============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 4 0.840 44.701 44.815 96.693 -99.200 -91.000 TYR 16 0.840 35.551 49.650 95.172 -99.200 -91.000 PHE 22 1.000 49.741 52.743 94.215 -99.200 -91.000 HIS 25 0.900 59.354 52.529 87.949 -99.200 -91.000 HIS 28 0.900 57.949 56.195 85.652 -99.200 -91.000 TYR 42 0.840 25.654 60.310 103.652 -99.200 -91.000 PHE 49 1.000 36.278 68.417 97.910 -99.200 -91.000 PHE 56 1.000 59.615 63.324 110.439 -99.200 -91.000 TYR 58 0.840 60.781 62.057 116.969 -99.200 -91.000 PHE 70 1.000 57.831 68.592 113.298 -99.200 -91.000 TYR 75 0.840 53.379 65.493 96.431 -99.200 -91.000 TYR 82 0.840 28.839 63.465 92.322 -99.200 -91.000 HIS 104 0.900 24.673 55.973 91.740 -99.200 -91.000 TYR 106 0.840 30.575 59.805 89.756 -99.200 -91.000 PHE 108 1.000 41.210 57.665 93.317 -99.200 -91.000 PHE 110 1.000 45.123 61.626 94.384 -99.200 -91.000 PHE 137 1.000 54.521 58.865 100.005 -99.200 -91.000 PHE 142 1.000 37.701 65.132 102.304 -99.200 -91.000 HIS 152 0.900 32.781 66.558 109.469 -99.200 -91.000 PHE 166 1.000 64.076 49.398 89.204 -99.200 -91.000 PHE 183 1.000 92.622 46.945 109.631 -99.200 -91.000 HIS 191 0.900 98.684 43.594 103.509 -99.200 -91.000 TYR 201 0.840 74.521 43.553 95.841 -99.200 -91.000 TYR 202 0.840 67.353 45.389 92.375 -99.200 -91.000 HIS 203 0.900 64.110 45.817 99.970 -99.200 -91.000 PHE 237 1.000 60.553 67.505 117.313 -99.200 -91.000 TYR 242 0.840 66.605 54.635 115.835 -99.200 -91.000 PHE 265 1.000 82.790 34.882 104.474 -99.200 -91.000 HIS 288 0.900 50.282 46.047 108.292 -99.200 -91.000 TYR 314 0.840 69.825 48.842 104.194 -99.200 -91.000 HIS 319 0.900 83.111 43.843 112.745 -99.200 -91.000 HIS 346 0.900 60.311 46.833 97.507 -99.200 -91.000 PHE 358 1.000 44.908 49.552 100.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sujA1 SER 5 HA -0.02 -0.10 0.29 -0.75 4.49 3.91 1sujA1 SER 5 HB2 -0.01 -0.04 0.04 -0.04 3.95 3.90 1sujA1 SER 5 HB3 -0.01 -0.07 -0.08 -0.04 3.93 3.73 1sujA1 LYS 6 H -0.04 0.07 0.18 -0.55 8.42 8.08 1sujA1 LYS 6 HA -0.12 0.25 0.95 -0.75 4.32 4.66 1sujA1 LYS 6 HB2 -0.09 -0.03 0.11 -0.04 1.87 1.82 1sujA1 LYS 6 HB3 -0.07 -0.06 0.18 -0.04 1.79 1.80 1sujA1 LYS 6 HG2 -0.66 -0.04 -0.22 -0.04 1.46 0.50 1sujA1 LYS 6 HG3 -0.34 0.17 0.09 -0.04 1.46 1.34 1sujA1 LYS 6 HD2 -0.01 -0.06 -0.00 -0.04 1.69 1.58 1sujA1 LYS 6 HD3 -0.10 -0.03 -0.04 -0.04 1.68 1.47 1sujA1 LYS 6 HE2 -0.09 0.04 -0.03 -0.04 2.99 2.87 1sujA1 LYS 6 HE3 -0.06 0.00 0.01 -0.04 2.99 2.90 1sujA1 VAL 7 H -0.21 0.57 0.33 -0.55 8.24 8.37 1sujA1 VAL 7 HA -0.08 0.23 0.90 -0.75 4.13 4.44 1sujA1 VAL 7 HB 0.13 0.02 -0.02 -0.04 2.12 2.21 1sujA1 VAL 7 HG13 0.02 0.00 -0.34 -0.04 0.97 0.61 1sujA1 VAL 7 HG23 0.07 -0.01 -0.24 -0.04 0.95 0.72 1sujA1 TYR 8 H 0.30 0.75 0.32 -0.55 8.29 9.11 1sujA1 TYR 8 HA 0.09 0.43 1.12 -0.75 4.56 5.45 1sujA1 TYR 8 HB2 0.43 -0.07 -0.04 -0.04 3.06 3.34 1sujA1 TYR 8 HB3 0.23 -0.01 -0.14 -0.04 2.98 3.02 1sujA1 TYR 8 HD2 0.02 0.13 -0.33 -0.04 7.15 6.92 1sujA1 TYR 8 HE2 -0.06 0.08 -0.11 -0.04 6.85 6.72 1sujA1 LYS 9 H 0.10 0.50 0.37 -0.55 8.42 8.84 1sujA1 LYS 9 HA -0.18 0.41 1.27 -0.75 4.32 5.06 1sujA1 LYS 9 HB2 -0.83 -0.02 0.02 -0.04 1.87 1.00 1sujA1 LYS 9 HB3 -0.92 -0.01 -0.15 -0.04 1.79 0.66 1sujA1 LYS 9 HG2 -0.09 0.01 -0.15 -0.04 1.46 1.19 1sujA1 LYS 9 HG3 -0.05 0.07 0.03 -0.04 1.46 1.46 1sujA1 LYS 9 HD2 -0.03 -0.05 -0.16 -0.04 1.69 1.40 1sujA1 LYS 9 HD3 -0.14 -0.03 -0.43 -0.04 1.68 1.04 1sujA1 LYS 9 HE2 -0.09 0.02 -0.15 -0.04 2.99 2.73 1sujA1 LYS 9 HE3 0.02 0.03 -0.13 -0.04 2.99 2.87 1sujA1 LYS 10 H -0.20 0.52 0.35 -0.55 8.42 8.54 1sujA1 LYS 10 HA -0.02 0.06 0.75 -0.75 4.32 4.36 1sujA1 LYS 10 HB2 -0.02 -0.01 -0.14 -0.04 1.87 1.65 1sujA1 LYS 10 HB3 -0.07 -0.02 0.02 -0.04 1.79 1.68 1sujA1 LYS 10 HG2 -0.01 0.12 -0.07 -0.04 1.46 1.46 1sujA1 LYS 10 HG3 0.03 -0.04 0.18 -0.04 1.46 1.59 1sujA1 LYS 10 HD2 0.00 -0.08 0.04 -0.04 1.69 1.62 1sujA1 LYS 10 HD3 -0.04 0.06 -0.02 -0.04 1.68 1.64 1sujA1 LYS 10 HE2 0.02 0.04 0.07 -0.04 2.99 3.07 1sujA1 LYS 10 HE3 0.05 -0.06 0.08 -0.04 2.99 3.01 1sujA1 THR 11 H -0.01 0.18 0.20 -0.55 8.28 8.09 1sujA1 THR 11 HA -0.00 0.16 1.02 -0.75 4.39 4.82 1sujA1 THR 11 HB -0.00 0.00 0.11 -0.04 4.32 4.39 1sujA1 THR 11 HG23 0.00 0.08 -0.06 -0.04 1.22 1.20 1sujA1 CYS 12 H 0.01 0.67 0.29 -0.55 8.50 8.93 1sujA1 CYS 12 HA 0.01 0.14 0.45 -0.75 4.58 4.43 1sujA1 CYS 12 HB2 0.03 0.14 -0.02 -0.04 2.97 3.09 1sujA1 CYS 12 HB3 0.04 0.01 -0.18 -0.04 2.97 2.80 1sujA1 PRO 13 HA -0.00 0.06 0.48 -0.51 4.44 4.48 1sujA1 PRO 13 HB2 0.00 0.05 0.31 -0.04 2.28 2.61 1sujA1 PRO 13 HB3 0.00 -0.03 0.13 -0.04 2.02 2.07 1sujA1 PRO 13 HG2 0.02 0.09 0.06 -0.04 2.03 2.16 1sujA1 PRO 13 HG3 0.01 -0.02 0.15 -0.04 2.03 2.13 1sujA1 PRO 13 HD2 0.02 0.16 0.24 -0.04 3.68 4.06 1sujA1 PRO 13 HD3 0.02 0.18 0.35 -0.04 3.65 4.16 1sujA1 ASN 14 H -0.03 0.43 0.09 -0.55 8.53 8.47 1sujA1 ASN 14 HA -0.05 0.14 0.55 -0.75 4.76 4.65 1sujA1 ASN 14 HB2 -0.15 0.01 0.17 -0.04 2.88 2.87 1sujA1 ASN 14 HB3 -0.06 -0.01 0.10 -0.04 2.79 2.78 1sujA1 ASN 14 HD21 -0.06 -0.02 -0.09 -0.04 7.03 6.82 1sujA1 ASN 14 HD22 -0.06 -0.03 -0.05 -0.04 7.74 7.56 1sujA1 ALA 15 H -0.04 0.47 -0.86 -0.55 8.40 7.43 1sujA1 ALA 15 HA -0.02 0.06 0.22 -0.75 4.34 3.84 1sujA1 ALA 15 HB3 -0.03 0.04 -0.04 -0.04 1.41 1.34 1sujA1 LYS 16 H -0.15 0.01 -0.64 -0.55 8.42 7.09 1sujA1 LYS 16 HA -0.13 0.18 0.65 -0.75 4.32 4.27 1sujA1 LYS 16 HB2 -0.53 -0.04 -0.02 -0.04 1.87 1.24 1sujA1 LYS 16 HB3 -0.47 -0.05 0.15 -0.04 1.79 1.38 1sujA1 LYS 16 HG2 -0.43 0.25 -0.06 -0.04 1.46 1.17 1sujA1 LYS 16 HG3 -1.54 -0.04 0.00 -0.04 1.46 -0.16 1sujA1 LYS 16 HD2 -0.18 -0.11 0.07 -0.04 1.69 1.43 1sujA1 LYS 16 HD3 -0.17 0.09 -0.02 -0.04 1.68 1.54 1sujA1 LYS 16 HE2 -0.14 0.08 -0.01 -0.04 2.99 2.87 1sujA1 LYS 16 HE3 -0.16 -0.02 0.01 -0.04 2.99 2.78 1sujA1 LEU 17 H -0.01 0.08 -0.53 -0.55 8.37 7.36 1sujA1 LEU 17 HA 0.05 0.26 0.49 -0.75 4.35 4.41 1sujA1 LEU 17 HB2 0.07 0.19 -0.08 -0.04 1.64 1.77 1sujA1 LEU 17 HB3 0.06 -0.15 -0.25 -0.04 1.64 1.26 1sujA1 LEU 17 HG 0.07 -0.02 -0.39 -0.04 1.64 1.26 1sujA1 LEU 17 HD13 0.06 0.08 -0.02 -0.04 0.93 1.01 1sujA1 LEU 17 HD23 0.09 -0.02 -0.31 -0.04 0.89 0.61 1sujA1 SER 18 H 0.11 0.48 0.29 -0.55 8.46 8.80 1sujA1 SER 18 HA 0.03 0.24 1.06 -0.75 4.49 5.06 1sujA1 SER 18 HB2 -0.06 0.01 -0.07 -0.04 3.95 3.79 1sujA1 SER 18 HB3 0.03 -0.06 -0.10 -0.04 3.93 3.76 1sujA1 ILE 19 H -0.04 0.55 0.40 -0.55 8.25 8.61 1sujA1 ILE 19 HA 0.28 0.22 1.12 -0.75 4.18 5.04 1sujA1 ILE 19 HB 0.07 -0.02 -0.12 -0.04 1.89 1.78 1sujA1 ILE 19 HG12 0.23 0.02 -0.23 -0.04 1.49 1.46 1sujA1 ILE 19 HG13 0.34 0.09 0.01 -0.04 1.21 1.61 1sujA1 ILE 19 HG23 -0.03 0.02 -0.06 -0.04 0.93 0.82 1sujA1 ILE 19 HD13 -0.07 -0.01 -0.22 -0.04 0.88 0.54 1sujA1 TYR 20 H 0.45 0.69 0.38 -0.55 8.29 9.26 1sujA1 TYR 20 HA 0.16 0.37 1.13 -0.75 4.56 5.47 1sujA1 TYR 20 HB2 0.09 -0.07 0.05 -0.04 3.06 3.08 1sujA1 TYR 20 HB3 0.09 0.02 -0.07 -0.04 2.98 2.98 1sujA1 TYR 20 HD2 0.07 0.01 -0.31 -0.04 7.15 6.89 1sujA1 TYR 20 HE2 0.04 -0.02 -0.21 -0.04 6.85 6.63 1sujA1 LEU 21 H 0.32 0.70 0.39 -0.55 8.37 9.23 1sujA1 LEU 21 HA 0.27 0.22 0.98 -0.75 4.35 5.06 1sujA1 LEU 21 HB2 0.45 0.00 0.03 -0.04 1.64 2.08 1sujA1 LEU 21 HB3 0.47 0.03 0.12 -0.04 1.64 2.22 1sujA1 LEU 21 HG 0.28 -0.07 -0.43 -0.04 1.64 1.38 1sujA1 LEU 21 HD13 0.20 0.00 -0.11 -0.04 0.93 0.97 1sujA1 LEU 21 HD23 0.46 0.02 -0.13 -0.04 0.89 1.20 1sujA1 GLY 22 H 0.26 0.29 0.25 -0.55 8.43 8.68 1sujA1 GLY 22 HA2 0.16 0.12 0.64 -0.51 4.01 4.42 1sujA1 GLY 22 HA3 0.14 -0.02 0.37 -0.51 4.01 4.00 1sujA1 LYS 23 H 0.26 0.20 0.01 -0.55 8.42 8.34 1sujA1 LYS 23 HA 0.17 0.14 0.49 -0.75 4.32 4.36 1sujA1 LYS 23 HB2 -0.28 -0.13 0.18 -0.04 1.87 1.61 1sujA1 LYS 23 HB3 -0.04 0.16 0.08 -0.04 1.79 1.95 1sujA1 LYS 23 HG2 -0.11 -0.16 -0.11 -0.04 1.46 1.04 1sujA1 LYS 23 HG3 -1.13 0.09 -0.12 -0.04 1.46 0.26 1sujA1 LYS 23 HD2 -0.23 0.03 0.07 -0.04 1.69 1.52 1sujA1 LYS 23 HD3 -0.07 -0.00 -0.02 -0.04 1.68 1.55 1sujA1 LYS 23 HE2 -0.29 0.04 0.09 -0.04 2.99 2.79 1sujA1 LYS 23 HE3 -0.03 -0.05 0.07 -0.04 2.99 2.93 1sujA1 ARG 24 H -0.39 0.13 0.16 -0.55 8.46 7.81 1sujA1 ARG 24 HA 0.10 0.17 0.74 -0.75 4.34 4.60 1sujA1 ARG 24 HB2 -0.43 -0.03 0.10 -0.04 1.90 1.50 1sujA1 ARG 24 HB3 -0.38 0.01 0.07 -0.04 1.80 1.46 1sujA1 ARG 24 HG2 -1.76 0.02 -0.03 -0.04 1.67 -0.13 1sujA1 ARG 24 HG3 -1.47 -0.02 -0.04 -0.04 1.67 0.11 1sujA1 ARG 24 HD2 -0.57 -0.06 0.02 -0.04 3.22 2.56 1sujA1 ARG 24 HD3 -0.74 -0.05 0.03 -0.04 3.22 2.42 1sujA1 ASP 25 H -0.33 0.06 0.11 -0.55 8.40 7.68 1sujA1 ASP 25 HA -0.02 0.24 1.11 -0.75 4.63 5.20 1sujA1 ASP 25 HB2 -0.14 -0.02 0.03 -0.04 2.71 2.55 1sujA1 ASP 25 HB3 -0.08 0.01 -0.01 -0.04 2.70 2.59 1sujA1 PHE 26 H 0.12 0.78 0.37 -0.55 8.34 9.06 1sujA1 PHE 26 HA 0.00 0.10 0.92 -0.75 4.62 4.89 1sujA1 PHE 26 HB2 -0.06 0.01 0.07 -0.04 3.15 3.13 1sujA1 PHE 26 HB3 0.00 0.08 -0.03 -0.04 3.06 3.07 1sujA1 PHE 26 HD2 0.04 0.10 -0.16 -0.04 7.28 7.22 1sujA1 PHE 26 HE2 0.13 0.00 -0.05 -0.04 7.38 7.41 1sujA1 PHE 26 HZ 0.17 -0.01 -0.00 -0.04 7.32 7.44 1sujA1 VAL 27 H 0.04 0.14 0.15 -0.55 8.24 8.02 1sujA1 VAL 27 HA -0.07 0.20 0.78 -0.75 4.13 4.28 1sujA1 VAL 27 HB -0.11 -0.04 0.09 -0.04 2.12 2.01 1sujA1 VAL 27 HG13 -0.39 -0.00 -0.33 -0.04 0.97 0.21 1sujA1 VAL 27 HG23 -0.05 -0.00 -0.09 -0.04 0.95 0.76 1sujA1 ASP 28 H -0.09 0.99 0.45 -0.55 8.40 9.20 1sujA1 ASP 28 HA -0.06 0.02 0.84 -0.75 4.63 4.68 1sujA1 ASP 28 HB2 -0.08 -0.03 0.02 -0.04 2.71 2.57 1sujA1 ASP 28 HB3 -0.04 -0.07 0.23 -0.04 2.70 2.78 1sujA1 HIS 29 H -0.02 0.38 0.16 -0.55 8.41 8.39 1sujA1 HIS 29 HA 0.27 0.07 0.52 -0.75 4.63 4.74 1sujA1 HIS 29 HB2 -0.17 0.07 0.19 -0.04 3.26 3.32 1sujA1 HIS 29 HB3 0.18 -0.15 0.18 -0.04 3.20 3.36 1sujA1 HIS 29 HD2 0.26 -0.03 -0.04 -0.04 6.97 7.12 1sujA1 HIS 29 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.65 1sujA1 VAL 30 H 0.18 -0.18 0.22 -0.55 8.24 7.92 1sujA1 VAL 30 HA 0.04 0.36 1.02 -0.75 4.13 4.79 1sujA1 VAL 30 HB 0.05 -0.13 0.12 -0.04 2.12 2.11 1sujA1 VAL 30 HG13 0.03 0.01 -0.06 -0.04 0.97 0.90 1sujA1 VAL 30 HG23 -0.01 0.04 -0.10 -0.04 0.95 0.84 1sujA1 GLU 31 H 0.14 -0.10 0.23 -0.55 8.60 8.33 1sujA1 GLU 31 HA 0.08 0.15 0.51 -0.75 4.29 4.28 1sujA1 GLU 31 HB2 0.17 -0.06 0.12 -0.04 2.09 2.27 1sujA1 GLU 31 HB3 0.10 0.05 0.08 -0.04 1.99 2.18 1sujA1 GLU 31 HG2 0.08 -0.08 0.08 -0.04 2.34 2.38 1sujA1 GLU 31 HG3 0.07 0.02 0.05 -0.04 2.34 2.44 1sujA1 HIS 32 H 0.13 0.01 -0.15 -0.55 8.41 7.86 1sujA1 HIS 32 HA 0.07 0.20 0.42 -0.75 4.63 4.56 1sujA1 HIS 32 HB2 0.05 0.07 0.09 -0.04 3.26 3.43 1sujA1 HIS 32 HB3 0.04 0.00 -0.30 -0.04 3.20 2.90 1sujA1 HIS 32 HD2 0.05 0.23 -0.26 -0.04 6.97 6.95 1sujA1 HIS 32 HE1 -0.55 -0.02 -0.07 -0.04 7.75 7.07 1sujA1 VAL 33 H 0.12 0.30 0.08 -0.55 8.24 8.20 1sujA1 VAL 33 HA -0.07 0.13 1.00 -0.75 4.13 4.44 1sujA1 VAL 33 HB 0.04 0.07 -0.10 -0.04 2.12 2.09 1sujA1 VAL 33 HG13 -0.01 0.06 -0.13 -0.04 0.97 0.85 1sujA1 VAL 33 HG23 -0.01 -0.00 -0.30 -0.04 0.95 0.60 1sujA1 GLU 34 H 0.09 0.46 0.20 -0.55 8.60 8.80 1sujA1 GLU 34 HA 0.22 0.05 0.48 -0.75 4.29 4.28 1sujA1 GLU 34 HB2 0.29 -0.07 0.10 -0.04 2.09 2.37 1sujA1 GLU 34 HB3 0.23 0.06 0.13 -0.04 1.99 2.36 1sujA1 GLU 34 HG2 0.26 -0.01 0.07 -0.04 2.34 2.62 1sujA1 GLU 34 HG3 0.14 0.44 0.28 -0.04 2.34 3.16 1sujA1 PRO 35 HA 0.11 0.22 0.61 -0.51 4.44 4.87 1sujA1 PRO 35 HB2 0.09 -0.04 -0.09 -0.04 2.28 2.20 1sujA1 PRO 35 HB3 0.10 0.03 0.06 -0.04 2.02 2.17 1sujA1 PRO 35 HG2 0.14 -0.03 0.09 -0.04 2.03 2.19 1sujA1 PRO 35 HG3 0.10 0.02 0.07 -0.04 2.03 2.17 1sujA1 PRO 35 HD2 0.18 0.03 0.25 -0.04 3.68 4.10 1sujA1 PRO 35 HD3 0.16 0.16 0.23 -0.04 3.65 4.16 1sujA1 VAL 36 H 0.10 0.81 0.29 -0.55 8.24 8.88 1sujA1 VAL 36 HA -0.17 0.16 0.82 -0.75 4.13 4.18 1sujA1 VAL 36 HB 0.20 -0.11 0.23 -0.04 2.12 2.41 1sujA1 VAL 36 HG13 -0.09 0.01 -0.10 -0.04 0.97 0.74 1sujA1 VAL 36 HG23 -0.67 0.03 -0.09 -0.04 0.95 0.17 1sujA1 ASP 37 H 0.16 0.23 0.01 -0.55 8.40 8.26 1sujA1 ASP 37 HA -0.19 0.26 1.08 -0.75 4.63 5.03 1sujA1 ASP 37 HB2 -0.11 0.02 0.12 -0.04 2.71 2.70 1sujA1 ASP 37 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.63 1sujA1 GLY 38 H -0.84 0.60 0.41 -0.55 8.43 8.05 1sujA1 GLY 38 HA2 -0.15 -0.05 0.38 -0.51 4.01 3.68 1sujA1 GLY 38 HA3 -0.26 0.30 0.57 -0.51 4.01 4.10 1sujA1 VAL 39 H 0.10 0.47 0.32 -0.55 8.24 8.57 1sujA1 VAL 39 HA 0.02 0.23 0.75 -0.75 4.13 4.37 1sujA1 VAL 39 HB -0.01 0.05 -0.28 -0.04 2.12 1.83 1sujA1 VAL 39 HG13 -0.11 -0.02 -0.36 -0.04 0.97 0.45 1sujA1 VAL 39 HG23 -0.07 -0.02 -0.34 -0.04 0.95 0.49 1sujA1 VAL 40 H 0.24 0.60 0.29 -0.55 8.24 8.81 1sujA1 VAL 40 HA 0.30 0.17 1.10 -0.75 4.13 4.94 1sujA1 VAL 40 HB 0.15 0.08 0.04 -0.04 2.12 2.35 1sujA1 VAL 40 HG13 0.21 -0.02 -0.16 -0.04 0.97 0.96 1sujA1 VAL 40 HG23 0.20 0.04 -0.07 -0.04 0.95 1.08 1sujA1 LEU 41 H 0.23 0.52 0.26 -0.55 8.37 8.84 1sujA1 LEU 41 HA 0.10 0.30 0.94 -0.75 4.35 4.94 1sujA1 LEU 41 HB2 0.12 -0.03 -0.07 -0.04 1.64 1.62 1sujA1 LEU 41 HB3 0.21 -0.14 0.08 -0.04 1.64 1.74 1sujA1 LEU 41 HG 0.09 0.09 -0.21 -0.04 1.64 1.57 1sujA1 LEU 41 HD13 0.04 0.05 -0.20 -0.04 0.93 0.78 1sujA1 LEU 41 HD23 0.10 -0.02 -0.09 -0.04 0.89 0.84 1sujA1 ILE 42 H 0.12 0.81 0.34 -0.55 8.25 8.97 1sujA1 ILE 42 HA 0.03 0.22 1.09 -0.75 4.18 4.77 1sujA1 ILE 42 HB -0.12 0.01 -0.02 -0.04 1.89 1.72 1sujA1 ILE 42 HG12 0.02 0.03 -0.29 -0.04 1.49 1.20 1sujA1 ILE 42 HG13 0.13 0.05 -0.39 -0.04 1.21 0.95 1sujA1 ILE 42 HG23 -0.18 -0.00 -0.09 -0.04 0.93 0.61 1sujA1 ILE 42 HD13 -0.25 -0.00 -0.13 -0.04 0.88 0.47 1sujA1 ASP 43 H -0.02 0.26 0.10 -0.55 8.40 8.20 1sujA1 ASP 43 HA -0.12 0.20 0.86 -0.75 4.63 4.82 1sujA1 ASP 43 HB2 0.00 0.12 0.01 -0.04 2.71 2.80 1sujA1 ASP 43 HB3 0.11 -0.02 0.27 -0.04 2.70 3.02 1sujA1 PRO 44 HA -0.19 0.14 0.34 -0.51 4.44 4.23 1sujA1 PRO 44 HB2 -0.17 -0.06 0.07 -0.04 2.28 2.08 1sujA1 PRO 44 HB3 -0.11 0.07 0.02 -0.04 2.02 1.95 1sujA1 PRO 44 HG2 -1.31 0.04 0.04 -0.04 2.03 0.76 1sujA1 PRO 44 HG3 -0.45 0.07 -0.01 -0.04 2.03 1.61 1sujA1 PRO 44 HD2 -0.54 0.07 0.19 -0.04 3.68 3.36 1sujA1 PRO 44 HD3 -0.53 0.39 -0.27 -0.04 3.65 3.19 1sujA1 GLU 45 H -0.06 0.09 -0.15 -0.55 8.60 7.93 1sujA1 GLU 45 HA -0.01 0.07 0.31 -0.75 4.29 3.91 1sujA1 GLU 45 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 1sujA1 GLU 45 HB3 0.02 -0.05 0.04 -0.04 1.99 1.96 1sujA1 GLU 45 HG2 0.03 0.03 -0.19 -0.04 2.34 2.18 1sujA1 GLU 45 HG3 0.01 0.00 0.01 -0.04 2.34 2.32 1sujA1 TYR 46 H 0.11 0.02 -0.25 -0.55 8.29 7.62 1sujA1 TYR 46 HA -0.02 0.02 0.41 -0.75 4.56 4.22 1sujA1 TYR 46 HB2 -0.02 -0.05 0.10 -0.04 3.06 3.06 1sujA1 TYR 46 HB3 -0.04 0.10 0.18 -0.04 2.98 3.19 1sujA1 TYR 46 HD2 -0.01 0.03 0.01 -0.04 7.15 7.14 1sujA1 TYR 46 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 1sujA1 LEU 47 H 0.01 0.72 -0.03 -0.55 8.37 8.53 1sujA1 LEU 47 HA -0.26 -0.00 0.38 -0.75 4.35 3.71 1sujA1 LEU 47 HB2 -0.02 -0.04 0.05 -0.04 1.64 1.59 1sujA1 LEU 47 HB3 -0.11 0.01 0.11 -0.04 1.64 1.60 1sujA1 LEU 47 HG -0.02 -0.02 -0.03 -0.04 1.64 1.53 1sujA1 LEU 47 HD13 -0.02 0.00 -0.18 -0.04 0.93 0.69 1sujA1 LEU 47 HD23 -0.14 -0.01 -0.12 -0.04 0.89 0.57 1sujA1 LYS 48 H -0.22 0.66 0.07 -0.55 8.42 8.39 1sujA1 LYS 48 HA -0.05 0.09 0.54 -0.75 4.32 4.15 1sujA1 LYS 48 HB2 -0.04 -0.08 0.08 -0.04 1.87 1.79 1sujA1 LYS 48 HB3 -0.07 0.20 0.13 -0.04 1.79 2.02 1sujA1 LYS 48 HG2 -0.14 0.13 0.20 -0.04 1.46 1.61 1sujA1 LYS 48 HG3 -0.09 -0.07 0.24 -0.04 1.46 1.50 1sujA1 LYS 48 HD2 -0.04 0.01 0.07 -0.04 1.69 1.68 1sujA1 LYS 48 HD3 -0.05 -0.06 0.06 -0.04 1.68 1.59 1sujA1 LYS 48 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.91 1sujA1 LYS 48 HE3 -0.03 0.03 0.00 -0.04 2.99 2.95 1sujA1 ASP 49 H -0.01 0.31 0.29 -0.55 8.40 8.45 1sujA1 ASP 49 HA -0.00 0.02 0.34 -0.75 4.63 4.23 1sujA1 ASP 49 HB2 -0.02 -0.07 -0.46 -0.04 2.71 2.12 1sujA1 ASP 49 HB3 -0.02 0.05 0.19 -0.04 2.70 2.89 1sujA1 ARG 50 H -0.02 0.13 -0.52 -0.55 8.46 7.50 1sujA1 ARG 50 HA 0.01 0.16 0.77 -0.75 4.34 4.52 1sujA1 ARG 50 HB2 -0.03 -0.05 -0.14 -0.04 1.90 1.64 1sujA1 ARG 50 HB3 0.03 0.02 -0.02 -0.04 1.80 1.79 1sujA1 ARG 50 HG2 0.00 -0.00 -0.19 -0.04 1.67 1.44 1sujA1 ARG 50 HG3 -0.07 0.07 -0.22 -0.04 1.67 1.41 1sujA1 ARG 50 HD2 0.01 -0.01 -0.19 -0.04 3.22 2.99 1sujA1 ARG 50 HD3 0.07 -0.09 -0.23 -0.04 3.22 2.92 1sujA1 LYS 51 H 0.00 0.45 0.29 -0.55 8.42 8.60 1sujA1 LYS 51 HA -0.12 0.25 0.89 -0.75 4.32 4.59 1sujA1 LYS 51 HB2 -0.43 -0.04 0.04 -0.04 1.87 1.40 1sujA1 LYS 51 HB3 -0.56 0.07 0.14 -0.04 1.79 1.40 1sujA1 LYS 51 HG2 -0.16 0.02 0.03 -0.04 1.46 1.31 1sujA1 LYS 51 HG3 -0.05 -0.06 0.06 -0.04 1.46 1.37 1sujA1 LYS 51 HD2 0.15 0.14 0.07 -0.04 1.69 2.01 1sujA1 LYS 51 HD3 -0.08 -0.07 0.02 -0.04 1.68 1.52 1sujA1 LYS 51 HE2 0.05 -0.10 0.07 -0.04 2.99 2.97 1sujA1 LYS 51 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.93 1sujA1 VAL 52 H -0.24 0.77 0.38 -0.55 8.24 8.60 1sujA1 VAL 52 HA -0.19 0.32 1.17 -0.75 4.13 4.68 1sujA1 VAL 52 HB -0.05 -0.09 0.15 -0.04 2.12 2.09 1sujA1 VAL 52 HG13 -0.06 0.00 -0.16 -0.04 0.97 0.72 1sujA1 VAL 52 HG23 -0.04 0.00 -0.15 -0.04 0.95 0.72 1sujA1 PHE 53 H -0.38 0.54 0.31 -0.55 8.34 8.26 1sujA1 PHE 53 HA -0.19 0.22 1.19 -0.75 4.62 5.08 1sujA1 PHE 53 HB2 -1.26 -0.03 -0.08 -0.04 3.15 1.73 1sujA1 PHE 53 HB3 -0.28 -0.02 -0.05 -0.04 3.06 2.67 1sujA1 PHE 53 HD2 -0.23 0.03 -0.35 -0.04 7.28 6.70 1sujA1 PHE 53 HE2 -0.00 0.03 -0.36 -0.04 7.38 7.00 1sujA1 PHE 53 HZ -0.01 0.10 -0.16 -0.04 7.32 7.21 1sujA1 VAL 54 H 0.06 0.57 0.34 -0.55 8.24 8.67 1sujA1 VAL 54 HA -0.05 0.36 1.07 -0.75 4.13 4.76 1sujA1 VAL 54 HB -0.17 -0.06 0.05 -0.04 2.12 1.90 1sujA1 VAL 54 HG13 -0.44 0.01 -0.20 -0.04 0.97 0.29 1sujA1 VAL 54 HG23 -0.23 -0.02 -0.24 -0.04 0.95 0.42 1sujA1 THR 55 H 0.08 0.63 0.35 -0.55 8.28 8.79 1sujA1 THR 55 HA 0.05 0.29 1.27 -0.75 4.39 5.25 1sujA1 THR 55 HB -0.02 0.06 0.05 -0.04 4.32 4.37 1sujA1 THR 55 HG23 0.17 -0.03 -0.15 -0.04 1.22 1.17 1sujA1 LEU 56 H -0.35 0.71 0.40 -0.55 8.37 8.59 1sujA1 LEU 56 HA -0.23 0.33 0.98 -0.75 4.35 4.67 1sujA1 LEU 56 HB2 -1.07 0.02 -0.08 -0.04 1.64 0.47 1sujA1 LEU 56 HB3 -0.83 -0.08 0.13 -0.04 1.64 0.82 1sujA1 LEU 56 HG 0.01 -0.04 -0.32 -0.04 1.64 1.25 1sujA1 LEU 56 HD13 0.02 0.03 -0.17 -0.04 0.93 0.77 1sujA1 LEU 56 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.65 1sujA1 THR 57 H -0.07 0.69 0.34 -0.55 8.28 8.68 1sujA1 THR 57 HA -0.08 0.27 1.30 -0.75 4.39 5.13 1sujA1 THR 57 HB -0.08 -0.05 0.08 -0.04 4.32 4.23 1sujA1 THR 57 HG23 -0.09 -0.00 -0.18 -0.04 1.22 0.90 1sujA1 CYS 58 H -0.05 0.85 0.41 -0.55 8.50 9.17 1sujA1 CYS 58 HA -0.74 0.44 1.11 -0.75 4.58 4.63 1sujA1 CYS 58 HB2 -0.59 -0.02 0.06 -0.04 2.97 2.38 1sujA1 CYS 58 HB3 -0.09 -0.11 0.24 -0.04 2.97 2.97 1sujA1 ALA 59 H -0.23 0.56 0.33 -0.55 8.40 8.52 1sujA1 ALA 59 HA -0.05 0.20 1.23 -0.75 4.34 4.97 1sujA1 ALA 59 HB3 -0.09 -0.02 -0.11 -0.04 1.41 1.15 1sujA1 PHE 60 H 0.11 0.63 0.40 -0.55 8.34 8.94 1sujA1 PHE 60 HA 0.00 0.36 1.14 -0.75 4.62 5.37 1sujA1 PHE 60 HB2 0.04 0.05 0.07 -0.04 3.15 3.27 1sujA1 PHE 60 HB3 0.04 -0.02 0.22 -0.04 3.06 3.26 1sujA1 PHE 60 HD2 0.18 0.01 -0.11 -0.04 7.28 7.32 1sujA1 PHE 60 HE2 0.30 -0.05 -0.10 -0.04 7.38 7.49 1sujA1 PHE 60 HZ 0.28 -0.09 0.01 -0.04 7.32 7.47 1sujA1 ARG 61 H -0.53 0.65 0.44 -0.55 8.46 8.47 1sujA1 ARG 61 HA -0.29 0.26 1.13 -0.75 4.34 4.68 1sujA1 ARG 61 HB2 -0.17 0.05 0.02 -0.04 1.90 1.76 1sujA1 ARG 61 HB3 -0.17 -0.05 -0.12 -0.04 1.80 1.42 1sujA1 ARG 61 HG2 -0.19 0.09 0.07 -0.04 1.67 1.60 1sujA1 ARG 61 HG3 -0.20 -0.02 -0.19 -0.04 1.67 1.22 1sujA1 ARG 61 HD2 -0.11 0.08 -0.14 -0.04 3.22 3.01 1sujA1 ARG 61 HD3 -0.10 -0.04 -0.13 -0.04 3.22 2.91 1sujA1 TYR 62 H -0.09 0.60 0.39 -0.55 8.29 8.64 1sujA1 TYR 62 HA -0.15 0.25 1.06 -0.75 4.56 4.97 1sujA1 TYR 62 HB2 0.00 -0.04 -0.09 -0.04 3.06 2.90 1sujA1 TYR 62 HB3 0.08 -0.08 0.11 -0.04 2.98 3.04 1sujA1 TYR 62 HD2 0.22 -0.01 -0.13 -0.04 7.15 7.19 1sujA1 TYR 62 HE2 0.21 0.00 -0.03 -0.04 6.85 7.00 1sujA1 GLY 63 H -0.59 0.84 0.23 -0.55 8.43 8.36 1sujA1 GLY 63 HA2 -0.21 -0.14 0.33 -0.51 4.01 3.49 1sujA1 GLY 63 HA3 -0.03 0.27 0.79 -0.51 4.01 4.53 1sujA1 ARG 64 H -0.04 0.09 0.13 -0.55 8.46 8.09 1sujA1 ARG 64 HA -0.04 -0.23 0.34 -0.75 4.34 3.66 1sujA1 ARG 64 HB2 -0.07 0.28 0.23 -0.04 1.90 2.29 1sujA1 ARG 64 HB3 -0.05 0.02 -0.04 -0.04 1.80 1.69 1sujA1 ARG 64 HG2 -0.04 -0.07 -0.16 -0.04 1.67 1.36 1sujA1 ARG 64 HG3 -0.05 -0.05 -0.55 -0.04 1.67 0.97 1sujA1 ARG 64 HD2 -0.07 -0.04 -0.16 -0.04 3.22 2.91 1sujA1 ARG 64 HD3 -0.08 0.07 -0.20 -0.04 3.22 2.97 1sujA1 ASP 65 H -0.03 -0.08 0.05 -0.55 8.40 7.79 1sujA1 ASP 65 HA -0.05 0.06 0.27 -0.75 4.63 4.16 1sujA1 ASP 65 HB2 -0.02 -0.04 -0.03 -0.04 2.71 2.58 1sujA1 ASP 65 HB3 -0.02 0.01 0.08 -0.04 2.70 2.72 1sujA1 ASP 66 H -0.03 0.08 0.09 -0.55 8.40 7.98 1sujA1 ASP 66 HA -0.04 0.03 0.36 -0.75 4.63 4.22 1sujA1 ASP 66 HB2 -0.02 -0.01 0.10 -0.04 2.71 2.74 1sujA1 ASP 66 HB3 -0.02 -0.13 0.04 -0.04 2.70 2.54 1sujA1 LEU 67 H -0.03 -0.11 -0.06 -0.55 8.37 7.63 1sujA1 LEU 67 HA -0.03 0.24 1.03 -0.75 4.35 4.83 1sujA1 LEU 67 HB2 -0.02 -0.07 0.10 -0.04 1.64 1.61 1sujA1 LEU 67 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.59 1sujA1 LEU 67 HG -0.02 -0.10 -0.21 -0.04 1.64 1.26 1sujA1 LEU 67 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 1sujA1 LEU 67 HD23 -0.03 0.06 -0.04 -0.04 0.89 0.84 1sujA1 ASP 68 H -0.02 0.06 0.02 -0.55 8.40 7.91 1sujA1 ASP 68 HA -0.03 0.08 0.48 -0.75 4.63 4.41 1sujA1 ASP 68 HB2 -0.02 -0.06 -0.06 -0.04 2.71 2.53 1sujA1 ASP 68 HB3 -0.02 0.03 -0.09 -0.04 2.70 2.58 1sujA1 LEU 69 H -0.02 0.09 -0.02 -0.55 8.37 7.87 1sujA1 LEU 69 HA -0.01 0.30 1.04 -0.75 4.35 4.92 1sujA1 LEU 69 HB2 -0.02 -0.01 -0.02 -0.04 1.64 1.56 1sujA1 LEU 69 HB3 -0.01 -0.24 0.26 -0.04 1.64 1.60 1sujA1 LEU 69 HG -0.00 0.09 -0.10 -0.04 1.64 1.58 1sujA1 LEU 69 HD13 -0.01 0.03 0.02 -0.04 0.93 0.94 1sujA1 LEU 69 HD23 -0.00 -0.04 0.09 -0.04 0.89 0.89 1sujA1 ILE 70 H -0.01 -0.07 0.14 -0.55 8.25 7.76 1sujA1 ILE 70 HA -0.01 0.11 0.39 -0.75 4.18 3.93 1sujA1 ILE 70 HB -0.00 0.26 0.16 -0.04 1.89 2.27 1sujA1 ILE 70 HG12 0.00 -0.02 -0.03 -0.04 1.49 1.40 1sujA1 ILE 70 HG13 0.01 0.02 -0.29 -0.04 1.21 0.91 1sujA1 ILE 70 HG23 0.00 -0.05 -0.17 -0.04 0.93 0.67 1sujA1 ILE 70 HD13 -0.00 0.00 0.08 -0.04 0.88 0.92 1sujA1 GLY 71 H 0.00 -0.05 0.15 -0.55 8.43 8.00 1sujA1 GLY 71 HA2 0.02 0.08 0.28 -0.51 4.01 3.88 1sujA1 GLY 71 HA3 0.02 -0.09 0.48 -0.51 4.01 3.92 1sujA1 MET 72 H 0.06 0.04 0.20 -0.55 8.47 8.21 1sujA1 MET 72 HA 0.06 0.24 0.90 -0.75 4.52 4.97 1sujA1 MET 72 HB2 0.11 0.03 0.05 -0.04 2.15 2.30 1sujA1 MET 72 HB3 0.15 -0.07 0.12 -0.04 2.03 2.18 1sujA1 MET 72 HG2 0.27 -0.02 -0.28 -0.04 2.63 2.57 1sujA1 MET 72 HG3 0.16 0.05 0.03 -0.04 2.56 2.76 1sujA1 MET 72 HE3 0.23 -0.01 -0.04 -0.04 2.10 2.23 1sujA1 SER 73 H 0.03 0.29 0.22 -0.55 8.46 8.45 1sujA1 SER 73 HA 0.05 0.30 0.73 -0.75 4.49 4.81 1sujA1 SER 73 HB2 -0.04 0.09 0.03 -0.04 3.95 3.98 1sujA1 SER 73 HB3 -0.02 -0.06 -0.36 -0.04 3.93 3.45 1sujA1 PHE 74 H 0.01 0.61 0.35 -0.55 8.34 8.76 1sujA1 PHE 74 HA -0.25 0.15 0.79 -0.75 4.62 4.56 1sujA1 PHE 74 HB2 -1.30 0.03 -0.09 -0.04 3.15 1.74 1sujA1 PHE 74 HB3 -0.41 -0.08 0.05 -0.04 3.06 2.59 1sujA1 PHE 74 HD2 0.02 -0.02 -0.07 -0.04 7.28 7.17 1sujA1 PHE 74 HE2 0.11 -0.00 -0.08 -0.04 7.38 7.37 1sujA1 PHE 74 HZ 0.06 0.02 -0.08 -0.04 7.32 7.27 1sujA1 ARG 75 H -0.87 0.27 0.19 -0.55 8.46 7.50 1sujA1 ARG 75 HA -0.31 0.34 1.00 -0.75 4.34 4.62 1sujA1 ARG 75 HB2 -0.20 0.01 -0.16 -0.04 1.90 1.51 1sujA1 ARG 75 HB3 -0.25 -0.03 0.02 -0.04 1.80 1.50 1sujA1 ARG 75 HG2 -0.17 -0.05 -0.24 -0.04 1.67 1.17 1sujA1 ARG 75 HG3 -0.16 0.10 0.01 -0.04 1.67 1.58 1sujA1 ARG 75 HD2 -0.12 0.01 -0.09 -0.04 3.22 2.98 1sujA1 ARG 75 HD3 -0.13 -0.02 -0.10 -0.04 3.22 2.93 1sujA1 LYS 76 H -0.11 0.64 0.30 -0.55 8.42 8.70 1sujA1 LYS 76 HA -0.17 0.11 0.80 -0.75 4.32 4.30 1sujA1 LYS 76 HB2 -0.18 0.00 -0.20 -0.04 1.87 1.44 1sujA1 LYS 76 HB3 0.15 -0.04 0.06 -0.04 1.79 1.92 1sujA1 LYS 76 HG2 0.02 0.13 -0.35 -0.04 1.46 1.22 1sujA1 LYS 76 HG3 -0.00 -0.00 0.05 -0.04 1.46 1.47 1sujA1 LYS 76 HD2 0.24 -0.04 -0.06 -0.04 1.69 1.79 1sujA1 LYS 76 HD3 0.11 -0.01 -0.09 -0.04 1.68 1.65 1sujA1 LYS 76 HE2 0.04 0.09 -0.05 -0.04 2.99 3.03 1sujA1 LYS 76 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 1sujA1 ASP 77 H -0.07 0.16 0.13 -0.55 8.40 8.08 1sujA1 ASP 77 HA -0.05 0.15 0.78 -0.75 4.63 4.75 1sujA1 ASP 77 HB2 -0.06 -0.01 0.15 -0.04 2.71 2.75 1sujA1 ASP 77 HB3 -0.06 0.01 -0.03 -0.04 2.70 2.58 1sujA1 LEU 78 H -0.01 0.63 0.45 -0.55 8.37 8.89 1sujA1 LEU 78 HA 0.03 0.11 0.76 -0.75 4.35 4.50 1sujA1 LEU 78 HB2 0.01 0.03 0.04 -0.04 1.64 1.68 1sujA1 LEU 78 HB3 0.03 0.04 0.15 -0.04 1.64 1.82 1sujA1 LEU 78 HG 0.05 0.02 0.02 -0.04 1.64 1.68 1sujA1 LEU 78 HD13 0.04 0.05 -0.10 -0.04 0.93 0.88 1sujA1 LEU 78 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.76 1sujA1 TYR 79 H 0.03 0.24 0.17 -0.55 8.29 8.18 1sujA1 TYR 79 HA -0.02 0.08 0.57 -0.75 4.56 4.44 1sujA1 TYR 79 HB2 -0.01 0.22 -0.19 -0.04 3.06 3.04 1sujA1 TYR 79 HB3 -0.06 -0.07 0.01 -0.04 2.98 2.82 1sujA1 TYR 79 HD2 0.01 0.01 -0.10 -0.04 7.15 7.03 1sujA1 TYR 79 HE2 0.04 -0.01 -0.06 -0.04 6.85 6.78 1sujA1 SER 80 H -0.51 0.28 0.18 -0.55 8.46 7.87 1sujA1 SER 80 HA -0.22 0.33 0.89 -0.75 4.49 4.74 1sujA1 SER 80 HB2 -0.13 0.04 0.03 -0.04 3.95 3.84 1sujA1 SER 80 HB3 -0.12 -0.01 -0.12 -0.04 3.93 3.65 1sujA1 LEU 81 H -0.25 0.71 0.41 -0.55 8.37 8.70 1sujA1 LEU 81 HA -0.11 0.16 0.93 -0.75 4.35 4.57 1sujA1 LEU 81 HB2 -0.28 -0.03 0.14 -0.04 1.64 1.43 1sujA1 LEU 81 HB3 0.16 0.05 0.01 -0.04 1.64 1.81 1sujA1 LEU 81 HG -0.39 -0.05 -0.26 -0.04 1.64 0.89 1sujA1 LEU 81 HD13 0.27 -0.00 -0.12 -0.04 0.93 1.03 1sujA1 LEU 81 HD23 0.02 0.03 0.05 -0.04 0.89 0.94 1sujA1 ALA 82 H 0.05 0.27 0.21 -0.55 8.40 8.38 1sujA1 ALA 82 HA 0.15 0.26 0.98 -0.75 4.34 4.97 1sujA1 ALA 82 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.33 1sujA1 THR 83 H 0.20 0.46 0.27 -0.55 8.28 8.66 1sujA1 THR 83 HA 0.13 0.13 0.84 -0.75 4.39 4.73 1sujA1 THR 83 HB 0.02 0.00 -0.01 -0.04 4.32 4.29 1sujA1 THR 83 HG23 0.01 0.03 -0.12 -0.04 1.22 1.10 1sujA1 GLN 84 H 0.08 0.18 0.12 -0.55 8.47 8.30 1sujA1 GLN 84 HA -0.28 0.12 0.69 -0.75 4.36 4.14 1sujA1 GLN 84 HB2 0.05 -0.08 0.04 -0.04 2.15 2.12 1sujA1 GLN 84 HB3 -0.05 -0.01 0.15 -0.04 2.02 2.07 1sujA1 GLN 84 HG2 -0.29 0.08 -0.43 -0.04 2.40 1.72 1sujA1 GLN 84 HG3 -0.61 -0.01 -0.10 -0.04 2.39 1.63 1sujA1 GLN 84 HE21 -0.15 -0.10 -0.05 -0.04 6.97 6.63 1sujA1 GLN 84 HE22 -0.24 0.48 -0.16 -0.04 7.69 7.73 1sujA1 VAL 85 H -0.16 0.51 0.33 -0.55 8.24 8.37 1sujA1 VAL 85 HA 0.00 0.13 0.67 -0.75 4.13 4.18 1sujA1 VAL 85 HB 0.14 0.08 -0.12 -0.04 2.12 2.17 1sujA1 VAL 85 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.80 1sujA1 VAL 85 HG23 -0.01 0.04 -0.18 -0.04 0.95 0.76 1sujA1 TYR 86 H -0.17 0.40 0.18 -0.55 8.29 8.15 1sujA1 TYR 86 HA -0.33 0.10 0.65 -0.75 4.56 4.23 1sujA1 TYR 86 HB2 -0.54 0.05 -0.14 -0.04 3.06 2.39 1sujA1 TYR 86 HB3 -0.29 -0.09 0.08 -0.04 2.98 2.64 1sujA1 TYR 86 HD2 -1.04 0.00 -0.09 -0.04 7.15 5.98 1sujA1 TYR 86 HE2 -0.18 0.04 0.00 -0.04 6.85 6.68 1sujA1 PRO 87 HA -1.48 0.07 0.40 -0.51 4.44 2.92 1sujA1 PRO 87 HB2 -0.38 0.07 0.02 -0.04 2.28 1.95 1sujA1 PRO 87 HB3 -0.64 0.01 0.10 -0.04 2.02 1.45 1sujA1 PRO 87 HG2 -0.35 0.00 0.07 -0.04 2.03 1.71 1sujA1 PRO 87 HG3 -0.90 0.04 0.04 -0.04 2.03 1.16 1sujA1 PRO 87 HD2 -0.34 0.04 0.24 -0.04 3.68 3.58 1sujA1 PRO 87 HD3 -0.36 0.17 0.42 -0.04 3.65 3.84 1sujA1 PRO 88 HA -0.07 0.18 0.39 -0.51 4.44 4.43 1sujA1 PRO 88 HB2 0.04 -0.02 -0.02 -0.04 2.28 2.24 1sujA1 PRO 88 HB3 0.07 0.02 0.12 -0.04 2.02 2.19 1sujA1 PRO 88 HG2 0.41 0.01 0.10 -0.04 2.03 2.50 1sujA1 PRO 88 HG3 0.15 0.30 0.18 -0.04 2.03 2.62 1sujA1 PRO 88 HD2 -0.12 0.07 0.17 -0.04 3.68 3.76 1sujA1 PRO 88 HD3 -0.50 0.02 0.27 -0.04 3.65 3.39 1sujA1 GLU 89 H -0.02 0.14 -0.06 -0.55 8.60 8.12 1sujA1 GLU 89 HA -0.03 0.13 0.58 -0.75 4.29 4.21 1sujA1 GLU 89 HB2 -0.05 0.11 -0.25 -0.04 2.09 1.87 1sujA1 GLU 89 HB3 -0.02 -0.27 0.19 -0.04 1.99 1.85 1sujA1 GLU 89 HG2 -0.03 -0.00 0.07 -0.04 2.34 2.34 1sujA1 GLU 89 HG3 -0.04 0.05 0.00 -0.04 2.34 2.31 1sujA1 THR 90 H -0.01 0.15 0.12 -0.55 8.28 8.00 1sujA1 THR 90 HA -0.00 0.05 0.49 -0.75 4.39 4.17 1sujA1 THR 90 HB 0.00 0.00 0.19 -0.04 4.32 4.47 1sujA1 THR 90 HG23 0.00 0.00 -0.19 -0.04 1.22 0.99 1sujA1 LYS 91 H 0.00 0.17 0.25 -0.55 8.42 8.28 1sujA1 LYS 91 HA 0.01 0.08 0.51 -0.75 4.32 4.17 1sujA1 LYS 91 HB2 0.01 0.07 0.14 -0.04 1.87 2.04 1sujA1 LYS 91 HB3 0.00 -0.05 0.24 -0.04 1.79 1.95 1sujA1 LYS 91 HG2 -0.00 -0.00 -0.18 -0.04 1.46 1.23 1sujA1 LYS 91 HG3 0.00 0.03 -0.00 -0.04 1.46 1.45 1sujA1 LYS 91 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 1sujA1 LYS 91 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1sujA1 LYS 91 HE2 0.00 -0.03 0.01 -0.04 2.99 2.94 1sujA1 LYS 91 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1sujA1 GLU 92 H 0.00 0.26 0.17 -0.55 8.60 8.49 1sujA1 GLU 92 HA -0.00 0.25 1.06 -0.75 4.29 4.85 1sujA1 GLU 92 HB2 0.00 0.03 -0.07 -0.04 2.09 2.02 1sujA1 GLU 92 HB3 0.00 0.04 -0.06 -0.04 1.99 1.92 1sujA1 GLU 92 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 1sujA1 GLU 92 HG3 0.00 -0.05 -0.44 -0.04 2.34 1.81 1sujA1 PRO 93 HA -0.01 -0.03 0.36 -0.51 4.44 4.25 1sujA1 PRO 93 HB2 -0.00 -0.01 0.09 -0.04 2.28 2.32 1sujA1 PRO 93 HB3 -0.00 0.04 0.04 -0.04 2.02 2.06 1sujA1 PRO 93 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 1sujA1 PRO 93 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 1sujA1 PRO 93 HD2 0.00 0.09 0.13 -0.04 3.68 3.85 1sujA1 PRO 93 HD3 -0.00 0.16 0.22 -0.04 3.65 3.99 1sujA1 LEU 94 H -0.02 0.05 0.13 -0.55 8.37 7.98 1sujA1 LEU 94 HA -0.03 0.07 0.57 -0.75 4.35 4.21 1sujA1 LEU 94 HB2 -0.03 0.05 0.10 -0.04 1.64 1.73 1sujA1 LEU 94 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.53 1sujA1 LEU 94 HG -0.05 -0.09 -0.11 -0.04 1.64 1.35 1sujA1 LEU 94 HD13 -0.05 0.01 0.02 -0.04 0.93 0.87 1sujA1 LEU 94 HD23 -0.05 0.02 -0.13 -0.04 0.89 0.69 1sujA1 THR 95 H -0.04 0.09 0.16 -0.55 8.28 7.94 1sujA1 THR 95 HA -0.01 0.23 0.56 -0.75 4.39 4.42 1sujA1 THR 95 HB 0.00 0.04 0.11 -0.04 4.32 4.43 1sujA1 THR 95 HG23 -0.00 0.04 0.02 -0.04 1.22 1.24 1sujA1 PRO 96 HA -0.02 0.10 0.38 -0.51 4.44 4.39 1sujA1 PRO 96 HB2 -0.00 0.00 0.09 -0.04 2.28 2.33 1sujA1 PRO 96 HB3 -0.01 0.08 0.06 -0.04 2.02 2.11 1sujA1 PRO 96 HG2 -0.00 0.07 0.09 -0.04 2.03 2.15 1sujA1 PRO 96 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 1sujA1 PRO 96 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 1sujA1 PRO 96 HD3 -0.00 0.21 0.23 -0.04 3.65 4.04 1sujA1 LEU 97 H -0.00 0.14 -0.17 -0.55 8.37 7.79 1sujA1 LEU 97 HA -0.01 0.12 0.35 -0.75 4.35 4.06 1sujA1 LEU 97 HB2 0.01 0.08 -0.01 -0.04 1.64 1.69 1sujA1 LEU 97 HB3 0.01 0.04 0.05 -0.04 1.64 1.70 1sujA1 LEU 97 HG 0.01 -0.13 -0.07 -0.04 1.64 1.41 1sujA1 LEU 97 HD13 0.01 0.04 -0.42 -0.04 0.93 0.51 1sujA1 LEU 97 HD23 0.06 0.03 0.01 -0.04 0.89 0.95 1sujA1 GLN 98 H -0.03 0.10 -0.37 -0.55 8.47 7.62 1sujA1 GLN 98 HA -0.07 0.05 0.31 -0.75 4.36 3.90 1sujA1 GLN 98 HB2 -0.05 0.09 0.13 -0.04 2.15 2.27 1sujA1 GLN 98 HB3 -0.08 0.06 -0.01 -0.04 2.02 1.94 1sujA1 GLN 98 HG2 -0.14 0.09 -0.03 -0.04 2.40 2.28 1sujA1 GLN 98 HG3 -0.07 -0.10 -0.01 -0.04 2.39 2.17 1sujA1 GLN 98 HE21 -0.17 0.01 -0.05 -0.04 6.97 6.71 1sujA1 GLN 98 HE22 -0.31 0.29 0.28 -0.04 7.69 7.91 1sujA1 GLU 99 H -0.04 0.50 -0.26 -0.55 8.60 8.26 1sujA1 GLU 99 HA -0.05 0.01 0.29 -0.75 4.29 3.79 1sujA1 GLU 99 HB2 -0.03 0.28 0.17 -0.04 2.09 2.47 1sujA1 GLU 99 HB3 -0.03 -0.04 -0.03 -0.04 1.99 1.85 1sujA1 GLU 99 HG2 -0.03 0.09 -0.24 -0.04 2.34 2.12 1sujA1 GLU 99 HG3 -0.02 -0.07 -0.13 -0.04 2.34 2.08 1sujA1 LYS 100 H -0.03 0.42 -0.18 -0.55 8.42 8.07 1sujA1 LYS 100 HA -0.04 0.02 0.36 -0.75 4.32 3.91 1sujA1 LYS 100 HB2 -0.03 0.08 0.09 -0.04 1.87 1.97 1sujA1 LYS 100 HB3 -0.03 -0.01 -0.07 -0.04 1.79 1.64 1sujA1 LYS 100 HG2 -0.03 -0.03 -0.02 -0.04 1.46 1.35 1sujA1 LYS 100 HG3 -0.02 0.08 0.01 -0.04 1.46 1.48 1sujA1 LYS 100 HD2 -0.02 0.03 -0.06 -0.04 1.69 1.59 1sujA1 LYS 100 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.54 1sujA1 LYS 100 HE2 -0.01 -0.09 -0.16 -0.04 2.99 2.68 1sujA1 LYS 100 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 1sujA1 LEU 101 H -0.05 0.64 -0.11 -0.55 8.37 8.29 1sujA1 LEU 101 HA -0.10 -0.00 0.32 -0.75 4.35 3.81 1sujA1 LEU 101 HB2 -0.09 0.10 0.03 -0.04 1.64 1.64 1sujA1 LEU 101 HB3 -0.16 -0.07 -0.10 -0.04 1.64 1.27 1sujA1 LEU 101 HG -0.03 0.32 -0.02 -0.04 1.64 1.87 1sujA1 LEU 101 HD13 -0.00 -0.04 -0.23 -0.04 0.93 0.61 1sujA1 LEU 101 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 1sujA1 MET 102 H -0.09 0.55 -0.34 -0.55 8.47 8.05 1sujA1 MET 102 HA -0.13 0.02 0.47 -0.75 4.52 4.12 1sujA1 MET 102 HB2 -0.09 0.12 0.09 -0.04 2.15 2.23 1sujA1 MET 102 HB3 -0.12 0.02 0.05 -0.04 2.03 1.94 1sujA1 MET 102 HG2 -0.13 -0.01 -0.12 -0.04 2.63 2.33 1sujA1 MET 102 HG3 -0.10 0.10 -0.02 -0.04 2.56 2.50 1sujA1 MET 102 HE3 -0.15 0.02 0.09 -0.04 2.10 2.02 1sujA1 LYS 103 H -0.07 0.38 -0.13 -0.55 8.42 8.05 1sujA1 LYS 103 HA -0.06 0.01 0.43 -0.75 4.32 3.94 1sujA1 LYS 103 HB2 -0.05 0.08 0.07 -0.04 1.87 1.93 1sujA1 LYS 103 HB3 -0.04 -0.08 0.08 -0.04 1.79 1.70 1sujA1 LYS 103 HG2 -0.05 0.58 0.10 -0.04 1.46 2.05 1sujA1 LYS 103 HG3 -0.04 -0.11 -0.09 -0.04 1.46 1.18 1sujA1 LYS 103 HD2 -0.04 -0.05 -0.00 -0.04 1.69 1.56 1sujA1 LYS 103 HD3 -0.05 0.01 -0.04 -0.04 1.68 1.55 1sujA1 LYS 103 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 1sujA1 LYS 103 HE3 -0.03 -0.05 -0.06 -0.04 2.99 2.81 1sujA1 LYS 104 H -0.08 0.29 -0.50 -0.55 8.42 7.58 1sujA1 LYS 104 HA -0.05 0.10 0.72 -0.75 4.32 4.34 1sujA1 LYS 104 HB2 -0.05 -0.04 -0.00 -0.04 1.87 1.74 1sujA1 LYS 104 HB3 -0.09 0.06 0.15 -0.04 1.79 1.86 1sujA1 LYS 104 HG2 -0.05 -0.04 -0.08 -0.04 1.46 1.25 1sujA1 LYS 104 HG3 -0.06 0.01 -0.37 -0.04 1.46 1.00 1sujA1 LYS 104 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 1sujA1 LYS 104 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1sujA1 LYS 104 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1sujA1 LYS 104 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1sujA1 LEU 105 H -0.14 0.81 0.20 -0.55 8.37 8.69 1sujA1 LEU 105 HA -0.10 0.00 0.37 -0.75 4.35 3.87 1sujA1 LEU 105 HB2 -0.20 0.11 0.00 -0.04 1.64 1.51 1sujA1 LEU 105 HB3 -0.16 -0.10 -0.09 -0.04 1.64 1.25 1sujA1 LEU 105 HG -0.36 0.04 0.02 -0.04 1.64 1.30 1sujA1 LEU 105 HD13 -0.95 -0.03 -0.21 -0.04 0.93 -0.29 1sujA1 LEU 105 HD23 -0.26 -0.01 -0.09 -0.04 0.89 0.49 1sujA1 GLY 106 H -0.11 0.36 -0.38 -0.55 8.43 7.76 1sujA1 GLY 106 HA2 -0.10 0.07 0.19 -0.51 4.01 3.67 1sujA1 GLY 106 HA3 -0.10 0.08 0.94 -0.51 4.01 4.42 1sujA1 ALA 107 H -0.22 0.12 0.17 -0.55 8.40 7.92 1sujA1 ALA 107 HA -0.20 0.24 0.72 -0.75 4.34 4.35 1sujA1 ALA 107 HB3 -0.23 0.00 0.10 -0.04 1.41 1.23 1sujA1 HIS 108 H -0.16 0.12 -0.15 -0.55 8.41 7.67 1sujA1 HIS 108 HA 0.01 0.20 0.76 -0.75 4.63 4.86 1sujA1 HIS 108 HB2 -0.01 0.03 0.14 -0.04 3.26 3.38 1sujA1 HIS 108 HB3 0.03 0.08 0.29 -0.04 3.20 3.55 1sujA1 HIS 108 HD2 0.09 0.11 -0.08 -0.04 6.97 7.05 1sujA1 HIS 108 HE1 0.01 -0.03 0.02 -0.04 7.75 7.71 1sujA1 ALA 109 H -0.27 0.25 -0.69 -0.55 8.40 7.15 1sujA1 ALA 109 HA -0.00 0.37 0.96 -0.75 4.34 4.91 1sujA1 ALA 109 HB3 -0.15 -0.00 -0.16 -0.04 1.41 1.06 1sujA1 TYR 110 H 0.19 0.55 0.25 -0.55 8.29 8.74 1sujA1 TYR 110 HA 0.04 0.23 0.99 -0.75 4.56 5.06 1sujA1 TYR 110 HB2 0.10 -0.10 -0.00 -0.04 3.06 3.02 1sujA1 TYR 110 HB3 0.09 0.18 0.01 -0.04 2.98 3.22 1sujA1 TYR 110 HD2 0.07 0.03 -0.11 -0.04 7.15 7.10 1sujA1 TYR 110 HE2 0.06 -0.06 -0.04 -0.04 6.85 6.77 1sujA1 PRO 111 HA -0.09 0.22 0.79 -0.51 4.44 4.85 1sujA1 PRO 111 HB2 -0.08 -0.01 0.05 -0.04 2.28 2.21 1sujA1 PRO 111 HB3 -0.07 -0.02 0.11 -0.04 2.02 1.99 1sujA1 PRO 111 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 1sujA1 PRO 111 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 1sujA1 PRO 111 HD2 0.12 0.11 0.27 -0.04 3.68 4.14 1sujA1 PRO 111 HD3 -0.04 0.19 0.18 -0.04 3.65 3.94 1sujA1 PHE 112 H -0.44 0.57 0.37 -0.55 8.34 8.28 1sujA1 PHE 112 HA -0.13 0.11 0.57 -0.75 4.62 4.41 1sujA1 PHE 112 HB2 -0.31 -0.02 -0.04 -0.04 3.15 2.75 1sujA1 PHE 112 HB3 -0.07 0.09 -0.25 -0.04 3.06 2.79 1sujA1 PHE 112 HD2 -0.24 0.04 -0.44 -0.04 7.28 6.60 1sujA1 PHE 112 HE2 0.12 0.06 -0.30 -0.04 7.38 7.22 1sujA1 PHE 112 HZ 0.13 0.05 -0.23 -0.04 7.32 7.22 1sujA1 CYS 113 H -0.13 0.26 0.11 -0.55 8.50 8.19 1sujA1 CYS 113 HA -0.09 0.24 0.85 -0.75 4.58 4.82 1sujA1 CYS 113 HB2 -0.09 0.01 -0.13 -0.04 2.97 2.72 1sujA1 CYS 113 HB3 -0.04 0.01 0.00 -0.04 2.97 2.90 1sujA1 PHE 114 H 0.17 0.68 0.15 -0.55 8.34 8.78 1sujA1 PHE 114 HA 0.11 0.18 0.96 -0.75 4.62 5.11 1sujA1 PHE 114 HB2 0.06 0.02 0.14 -0.04 3.15 3.33 1sujA1 PHE 114 HB3 0.09 -0.01 -0.08 -0.04 3.06 3.02 1sujA1 PHE 114 HD2 0.11 0.03 -0.10 -0.04 7.28 7.27 1sujA1 PHE 114 HE2 -0.14 -0.02 -0.32 -0.04 7.38 6.87 1sujA1 PHE 114 HZ -0.09 0.26 -0.55 -0.04 7.32 6.90 1sujA1 LYS 115 H 0.23 0.25 -0.00 -0.55 8.42 8.34 1sujA1 LYS 115 HA 0.14 0.15 0.80 -0.75 4.32 4.65 1sujA1 LYS 115 HB2 0.12 -0.02 0.15 -0.04 1.87 2.09 1sujA1 LYS 115 HB3 0.11 0.08 0.04 -0.04 1.79 1.99 1sujA1 LYS 115 HG2 0.10 0.02 -0.12 -0.04 1.46 1.42 1sujA1 LYS 115 HG3 0.09 -0.05 -0.28 -0.04 1.46 1.18 1sujA1 LYS 115 HD2 0.07 -0.00 -0.03 -0.04 1.69 1.69 1sujA1 LYS 115 HD3 0.07 0.02 -0.02 -0.04 1.68 1.71 1sujA1 LYS 115 HE2 0.05 -0.01 -0.07 -0.04 2.99 2.92 1sujA1 LYS 115 HE3 0.04 0.00 -0.10 -0.04 2.99 2.90 1sujA1 MET 116 H 0.12 0.18 -0.14 -0.55 8.47 8.08 1sujA1 MET 116 HA 0.24 -0.02 0.34 -0.75 4.52 4.32 1sujA1 MET 116 HB2 0.01 0.02 -0.04 -0.04 2.15 2.10 1sujA1 MET 116 HB3 -0.08 0.10 -0.01 -0.04 2.03 2.00 1sujA1 MET 116 HG2 0.20 -0.04 -0.09 -0.04 2.63 2.67 1sujA1 MET 116 HG3 0.08 -0.04 -0.10 -0.04 2.56 2.46 1sujA1 MET 116 HE3 -0.17 0.01 -0.11 -0.04 2.10 1.79 1sujA1 GLY 117 H -0.02 0.03 0.11 -0.55 8.43 8.01 1sujA1 GLY 117 HA2 0.07 0.13 0.57 -0.51 4.01 4.27 1sujA1 GLY 117 HA3 0.05 0.02 0.36 -0.51 4.01 3.93 1sujA1 THR 118 H 0.03 0.08 0.12 -0.55 8.28 7.96 1sujA1 THR 118 HA 0.00 0.17 0.60 -0.75 4.39 4.41 1sujA1 THR 118 HB 0.03 0.07 0.08 -0.04 4.32 4.46 1sujA1 THR 118 HG23 0.07 0.01 -0.25 -0.04 1.22 1.00 1sujA1 ASN 119 H 0.01 0.20 0.09 -0.55 8.53 8.29 1sujA1 ASN 119 HA 0.01 0.04 0.30 -0.75 4.76 4.36 1sujA1 ASN 119 HB2 0.01 0.30 -0.07 -0.04 2.88 3.08 1sujA1 ASN 119 HB3 0.01 -0.02 0.12 -0.04 2.79 2.86 1sujA1 ASN 119 HD21 0.03 0.00 -0.10 -0.04 7.03 6.92 1sujA1 ASN 119 HD22 0.02 -0.12 -0.47 -0.04 7.74 7.13 1sujA1 LEU 120 H -0.03 0.03 -0.54 -0.55 8.37 7.28 1sujA1 LEU 120 HA 0.00 0.13 0.50 -0.75 4.35 4.23 1sujA1 LEU 120 HB2 0.00 -0.03 -0.08 -0.04 1.64 1.49 1sujA1 LEU 120 HB3 0.09 0.07 -0.01 -0.04 1.64 1.75 1sujA1 LEU 120 HG -0.22 0.05 -0.29 -0.04 1.64 1.14 1sujA1 LEU 120 HD13 -0.81 -0.03 -0.08 -0.04 0.93 -0.04 1sujA1 LEU 120 HD23 -0.18 -0.00 -0.09 -0.04 0.89 0.58 1sujA1 PRO 121 HA 0.08 0.03 0.53 -0.51 4.44 4.57 1sujA1 PRO 121 HB2 0.12 0.12 0.13 -0.04 2.28 2.61 1sujA1 PRO 121 HB3 0.07 -0.01 0.25 -0.04 2.02 2.28 1sujA1 PRO 121 HG2 0.10 -0.04 0.00 -0.04 2.03 2.05 1sujA1 PRO 121 HG3 0.05 0.06 0.08 -0.04 2.03 2.18 1sujA1 PRO 121 HD2 0.05 -0.01 0.18 -0.04 3.68 3.86 1sujA1 PRO 121 HD3 0.04 0.21 0.20 -0.04 3.65 4.06 1sujA1 CYS 122 H 0.10 0.06 0.18 -0.55 8.50 8.29 1sujA1 CYS 122 HA 0.05 0.13 0.71 -0.75 4.58 4.73 1sujA1 CYS 122 HB2 0.06 -0.05 0.13 -0.04 2.97 3.06 1sujA1 CYS 122 HB3 0.01 0.08 0.28 -0.04 2.97 3.31 1sujA1 SER 123 H 0.05 0.36 0.34 -0.55 8.46 8.66 1sujA1 SER 123 HA 0.23 0.20 0.54 -0.75 4.49 4.71 1sujA1 SER 123 HB2 0.05 -0.05 0.27 -0.04 3.95 4.17 1sujA1 SER 123 HB3 0.11 0.10 0.12 -0.04 3.93 4.22 1sujA1 VAL 124 H 0.11 0.44 0.40 -0.55 8.24 8.63 1sujA1 VAL 124 HA 0.06 0.38 0.97 -0.75 4.13 4.79 1sujA1 VAL 124 HB 0.10 -0.11 0.16 -0.04 2.12 2.22 1sujA1 VAL 124 HG13 0.04 -0.03 -0.14 -0.04 0.97 0.80 1sujA1 VAL 124 HG23 0.08 0.08 -0.26 -0.04 0.95 0.81 1sujA1 THR 125 H 0.02 0.75 0.28 -0.55 8.28 8.77 1sujA1 THR 125 HA -0.01 0.21 1.07 -0.75 4.39 4.91 1sujA1 THR 125 HB -0.01 0.07 -0.09 -0.04 4.32 4.25 1sujA1 THR 125 HG23 -0.04 -0.02 -0.19 -0.04 1.22 0.93 1sujA1 LEU 126 H -0.06 0.68 0.34 -0.55 8.37 8.79 1sujA1 LEU 126 HA -0.10 0.26 0.86 -0.75 4.35 4.62 1sujA1 LEU 126 HB2 -0.13 -0.00 -0.28 -0.04 1.64 1.18 1sujA1 LEU 126 HB3 -0.13 -0.02 -0.04 -0.04 1.64 1.41 1sujA1 LEU 126 HG -0.31 0.06 -0.33 -0.04 1.64 1.02 1sujA1 LEU 126 HD13 -0.71 0.00 -0.35 -0.04 0.93 -0.16 1sujA1 LEU 126 HD23 -0.40 -0.02 -0.56 -0.04 0.89 -0.14 1sujA1 GLN 127 H -0.09 0.27 0.14 -0.55 8.47 8.24 1sujA1 GLN 127 HA -0.06 0.17 0.91 -0.75 4.36 4.63 1sujA1 GLN 127 HB2 -0.05 -0.00 -0.03 -0.04 2.15 2.02 1sujA1 GLN 127 HB3 -0.04 -0.03 0.13 -0.04 2.02 2.04 1sujA1 GLN 127 HG2 -0.03 0.15 -0.08 -0.04 2.40 2.40 1sujA1 GLN 127 HG3 -0.04 -0.01 0.07 -0.04 2.39 2.36 1sujA1 GLN 127 HE21 -0.05 -0.04 0.02 -0.04 6.97 6.86 1sujA1 GLN 127 HE22 -0.05 0.03 -0.01 -0.04 7.69 7.62 1sujA1 PRO 128 HA 0.16 -0.03 0.26 -0.51 4.44 4.32 1sujA1 PRO 128 HB2 0.03 0.01 -0.11 -0.04 2.28 2.17 1sujA1 PRO 128 HB3 0.09 0.19 -0.17 -0.04 2.02 2.10 1sujA1 PRO 128 HG2 -0.02 -0.10 -0.07 -0.04 2.03 1.81 1sujA1 PRO 128 HG3 0.05 0.12 -0.63 -0.04 2.03 1.52 1sujA1 PRO 128 HD2 -0.03 0.07 0.12 -0.04 3.68 3.80 1sujA1 PRO 128 HD3 -0.05 0.22 0.13 -0.04 3.65 3.91 1sujA1 GLY 129 H 0.13 0.10 0.08 -0.55 8.43 8.19 1sujA1 GLY 129 HA2 0.03 0.25 0.85 -0.51 4.01 4.63 1sujA1 GLY 129 HA3 0.05 0.05 0.20 -0.51 4.01 3.80 1sujA1 PRO 130 HA 0.01 0.10 0.40 -0.51 4.44 4.45 1sujA1 PRO 130 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 1sujA1 PRO 130 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1sujA1 PRO 130 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 1sujA1 PRO 130 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1sujA1 PRO 130 HD2 0.02 0.12 0.18 -0.04 3.68 3.95 1sujA1 PRO 130 HD3 0.02 0.15 0.21 -0.04 3.65 3.99 1sujA1 ASP 131 H 0.03 0.03 -0.46 -0.55 8.40 7.45 1sujA1 ASP 131 HA -0.00 0.27 0.98 -0.75 4.63 5.13 1sujA1 ASP 131 HB2 0.02 -0.04 0.03 -0.04 2.71 2.67 1sujA1 ASP 131 HB3 0.00 0.01 0.19 -0.04 2.70 2.86 1sujA1 ASP 132 H 0.02 0.59 -0.14 -0.55 8.40 8.32 1sujA1 ASP 132 HA -0.09 0.19 1.00 -0.75 4.63 4.98 1sujA1 ASP 132 HB2 0.12 -0.01 0.06 -0.04 2.71 2.83 1sujA1 ASP 132 HB3 -0.05 -0.07 0.04 -0.04 2.70 2.58 1sujA1 THR 133 H -0.15 0.08 0.18 -0.55 8.28 7.84 1sujA1 THR 133 HA -0.01 0.21 0.76 -0.75 4.39 4.60 1sujA1 THR 133 HB -0.08 -0.03 0.14 -0.04 4.32 4.30 1sujA1 THR 133 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 1sujA1 GLY 134 H -0.07 -0.05 0.03 -0.55 8.43 7.80 1sujA1 GLY 134 HA2 0.15 0.08 0.36 -0.51 4.01 4.08 1sujA1 GLY 134 HA3 0.18 0.00 0.32 -0.51 4.01 4.00 1sujA1 LYS 135 H 0.12 0.13 0.13 -0.55 8.42 8.24 1sujA1 LYS 135 HA -0.04 0.18 0.80 -0.75 4.32 4.51 1sujA1 LYS 135 HB2 -0.77 0.02 0.03 -0.04 1.87 1.11 1sujA1 LYS 135 HB3 -0.22 -0.09 0.12 -0.04 1.79 1.57 1sujA1 LYS 135 HG2 0.12 -0.02 -0.27 -0.04 1.46 1.26 1sujA1 LYS 135 HG3 0.18 -0.01 -0.04 -0.04 1.46 1.55 1sujA1 LYS 135 HD2 0.01 0.09 -0.01 -0.04 1.69 1.74 1sujA1 LYS 135 HD3 0.06 0.04 -0.03 -0.04 1.68 1.71 1sujA1 LYS 135 HE2 0.01 -0.04 0.06 -0.04 2.99 2.99 1sujA1 LYS 135 HE3 0.05 -0.00 0.08 -0.04 2.99 3.07 1sujA1 SER 136 H -0.15 0.03 0.06 -0.55 8.46 7.86 1sujA1 SER 136 HA -0.11 0.19 0.54 -0.75 4.49 4.35 1sujA1 SER 136 HB2 -0.13 0.04 -0.11 -0.04 3.95 3.70 1sujA1 SER 136 HB3 -0.12 0.12 -0.00 -0.04 3.93 3.89 1sujA1 CYS 137 H -0.11 0.55 0.44 -0.55 8.50 8.82 1sujA1 CYS 137 HA -0.22 0.23 0.62 -0.75 4.58 4.46 1sujA1 CYS 137 HB2 0.01 0.03 0.27 -0.04 2.97 3.24 1sujA1 CYS 137 HB3 -0.07 -0.03 0.02 -0.04 2.97 2.84 1sujA1 GLY 138 H -0.27 0.47 0.43 -0.55 8.43 8.52 1sujA1 GLY 138 HA2 0.03 0.09 0.48 -0.51 4.01 4.11 1sujA1 GLY 138 HA3 -0.03 0.03 0.64 -0.51 4.01 4.14 1sujA1 VAL 139 H 0.08 0.70 0.46 -0.55 8.24 8.93 1sujA1 VAL 139 HA 0.08 0.26 1.04 -0.75 4.13 4.75 1sujA1 VAL 139 HB 0.14 0.00 0.29 -0.04 2.12 2.50 1sujA1 VAL 139 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 1sujA1 VAL 139 HG23 0.23 0.01 0.02 -0.04 0.95 1.16 1sujA1 ASP 140 H -0.07 0.70 0.37 -0.55 8.40 8.86 1sujA1 ASP 140 HA 0.10 0.16 0.91 -0.75 4.63 5.05 1sujA1 ASP 140 HB2 -0.04 0.06 0.02 -0.04 2.71 2.70 1sujA1 ASP 140 HB3 -0.03 -0.03 -0.13 -0.04 2.70 2.47 1sujA1 PHE 141 H 0.22 0.26 0.16 -0.55 8.34 8.43 1sujA1 PHE 141 HA 0.01 0.35 1.01 -0.75 4.62 5.23 1sujA1 PHE 141 HB2 0.04 0.13 0.13 -0.04 3.15 3.41 1sujA1 PHE 141 HB3 0.01 -0.04 -0.03 -0.04 3.06 2.95 1sujA1 PHE 141 HD2 0.01 -0.06 -0.20 -0.04 7.28 6.99 1sujA1 PHE 141 HE2 -0.03 0.02 -0.21 -0.04 7.38 7.12 1sujA1 PHE 141 HZ -0.04 0.23 -0.07 -0.04 7.32 7.40 1sujA1 GLU 142 H -0.02 0.64 0.30 -0.55 8.60 8.97 1sujA1 GLU 142 HA 0.04 0.33 1.30 -0.75 4.29 5.20 1sujA1 GLU 142 HB2 -0.01 -0.04 -0.06 -0.04 2.09 1.95 1sujA1 GLU 142 HB3 -0.04 -0.03 0.08 -0.04 1.99 1.96 1sujA1 GLU 142 HG2 -0.03 -0.04 -0.37 -0.04 2.34 1.86 1sujA1 GLU 142 HG3 -0.01 0.10 -0.07 -0.04 2.34 2.32 1sujA1 VAL 143 H -0.02 0.93 0.45 -0.55 8.24 9.05 1sujA1 VAL 143 HA -0.07 0.40 1.16 -0.75 4.13 4.87 1sujA1 VAL 143 HB -0.05 -0.08 0.13 -0.04 2.12 2.08 1sujA1 VAL 143 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.73 1sujA1 VAL 143 HG23 -0.00 -0.00 -0.14 -0.04 0.95 0.77 1sujA1 LYS 144 H -0.01 0.55 0.33 -0.55 8.42 8.74 1sujA1 LYS 144 HA 0.03 0.37 1.23 -0.75 4.32 5.20 1sujA1 LYS 144 HB2 0.13 -0.08 0.02 -0.04 1.87 1.90 1sujA1 LYS 144 HB3 0.18 0.04 -0.09 -0.04 1.79 1.88 1sujA1 LYS 144 HG2 0.00 0.01 -0.12 -0.04 1.46 1.32 1sujA1 LYS 144 HG3 -0.01 -0.05 -0.26 -0.04 1.46 1.10 1sujA1 LYS 144 HD2 -0.05 -0.02 -0.14 -0.04 1.69 1.44 1sujA1 LYS 144 HD3 -0.07 0.02 -0.17 -0.04 1.68 1.42 1sujA1 LYS 144 HE2 -0.05 -0.01 -0.15 -0.04 2.99 2.74 1sujA1 LYS 144 HE3 -0.06 -0.01 -0.14 -0.04 2.99 2.73 1sujA1 ALA 145 H 0.10 0.57 0.36 -0.55 8.40 8.88 1sujA1 ALA 145 HA -0.03 0.37 1.04 -0.75 4.34 4.96 1sujA1 ALA 145 HB3 0.00 -0.02 -0.02 -0.04 1.41 1.34 1sujA1 PHE 146 H -0.29 0.54 0.33 -0.55 8.34 8.37 1sujA1 PHE 146 HA 0.08 0.20 0.73 -0.75 4.62 4.87 1sujA1 PHE 146 HB2 0.07 0.07 0.09 -0.04 3.15 3.34 1sujA1 PHE 146 HB3 0.04 0.00 -0.14 -0.04 3.06 2.92 1sujA1 PHE 146 HD2 0.07 0.03 -0.50 -0.04 7.28 6.84 1sujA1 PHE 146 HE2 -0.04 -0.00 -0.28 -0.04 7.38 7.02 1sujA1 PHE 146 HZ -0.21 -0.02 -0.19 -0.04 7.32 6.86 1sujA1 CYS 147 H 0.31 0.39 0.28 -0.55 8.50 8.93 1sujA1 CYS 147 HA 0.08 0.32 0.97 -0.75 4.58 5.20 1sujA1 CYS 147 HB2 0.19 -0.06 0.12 -0.04 2.97 3.18 1sujA1 CYS 147 HB3 0.08 0.01 -0.00 -0.04 2.97 3.02 1sujA1 ALA 148 H 0.18 0.77 0.33 -0.55 8.40 9.14 1sujA1 ALA 148 HA 0.22 0.05 0.48 -0.75 4.34 4.33 1sujA1 ALA 148 HB3 0.40 0.01 -0.15 -0.04 1.41 1.64 1sujA1 GLU 149 H 0.16 0.11 0.18 -0.55 8.60 8.50 1sujA1 GLU 149 HA 0.11 0.15 0.61 -0.75 4.29 4.40 1sujA1 GLU 149 HB2 0.08 -0.09 0.17 -0.04 2.09 2.21 1sujA1 GLU 149 HB3 0.07 0.03 0.05 -0.04 1.99 2.09 1sujA1 GLU 149 HG2 0.08 -0.04 0.07 -0.04 2.34 2.41 1sujA1 GLU 149 HG3 0.05 -0.00 0.05 -0.04 2.34 2.40 1sujA1 ASN 150 H 0.12 0.14 0.12 -0.55 8.53 8.36 1sujA1 ASN 150 HA 0.21 0.24 0.45 -0.75 4.76 4.90 1sujA1 ASN 150 HB2 -0.01 -0.07 0.13 -0.04 2.88 2.89 1sujA1 ASN 150 HB3 0.08 0.22 -0.04 -0.04 2.79 3.01 1sujA1 ASN 150 HD21 0.02 0.03 -0.07 -0.04 7.03 6.97 1sujA1 ASN 150 HD22 0.04 0.12 -0.13 -0.04 7.74 7.72 1sujA1 LEU 151 H -0.31 0.21 0.06 -0.55 8.37 7.78 1sujA1 LEU 151 HA -0.29 0.14 0.32 -0.75 4.35 3.77 1sujA1 LEU 151 HB2 -0.18 -0.01 -0.00 -0.04 1.64 1.40 1sujA1 LEU 151 HB3 -0.16 0.05 -0.00 -0.04 1.64 1.49 1sujA1 LEU 151 HG -0.82 -0.03 -0.07 -0.04 1.64 0.68 1sujA1 LEU 151 HD13 -0.08 0.01 -0.11 -0.04 0.93 0.71 1sujA1 LEU 151 HD23 -0.35 0.01 -0.15 -0.04 0.89 0.36 1sujA1 GLU 152 H -0.08 -0.07 -0.50 -0.55 8.60 7.40 1sujA1 GLU 152 HA -0.07 0.13 0.42 -0.75 4.29 4.01 1sujA1 GLU 152 HB2 -0.03 -0.03 -0.06 -0.04 2.09 1.93 1sujA1 GLU 152 HB3 -0.04 0.03 -0.01 -0.04 1.99 1.94 1sujA1 GLU 152 HG2 -0.04 0.06 -0.06 -0.04 2.34 2.25 1sujA1 GLU 152 HG3 -0.05 -0.13 -0.03 -0.04 2.34 2.09 1sujA1 GLU 153 H -0.04 0.09 -0.27 -0.55 8.60 7.84 1sujA1 GLU 153 HA -0.03 -0.03 0.34 -0.75 4.29 3.81 1sujA1 GLU 153 HB2 0.02 0.13 0.09 -0.04 2.09 2.29 1sujA1 GLU 153 HB3 -0.00 0.18 -0.04 -0.04 1.99 2.09 1sujA1 GLU 153 HG2 0.04 0.04 0.07 -0.04 2.34 2.44 1sujA1 GLU 153 HG3 0.04 -0.12 0.09 -0.04 2.34 2.32 1sujA1 LYS 154 H -0.07 0.03 0.15 -0.55 8.42 7.98 1sujA1 LYS 154 HA -0.17 0.09 0.45 -0.75 4.32 3.94 1sujA1 LYS 154 HB2 -0.08 0.02 0.10 -0.04 1.87 1.87 1sujA1 LYS 154 HB3 -0.08 -0.06 0.09 -0.04 1.79 1.70 1sujA1 LYS 154 HG2 -0.19 0.11 -0.27 -0.04 1.46 1.07 1sujA1 LYS 154 HG3 -0.11 0.01 0.02 -0.04 1.46 1.33 1sujA1 LYS 154 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 1sujA1 LYS 154 HD3 0.01 -0.04 -0.08 -0.04 1.68 1.53 1sujA1 LYS 154 HE2 -0.04 0.05 -0.10 -0.04 2.99 2.86 1sujA1 LYS 154 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 1sujA1 ILE 155 H -0.31 0.13 0.11 -0.55 8.25 7.62 1sujA1 ILE 155 HA -0.59 0.16 0.71 -0.75 4.18 3.71 1sujA1 ILE 155 HB -0.38 -0.04 -0.01 -0.04 1.89 1.41 1sujA1 ILE 155 HG12 -0.90 0.06 -0.21 -0.04 1.49 0.39 1sujA1 ILE 155 HG13 -0.48 0.05 -0.05 -0.04 1.21 0.69 1sujA1 ILE 155 HG23 -0.47 0.01 -0.24 -0.04 0.93 0.18 1sujA1 ILE 155 HD13 -1.03 -0.01 -0.14 -0.04 0.88 -0.33 1sujA1 HIS 156 H -0.49 0.24 0.12 -0.55 8.41 7.73 1sujA1 HIS 156 HA -0.04 0.14 0.78 -0.75 4.63 4.76 1sujA1 HIS 156 HB2 0.01 -0.10 0.03 -0.04 3.26 3.16 1sujA1 HIS 156 HB3 -0.01 0.02 0.06 -0.04 3.20 3.23 1sujA1 HIS 156 HD2 -0.02 -0.01 -0.13 -0.04 6.97 6.77 1sujA1 HIS 156 HE1 0.03 -0.01 0.07 -0.04 7.75 7.79 1sujA1 LYS 157 H 0.03 0.18 0.12 -0.55 8.42 8.20 1sujA1 LYS 157 HA 0.01 0.12 0.29 -0.75 4.32 3.99 1sujA1 LYS 157 HB2 0.02 -0.03 0.10 -0.04 1.87 1.91 1sujA1 LYS 157 HB3 0.01 0.06 0.04 -0.04 1.79 1.86 1sujA1 LYS 157 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.41 1sujA1 LYS 157 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.44 1sujA1 LYS 157 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1sujA1 LYS 157 HD3 -0.00 0.02 0.00 -0.04 1.68 1.65 1sujA1 LYS 157 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.89 1sujA1 LYS 157 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1sujA1 ARG 158 H 0.08 0.03 -0.27 -0.55 8.46 7.75 1sujA1 ARG 158 HA 0.03 0.06 0.41 -0.75 4.34 4.09 1sujA1 ARG 158 HB2 0.04 -0.03 0.09 -0.04 1.90 1.96 1sujA1 ARG 158 HB3 0.06 0.04 0.00 -0.04 1.80 1.86 1sujA1 ARG 158 HG2 0.01 -0.05 0.05 -0.04 1.67 1.64 1sujA1 ARG 158 HG3 0.01 0.01 0.06 -0.04 1.67 1.71 1sujA1 ARG 158 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1sujA1 ARG 158 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 1sujA1 ASN 159 H 0.13 0.24 -0.24 -0.55 8.53 8.11 1sujA1 ASN 159 HA 0.08 0.15 1.00 -0.75 4.76 5.23 1sujA1 ASN 159 HB2 0.24 -0.00 0.19 -0.04 2.88 3.28 1sujA1 ASN 159 HB3 0.21 -0.01 -0.03 -0.04 2.79 2.92 1sujA1 ASN 159 HD21 0.15 0.01 0.03 -0.04 7.03 7.17 1sujA1 ASN 159 HD22 0.24 0.01 -0.01 -0.04 7.74 7.94 1sujA1 SER 160 H 0.08 0.49 -0.11 -0.55 8.46 8.38 1sujA1 SER 160 HA 0.16 0.23 0.82 -0.75 4.49 4.95 1sujA1 SER 160 HB2 0.13 0.04 -0.02 -0.04 3.95 4.06 1sujA1 SER 160 HB3 0.18 -0.03 -0.10 -0.04 3.93 3.94 1sujA1 VAL 161 H 0.09 0.61 0.35 -0.55 8.24 8.74 1sujA1 VAL 161 HA 0.02 0.17 0.91 -0.75 4.13 4.48 1sujA1 VAL 161 HB 0.00 -0.01 -0.14 -0.04 2.12 1.93 1sujA1 VAL 161 HG13 -0.01 0.03 -0.33 -0.04 0.97 0.63 1sujA1 VAL 161 HG23 0.04 0.02 -0.16 -0.04 0.95 0.81 1sujA1 GLN 162 H -0.00 0.22 0.16 -0.55 8.47 8.30 1sujA1 GLN 162 HA -0.01 0.26 0.97 -0.75 4.36 4.83 1sujA1 GLN 162 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.11 1sujA1 GLN 162 HB3 -0.01 0.00 -0.13 -0.04 2.02 1.84 1sujA1 GLN 162 HG2 -0.02 0.01 -0.13 -0.04 2.40 2.22 1sujA1 GLN 162 HG3 -0.00 0.02 -0.34 -0.04 2.39 2.03 1sujA1 GLN 162 HE21 -0.05 -0.02 -0.14 -0.04 6.97 6.72 1sujA1 GLN 162 HE22 -0.04 0.01 -0.23 -0.04 7.69 7.38 1sujA1 LEU 163 H -0.06 0.62 0.31 -0.55 8.37 8.70 1sujA1 LEU 163 HA -0.14 0.13 0.91 -0.75 4.35 4.50 1sujA1 LEU 163 HB2 -0.20 0.02 0.09 -0.04 1.64 1.52 1sujA1 LEU 163 HB3 -0.62 0.02 -0.09 -0.04 1.64 0.91 1sujA1 LEU 163 HG -0.20 -0.02 -0.33 -0.04 1.64 1.06 1sujA1 LEU 163 HD13 -0.33 0.01 -0.19 -0.04 0.93 0.37 1sujA1 LEU 163 HD23 -0.69 0.02 -0.11 -0.04 0.89 0.07 1sujA1 VAL 164 H 0.09 0.18 0.12 -0.55 8.24 8.09 1sujA1 VAL 164 HA 0.09 0.28 1.16 -0.75 4.13 4.90 1sujA1 VAL 164 HB 0.15 -0.06 0.17 -0.04 2.12 2.34 1sujA1 VAL 164 HG13 0.13 -0.00 -0.09 -0.04 0.97 0.96 1sujA1 VAL 164 HG23 0.05 -0.02 -0.13 -0.04 0.95 0.81 1sujA1 ILE 165 H 0.17 0.43 0.28 -0.55 8.25 8.58 1sujA1 ILE 165 HA 0.35 0.19 0.92 -0.75 4.18 4.89 1sujA1 ILE 165 HB 0.48 0.11 0.10 -0.04 1.89 2.54 1sujA1 ILE 165 HG12 0.15 0.07 0.01 -0.04 1.49 1.68 1sujA1 ILE 165 HG13 0.15 -0.04 -0.32 -0.04 1.21 0.95 1sujA1 ILE 165 HG23 0.34 -0.02 -0.08 -0.04 0.93 1.12 1sujA1 ILE 165 HD13 -0.12 -0.01 -0.15 -0.04 0.88 0.55 1sujA1 ARG 166 H 0.17 0.45 0.39 -0.55 8.46 8.92 1sujA1 ARG 166 HA 0.08 0.20 1.07 -0.75 4.34 4.94 1sujA1 ARG 166 HB2 0.01 -0.08 0.13 -0.04 1.90 1.92 1sujA1 ARG 166 HB3 -0.02 -0.01 -0.00 -0.04 1.80 1.73 1sujA1 ARG 166 HG2 0.07 0.14 0.07 -0.04 1.67 1.90 1sujA1 ARG 166 HG3 0.06 -0.04 -0.11 -0.04 1.67 1.54 1sujA1 ARG 166 HD2 0.00 0.04 -0.03 -0.04 3.22 3.18 1sujA1 ARG 166 HD3 0.03 -0.09 -0.11 -0.04 3.22 3.01 1sujA1 LYS 167 H -0.11 0.19 0.19 -0.55 8.42 8.14 1sujA1 LYS 167 HA -0.11 0.39 1.05 -0.75 4.32 4.90 1sujA1 LYS 167 HB2 -0.85 -0.01 -0.00 -0.04 1.87 0.96 1sujA1 LYS 167 HB3 -0.66 -0.06 0.23 -0.04 1.79 1.26 1sujA1 LYS 167 HG2 -0.20 -0.02 -0.17 -0.04 1.46 1.03 1sujA1 LYS 167 HG3 -0.19 0.08 -0.05 -0.04 1.46 1.26 1sujA1 LYS 167 HD2 -0.18 -0.02 -0.12 -0.04 1.69 1.32 1sujA1 LYS 167 HD3 -0.59 -0.05 -0.09 -0.04 1.68 0.90 1sujA1 LYS 167 HE2 -0.02 -0.07 -0.20 -0.04 2.99 2.66 1sujA1 LYS 167 HE3 -0.26 0.12 -0.10 -0.04 2.99 2.71 1sujA1 VAL 168 H -0.10 0.38 0.14 -0.55 8.24 8.11 1sujA1 VAL 168 HA -0.14 0.17 0.98 -0.75 4.13 4.38 1sujA1 VAL 168 HB -0.74 0.01 0.08 -0.04 2.12 1.43 1sujA1 VAL 168 HG13 -0.32 0.00 -0.08 -0.04 0.97 0.53 1sujA1 VAL 168 HG23 -0.13 -0.00 -0.16 -0.04 0.95 0.61 1sujA1 GLN 169 H -0.04 0.12 0.25 -0.55 8.47 8.25 1sujA1 GLN 169 HA 0.00 0.32 1.09 -0.75 4.36 5.02 1sujA1 GLN 169 HB2 0.02 -0.00 0.11 -0.04 2.15 2.24 1sujA1 GLN 169 HB3 0.07 -0.09 0.22 -0.04 2.02 2.18 1sujA1 GLN 169 HG2 0.03 0.04 0.01 -0.04 2.40 2.44 1sujA1 GLN 169 HG3 0.02 0.03 -0.25 -0.04 2.39 2.16 1sujA1 GLN 169 HE21 0.00 0.14 0.10 -0.04 6.97 7.17 1sujA1 GLN 169 HE22 -0.00 0.25 0.17 -0.04 7.69 8.07 1sujA1 PHE 170 H 0.08 0.86 0.44 -0.55 8.34 9.17 1sujA1 PHE 170 HA 0.10 0.19 0.93 -0.75 4.62 5.08 1sujA1 PHE 170 HB2 -0.09 -0.05 -0.10 -0.04 3.15 2.87 1sujA1 PHE 170 HB3 -0.23 0.01 0.02 -0.04 3.06 2.82 1sujA1 PHE 170 HD2 0.02 0.10 -0.11 -0.04 7.28 7.25 1sujA1 PHE 170 HE2 -0.02 -0.09 -0.06 -0.04 7.38 7.17 1sujA1 PHE 170 HZ 0.04 -0.06 -0.05 -0.04 7.32 7.20 1sujA1 ALA 171 H -0.58 0.23 0.05 -0.55 8.40 7.56 1sujA1 ALA 171 HA -0.30 0.16 0.64 -0.75 4.34 4.08 1sujA1 ALA 171 HB3 -0.17 0.01 -0.01 -0.04 1.41 1.20 1sujA1 PRO 172 HA 0.03 -0.11 0.33 -0.51 4.44 4.18 1sujA1 PRO 172 HB2 -0.03 0.09 -0.17 -0.04 2.28 2.12 1sujA1 PRO 172 HB3 0.03 -0.05 0.02 -0.04 2.02 1.97 1sujA1 PRO 172 HG2 -0.02 0.09 0.02 -0.04 2.03 2.08 1sujA1 PRO 172 HG3 -0.00 -0.06 0.07 -0.04 2.03 2.00 1sujA1 PRO 172 HD2 -0.13 0.10 0.06 -0.04 3.68 3.67 1sujA1 PRO 172 HD3 -0.15 0.34 0.26 -0.04 3.65 4.07 1sujA1 ALA 173 H 0.24 0.10 0.16 -0.55 8.40 8.35 1sujA1 ALA 173 HA 0.17 0.20 0.57 -0.75 4.34 4.52 1sujA1 ALA 173 HB3 0.19 0.01 0.12 -0.04 1.41 1.68 1sujA1 ASN 174 H 0.07 -0.10 -0.39 -0.55 8.53 7.56 1sujA1 ASN 174 HA 0.04 0.17 0.57 -0.75 4.76 4.79 1sujA1 ASN 174 HB2 0.04 -0.02 0.11 -0.04 2.88 2.97 1sujA1 ASN 174 HB3 0.03 0.04 0.14 -0.04 2.79 2.96 1sujA1 ASN 174 HD21 0.09 0.03 0.02 -0.04 7.03 7.12 1sujA1 ASN 174 HD22 0.09 -0.05 0.06 -0.04 7.74 7.80 1sujA1 LEU 175 H 0.02 0.39 -0.65 -0.55 8.37 7.58 1sujA1 LEU 175 HA 0.00 0.14 0.87 -0.75 4.35 4.60 1sujA1 LEU 175 HB2 -0.02 0.19 -0.02 -0.04 1.64 1.74 1sujA1 LEU 175 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.46 1sujA1 LEU 175 HG -0.04 -0.17 -0.32 -0.04 1.64 1.08 1sujA1 LEU 175 HD13 -0.08 0.00 -0.13 -0.04 0.93 0.69 1sujA1 LEU 175 HD23 -0.01 0.05 0.00 -0.04 0.89 0.89 1sujA1 GLY 176 H 0.00 0.31 0.11 -0.55 8.43 8.30 1sujA1 GLY 176 HA2 -0.00 0.08 0.41 -0.51 4.01 3.99 1sujA1 GLY 176 HA3 0.01 0.04 0.34 -0.51 4.01 3.88 1sujA1 VAL 177 H 0.00 0.14 0.13 -0.55 8.24 7.96 1sujA1 VAL 177 HA 0.00 0.04 0.31 -0.75 4.13 3.73 1sujA1 VAL 177 HB 0.00 0.17 0.14 -0.04 2.12 2.39 1sujA1 VAL 177 HG13 0.00 -0.00 0.07 -0.04 0.97 1.00 1sujA1 VAL 177 HG23 0.01 -0.03 -0.20 -0.04 0.95 0.68 1sujA1 ALA 178 H -0.00 -0.02 -0.18 -0.55 8.40 7.65 1sujA1 ALA 178 HA -0.00 0.15 0.38 -0.75 4.34 4.11 1sujA1 ALA 178 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.30 1sujA1 PRO 179 HA 0.00 0.07 0.44 -0.51 4.44 4.44 1sujA1 PRO 179 HB2 0.01 -0.13 0.17 -0.04 2.28 2.28 1sujA1 PRO 179 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1sujA1 PRO 179 HG2 0.01 0.01 0.11 -0.04 2.03 2.11 1sujA1 PRO 179 HG3 0.00 0.08 0.12 -0.04 2.03 2.19 1sujA1 PRO 179 HD2 0.00 0.03 0.18 -0.04 3.68 3.85 1sujA1 PRO 179 HD3 0.00 0.29 0.31 -0.04 3.65 4.21 1sujA1 LYS 180 H 0.01 0.08 -0.10 -0.55 8.42 7.86 1sujA1 LYS 180 HA 0.02 0.04 0.25 -0.75 4.32 3.87 1sujA1 LYS 180 HB2 0.01 -0.03 -0.27 -0.04 1.87 1.54 1sujA1 LYS 180 HB3 0.01 -0.07 -0.03 -0.04 1.79 1.67 1sujA1 LYS 180 HG2 0.01 -0.06 0.05 -0.04 1.46 1.43 1sujA1 LYS 180 HG3 0.01 0.27 0.28 -0.04 1.46 1.98 1sujA1 LYS 180 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 1sujA1 LYS 180 HD3 0.01 -0.08 -0.01 -0.04 1.68 1.56 1sujA1 LYS 180 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 1sujA1 LYS 180 HE3 0.01 0.07 0.05 -0.04 2.99 3.08 1sujA1 THR 181 H 0.03 0.24 0.07 -0.55 8.28 8.07 1sujA1 THR 181 HA 0.02 0.12 0.71 -0.75 4.39 4.49 1sujA1 THR 181 HB 0.05 -0.08 0.33 -0.04 4.32 4.58 1sujA1 THR 181 HG23 0.03 0.04 0.05 -0.04 1.22 1.29 1sujA1 GLU 182 H 0.02 0.43 0.31 -0.55 8.60 8.81 1sujA1 GLU 182 HA 0.02 0.24 1.08 -0.75 4.29 4.88 1sujA1 GLU 182 HB2 0.02 -0.01 0.05 -0.04 2.09 2.11 1sujA1 GLU 182 HB3 0.02 -0.03 -0.10 -0.04 1.99 1.84 1sujA1 GLU 182 HG2 0.02 0.06 -0.17 -0.04 2.34 2.20 1sujA1 GLU 182 HG3 0.01 -0.00 -0.08 -0.04 2.34 2.23 1sujA1 ILE 183 H 0.02 0.68 0.44 -0.55 8.25 8.84 1sujA1 ILE 183 HA 0.02 0.09 0.68 -0.75 4.18 4.21 1sujA1 ILE 183 HB 0.02 0.11 -0.11 -0.04 1.89 1.87 1sujA1 ILE 183 HG12 0.02 -0.04 -0.05 -0.04 1.49 1.38 1sujA1 ILE 183 HG13 0.01 0.00 0.22 -0.04 1.21 1.40 1sujA1 ILE 183 HG23 0.02 0.02 -0.07 -0.04 0.93 0.86 1sujA1 ILE 183 HD13 0.02 -0.01 0.09 -0.04 0.88 0.93 1sujA1 THR 184 H 0.02 0.31 0.24 -0.55 8.28 8.30 1sujA1 THR 184 HA 0.05 0.28 1.00 -0.75 4.39 4.97 1sujA1 THR 184 HB 0.03 0.01 -0.02 -0.04 4.32 4.31 1sujA1 THR 184 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 1sujA1 ARG 185 H 0.08 0.57 0.37 -0.55 8.46 8.93 1sujA1 ARG 185 HA -0.09 0.15 0.86 -0.75 4.34 4.50 1sujA1 ARG 185 HB2 0.05 0.02 0.04 -0.04 1.90 1.97 1sujA1 ARG 185 HB3 -0.49 0.03 0.12 -0.04 1.80 1.42 1sujA1 ARG 185 HG2 -0.00 -0.03 -0.45 -0.04 1.67 1.15 1sujA1 ARG 185 HG3 0.04 0.00 -0.02 -0.04 1.67 1.65 1sujA1 ARG 185 HD2 -0.15 -0.00 0.10 -0.04 3.22 3.13 1sujA1 ARG 185 HD3 -0.09 0.04 0.18 -0.04 3.22 3.30 1sujA1 GLN 186 H -0.38 0.23 0.23 -0.55 8.47 8.00 1sujA1 GLN 186 HA -0.23 0.25 0.97 -0.75 4.36 4.60 1sujA1 GLN 186 HB2 -0.20 -0.00 0.03 -0.04 2.15 1.94 1sujA1 GLN 186 HB3 -0.30 -0.04 -0.05 -0.04 2.02 1.59 1sujA1 GLN 186 HG2 0.14 0.05 -0.19 -0.04 2.40 2.35 1sujA1 GLN 186 HG3 -0.01 -0.02 -0.15 -0.04 2.39 2.16 1sujA1 GLN 186 HE21 0.13 0.01 -0.05 -0.04 6.97 7.03 1sujA1 GLN 186 HE22 0.17 0.01 -0.08 -0.04 7.69 7.75 1sujA1 PHE 187 H -0.03 0.43 0.24 -0.55 8.34 8.43 1sujA1 PHE 187 HA -0.05 0.14 0.90 -0.75 4.62 4.86 1sujA1 PHE 187 HB2 -0.05 0.01 0.09 -0.04 3.15 3.16 1sujA1 PHE 187 HB3 -0.04 0.04 0.01 -0.04 3.06 3.03 1sujA1 PHE 187 HD2 -0.04 0.10 -0.04 -0.04 7.28 7.27 1sujA1 PHE 187 HE2 -0.03 0.02 -0.07 -0.04 7.38 7.26 1sujA1 PHE 187 HZ -0.04 0.13 -0.05 -0.04 7.32 7.31 1sujA1 MET 188 H 0.02 0.17 0.08 -0.55 8.47 8.19 1sujA1 MET 188 HA -0.01 0.22 0.52 -0.75 4.52 4.50 1sujA1 MET 188 HB2 0.00 0.02 0.08 -0.04 2.15 2.21 1sujA1 MET 188 HB3 -0.00 -0.12 -0.13 -0.04 2.03 1.74 1sujA1 MET 188 HG2 -0.05 -0.00 -0.12 -0.04 2.63 2.42 1sujA1 MET 188 HG3 -0.03 0.04 -0.09 -0.04 2.56 2.44 1sujA1 MET 188 HE3 -0.02 0.04 -0.33 -0.04 2.10 1.75 1sujA1 LEU 189 H 0.01 0.70 0.15 -0.55 8.37 8.68 1sujA1 LEU 189 HA 0.02 0.14 0.79 -0.75 4.35 4.54 1sujA1 LEU 189 HB2 0.01 0.02 0.14 -0.04 1.64 1.76 1sujA1 LEU 189 HB3 0.01 -0.00 -0.01 -0.04 1.64 1.59 1sujA1 LEU 189 HG 0.04 0.05 -0.46 -0.04 1.64 1.24 1sujA1 LEU 189 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 1sujA1 LEU 189 HD23 0.01 0.04 -0.12 -0.04 0.89 0.78 1sujA1 SER 190 H 0.01 0.20 0.04 -0.55 8.46 8.16 1sujA1 SER 190 HA 0.00 0.05 0.32 -0.75 4.49 4.11 1sujA1 SER 190 HB2 0.00 0.15 0.09 -0.04 3.95 4.16 1sujA1 SER 190 HB3 0.00 0.03 0.19 -0.04 3.93 4.11 1sujA1 ASP 191 H 0.00 0.03 -0.23 -0.55 8.40 7.66 1sujA1 ASP 191 HA -0.00 -0.03 0.20 -0.75 4.63 4.04 1sujA1 ASP 191 HB2 0.00 0.28 0.11 -0.04 2.71 3.05 1sujA1 ASP 191 HB3 -0.00 -0.01 0.16 -0.04 2.70 2.80 1sujA1 ARG 192 H -0.00 0.21 -0.56 -0.55 8.46 7.56 1sujA1 ARG 192 HA -0.00 0.23 0.89 -0.75 4.34 4.70 1sujA1 ARG 192 HB2 0.00 -0.02 0.07 -0.04 1.90 1.91 1sujA1 ARG 192 HB3 0.01 0.11 -0.11 -0.04 1.80 1.76 1sujA1 ARG 192 HG2 0.01 0.03 -0.05 -0.04 1.67 1.62 1sujA1 ARG 192 HG3 0.00 0.05 -0.35 -0.04 1.67 1.33 1sujA1 ARG 192 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 1sujA1 ARG 192 HD3 0.01 -0.10 0.06 -0.04 3.22 3.14 1sujA1 PRO 193 HA -0.12 0.09 0.41 -0.51 4.44 4.32 1sujA1 PRO 193 HB2 -0.15 0.02 0.00 -0.04 2.28 2.11 1sujA1 PRO 193 HB3 -0.41 0.00 -0.02 -0.04 2.02 1.55 1sujA1 PRO 193 HG2 0.02 0.06 0.03 -0.04 2.03 2.10 1sujA1 PRO 193 HG3 -0.05 0.03 -0.04 -0.04 2.03 1.92 1sujA1 PRO 193 HD2 0.01 0.13 0.16 -0.04 3.68 3.93 1sujA1 PRO 193 HD3 -0.01 0.24 0.21 -0.04 3.65 4.05 1sujA1 LEU 194 H -0.12 0.25 0.19 -0.55 8.37 8.14 1sujA1 LEU 194 HA 0.01 0.09 0.91 -0.75 4.35 4.61 1sujA1 LEU 194 HB2 0.03 -0.02 0.03 -0.04 1.64 1.64 1sujA1 LEU 194 HB3 0.10 0.04 0.23 -0.04 1.64 1.97 1sujA1 LEU 194 HG 0.08 -0.00 -0.23 -0.04 1.64 1.45 1sujA1 LEU 194 HD13 0.04 0.02 -0.07 -0.04 0.93 0.89 1sujA1 LEU 194 HD23 -0.00 -0.02 -0.13 -0.04 0.89 0.70 1sujA1 HIS 195 H 0.11 0.65 0.23 -0.55 8.41 8.85 1sujA1 HIS 195 HA 0.06 0.28 0.95 -0.75 4.63 5.17 1sujA1 HIS 195 HB2 0.03 -0.10 0.20 -0.04 3.26 3.35 1sujA1 HIS 195 HB3 0.03 0.04 0.02 -0.04 3.20 3.24 1sujA1 HIS 195 HD2 -0.01 0.05 -0.12 -0.04 6.97 6.84 1sujA1 HIS 195 HE1 0.00 0.02 -0.04 -0.04 7.75 7.68 1sujA1 LEU 196 H 0.19 0.56 0.33 -0.55 8.37 8.90 1sujA1 LEU 196 HA 0.11 0.18 0.93 -0.75 4.35 4.82 1sujA1 LEU 196 HB2 0.09 0.01 -0.15 -0.04 1.64 1.55 1sujA1 LEU 196 HB3 0.25 -0.04 0.03 -0.04 1.64 1.85 1sujA1 LEU 196 HG 0.06 -0.01 -0.34 -0.04 1.64 1.32 1sujA1 LEU 196 HD13 0.02 0.01 -0.10 -0.04 0.93 0.82 1sujA1 LEU 196 HD23 -0.05 -0.00 -0.19 -0.04 0.89 0.61 1sujA1 GLU 197 H 0.07 0.80 0.41 -0.55 8.60 9.33 1sujA1 GLU 197 HA 0.06 0.28 1.22 -0.75 4.29 5.10 1sujA1 GLU 197 HB2 0.05 -0.09 0.00 -0.04 2.09 2.01 1sujA1 GLU 197 HB3 0.04 -0.07 0.17 -0.04 1.99 2.09 1sujA1 GLU 197 HG2 0.03 0.06 -0.09 -0.04 2.34 2.30 1sujA1 GLU 197 HG3 0.03 0.02 -0.04 -0.04 2.34 2.30 1sujA1 ALA 198 H 0.04 0.71 0.45 -0.55 8.40 9.05 1sujA1 ALA 198 HA 0.04 0.49 1.03 -0.75 4.34 5.15 1sujA1 ALA 198 HB3 0.01 -0.03 -0.08 -0.04 1.41 1.28 1sujA1 SER 199 H 0.04 0.44 0.37 -0.55 8.46 8.76 1sujA1 SER 199 HA 0.03 0.26 0.88 -0.75 4.49 4.90 1sujA1 SER 199 HB2 0.03 0.11 0.07 -0.04 3.95 4.12 1sujA1 SER 199 HB3 0.03 -0.03 -0.14 -0.04 3.93 3.74 1sujA1 LEU 200 H 0.04 0.68 0.39 -0.55 8.37 8.93 1sujA1 LEU 200 HA 0.07 0.24 1.04 -0.75 4.35 4.94 1sujA1 LEU 200 HB2 0.08 0.06 0.23 -0.04 1.64 1.96 1sujA1 LEU 200 HB3 0.21 -0.06 0.09 -0.04 1.64 1.84 1sujA1 LEU 200 HG -0.13 -0.04 0.00 -0.04 1.64 1.43 1sujA1 LEU 200 HD13 -0.03 0.01 -0.19 -0.04 0.93 0.68 1sujA1 LEU 200 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1sujA1 ASP 201 H 0.16 0.21 0.24 -0.55 8.40 8.47 1sujA1 ASP 201 HA 0.05 0.14 0.63 -0.75 4.63 4.70 1sujA1 ASP 201 HB2 0.04 0.00 0.08 -0.04 2.71 2.79 1sujA1 ASP 201 HB3 0.06 -0.00 0.07 -0.04 2.70 2.79 1sujA1 LYS 202 H 0.20 0.05 -0.04 -0.55 8.42 8.07 1sujA1 LYS 202 HA -0.07 0.25 0.96 -0.75 4.32 4.70 1sujA1 LYS 202 HB2 -1.02 0.02 -0.08 -0.04 1.87 0.76 1sujA1 LYS 202 HB3 -0.39 -0.08 0.14 -0.04 1.79 1.42 1sujA1 LYS 202 HG2 -0.14 0.06 -0.08 -0.04 1.46 1.26 1sujA1 LYS 202 HG3 -0.11 -0.16 -0.28 -0.04 1.46 0.87 1sujA1 LYS 202 HD2 -0.61 0.01 0.01 -0.04 1.69 1.05 1sujA1 LYS 202 HD3 -0.31 0.08 0.04 -0.04 1.68 1.45 1sujA1 LYS 202 HE2 -0.06 0.00 -0.00 -0.04 2.99 2.89 1sujA1 LYS 202 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 1sujA1 GLU 203 H -0.15 0.11 0.16 -0.55 8.60 8.17 1sujA1 GLU 203 HA -0.00 0.15 0.74 -0.75 4.29 4.42 1sujA1 GLU 203 HB2 -0.05 -0.03 0.08 -0.04 2.09 2.06 1sujA1 GLU 203 HB3 -0.07 0.06 -0.04 -0.04 1.99 1.91 1sujA1 GLU 203 HG2 -0.01 -0.04 -0.03 -0.04 2.34 2.23 1sujA1 GLU 203 HG3 -0.02 0.01 -0.06 -0.04 2.34 2.22 1sujA1 ILE 204 H -0.25 0.10 0.15 -0.55 8.25 7.70 1sujA1 ILE 204 HA -0.11 0.26 1.03 -0.75 4.18 4.60 1sujA1 ILE 204 HB -0.23 -0.03 0.04 -0.04 1.89 1.63 1sujA1 ILE 204 HG12 -0.13 -0.01 -0.09 -0.04 1.49 1.22 1sujA1 ILE 204 HG13 -0.10 0.08 -0.08 -0.04 1.21 1.07 1sujA1 ILE 204 HG23 -0.55 -0.00 -0.22 -0.04 0.93 0.12 1sujA1 ILE 204 HD13 -0.08 -0.07 -0.30 -0.04 0.88 0.40 1sujA1 TYR 205 H -0.09 0.69 0.34 -0.55 8.29 8.67 1sujA1 TYR 205 HA -0.34 0.15 0.86 -0.75 4.56 4.48 1sujA1 TYR 205 HB2 -0.20 0.01 0.00 -0.04 3.06 2.82 1sujA1 TYR 205 HB3 -0.16 0.08 0.01 -0.04 2.98 2.87 1sujA1 TYR 205 HD2 -0.09 0.12 -0.15 -0.04 7.15 6.99 1sujA1 TYR 205 HE2 -0.04 0.06 -0.07 -0.04 6.85 6.76 1sujA1 TYR 206 H -0.01 0.19 0.16 -0.55 8.29 8.07 1sujA1 TYR 206 HA -0.14 0.47 1.06 -0.75 4.56 5.20 1sujA1 TYR 206 HB2 -0.00 -0.04 0.03 -0.04 3.06 3.01 1sujA1 TYR 206 HB3 -0.02 -0.00 0.02 -0.04 2.98 2.94 1sujA1 TYR 206 HD2 0.02 0.00 -0.44 -0.04 7.15 6.70 1sujA1 TYR 206 HE2 0.01 -0.12 -0.07 -0.04 6.85 6.63 1sujA1 HIS 207 H -0.19 0.35 0.21 -0.55 8.41 8.24 1sujA1 HIS 207 HA 0.00 0.03 0.42 -0.75 4.63 4.33 1sujA1 HIS 207 HB2 -0.10 -0.02 0.13 -0.04 3.26 3.23 1sujA1 HIS 207 HB3 -0.01 -0.03 0.05 -0.04 3.20 3.17 1sujA1 HIS 207 HD2 -0.01 -0.03 -0.05 -0.04 6.97 6.83 1sujA1 HIS 207 HE1 0.29 -0.08 -0.17 -0.04 7.75 7.75 1sujA1 GLY 208 H 0.09 0.22 0.22 -0.55 8.43 8.41 1sujA1 GLY 208 HA2 0.04 -0.02 0.32 -0.51 4.01 3.84 1sujA1 GLY 208 HA3 0.04 0.08 0.52 -0.51 4.01 4.14 1sujA1 GLU 209 H 0.07 0.36 -0.17 -0.55 8.60 8.32 1sujA1 GLU 209 HA 0.06 0.17 0.86 -0.75 4.29 4.63 1sujA1 GLU 209 HB2 0.12 -0.02 -0.07 -0.04 2.09 2.09 1sujA1 GLU 209 HB3 0.12 0.22 0.18 -0.04 1.99 2.47 1sujA1 GLU 209 HG2 0.14 0.12 -0.14 -0.04 2.34 2.42 1sujA1 GLU 209 HG3 0.09 -0.01 0.07 -0.04 2.34 2.45 1sujA1 PRO 210 HA 0.04 0.08 0.33 -0.51 4.44 4.38 1sujA1 PRO 210 HB2 0.06 -0.02 -0.00 -0.04 2.28 2.28 1sujA1 PRO 210 HB3 0.04 -0.00 -0.08 -0.04 2.02 1.94 1sujA1 PRO 210 HG2 0.04 0.02 0.04 -0.04 2.03 2.09 1sujA1 PRO 210 HG3 0.04 0.05 -0.02 -0.04 2.03 2.06 1sujA1 PRO 210 HD2 0.06 0.07 0.20 -0.04 3.68 3.97 1sujA1 PRO 210 HD3 0.05 0.23 0.27 -0.04 3.65 4.16 1sujA1 ILE 211 H 0.01 0.72 0.30 -0.55 8.25 8.72 1sujA1 ILE 211 HA 0.07 0.14 0.96 -0.75 4.18 4.59 1sujA1 ILE 211 HB -0.15 -0.02 0.17 -0.04 1.89 1.86 1sujA1 ILE 211 HG12 -0.46 -0.02 -0.10 -0.04 1.49 0.87 1sujA1 ILE 211 HG13 -0.09 0.17 -0.04 -0.04 1.21 1.21 1sujA1 ILE 211 HG23 -0.61 -0.02 -0.17 -0.04 0.93 0.09 1sujA1 ILE 211 HD13 -0.27 -0.03 -0.08 -0.04 0.88 0.46 1sujA1 ASN 212 H 0.14 0.16 0.13 -0.55 8.53 8.41 1sujA1 ASN 212 HA 0.06 0.32 1.00 -0.75 4.76 5.38 1sujA1 ASN 212 HB2 0.09 -0.08 0.16 -0.04 2.88 3.01 1sujA1 ASN 212 HB3 0.06 0.03 -0.02 -0.04 2.79 2.82 1sujA1 ASN 212 HD21 0.06 0.02 -0.07 -0.04 7.03 7.00 1sujA1 ASN 212 HD22 0.07 -0.02 -0.01 -0.04 7.74 7.74 1sujA1 VAL 213 H 0.10 0.75 0.30 -0.55 8.24 8.84 1sujA1 VAL 213 HA 0.04 0.29 1.05 -0.75 4.13 4.76 1sujA1 VAL 213 HB 0.09 -0.11 0.08 -0.04 2.12 2.14 1sujA1 VAL 213 HG13 -0.00 0.02 -0.16 -0.04 0.97 0.79 1sujA1 VAL 213 HG23 -0.03 0.03 -0.24 -0.04 0.95 0.67 1sujA1 ASN 214 H 0.06 0.67 0.34 -0.55 8.53 9.05 1sujA1 ASN 214 HA 0.09 0.14 0.83 -0.75 4.76 5.07 1sujA1 ASN 214 HB2 0.05 -0.05 0.11 -0.04 2.88 2.94 1sujA1 ASN 214 HB3 0.05 0.00 -0.01 -0.04 2.79 2.79 1sujA1 ASN 214 HD21 0.05 -0.03 -0.16 -0.04 7.03 6.84 1sujA1 ASN 214 HD22 0.05 -0.00 -0.22 -0.04 7.74 7.52 1sujA1 VAL 215 H 0.12 0.78 0.45 -0.55 8.24 9.04 1sujA1 VAL 215 HA 0.08 0.39 1.19 -0.75 4.13 5.04 1sujA1 VAL 215 HB 0.32 -0.04 0.08 -0.04 2.12 2.44 1sujA1 VAL 215 HG13 0.11 -0.00 -0.22 -0.04 0.97 0.82 1sujA1 VAL 215 HG23 0.08 0.00 -0.24 -0.04 0.95 0.75 1sujA1 LYS 216 H 0.06 0.68 0.33 -0.55 8.42 8.94 1sujA1 LYS 216 HA 0.05 0.31 1.15 -0.75 4.32 5.09 1sujA1 LYS 216 HB2 0.04 -0.04 0.11 -0.04 1.87 1.93 1sujA1 LYS 216 HB3 0.03 -0.02 -0.04 -0.04 1.79 1.73 1sujA1 LYS 216 HG2 0.03 0.02 -0.01 -0.04 1.46 1.46 1sujA1 LYS 216 HG3 0.04 -0.02 -0.26 -0.04 1.46 1.18 1sujA1 LYS 216 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.57 1sujA1 LYS 216 HD3 0.01 -0.00 -0.08 -0.04 1.68 1.57 1sujA1 LYS 216 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.88 1sujA1 LYS 216 HE3 0.02 0.00 -0.11 -0.04 2.99 2.86 1sujA1 ILE 217 H 0.06 0.70 0.33 -0.55 8.25 8.79 1sujA1 ILE 217 HA 0.09 0.28 1.04 -0.75 4.18 4.83 1sujA1 ILE 217 HB 0.06 -0.03 0.13 -0.04 1.89 2.01 1sujA1 ILE 217 HG12 0.06 0.03 -0.04 -0.04 1.49 1.50 1sujA1 ILE 217 HG13 0.07 -0.08 -0.52 -0.04 1.21 0.64 1sujA1 ILE 217 HG23 0.06 0.02 -0.17 -0.04 0.93 0.79 1sujA1 ILE 217 HD13 0.06 -0.00 -0.16 -0.04 0.88 0.74 1sujA1 ASN 218 H 0.13 0.48 0.13 -0.55 8.53 8.72 1sujA1 ASN 218 HA 0.06 0.16 0.85 -0.75 4.76 5.07 1sujA1 ASN 218 HB2 0.03 -0.00 -0.05 -0.04 2.88 2.82 1sujA1 ASN 218 HB3 0.15 -0.07 0.19 -0.04 2.79 3.01 1sujA1 ASN 218 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.94 1sujA1 ASN 218 HD22 -0.14 -0.02 -0.04 -0.04 7.74 7.50 1sujA1 ASN 219 H 0.06 0.70 0.19 -0.55 8.53 8.93 1sujA1 ASN 219 HA 0.06 0.01 0.96 -0.75 4.76 5.04 1sujA1 ASN 219 HB2 0.04 -0.07 0.04 -0.04 2.88 2.85 1sujA1 ASN 219 HB3 0.04 0.24 0.23 -0.04 2.79 3.26 1sujA1 ASN 219 HD21 0.02 0.39 -0.07 -0.04 7.03 7.33 1sujA1 ASN 219 HD22 0.02 0.19 -0.10 -0.04 7.74 7.82 1sujA1 THR 220 H 0.06 0.47 0.27 -0.55 8.28 8.53 1sujA1 THR 220 HA 0.04 0.11 0.75 -0.75 4.39 4.54 1sujA1 THR 220 HB 0.04 -0.03 0.18 -0.04 4.32 4.47 1sujA1 THR 220 HG23 0.11 0.00 -0.08 -0.04 1.22 1.21 1sujA1 THR 221 H 0.02 0.01 -0.19 -0.55 8.28 7.58 1sujA1 THR 221 HA 0.01 0.17 0.59 -0.75 4.39 4.41 1sujA1 THR 221 HB 0.01 0.03 0.14 -0.04 4.32 4.46 1sujA1 THR 221 HG23 0.01 0.02 -0.19 -0.04 1.22 1.02 1sujA1 GLY 222 H 0.01 0.19 0.13 -0.55 8.43 8.21 1sujA1 GLY 222 HA2 0.01 0.16 0.71 -0.51 4.01 4.38 1sujA1 GLY 222 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 1sujA1 LYS 223 H 0.01 -0.02 -0.34 -0.55 8.42 7.51 1sujA1 LYS 223 HA 0.01 0.12 0.77 -0.75 4.32 4.46 1sujA1 LYS 223 HB2 0.01 -0.02 -0.09 -0.04 1.87 1.72 1sujA1 LYS 223 HB3 0.00 0.12 0.06 -0.04 1.79 1.94 1sujA1 LYS 223 HG2 0.00 0.12 -0.30 -0.04 1.46 1.24 1sujA1 LYS 223 HG3 0.01 -0.13 -0.17 -0.04 1.46 1.13 1sujA1 LYS 223 HD2 0.01 -0.03 -0.13 -0.04 1.69 1.49 1sujA1 LYS 223 HD3 0.00 0.03 -0.23 -0.04 1.68 1.44 1sujA1 LYS 223 HE2 0.00 0.13 -0.11 -0.04 2.99 2.97 1sujA1 LYS 223 HE3 0.01 0.00 -0.21 -0.04 2.99 2.75 1sujA1 ILE 224 H 0.01 -0.03 0.26 -0.55 8.25 7.93 1sujA1 ILE 224 HA 0.01 0.44 1.03 -0.75 4.18 4.91 1sujA1 ILE 224 HB 0.01 -0.17 0.19 -0.04 1.89 1.87 1sujA1 ILE 224 HG12 0.01 -0.05 -0.10 -0.04 1.49 1.31 1sujA1 ILE 224 HG13 0.01 -0.10 -0.63 -0.04 1.21 0.45 1sujA1 ILE 224 HG23 0.01 0.03 -0.36 -0.04 0.93 0.57 1sujA1 ILE 224 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.73 1sujA1 VAL 225 H 0.01 0.56 0.21 -0.55 8.24 8.47 1sujA1 VAL 225 HA 0.00 0.17 0.84 -0.75 4.13 4.39 1sujA1 VAL 225 HB 0.00 -0.02 -0.02 -0.04 2.12 2.04 1sujA1 VAL 225 HG13 0.02 0.02 0.07 -0.04 0.97 1.04 1sujA1 VAL 225 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.75 1sujA1 LYS 226 H 0.00 0.47 0.42 -0.55 8.42 8.76 1sujA1 LYS 226 HA 0.01 0.10 0.75 -0.75 4.32 4.43 1sujA1 LYS 226 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 1sujA1 LYS 226 HB3 0.01 0.02 0.04 -0.04 1.79 1.81 1sujA1 LYS 226 HG2 0.01 0.03 -0.05 -0.04 1.46 1.41 1sujA1 LYS 226 HG3 0.01 -0.00 -0.06 -0.04 1.46 1.36 1sujA1 LYS 226 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 1sujA1 LYS 226 HD3 0.00 0.03 -0.07 -0.04 1.68 1.61 1sujA1 LYS 226 HE2 0.00 0.10 -0.28 -0.04 2.99 2.78 1sujA1 LYS 226 HE3 0.00 -0.23 -0.05 -0.04 2.99 2.68 1sujA1 LYS 227 H 0.01 0.15 0.22 -0.55 8.42 8.24 1sujA1 LYS 227 HA 0.03 0.41 0.77 -0.75 4.32 4.78 1sujA1 LYS 227 HB2 0.00 -0.15 0.02 -0.04 1.87 1.70 1sujA1 LYS 227 HB3 0.01 0.00 -0.01 -0.04 1.79 1.75 1sujA1 LYS 227 HG2 0.01 0.17 0.01 -0.04 1.46 1.61 1sujA1 LYS 227 HG3 0.01 -0.07 -0.66 -0.04 1.46 0.70 1sujA1 LYS 227 HD2 0.00 -0.00 -0.09 -0.04 1.69 1.56 1sujA1 LYS 227 HD3 -0.00 -0.08 -0.09 -0.04 1.68 1.47 1sujA1 LYS 227 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.83 1sujA1 LYS 227 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.86 1sujA1 ILE 228 H 0.04 0.33 0.09 -0.55 8.25 8.17 1sujA1 ILE 228 HA -0.01 0.27 0.90 -0.75 4.18 4.59 1sujA1 ILE 228 HB 0.17 -0.08 0.02 -0.04 1.89 1.96 1sujA1 ILE 228 HG12 0.04 0.02 -0.16 -0.04 1.49 1.35 1sujA1 ILE 228 HG13 0.07 0.12 -0.54 -0.04 1.21 0.82 1sujA1 ILE 228 HG23 -0.10 -0.01 -0.20 -0.04 0.93 0.57 1sujA1 ILE 228 HD13 0.16 -0.02 -0.24 -0.04 0.88 0.74 1sujA1 LYS 229 H -0.04 0.77 0.32 -0.55 8.42 8.92 1sujA1 LYS 229 HA -0.07 0.22 1.02 -0.75 4.32 4.73 1sujA1 LYS 229 HB2 -0.04 -0.00 -0.10 -0.04 1.87 1.68 1sujA1 LYS 229 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.73 1sujA1 LYS 229 HG2 -0.07 0.01 -0.34 -0.04 1.46 1.01 1sujA1 LYS 229 HG3 -0.05 -0.02 -0.15 -0.04 1.46 1.20 1sujA1 LYS 229 HD2 -0.10 0.01 -0.12 -0.04 1.69 1.44 1sujA1 LYS 229 HD3 -0.23 -0.02 -0.16 -0.04 1.68 1.24 1sujA1 LYS 229 HE2 -0.09 -0.01 -0.14 -0.04 2.99 2.70 1sujA1 LYS 229 HE3 -0.06 -0.00 -0.12 -0.04 2.99 2.77 1sujA1 ILE 230 H -0.12 0.39 0.16 -0.55 8.25 8.13 1sujA1 ILE 230 HA -0.15 0.36 1.11 -0.75 4.18 4.75 1sujA1 ILE 230 HB -0.15 -0.08 0.14 -0.04 1.89 1.76 1sujA1 ILE 230 HG12 -0.82 0.03 -0.19 -0.04 1.49 0.48 1sujA1 ILE 230 HG13 -1.00 -0.05 -0.07 -0.04 1.21 0.05 1sujA1 ILE 230 HG23 -0.11 0.01 -0.15 -0.04 0.93 0.63 1sujA1 ILE 230 HD13 -0.63 0.05 -0.17 -0.04 0.88 0.09 1sujA1 ILE 231 H -0.02 0.63 0.30 -0.55 8.25 8.62 1sujA1 ILE 231 HA -0.02 0.37 1.20 -0.75 4.18 4.97 1sujA1 ILE 231 HB -0.01 0.05 0.06 -0.04 1.89 1.94 1sujA1 ILE 231 HG12 0.08 0.00 -0.03 -0.04 1.49 1.50 1sujA1 ILE 231 HG13 0.03 -0.04 -0.44 -0.04 1.21 0.73 1sujA1 ILE 231 HG23 -0.06 -0.01 -0.25 -0.04 0.93 0.57 1sujA1 ILE 231 HD13 0.02 -0.00 -0.20 -0.04 0.88 0.66 1sujA1 VAL 232 H 0.01 0.55 0.32 -0.55 8.24 8.57 1sujA1 VAL 232 HA 0.02 0.28 1.01 -0.75 4.13 4.68 1sujA1 VAL 232 HB 0.02 -0.11 0.05 -0.04 2.12 2.04 1sujA1 VAL 232 HG13 0.04 0.02 -0.13 -0.04 0.97 0.85 1sujA1 VAL 232 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.71 1sujA1 GLU 233 H 0.07 0.82 0.31 -0.55 8.60 9.25 1sujA1 GLU 233 HA 0.06 0.23 1.07 -0.75 4.29 4.90 1sujA1 GLU 233 HB2 0.04 -0.05 -0.19 -0.04 2.09 1.85 1sujA1 GLU 233 HB3 0.04 -0.04 -0.01 -0.04 1.99 1.95 1sujA1 GLU 233 HG2 0.02 0.03 -0.41 -0.04 2.34 1.94 1sujA1 GLU 233 HG3 0.03 0.01 -0.25 -0.04 2.34 2.08 1sujA1 GLN 234 H 0.04 0.89 0.40 -0.55 8.47 9.25 1sujA1 GLN 234 HA -0.32 0.25 1.07 -0.75 4.36 4.60 1sujA1 GLN 234 HB2 0.07 -0.02 -0.00 -0.04 2.15 2.16 1sujA1 GLN 234 HB3 -0.01 -0.05 0.13 -0.04 2.02 2.05 1sujA1 GLN 234 HG2 -0.21 0.01 -0.30 -0.04 2.40 1.86 1sujA1 GLN 234 HG3 -0.69 0.09 -0.01 -0.04 2.39 1.74 1sujA1 GLN 234 HE21 0.08 0.29 0.16 -0.04 6.97 7.45 1sujA1 GLN 234 HE22 0.13 0.09 -0.00 -0.04 7.69 7.86 1sujA1 VAL 235 H -0.24 0.77 0.37 -0.55 8.24 8.59 1sujA1 VAL 235 HA -0.01 0.31 1.11 -0.75 4.13 4.79 1sujA1 VAL 235 HB -0.06 -0.03 0.10 -0.04 2.12 2.08 1sujA1 VAL 235 HG13 -0.00 -0.00 -0.16 -0.04 0.97 0.76 1sujA1 VAL 235 HG23 -0.01 -0.01 -0.21 -0.04 0.95 0.67 1sujA1 THR 236 H 0.06 0.73 0.36 -0.55 8.28 8.88 1sujA1 THR 236 HA -0.01 0.37 1.19 -0.75 4.39 5.19 1sujA1 THR 236 HB 0.06 -0.05 0.10 -0.04 4.32 4.38 1sujA1 THR 236 HG23 -0.00 -0.01 -0.27 -0.04 1.22 0.90 1sujA1 ASP 237 H 0.04 0.82 0.32 -0.55 8.40 9.03 1sujA1 ASP 237 HA 0.09 0.30 1.07 -0.75 4.63 5.33 1sujA1 ASP 237 HB2 0.02 -0.05 0.11 -0.04 2.71 2.75 1sujA1 ASP 237 HB3 0.02 0.05 -0.13 -0.04 2.70 2.60 1sujA1 VAL 238 H 0.14 0.59 0.20 -0.55 8.24 8.62 1sujA1 VAL 238 HA 0.15 0.12 0.79 -0.75 4.13 4.44 1sujA1 VAL 238 HB 0.18 -0.04 0.33 -0.04 2.12 2.55 1sujA1 VAL 238 HG13 0.37 -0.06 0.04 -0.04 0.97 1.28 1sujA1 VAL 238 HG23 0.31 0.01 -0.04 -0.04 0.95 1.19 1sujA1 VAL 239 H -0.02 0.64 0.22 -0.55 8.24 8.52 1sujA1 VAL 239 HA -0.04 0.22 0.85 -0.75 4.13 4.40 1sujA1 VAL 239 HB -0.05 -0.07 -0.01 -0.04 2.12 1.95 1sujA1 VAL 239 HG13 -0.01 0.02 -0.33 -0.04 0.97 0.60 1sujA1 VAL 239 HG23 -0.06 0.04 -0.32 -0.04 0.95 0.58 1sujA1 LEU 240 H -0.15 0.08 -0.04 -0.55 8.37 7.70 1sujA1 LEU 240 HA -0.18 0.23 0.88 -0.75 4.35 4.52 1sujA1 LEU 240 HB2 -1.05 0.02 0.19 -0.04 1.64 0.76 1sujA1 LEU 240 HB3 -0.38 -0.11 0.13 -0.04 1.64 1.24 1sujA1 LEU 240 HG -0.39 0.16 0.08 -0.04 1.64 1.46 1sujA1 LEU 240 HD13 -0.45 -0.01 -0.03 -0.04 0.93 0.41 1sujA1 LEU 240 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.74 1sujA1 PHE 241 H 0.09 0.06 0.03 -0.55 8.34 7.97 1sujA1 PHE 241 HA -0.47 0.14 0.40 -0.75 4.62 3.94 1sujA1 PHE 241 HB2 -0.49 0.01 0.03 -0.04 3.15 2.67 1sujA1 PHE 241 HB3 -0.32 -0.09 0.11 -0.04 3.06 2.72 1sujA1 PHE 241 HD2 -0.90 -0.01 -0.06 -0.04 7.28 6.27 1sujA1 PHE 241 HE2 -0.10 -0.01 -0.09 -0.04 7.38 7.14 1sujA1 PHE 241 HZ -0.03 -0.00 -0.07 -0.04 7.32 7.18 1sujA1 SER 242 H -0.29 0.09 0.01 -0.55 8.46 7.72 1sujA1 SER 242 HA -0.43 0.19 0.76 -0.75 4.49 4.26 1sujA1 SER 242 HB2 -0.64 0.03 -0.06 -0.04 3.95 3.23 1sujA1 SER 242 HB3 -0.52 -0.05 0.08 -0.04 3.93 3.40 1sujA1 LEU 243 H -0.15 0.16 -0.01 -0.55 8.37 7.82 1sujA1 LEU 243 HA -0.03 0.46 0.49 -0.75 4.35 4.51 1sujA1 LEU 243 HB2 -0.07 -0.06 0.16 -0.04 1.64 1.62 1sujA1 LEU 243 HB3 -0.04 0.03 0.12 -0.04 1.64 1.71 1sujA1 LEU 243 HG -0.12 -0.02 -0.03 -0.04 1.64 1.43 1sujA1 LEU 243 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.80 1sujA1 LEU 243 HD23 -0.08 0.01 -0.27 -0.04 0.89 0.51 1sujA1 ASP 244 H 0.07 0.43 -0.09 -0.55 8.40 8.27 1sujA1 ASP 244 HA -0.02 0.03 0.45 -0.75 4.63 4.35 1sujA1 ASP 244 HB2 0.30 0.02 0.07 -0.04 2.71 3.06 1sujA1 ASP 244 HB3 0.07 -0.03 0.02 -0.04 2.70 2.72 1sujA1 LYS 245 H -0.15 0.13 0.22 -0.55 8.42 8.06 1sujA1 LYS 245 HA 0.07 0.35 1.09 -0.75 4.32 5.08 1sujA1 LYS 245 HB2 -0.01 0.08 -0.07 -0.04 1.87 1.82 1sujA1 LYS 245 HB3 -0.06 -0.06 0.12 -0.04 1.79 1.75 1sujA1 LYS 245 HG2 -0.02 -0.03 -0.08 -0.04 1.46 1.29 1sujA1 LYS 245 HG3 -0.02 -0.05 -0.34 -0.04 1.46 1.01 1sujA1 LYS 245 HD2 0.05 0.09 0.06 -0.04 1.69 1.85 1sujA1 LYS 245 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.61 1sujA1 LYS 245 HE2 0.01 -0.02 -0.21 -0.04 2.99 2.73 1sujA1 LYS 245 HE3 0.01 -0.02 -0.13 -0.04 2.99 2.81 1sujA1 TYR 246 H 0.20 0.68 0.34 -0.55 8.29 8.96 1sujA1 TYR 246 HA 0.00 0.14 0.94 -0.75 4.56 4.89 1sujA1 TYR 246 HB2 0.00 -0.06 0.13 -0.04 3.06 3.09 1sujA1 TYR 246 HB3 0.00 0.13 0.03 -0.04 2.98 3.11 1sujA1 TYR 246 HD2 0.02 0.09 -0.14 -0.04 7.15 7.08 1sujA1 TYR 246 HE2 0.05 -0.07 -0.15 -0.04 6.85 6.63 1sujA1 VAL 247 H 0.07 0.27 0.09 -0.55 8.24 8.11 1sujA1 VAL 247 HA 0.03 0.28 0.95 -0.75 4.13 4.63 1sujA1 VAL 247 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 1sujA1 VAL 247 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 1sujA1 VAL 247 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 1sujA1 LYS 248 H 0.03 0.76 0.29 -0.55 8.42 8.95 1sujA1 LYS 248 HA 0.03 0.16 0.99 -0.75 4.32 4.75 1sujA1 LYS 248 HB2 0.04 -0.03 -0.06 -0.04 1.87 1.78 1sujA1 LYS 248 HB3 0.04 0.07 -0.06 -0.04 1.79 1.80 1sujA1 LYS 248 HG2 0.11 -0.14 -0.41 -0.04 1.46 0.98 1sujA1 LYS 248 HG3 0.08 0.12 -0.28 -0.04 1.46 1.34 1sujA1 LYS 248 HD2 0.06 0.02 -0.04 -0.04 1.69 1.68 1sujA1 LYS 248 HD3 0.05 0.13 0.04 -0.04 1.68 1.86 1sujA1 LYS 248 HE2 0.07 0.02 -0.03 -0.04 2.99 3.01 1sujA1 LYS 248 HE3 0.14 -0.16 -0.07 -0.04 2.99 2.86 1sujA1 THR 249 H 0.02 0.18 0.15 -0.55 8.28 8.08 1sujA1 THR 249 HA 0.03 0.17 0.75 -0.75 4.39 4.59 1sujA1 THR 249 HB 0.00 0.01 0.14 -0.04 4.32 4.43 1sujA1 THR 249 HG23 -0.00 -0.02 -0.17 -0.04 1.22 0.99 1sujA1 VAL 250 H 0.06 0.77 0.39 -0.55 8.24 8.91 1sujA1 VAL 250 HA 0.05 0.22 0.84 -0.75 4.13 4.49 1sujA1 VAL 250 HB 0.09 -0.07 0.05 -0.04 2.12 2.14 1sujA1 VAL 250 HG13 0.11 0.01 -0.17 -0.04 0.97 0.88 1sujA1 VAL 250 HG23 0.16 0.02 -0.17 -0.04 0.95 0.92 1sujA1 CYS 251 H 0.02 0.18 0.01 -0.55 8.50 8.16 1sujA1 CYS 251 HA 0.01 0.11 0.40 -0.75 4.58 4.35 1sujA1 CYS 251 HB2 0.01 0.16 -0.15 -0.04 2.97 2.95 1sujA1 CYS 251 HB3 0.00 -0.12 -0.05 -0.04 2.97 2.76 1sujA1 ALA 252 H 0.00 0.29 0.11 -0.55 8.40 8.26 1sujA1 ALA 252 HA -0.02 0.33 0.99 -0.75 4.34 4.88 1sujA1 ALA 252 HB3 -0.02 -0.00 -0.02 -0.04 1.41 1.32 1sujA1 GLU 253 H -0.03 0.76 0.24 -0.55 8.60 9.02 1sujA1 GLU 253 HA 0.03 0.19 0.92 -0.75 4.29 4.67 1sujA1 GLU 253 HB2 0.04 -0.00 -0.02 -0.04 2.09 2.07 1sujA1 GLU 253 HB3 0.01 -0.03 0.21 -0.04 1.99 2.15 1sujA1 GLU 253 HG2 0.24 -0.06 -0.01 -0.04 2.34 2.47 1sujA1 GLU 253 HG3 0.15 0.01 -0.21 -0.04 2.34 2.25 1sujA1 GLU 254 H 0.01 0.22 0.05 -0.55 8.60 8.34 1sujA1 GLU 254 HA 0.00 0.12 0.85 -0.75 4.29 4.51 1sujA1 GLU 254 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.03 1sujA1 GLU 254 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 1sujA1 GLU 254 HG2 0.01 0.11 -0.06 -0.04 2.34 2.35 1sujA1 GLU 254 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.28 1sujA1 THR 255 H 0.07 0.43 0.31 -0.55 8.28 8.54 1sujA1 THR 255 HA 0.07 0.24 1.05 -0.75 4.39 4.99 1sujA1 THR 255 HB 0.28 0.05 -0.07 -0.04 4.32 4.54 1sujA1 THR 255 HG23 0.25 0.07 -0.08 -0.04 1.22 1.42 1sujA1 ASN 256 H 0.05 0.06 0.18 -0.55 8.53 8.28 1sujA1 ASN 256 HA 0.03 0.18 0.63 -0.75 4.76 4.84 1sujA1 ASN 256 HB2 0.02 -0.07 0.14 -0.04 2.88 2.92 1sujA1 ASN 256 HB3 0.02 0.03 0.01 -0.04 2.79 2.80 1sujA1 ASN 256 HD21 0.01 -0.00 0.01 -0.04 7.03 7.01 1sujA1 ASN 256 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1sujA1 ASP 257 H 0.05 -0.07 0.04 -0.55 8.40 7.87 1sujA1 ASP 257 HA 0.03 -0.05 0.34 -0.75 4.63 4.19 1sujA1 ASP 257 HB2 0.15 -0.03 -0.07 -0.04 2.71 2.72 1sujA1 ASP 257 HB3 0.08 0.08 -0.12 -0.04 2.70 2.69 1sujA1 THR 258 H 0.03 0.10 0.17 -0.55 8.28 8.03 1sujA1 THR 258 HA 0.03 0.34 0.82 -0.75 4.39 4.83 1sujA1 THR 258 HB 0.02 0.00 0.07 -0.04 4.32 4.36 1sujA1 THR 258 HG23 0.02 0.04 -0.06 -0.04 1.22 1.18 1sujA1 VAL 259 H 0.02 0.58 0.17 -0.55 8.24 8.46 1sujA1 VAL 259 HA 0.02 0.14 0.84 -0.75 4.13 4.38 1sujA1 VAL 259 HB 0.03 -0.13 0.15 -0.04 2.12 2.13 1sujA1 VAL 259 HG13 0.03 0.06 -0.20 -0.04 0.97 0.82 1sujA1 VAL 259 HG23 0.04 0.01 -0.31 -0.04 0.95 0.65 1sujA1 ALA 260 H 0.02 0.11 -0.00 -0.55 8.40 7.98 1sujA1 ALA 260 HA 0.01 0.01 0.40 -0.75 4.34 4.01 1sujA1 ALA 260 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 1sujA1 ALA 261 H 0.01 0.01 0.07 -0.55 8.40 7.94 1sujA1 ALA 261 HA 0.02 0.21 0.46 -0.75 4.34 4.27 1sujA1 ALA 261 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 1sujA1 ASN 262 H 0.02 0.36 0.19 -0.55 8.53 8.56 1sujA1 ASN 262 HA 0.03 0.02 0.45 -0.75 4.76 4.51 1sujA1 ASN 262 HB2 0.01 0.09 -0.12 -0.04 2.88 2.82 1sujA1 ASN 262 HB3 0.02 -0.07 0.21 -0.04 2.79 2.91 1sujA1 ASN 262 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.90 1sujA1 ASN 262 HD22 0.01 -0.01 -0.17 -0.04 7.74 7.54 1sujA1 SER 263 H 0.03 0.38 -0.04 -0.55 8.46 8.27 1sujA1 SER 263 HA 0.02 0.12 0.92 -0.75 4.49 4.79 1sujA1 SER 263 HB2 0.02 0.17 -0.14 -0.04 3.95 3.96 1sujA1 SER 263 HB3 0.02 -0.04 0.05 -0.04 3.93 3.92 1sujA1 THR 264 H 0.02 0.18 0.23 -0.55 8.28 8.16 1sujA1 THR 264 HA 0.04 0.33 1.21 -0.75 4.39 5.22 1sujA1 THR 264 HB 0.03 -0.01 0.08 -0.04 4.32 4.37 1sujA1 THR 264 HG23 0.03 -0.02 -0.15 -0.04 1.22 1.03 1sujA1 LEU 265 H 0.04 0.54 0.33 -0.55 8.37 8.74 1sujA1 LEU 265 HA 0.02 0.10 0.74 -0.75 4.35 4.46 1sujA1 LEU 265 HB2 0.03 0.11 -0.03 -0.04 1.64 1.71 1sujA1 LEU 265 HB3 0.05 -0.04 0.02 -0.04 1.64 1.63 1sujA1 LEU 265 HG 0.06 -0.03 -0.37 -0.04 1.64 1.26 1sujA1 LEU 265 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 1sujA1 LEU 265 HD23 0.06 0.01 -0.18 -0.04 0.89 0.74 1sujA1 SER 266 H 0.01 0.25 0.18 -0.55 8.46 8.36 1sujA1 SER 266 HA 0.04 0.30 1.09 -0.75 4.49 5.15 1sujA1 SER 266 HB2 0.01 -0.02 0.15 -0.04 3.95 4.04 1sujA1 SER 266 HB3 0.01 0.02 0.01 -0.04 3.93 3.94 1sujA1 LYS 267 H 0.04 0.70 0.37 -0.55 8.42 8.98 1sujA1 LYS 267 HA -0.05 0.10 0.66 -0.75 4.32 4.27 1sujA1 LYS 267 HB2 -0.07 0.07 -0.18 -0.04 1.87 1.64 1sujA1 LYS 267 HB3 -0.02 0.00 -0.11 -0.04 1.79 1.62 1sujA1 LYS 267 HG2 -0.46 0.05 -0.23 -0.04 1.46 0.78 1sujA1 LYS 267 HG3 -0.25 0.00 0.07 -0.04 1.46 1.24 1sujA1 LYS 267 HD2 -0.27 -0.02 -0.06 -0.04 1.69 1.30 1sujA1 LYS 267 HD3 -0.70 -0.01 -0.15 -0.04 1.68 0.78 1sujA1 LYS 267 HE2 -1.61 0.03 -0.18 -0.04 2.99 1.19 1sujA1 LYS 267 HE3 -0.48 0.02 -0.02 -0.04 2.99 2.46 1sujA1 THR 268 H -0.13 0.21 0.15 -0.55 8.28 7.96 1sujA1 THR 268 HA 0.07 0.29 1.15 -0.75 4.39 5.14 1sujA1 THR 268 HB -0.03 -0.04 0.09 -0.04 4.32 4.31 1sujA1 THR 268 HG23 0.03 -0.01 -0.26 -0.04 1.22 0.94 1sujA1 PHE 269 H 0.32 0.71 0.31 -0.55 8.34 9.13 1sujA1 PHE 269 HA 0.01 0.13 0.82 -0.75 4.62 4.82 1sujA1 PHE 269 HB2 -0.00 0.02 0.09 -0.04 3.15 3.22 1sujA1 PHE 269 HB3 0.00 -0.01 0.02 -0.04 3.06 3.03 1sujA1 PHE 269 HD2 0.01 0.07 -0.05 -0.04 7.28 7.27 1sujA1 PHE 269 HE2 0.01 -0.00 -0.11 -0.04 7.38 7.24 1sujA1 PHE 269 HZ 0.01 -0.01 -0.13 -0.04 7.32 7.15 1sujA1 SER 270 H 0.13 0.23 0.12 -0.55 8.46 8.39 1sujA1 SER 270 HA 0.07 0.34 0.90 -0.75 4.49 5.03 1sujA1 SER 270 HB2 0.04 0.01 -0.24 -0.04 3.95 3.72 1sujA1 SER 270 HB3 0.04 -0.02 0.07 -0.04 3.93 3.98 1sujA1 VAL 271 H 0.02 0.68 0.27 -0.55 8.24 8.66 1sujA1 VAL 271 HA 0.03 0.19 0.89 -0.75 4.13 4.49 1sujA1 VAL 271 HB 0.01 -0.02 -0.10 -0.04 2.12 1.98 1sujA1 VAL 271 HG13 0.05 -0.01 -0.27 -0.04 0.97 0.70 1sujA1 VAL 271 HG23 -0.02 0.02 -0.16 -0.04 0.95 0.74 1sujA1 THR 272 H 0.01 0.20 0.04 -0.55 8.28 7.99 1sujA1 THR 272 HA 0.00 0.33 0.95 -0.75 4.39 4.93 1sujA1 THR 272 HB 0.02 -0.04 0.03 -0.04 4.32 4.29 1sujA1 THR 272 HG23 0.03 0.07 -0.41 -0.04 1.22 0.87 1sujA1 PRO 273 HA 0.01 0.12 0.48 -0.51 4.44 4.54 1sujA1 PRO 273 HB2 -0.04 -0.01 0.02 -0.04 2.28 2.21 1sujA1 PRO 273 HB3 -0.00 0.04 -0.06 -0.04 2.02 1.96 1sujA1 PRO 273 HG2 -0.11 0.04 -0.05 -0.04 2.03 1.88 1sujA1 PRO 273 HG3 -0.04 -0.02 -0.11 -0.04 2.03 1.82 1sujA1 PRO 273 HD2 -0.04 0.17 0.15 -0.04 3.68 3.92 1sujA1 PRO 273 HD3 -0.04 0.23 -0.06 -0.04 3.65 3.73 1sujA1 MET 274 H 0.02 0.33 0.21 -0.55 8.47 8.48 1sujA1 MET 274 HA 0.03 0.08 0.77 -0.75 4.52 4.66 1sujA1 MET 274 HB2 0.02 0.10 0.01 -0.04 2.15 2.23 1sujA1 MET 274 HB3 0.02 -0.16 0.03 -0.04 2.03 1.87 1sujA1 MET 274 HG2 0.03 -0.04 0.14 -0.04 2.63 2.71 1sujA1 MET 274 HG3 0.03 0.10 -0.30 -0.04 2.56 2.35 1sujA1 MET 274 HE3 0.01 -0.01 0.02 -0.04 2.10 2.07 1sujA1 LEU 275 H 0.02 0.14 0.14 -0.55 8.37 8.12 1sujA1 LEU 275 HA 0.02 0.08 0.32 -0.75 4.35 4.03 1sujA1 LEU 275 HB2 0.01 -0.08 0.03 -0.04 1.64 1.56 1sujA1 LEU 275 HB3 0.00 0.03 0.12 -0.04 1.64 1.76 1sujA1 LEU 275 HG 0.01 0.08 -0.25 -0.04 1.64 1.43 1sujA1 LEU 275 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1sujA1 LEU 275 HD23 0.00 0.11 -0.30 -0.04 0.89 0.66 1sujA1 ALA 276 H 0.01 -0.01 -0.36 -0.55 8.40 7.49 1sujA1 ALA 276 HA 0.01 0.14 0.42 -0.75 4.34 4.15 1sujA1 ALA 276 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 1sujA1 ASN 277 H 0.01 0.20 -0.13 -0.55 8.53 8.06 1sujA1 ASN 277 HA 0.01 0.06 0.42 -0.75 4.76 4.49 1sujA1 ASN 277 HB2 0.02 0.08 0.17 -0.04 2.88 3.10 1sujA1 ASN 277 HB3 0.01 -0.06 0.19 -0.04 2.79 2.89 1sujA1 ASN 277 HD21 0.01 -0.02 0.03 -0.04 7.03 7.02 1sujA1 ASN 277 HD22 0.01 -0.02 0.08 -0.04 7.74 7.77 1sujA1 ASN 278 H 0.01 0.41 -0.81 -0.55 8.53 7.61 1sujA1 ASN 278 HA 0.01 0.03 0.84 -0.75 4.76 4.89 1sujA1 ASN 278 HB2 0.02 0.18 0.05 -0.04 2.88 3.08 1sujA1 ASN 278 HB3 0.02 0.01 -0.21 -0.04 2.79 2.56 1sujA1 ASN 278 HD21 0.03 0.24 -0.05 -0.04 7.03 7.21 1sujA1 ASN 278 HD22 0.03 0.16 -0.20 -0.04 7.74 7.69 1sujA1 ARG 279 H 0.01 0.09 0.12 -0.55 8.46 8.13 1sujA1 ARG 279 HA 0.01 0.16 0.51 -0.75 4.34 4.26 1sujA1 ARG 279 HB2 0.01 0.03 0.13 -0.04 1.90 2.02 1sujA1 ARG 279 HB3 0.01 -0.06 0.10 -0.04 1.80 1.80 1sujA1 ARG 279 HG2 0.00 -0.03 0.01 -0.04 1.67 1.62 1sujA1 ARG 279 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.60 1sujA1 ARG 279 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 1sujA1 ARG 279 HD3 0.00 0.09 0.04 -0.04 3.22 3.31 1sujA1 GLU 280 H 0.01 0.07 0.03 -0.55 8.60 8.16 1sujA1 GLU 280 HA 0.01 0.08 0.73 -0.75 4.29 4.35 1sujA1 GLU 280 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 1sujA1 GLU 280 HB3 0.01 0.03 0.19 -0.04 1.99 2.17 1sujA1 GLU 280 HG2 0.02 -0.02 0.02 -0.04 2.34 2.31 1sujA1 GLU 280 HG3 0.02 0.17 -0.13 -0.04 2.34 2.35 1sujA1 LYS 281 H 0.00 0.19 0.13 -0.55 8.42 8.19 1sujA1 LYS 281 HA 0.01 0.18 0.58 -0.75 4.32 4.33 1sujA1 LYS 281 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.80 1sujA1 LYS 281 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 1sujA1 LYS 281 HG2 0.01 0.07 -0.12 -0.04 1.46 1.37 1sujA1 LYS 281 HG3 0.00 0.12 -0.11 -0.04 1.46 1.43 1sujA1 LYS 281 HD2 -0.01 -0.11 -0.01 -0.04 1.69 1.53 1sujA1 LYS 281 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1sujA1 LYS 281 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 1sujA1 LYS 281 HE3 0.00 0.03 -0.00 -0.04 2.99 2.97 1sujA1 ARG 282 H 0.00 -0.01 -0.08 -0.55 8.46 7.82 1sujA1 ARG 282 HA -0.02 0.13 0.59 -0.75 4.34 4.29 1sujA1 ARG 282 HB2 0.01 -0.10 0.06 -0.04 1.90 1.83 1sujA1 ARG 282 HB3 0.02 0.08 -0.35 -0.04 1.80 1.50 1sujA1 ARG 282 HG2 -0.01 0.05 -0.06 -0.04 1.67 1.61 1sujA1 ARG 282 HG3 -0.01 -0.10 0.01 -0.04 1.67 1.53 1sujA1 ARG 282 HD2 0.01 0.17 0.11 -0.04 3.22 3.46 1sujA1 ARG 282 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.16 1sujA1 GLY 283 H -0.05 0.58 0.18 -0.55 8.43 8.60 1sujA1 GLY 283 HA2 -0.01 -0.08 0.19 -0.51 4.01 3.60 1sujA1 GLY 283 HA3 0.10 0.11 0.57 -0.51 4.01 4.27 1sujA1 LEU 284 H -0.05 0.31 -0.34 -0.55 8.37 7.74 1sujA1 LEU 284 HA -0.05 0.12 0.79 -0.75 4.35 4.46 1sujA1 LEU 284 HB2 -0.01 0.15 -0.02 -0.04 1.64 1.71 1sujA1 LEU 284 HB3 0.01 0.00 -0.12 -0.04 1.64 1.50 1sujA1 LEU 284 HG 0.01 0.07 -0.33 -0.04 1.64 1.35 1sujA1 LEU 284 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1sujA1 LEU 284 HD23 0.03 0.00 -0.22 -0.04 0.89 0.67 1sujA1 ALA 285 H -0.05 0.12 0.07 -0.55 8.40 8.00 1sujA1 ALA 285 HA -0.07 0.14 0.57 -0.75 4.34 4.23 1sujA1 ALA 285 HB3 -0.03 0.01 0.03 -0.04 1.41 1.37 1sujA1 LEU 286 H -0.01 0.73 0.46 -0.55 8.37 9.00 1sujA1 LEU 286 HA 0.03 0.13 0.98 -0.75 4.35 4.73 1sujA1 LEU 286 HB2 -0.00 0.09 0.12 -0.04 1.64 1.81 1sujA1 LEU 286 HB3 0.01 -0.03 0.08 -0.04 1.64 1.66 1sujA1 LEU 286 HG -0.02 0.20 -0.07 -0.04 1.64 1.71 1sujA1 LEU 286 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1sujA1 LEU 286 HD23 0.01 0.01 -0.36 -0.04 0.89 0.52 1sujA1 ASP 287 H 0.01 0.47 0.16 -0.55 8.40 8.50 1sujA1 ASP 287 HA 0.04 0.36 0.72 -0.75 4.63 4.99 1sujA1 ASP 287 HB2 -0.01 -0.01 0.17 -0.04 2.71 2.82 1sujA1 ASP 287 HB3 0.01 0.04 -0.04 -0.04 2.70 2.66 1sujA1 GLY 288 H 0.02 0.24 -0.14 -0.55 8.43 8.00 1sujA1 GLY 288 HA2 0.06 0.12 0.34 -0.51 4.01 4.01 1sujA1 GLY 288 HA3 0.07 0.03 0.25 -0.51 4.01 3.85 1sujA1 LYS 289 H 0.06 0.13 0.07 -0.55 8.42 8.12 1sujA1 LYS 289 HA -0.07 0.10 0.44 -0.75 4.32 4.04 1sujA1 LYS 289 HB2 -0.65 -0.01 0.02 -0.04 1.87 1.18 1sujA1 LYS 289 HB3 -0.27 -0.05 0.03 -0.04 1.79 1.45 1sujA1 LYS 289 HG2 -0.08 0.06 -0.02 -0.04 1.46 1.38 1sujA1 LYS 289 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.42 1sujA1 LYS 289 HD2 -0.32 -0.01 -0.03 -0.04 1.69 1.30 1sujA1 LYS 289 HD3 -0.15 0.02 -0.02 -0.04 1.68 1.49 1sujA1 LYS 289 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1sujA1 LYS 289 HE3 -0.00 0.04 -0.03 -0.04 2.99 2.95 1sujA1 LEU 290 H -0.08 0.13 0.14 -0.55 8.37 8.02 1sujA1 LEU 290 HA -0.03 0.16 0.36 -0.75 4.35 4.09 1sujA1 LEU 290 HB2 -0.05 -0.09 0.10 -0.04 1.64 1.56 1sujA1 LEU 290 HB3 -0.03 0.06 -0.03 -0.04 1.64 1.60 1sujA1 LEU 290 HG -0.04 -0.02 0.06 -0.04 1.64 1.59 1sujA1 LEU 290 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1sujA1 LEU 290 HD23 -0.02 0.05 -0.05 -0.04 0.89 0.83 1sujA1 LYS 291 H -0.13 0.00 -0.14 -0.55 8.42 7.59 1sujA1 LYS 291 HA -0.02 0.12 0.36 -0.75 4.32 4.03 1sujA1 LYS 291 HB2 -0.02 0.03 0.10 -0.04 1.87 1.94 1sujA1 LYS 291 HB3 -0.06 -0.02 0.06 -0.04 1.79 1.74 1sujA1 LYS 291 HG2 -0.45 0.00 -0.23 -0.04 1.46 0.74 1sujA1 LYS 291 HG3 -0.13 0.04 -0.09 -0.04 1.46 1.23 1sujA1 LYS 291 HD2 -0.19 0.04 -0.04 -0.04 1.69 1.45 1sujA1 LYS 291 HD3 -0.10 0.03 -0.01 -0.04 1.68 1.56 1sujA1 LYS 291 HE2 -0.11 0.00 0.09 -0.04 2.99 2.93 1sujA1 LYS 291 HE3 -0.21 -0.15 -0.03 -0.04 2.99 2.56 1sujA1 HIS 292 H -0.03 0.31 -0.80 -0.55 8.41 7.34 1sujA1 HIS 292 HA -0.01 0.20 0.81 -0.75 4.63 4.87 1sujA1 HIS 292 HB2 -0.01 0.19 0.01 -0.04 3.26 3.42 1sujA1 HIS 292 HB3 -0.02 -0.13 -0.04 -0.04 3.20 2.97 1sujA1 HIS 292 HD2 -0.01 0.13 -0.41 -0.04 6.97 6.64 1sujA1 HIS 292 HE1 0.02 0.01 -0.01 -0.04 7.75 7.74 1sujA1 GLU 293 H 0.05 0.45 0.25 -0.55 8.60 8.81 1sujA1 GLU 293 HA 0.02 0.14 0.54 -0.75 4.29 4.25 1sujA1 GLU 293 HB2 0.01 -0.05 0.01 -0.04 2.09 2.03 1sujA1 GLU 293 HB3 -0.01 0.07 0.12 -0.04 1.99 2.13 1sujA1 GLU 293 HG2 -0.01 -0.01 -0.08 -0.04 2.34 2.21 1sujA1 GLU 293 HG3 -0.01 0.03 -0.35 -0.04 2.34 1.97 1sujA1 ASP 294 H -0.02 0.06 -0.03 -0.55 8.40 7.86 1sujA1 ASP 294 HA -0.01 0.18 0.51 -0.75 4.63 4.55 1sujA1 ASP 294 HB2 -0.04 0.01 0.10 -0.04 2.71 2.74 1sujA1 ASP 294 HB3 -0.06 -0.01 0.06 -0.04 2.70 2.65 1sujA1 THR 295 H 0.04 0.13 -0.69 -0.55 8.28 7.21 1sujA1 THR 295 HA 0.02 -0.02 0.36 -0.75 4.39 4.00 1sujA1 THR 295 HB 0.04 0.25 -0.06 -0.04 4.32 4.51 1sujA1 THR 295 HG23 0.01 -0.04 -0.32 -0.04 1.22 0.83 1sujA1 ASN 296 H -0.01 0.08 0.13 -0.55 8.53 8.19 1sujA1 ASN 296 HA -0.05 0.16 0.87 -0.75 4.76 4.98 1sujA1 ASN 296 HB2 -0.21 0.14 -0.05 -0.04 2.88 2.71 1sujA1 ASN 296 HB3 -0.30 -0.11 0.13 -0.04 2.79 2.47 1sujA1 ASN 296 HD21 -0.02 0.05 -0.14 -0.04 7.03 6.87 1sujA1 ASN 296 HD22 -0.05 -0.04 -0.13 -0.04 7.74 7.47 1sujA1 LEU 297 H -0.09 0.02 0.14 -0.55 8.37 7.89 1sujA1 LEU 297 HA 0.06 0.14 0.51 -0.75 4.35 4.31 1sujA1 LEU 297 HB2 0.09 -0.10 0.09 -0.04 1.64 1.68 1sujA1 LEU 297 HB3 0.28 0.22 -0.03 -0.04 1.64 2.07 1sujA1 LEU 297 HG 0.21 0.05 -0.02 -0.04 1.64 1.83 1sujA1 LEU 297 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 1sujA1 LEU 297 HD23 0.08 -0.02 -0.14 -0.04 0.89 0.77 1sujA1 ALA 298 H 0.12 0.60 0.16 -0.55 8.40 8.73 1sujA1 ALA 298 HA 0.10 0.03 0.29 -0.75 4.34 4.01 1sujA1 ALA 298 HB3 0.09 0.01 -0.15 -0.04 1.41 1.31 1sujA1 SER 299 H 0.16 0.06 0.13 -0.55 8.46 8.27 1sujA1 SER 299 HA 0.31 0.17 0.60 -0.75 4.49 4.82 1sujA1 SER 299 HB2 0.13 -0.07 0.17 -0.04 3.95 4.14 1sujA1 SER 299 HB3 0.13 0.12 0.25 -0.04 3.93 4.39 1sujA1 THR 300 H 0.15 0.65 0.33 -0.55 8.28 8.86 1sujA1 THR 300 HA 0.18 0.10 0.43 -0.75 4.39 4.35 1sujA1 THR 300 HB 0.07 -0.01 0.10 -0.04 4.32 4.43 1sujA1 THR 300 HG23 0.06 0.01 -0.10 -0.04 1.22 1.15 1sujA1 THR 301 H 0.06 0.72 0.42 -0.55 8.28 8.93 1sujA1 THR 301 HA 0.05 0.06 0.57 -0.75 4.39 4.32 1sujA1 THR 301 HB 0.03 -0.05 0.27 -0.04 4.32 4.53 1sujA1 THR 301 HG23 0.03 0.01 -0.17 -0.04 1.22 1.05 1sujA1 VAL 302 H 0.03 0.17 0.17 -0.55 8.24 8.05 1sujA1 VAL 302 HA 0.02 0.03 0.46 -0.75 4.13 3.88 1sujA1 VAL 302 HB 0.02 0.01 0.15 -0.04 2.12 2.26 1sujA1 VAL 302 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 1sujA1 VAL 302 HG23 0.01 0.02 0.03 -0.04 0.95 0.96 1sujA1 ILE 303 H 0.01 0.19 0.22 -0.55 8.25 8.13 1sujA1 ILE 303 HA 0.01 0.18 0.90 -0.75 4.18 4.52 1sujA1 ILE 303 HB 0.01 -0.03 0.09 -0.04 1.89 1.92 1sujA1 ILE 303 HG12 0.01 0.05 -0.17 -0.04 1.49 1.34 1sujA1 ILE 303 HG13 0.02 0.19 -0.24 -0.04 1.21 1.14 1sujA1 ILE 303 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.71 1sujA1 ILE 303 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 1sujA1 ARG 304 H 0.01 0.20 0.11 -0.55 8.46 8.22 1sujA1 ARG 304 HA 0.01 0.21 0.92 -0.75 4.34 4.72 1sujA1 ARG 304 HB2 0.01 -0.00 -0.00 -0.04 1.90 1.87 1sujA1 ARG 304 HB3 0.01 0.03 0.06 -0.04 1.80 1.86 1sujA1 ARG 304 HG2 0.01 0.03 -0.35 -0.04 1.67 1.32 1sujA1 ARG 304 HG3 0.01 0.02 -0.19 -0.04 1.67 1.47 1sujA1 ARG 304 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 1sujA1 ARG 304 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.12 1sujA1 PRO 305 HA 0.01 0.05 0.52 -0.51 4.44 4.51 1sujA1 PRO 305 HB2 0.01 0.03 0.03 -0.04 2.28 2.30 1sujA1 PRO 305 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 1sujA1 PRO 305 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1sujA1 PRO 305 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1sujA1 PRO 305 HD2 0.01 0.10 0.21 -0.04 3.68 3.95 1sujA1 PRO 305 HD3 0.01 0.21 0.26 -0.04 3.65 4.08 1sujA1 GLY 306 H 0.00 0.13 0.14 -0.55 8.43 8.15 1sujA1 GLY 306 HA2 0.01 -0.02 0.35 -0.51 4.01 3.83 1sujA1 GLY 306 HA3 0.01 0.13 0.52 -0.51 4.01 4.17 1sujA1 MET 307 H 0.01 0.28 -0.52 -0.55 8.47 7.69 1sujA1 MET 307 HA 0.01 0.16 0.92 -0.75 4.52 4.86 1sujA1 MET 307 HB2 0.01 0.03 -0.01 -0.04 2.15 2.14 1sujA1 MET 307 HB3 0.01 0.02 -0.09 -0.04 2.03 1.93 1sujA1 MET 307 HG2 0.01 0.40 0.03 -0.04 2.63 3.03 1sujA1 MET 307 HG3 0.01 -0.12 -0.20 -0.04 2.56 2.20 1sujA1 MET 307 HE3 0.01 0.01 -0.02 -0.04 2.10 2.07 1sujA1 ASP 308 H 0.00 0.17 0.14 -0.55 8.40 8.16 1sujA1 ASP 308 HA -0.01 0.07 0.53 -0.75 4.63 4.47 1sujA1 ASP 308 HB2 -0.00 0.08 0.13 -0.04 2.71 2.88 1sujA1 ASP 308 HB3 -0.00 -0.00 0.16 -0.04 2.70 2.81 1sujA1 LYS 309 H -0.01 0.18 0.18 -0.55 8.42 8.21 1sujA1 LYS 309 HA -0.01 0.17 0.37 -0.75 4.32 4.10 1sujA1 LYS 309 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.85 1sujA1 LYS 309 HB3 -0.01 0.02 0.01 -0.04 1.79 1.76 1sujA1 LYS 309 HG2 -0.00 0.07 -0.03 -0.04 1.46 1.46 1sujA1 LYS 309 HG3 -0.01 0.00 0.06 -0.04 1.46 1.48 1sujA1 LYS 309 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1sujA1 LYS 309 HD3 0.00 0.02 -0.04 -0.04 1.68 1.61 1sujA1 LYS 309 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1sujA1 LYS 309 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1sujA1 GLU 310 H -0.03 0.04 -0.31 -0.55 8.60 7.76 1sujA1 GLU 310 HA -0.07 0.10 0.26 -0.75 4.29 3.83 1sujA1 GLU 310 HB2 -0.04 -0.06 0.01 -0.04 2.09 1.96 1sujA1 GLU 310 HB3 -0.06 0.03 -0.04 -0.04 1.99 1.87 1sujA1 GLU 310 HG2 -0.07 0.44 0.10 -0.04 2.34 2.77 1sujA1 GLU 310 HG3 -0.04 -0.13 0.03 -0.04 2.34 2.16 1sujA1 VAL 311 H -0.02 0.30 -0.39 -0.55 8.24 7.59 1sujA1 VAL 311 HA -0.02 0.06 0.39 -0.75 4.13 3.80 1sujA1 VAL 311 HB 0.00 0.12 0.00 -0.04 2.12 2.21 1sujA1 VAL 311 HG13 0.02 0.01 0.09 -0.04 0.97 1.05 1sujA1 VAL 311 HG23 0.00 -0.03 0.04 -0.04 0.95 0.92 1sujA1 LEU 312 H -0.03 0.28 -0.68 -0.55 8.37 7.40 1sujA1 LEU 312 HA 0.02 0.17 0.68 -0.75 4.35 4.46 1sujA1 LEU 312 HB2 -0.00 0.26 0.05 -0.04 1.64 1.90 1sujA1 LEU 312 HB3 0.02 -0.00 -0.08 -0.04 1.64 1.53 1sujA1 LEU 312 HG 0.03 -0.03 0.01 -0.04 1.64 1.61 1sujA1 LEU 312 HD13 0.02 0.02 -0.13 -0.04 0.93 0.81 1sujA1 LEU 312 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1sujA1 GLY 313 H -0.11 0.33 -0.30 -0.55 8.43 7.80 1sujA1 GLY 313 HA2 -0.50 -0.06 0.35 -0.51 4.01 3.29 1sujA1 GLY 313 HA3 -0.12 0.11 0.42 -0.51 4.01 3.91 1sujA1 ILE 314 H 0.07 0.73 -0.02 -0.55 8.25 8.49 1sujA1 ILE 314 HA 0.08 0.17 1.01 -0.75 4.18 4.69 1sujA1 ILE 314 HB 0.11 0.06 0.02 -0.04 1.89 2.04 1sujA1 ILE 314 HG12 0.31 -0.01 -0.21 -0.04 1.49 1.55 1sujA1 ILE 314 HG13 0.35 -0.07 -0.35 -0.04 1.21 1.09 1sujA1 ILE 314 HG23 0.08 -0.01 -0.27 -0.04 0.93 0.68 1sujA1 ILE 314 HD13 0.16 -0.00 -0.20 -0.04 0.88 0.79 1sujA1 LEU 315 H 0.04 0.81 0.28 -0.55 8.37 8.96 1sujA1 LEU 315 HA 0.03 0.17 0.92 -0.75 4.35 4.71 1sujA1 LEU 315 HB2 0.01 -0.08 0.13 -0.04 1.64 1.66 1sujA1 LEU 315 HB3 0.01 0.03 -0.01 -0.04 1.64 1.63 1sujA1 LEU 315 HG 0.01 0.02 -0.16 -0.04 1.64 1.46 1sujA1 LEU 315 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 1sujA1 LEU 315 HD23 0.01 0.04 -0.19 -0.04 0.89 0.70 1sujA1 VAL 316 H 0.02 0.22 0.24 -0.55 8.24 8.17 1sujA1 VAL 316 HA -0.07 0.32 1.17 -0.75 4.13 4.80 1sujA1 VAL 316 HB 0.04 0.18 0.09 -0.04 2.12 2.39 1sujA1 VAL 316 HG13 -0.16 -0.02 -0.18 -0.04 0.97 0.57 1sujA1 VAL 316 HG23 0.02 -0.01 -0.24 -0.04 0.95 0.67 1sujA1 SER 317 H -0.19 0.64 0.42 -0.55 8.46 8.78 1sujA1 SER 317 HA 0.01 0.09 0.82 -0.75 4.49 4.66 1sujA1 SER 317 HB2 0.01 0.01 0.17 -0.04 3.95 4.10 1sujA1 SER 317 HB3 -0.00 0.04 -0.04 -0.04 3.93 3.88 1sujA1 TYR 318 H 0.15 0.26 0.34 -0.55 8.29 8.50 1sujA1 TYR 318 HA 0.01 0.31 1.23 -0.75 4.56 5.35 1sujA1 TYR 318 HB2 -0.01 0.23 0.11 -0.04 3.06 3.35 1sujA1 TYR 318 HB3 -0.01 -0.02 0.08 -0.04 2.98 2.99 1sujA1 TYR 318 HD2 0.02 -0.02 -0.14 -0.04 7.15 6.97 1sujA1 TYR 318 HE2 0.06 0.02 -0.21 -0.04 6.85 6.68 1sujA1 LYS 319 H 0.14 0.56 0.40 -0.55 8.42 8.96 1sujA1 LYS 319 HA 0.04 0.23 0.84 -0.75 4.32 4.68 1sujA1 LYS 319 HB2 0.04 -0.06 -0.06 -0.04 1.87 1.75 1sujA1 LYS 319 HB3 0.03 0.01 -0.11 -0.04 1.79 1.68 1sujA1 LYS 319 HG2 0.02 0.02 -0.14 -0.04 1.46 1.32 1sujA1 LYS 319 HG3 0.03 -0.01 -0.48 -0.04 1.46 0.95 1sujA1 LYS 319 HD2 0.02 -0.03 -0.20 -0.04 1.69 1.44 1sujA1 LYS 319 HD3 0.02 -0.02 -0.17 -0.04 1.68 1.47 1sujA1 LYS 319 HE2 0.01 0.01 -0.14 -0.04 2.99 2.83 1sujA1 LYS 319 HE3 0.01 0.01 -0.15 -0.04 2.99 2.81 1sujA1 VAL 320 H 0.00 0.68 0.29 -0.55 8.24 8.67 1sujA1 VAL 320 HA -0.01 0.24 1.02 -0.75 4.13 4.62 1sujA1 VAL 320 HB -0.04 0.00 0.08 -0.04 2.12 2.12 1sujA1 VAL 320 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.64 1sujA1 VAL 320 HG23 -0.10 -0.01 -0.14 -0.04 0.95 0.66 1sujA1 LYS 321 H 0.00 0.67 0.32 -0.55 8.42 8.86 1sujA1 LYS 321 HA -0.03 0.32 1.16 -0.75 4.32 5.02 1sujA1 LYS 321 HB2 0.09 -0.06 -0.02 -0.04 1.87 1.85 1sujA1 LYS 321 HB3 0.04 0.01 -0.10 -0.04 1.79 1.70 1sujA1 LYS 321 HG2 -0.01 0.07 -0.13 -0.04 1.46 1.35 1sujA1 LYS 321 HG3 0.02 -0.08 -0.44 -0.04 1.46 0.93 1sujA1 LYS 321 HD2 0.08 -0.03 -0.20 -0.04 1.69 1.50 1sujA1 LYS 321 HD3 0.14 0.00 -0.18 -0.04 1.68 1.60 1sujA1 LYS 321 HE2 0.01 0.01 -0.19 -0.04 2.99 2.79 1sujA1 LYS 321 HE3 0.03 -0.01 -0.19 -0.04 2.99 2.77 1sujA1 VAL 322 H -0.09 0.55 0.26 -0.55 8.24 8.41 1sujA1 VAL 322 HA -0.09 0.32 1.05 -0.75 4.13 4.66 1sujA1 VAL 322 HB -0.07 -0.08 0.09 -0.04 2.12 2.02 1sujA1 VAL 322 HG13 -0.11 0.00 -0.18 -0.04 0.97 0.64 1sujA1 VAL 322 HG23 -0.08 0.01 -0.23 -0.04 0.95 0.61 1sujA1 HIS 323 H 0.05 0.68 0.29 -0.55 8.41 8.89 1sujA1 HIS 323 HA -0.10 0.30 1.06 -0.75 4.63 5.13 1sujA1 HIS 323 HB2 -0.07 -0.06 0.06 -0.04 3.26 3.15 1sujA1 HIS 323 HB3 -0.07 0.02 -0.13 -0.04 3.20 2.97 1sujA1 HIS 323 HD2 -0.06 -0.00 -0.36 -0.04 6.97 6.50 1sujA1 HIS 323 HE1 -0.04 0.01 -0.16 -0.04 7.75 7.52 1sujA1 LEU 324 H -0.09 0.65 0.37 -0.55 8.37 8.76 1sujA1 LEU 324 HA -0.01 0.36 1.08 -0.75 4.35 5.02 1sujA1 LEU 324 HB2 -0.10 -0.09 0.10 -0.04 1.64 1.51 1sujA1 LEU 324 HB3 -0.03 0.02 -0.04 -0.04 1.64 1.55 1sujA1 LEU 324 HG -0.08 0.02 -0.17 -0.04 1.64 1.37 1sujA1 LEU 324 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 1sujA1 LEU 324 HD23 -0.00 0.02 -0.14 -0.04 0.89 0.72 1sujA1 VAL 325 H -0.00 0.54 0.25 -0.55 8.24 8.48 1sujA1 VAL 325 HA -0.01 0.27 0.91 -0.75 4.13 4.54 1sujA1 VAL 325 HB -0.00 -0.12 0.21 -0.04 2.12 2.17 1sujA1 VAL 325 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.80 1sujA1 VAL 325 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 1sujA1 VAL 326 H -0.03 0.81 0.26 -0.55 8.24 8.74 1sujA1 VAL 326 HA -0.01 0.21 0.95 -0.75 4.13 4.52 1sujA1 VAL 326 HB -0.03 -0.05 -0.03 -0.04 2.12 1.97 1sujA1 VAL 326 HG13 -0.01 0.01 -0.28 -0.04 0.97 0.65 1sujA1 VAL 326 HG23 -0.04 0.03 -0.28 -0.04 0.95 0.62 1sujA1 ALA 327 H -0.00 0.48 0.31 -0.55 8.40 8.65 1sujA1 ALA 327 HA -0.00 0.16 0.77 -0.75 4.34 4.50 1sujA1 ALA 327 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 1sujA1 ARG 328 H -0.00 0.37 0.02 -0.55 8.46 8.29 1sujA1 ARG 328 HA 0.00 0.03 0.26 -0.75 4.34 3.87 1sujA1 ARG 328 HB2 0.00 0.00 0.05 -0.04 1.90 1.91 1sujA1 ARG 328 HB3 0.00 -0.03 0.17 -0.04 1.80 1.91 1sujA1 ARG 328 HG2 0.00 -0.08 0.10 -0.04 1.67 1.65 1sujA1 ARG 328 HG3 -0.00 0.54 0.21 -0.04 1.67 2.38 1sujA1 ARG 328 HD2 -0.00 -0.09 0.07 -0.04 3.22 3.16 1sujA1 ARG 328 HD3 0.00 -0.06 0.06 -0.04 3.22 3.18 1sujA1 GLY 329 H 0.00 0.01 -1.83 -0.55 8.43 6.06 1sujA1 GLY 329 HA2 0.00 0.07 0.37 -0.51 4.01 3.94 1sujA1 GLY 329 HA3 0.00 0.12 0.57 -0.51 4.01 4.19 1sujA1 GLY 330 H 0.00 0.05 0.24 -0.55 8.43 8.18 1sujA1 GLY 330 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 1sujA1 GLY 330 HA3 0.00 0.04 0.43 -0.51 4.01 3.98 1sujA1 ILE 331 H 0.00 0.19 0.21 -0.55 8.25 8.10 1sujA1 ILE 331 HA 0.00 0.11 0.57 -0.75 4.18 4.11 1sujA1 ILE 331 HB 0.00 -0.07 -0.04 -0.04 1.89 1.75 1sujA1 ILE 331 HG12 0.00 0.09 -0.34 -0.04 1.49 1.21 1sujA1 ILE 331 HG13 0.00 0.16 -1.12 -0.04 1.21 0.22 1sujA1 ILE 331 HG23 0.00 -0.08 0.13 -0.04 0.93 0.94 1sujA1 ILE 331 HD13 0.00 -0.03 -0.10 -0.04 0.88 0.71 1sujA1 LEU 332 H 0.00 0.13 0.12 -0.55 8.37 8.08 1sujA1 LEU 332 HA 0.00 0.08 0.32 -0.75 4.35 4.00 1sujA1 LEU 332 HB2 0.00 -0.06 0.22 -0.04 1.64 1.76 1sujA1 LEU 332 HB3 0.00 0.08 0.13 -0.04 1.64 1.81 1sujA1 LEU 332 HG 0.00 -0.19 -0.14 -0.04 1.64 1.27 1sujA1 LEU 332 HD13 0.00 0.03 0.00 -0.04 0.93 0.92 1sujA1 LEU 332 HD23 0.00 -0.02 -0.21 -0.04 0.89 0.62 1sujA1 GLY 333 H 0.00 0.12 0.14 -0.55 8.43 8.15 1sujA1 GLY 333 HA2 0.00 0.19 0.66 -0.51 4.01 4.35 1sujA1 GLY 333 HA3 0.00 0.04 0.38 -0.51 4.01 3.91 1sujA1 ASP 334 H 0.00 0.21 -0.36 -0.55 8.40 7.71 1sujA1 ASP 334 HA 0.00 0.08 0.38 -0.75 4.63 4.33 1sujA1 ASP 334 HB2 0.00 0.16 -0.06 -0.04 2.71 2.76 1sujA1 ASP 334 HB3 0.00 -0.08 0.03 -0.04 2.70 2.61 1sujA1 LEU 335 H -0.00 0.79 -1.06 -0.55 8.37 7.55 1sujA1 LEU 335 HA -0.00 0.03 0.29 -0.75 4.35 3.92 1sujA1 LEU 335 HB2 -0.00 0.04 0.08 -0.04 1.64 1.71 1sujA1 LEU 335 HB3 -0.00 -0.03 0.15 -0.04 1.64 1.72 1sujA1 LEU 335 HG -0.00 -0.05 0.01 -0.04 1.64 1.56 1sujA1 LEU 335 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 1sujA1 LEU 335 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.79 1sujA1 THR 336 H -0.00 0.16 -1.41 -0.55 8.28 6.48 1sujA1 THR 336 HA -0.00 0.14 0.61 -0.75 4.39 4.38 1sujA1 THR 336 HB -0.00 -0.03 0.20 -0.04 4.32 4.45 1sujA1 THR 336 HG23 -0.00 0.01 0.04 -0.04 1.22 1.23 1sujA1 SER 337 H -0.00 0.37 -0.49 -0.55 8.46 7.78 1sujA1 SER 337 HA -0.01 -0.00 0.71 -0.75 4.49 4.44 1sujA1 SER 337 HB2 -0.01 0.07 -0.16 -0.04 3.95 3.81 1sujA1 SER 337 HB3 -0.00 -0.11 -0.11 -0.04 3.93 3.67 1sujA1 SER 338 H -0.01 0.88 0.41 -0.55 8.46 9.19 1sujA1 SER 338 HA -0.01 0.19 0.90 -0.75 4.49 4.81 1sujA1 SER 338 HB2 -0.02 -0.01 0.13 -0.04 3.95 4.01 1sujA1 SER 338 HB3 -0.01 0.03 -0.02 -0.04 3.93 3.88 1sujA1 ASP 339 H -0.03 0.24 0.21 -0.55 8.40 8.26 1sujA1 ASP 339 HA -0.05 0.40 1.08 -0.75 4.63 5.31 1sujA1 ASP 339 HB2 0.00 -0.02 -0.16 -0.04 2.71 2.50 1sujA1 ASP 339 HB3 0.00 -0.02 0.04 -0.04 2.70 2.67 1sujA1 VAL 340 H -0.16 0.49 0.35 -0.55 8.24 8.37 1sujA1 VAL 340 HA -0.45 0.16 0.83 -0.75 4.13 3.92 1sujA1 VAL 340 HB -1.52 0.03 0.01 -0.04 2.12 0.60 1sujA1 VAL 340 HG13 -0.30 -0.01 -0.19 -0.04 0.97 0.43 1sujA1 VAL 340 HG23 -0.27 0.01 -0.06 -0.04 0.95 0.59 1sujA1 ALA 341 H -0.48 0.26 0.18 -0.55 8.40 7.82 1sujA1 ALA 341 HA -0.30 0.31 0.84 -0.75 4.34 4.44 1sujA1 ALA 341 HB3 -0.64 -0.02 -0.14 -0.04 1.41 0.57 1sujA1 VAL 342 H -0.14 0.41 0.33 -0.55 8.24 8.29 1sujA1 VAL 342 HA 0.04 0.16 0.85 -0.75 4.13 4.43 1sujA1 VAL 342 HB 0.04 0.05 0.03 -0.04 2.12 2.20 1sujA1 VAL 342 HG13 0.17 0.01 -0.17 -0.04 0.97 0.95 1sujA1 VAL 342 HG23 -0.00 0.00 -0.15 -0.04 0.95 0.76 1sujA1 GLU 343 H 0.01 0.26 0.20 -0.55 8.60 8.53 1sujA1 GLU 343 HA -0.02 0.34 1.02 -0.75 4.29 4.88 1sujA1 GLU 343 HB2 0.00 0.01 -0.02 -0.04 2.09 2.05 1sujA1 GLU 343 HB3 -0.01 -0.03 -0.24 -0.04 1.99 1.67 1sujA1 GLU 343 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.22 1sujA1 GLU 343 HG3 0.01 0.04 -0.29 -0.04 2.34 2.05 1sujA1 LEU 344 H 0.00 0.46 0.31 -0.55 8.37 8.59 1sujA1 LEU 344 HA 0.01 0.15 0.72 -0.75 4.35 4.48 1sujA1 LEU 344 HB2 -0.00 -0.06 -0.01 -0.04 1.64 1.53 1sujA1 LEU 344 HB3 0.01 0.11 -0.02 -0.04 1.64 1.70 1sujA1 LEU 344 HG 0.01 -0.06 -0.58 -0.04 1.64 0.97 1sujA1 LEU 344 HD13 0.01 0.02 -0.37 -0.04 0.93 0.54 1sujA1 LEU 344 HD23 0.02 -0.01 -0.26 -0.04 0.89 0.59 1sujA1 PRO 345 HA 0.03 0.17 0.59 -0.51 4.44 4.72 1sujA1 PRO 345 HB2 0.03 0.01 -0.00 -0.04 2.28 2.28 1sujA1 PRO 345 HB3 0.03 0.04 0.12 -0.04 2.02 2.17 1sujA1 PRO 345 HG2 0.02 0.05 0.09 -0.04 2.03 2.14 1sujA1 PRO 345 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1sujA1 PRO 345 HD2 0.02 0.10 0.21 -0.04 3.68 3.97 1sujA1 PRO 345 HD3 0.01 0.15 0.22 -0.04 3.65 3.99 1sujA1 LEU 346 H 0.07 0.53 0.19 -0.55 8.37 8.61 1sujA1 LEU 346 HA 0.01 0.17 0.72 -0.75 4.35 4.50 1sujA1 LEU 346 HB2 -0.05 0.05 -0.28 -0.04 1.64 1.32 1sujA1 LEU 346 HB3 0.06 -0.11 -0.33 -0.04 1.64 1.22 1sujA1 LEU 346 HG -0.10 -0.03 -0.58 -0.04 1.64 0.89 1sujA1 LEU 346 HD13 -0.31 0.00 -0.12 -0.04 0.93 0.46 1sujA1 LEU 346 HD23 -0.16 -0.01 -0.19 -0.04 0.89 0.49 1sujA1 THR 347 H 0.06 0.29 0.10 -0.55 8.28 8.17 1sujA1 THR 347 HA 0.06 0.10 0.90 -0.75 4.39 4.70 1sujA1 THR 347 HB -0.01 0.13 0.29 -0.04 4.32 4.69 1sujA1 THR 347 HG23 -0.02 -0.00 -0.12 -0.04 1.22 1.04 1sujA1 LEU 348 H 0.02 0.18 0.15 -0.55 8.37 8.18 1sujA1 LEU 348 HA -0.20 0.31 0.90 -0.75 4.35 4.60 1sujA1 LEU 348 HB2 -0.44 -0.03 -0.18 -0.04 1.64 0.95 1sujA1 LEU 348 HB3 -0.50 -0.01 0.08 -0.04 1.64 1.17 1sujA1 LEU 348 HG -0.56 0.01 -0.26 -0.04 1.64 0.79 1sujA1 LEU 348 HD13 -0.24 0.02 -0.34 -0.04 0.93 0.33 1sujA1 LEU 348 HD23 -0.47 -0.00 -0.13 -0.04 0.89 0.25 1sujA1 MET 349 H -0.24 0.79 0.38 -0.55 8.47 8.85 1sujA1 MET 349 HA 0.04 0.11 0.97 -0.75 4.52 4.88 1sujA1 MET 349 HB2 0.13 0.03 -0.04 -0.04 2.15 2.23 1sujA1 MET 349 HB3 0.16 0.09 0.09 -0.04 2.03 2.33 1sujA1 MET 349 HG2 -0.07 -0.12 -0.43 -0.04 2.63 1.97 1sujA1 MET 349 HG3 -0.06 -0.04 -0.17 -0.04 2.56 2.25 1sujA1 MET 349 HE3 -0.01 -0.00 -0.15 -0.04 2.10 1.90 1sujA1 HIS 350 H 0.33 0.77 0.40 -0.55 8.41 9.36 1sujA1 HIS 350 HA 0.30 0.03 0.59 -0.75 4.63 4.80 1sujA1 HIS 350 HB2 0.16 0.21 0.11 -0.04 3.26 3.70 1sujA1 HIS 350 HB3 0.11 -0.08 -0.16 -0.04 3.20 3.02 1sujA1 HIS 350 HD2 0.02 -0.04 -0.09 -0.04 6.97 6.82 1sujA1 HIS 350 HE1 -0.09 0.01 -0.01 -0.04 7.75 7.62 1sujA1 PRO 351 HA -0.44 0.03 0.36 -0.51 4.44 3.89 1sujA1 PRO 351 HB2 -0.13 -0.06 0.10 -0.04 2.28 2.14 1sujA1 PRO 351 HB3 -0.13 0.05 0.05 -0.04 2.02 1.95 1sujA1 PRO 351 HG2 -0.13 0.04 0.08 -0.04 2.03 1.97 1sujA1 PRO 351 HG3 -0.02 0.16 0.11 -0.04 2.03 2.25 1sujA1 PRO 351 HD2 -0.42 0.06 0.15 -0.04 3.68 3.43 1sujA1 PRO 351 HD3 -0.11 0.07 0.32 -0.04 3.65 3.89 1sujA1 LYS 352 H -0.12 0.00 -0.18 -0.55 8.42 7.56 1sujA1 LYS 352 HA -0.42 -0.02 0.22 -0.75 4.32 3.35 1sujA1 LYS 352 HB2 -0.79 0.32 0.57 -0.04 1.87 1.92 1sujA1 LYS 352 HB3 -0.42 -0.06 0.05 -0.04 1.79 1.32 1sujA1 LYS 352 HG2 -0.64 0.06 0.08 -0.04 1.46 0.92 1sujA1 LYS 352 HG3 -2.54 -0.09 0.02 -0.04 1.46 -1.20 1sujA1 LYS 352 HD2 -0.37 -0.03 0.01 -0.04 1.69 1.26 1sujA1 LYS 352 HD3 -0.28 0.10 -0.07 -0.04 1.68 1.38 1sujA1 LYS 352 HE2 -0.20 -0.10 -0.01 -0.04 2.99 2.64 1sujA1 LYS 352 HE3 -0.10 -0.07 -0.00 -0.04 2.99 2.78 1sujA1 PRO 353 HA -0.08 0.06 0.53 -0.51 4.44 4.44 1sujA1 PRO 353 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.25 1sujA1 PRO 353 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 1sujA1 PRO 353 HG2 -0.00 0.01 0.04 -0.04 2.03 2.03 1sujA1 PRO 353 HG3 -0.06 0.02 -0.00 -0.04 2.03 1.94 1sujA1 PRO 353 HD2 -0.18 0.11 0.13 -0.04 3.68 3.70 1sujA1 PRO 353 HD3 -0.27 0.07 0.09 -0.04 3.65 3.50 1sujA1 SER 354 H -0.05 0.14 0.19 -0.55 8.46 8.19 1sujA1 SER 354 HA -0.06 0.19 0.88 -0.75 4.49 4.74 1sujA1 SER 354 HB2 -0.04 -0.09 0.09 -0.04 3.95 3.87 1sujA1 SER 354 HB3 -0.06 0.07 -0.01 -0.04 3.93 3.88 1sujA1 ASP 355 H -0.03 0.10 0.05 -0.55 8.40 7.97 1sujA1 ASP 355 HA -0.01 0.15 0.33 -0.75 4.63 4.35 1sujA1 ASP 355 HB2 -0.02 0.01 0.10 -0.04 2.71 2.76 1sujA1 ASP 355 HB3 -0.01 0.03 0.07 -0.04 2.70 2.75 1sujA1 ASP 363 HA -0.02 -0.13 0.19 -0.75 4.63 3.92 1sujA1 ASP 363 HB2 -0.01 -0.02 -0.03 -0.04 2.71 2.60 1sujA1 ASP 363 HB3 -0.01 0.01 -0.08 -0.04 2.70 2.57 1sujA1 ILE 364 H -0.02 -0.00 0.05 -0.55 8.25 7.73 1sujA1 ILE 364 HA -0.02 0.51 0.65 -0.75 4.18 4.57 1sujA1 ILE 364 HB -0.02 -0.08 0.08 -0.04 1.89 1.84 1sujA1 ILE 364 HG12 -0.02 0.10 -0.09 -0.04 1.49 1.43 1sujA1 ILE 364 HG13 -0.02 -0.04 -0.04 -0.04 1.21 1.07 1sujA1 ILE 364 HG23 -0.01 -0.02 -0.31 -0.04 0.93 0.55 1sujA1 ILE 364 HD13 -0.03 -0.03 -0.21 -0.04 0.88 0.56 1sujA1 ILE 365 H -0.04 0.76 0.32 -0.55 8.25 8.74 1sujA1 ILE 365 HA -0.02 0.08 0.81 -0.75 4.18 4.30 1sujA1 ILE 365 HB -0.06 -0.04 0.14 -0.04 1.89 1.89 1sujA1 ILE 365 HG12 -0.02 -0.03 -0.12 -0.04 1.49 1.27 1sujA1 ILE 365 HG13 -0.03 0.26 -0.13 -0.04 1.21 1.27 1sujA1 ILE 365 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 1sujA1 ILE 365 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.74 1sujA1 ILE 366 H -0.01 0.18 0.11 -0.55 8.25 7.98 1sujA1 ILE 366 HA -0.02 0.14 0.64 -0.75 4.18 4.18 1sujA1 ILE 366 HB 0.04 -0.02 0.10 -0.04 1.89 1.97 1sujA1 ILE 366 HG12 0.14 -0.01 -0.15 -0.04 1.49 1.44 1sujA1 ILE 366 HG13 0.04 0.05 -0.14 -0.04 1.21 1.12 1sujA1 ILE 366 HG23 0.09 -0.02 -0.24 -0.04 0.93 0.73 1sujA1 ILE 366 HD13 0.12 -0.01 -0.08 -0.04 0.88 0.87 1sujA1 GLU 367 H -0.12 0.72 0.45 -0.55 8.60 9.10 1sujA1 GLU 367 HA -0.02 0.09 0.88 -0.75 4.29 4.49 1sujA1 GLU 367 HB2 -0.14 0.01 -0.09 -0.04 2.09 1.82 1sujA1 GLU 367 HB3 -0.25 0.05 0.03 -0.04 1.99 1.77 1sujA1 GLU 367 HG2 0.07 0.20 0.03 -0.04 2.34 2.60 1sujA1 GLU 367 HG3 0.00 -0.06 0.09 -0.04 2.34 2.33 1sujA1 GLU 368 H 0.04 0.11 0.17 -0.55 8.60 8.38 1sujA1 GLU 368 HA 0.08 0.12 0.66 -0.75 4.29 4.39 1sujA1 GLU 368 HB2 0.04 -0.00 0.16 -0.04 2.09 2.25 1sujA1 GLU 368 HB3 0.06 0.05 0.07 -0.04 1.99 2.12 1sujA1 GLU 368 HG2 0.04 -0.00 0.07 -0.04 2.34 2.41 1sujA1 GLU 368 HG3 0.08 -0.10 0.14 -0.04 2.34 2.42 1sujA1 PHE 369 H 0.24 0.50 0.32 -0.55 8.34 8.84 1sujA1 PHE 369 HA 0.15 0.08 0.34 -0.75 4.62 4.44 1sujA1 PHE 369 HB2 0.07 0.03 -0.12 -0.04 3.15 3.10 1sujA1 PHE 369 HB3 0.03 -0.05 0.03 -0.04 3.06 3.03 1sujA1 PHE 369 HD2 0.07 -0.02 -0.22 -0.04 7.28 7.07 1sujA1 PHE 369 HE2 0.03 0.10 -0.05 -0.04 7.38 7.41 1sujA1 PHE 369 HZ 0.05 0.08 -0.03 -0.04 7.32 7.38 1sujA1 ALA 370 H 0.17 0.02 -0.04 -0.55 8.40 8.01 1sujA1 ALA 370 HA 0.10 -0.06 0.36 -0.75 4.34 3.98 1sujA1 ALA 370 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 1sujA1 ARG 371 H -0.16 0.01 0.19 -0.55 8.46 7.94 1sujA1 ARG 371 HA -0.26 0.09 0.53 -0.75 4.34 3.94 1sujA1 ARG 371 HB2 -1.04 -0.06 0.09 -0.04 1.90 0.85 1sujA1 ARG 371 HB3 -0.53 -0.06 0.06 -0.04 1.80 1.23 1sujA1 ARG 371 HG2 -0.38 0.04 0.07 -0.04 1.67 1.36 1sujA1 ARG 371 HG3 -0.31 0.03 0.11 -0.04 1.67 1.47 1sujA1 ARG 371 HD2 -0.26 -0.07 0.02 -0.04 3.22 2.86 1sujA1 ARG 371 HD3 -0.21 -0.06 -0.02 -0.04 3.22 2.89 1sujA1 GLN 372 H -0.13 0.09 0.20 -0.55 8.47 8.08 1sujA1 GLN 372 HA -0.02 0.10 0.54 -0.75 4.36 4.22 1sujA1 GLN 372 HB2 -0.03 0.06 0.12 -0.04 2.15 2.25 1sujA1 GLN 372 HB3 -0.04 -0.08 0.08 -0.04 2.02 1.94 1sujA1 GLN 372 HG2 0.00 0.21 -0.14 -0.04 2.40 2.43 1sujA1 GLN 372 HG3 -0.00 -0.01 0.06 -0.04 2.39 2.40 1sujA1 GLN 372 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 1sujA1 GLN 372 HE22 0.00 0.04 0.01 -0.04 7.69 7.71 1sujA1 LYS 373 H 0.03 0.14 0.20 -0.55 8.42 8.24 1sujA1 LYS 373 HA 0.12 0.19 0.78 -0.75 4.32 4.65 1sujA1 LYS 373 HB2 0.04 -0.04 0.12 -0.04 1.87 1.95 1sujA1 LYS 373 HB3 0.05 0.11 0.10 -0.04 1.79 2.01 1sujA1 LYS 373 HG2 0.15 -0.00 -0.05 -0.04 1.46 1.52 1sujA1 LYS 373 HG3 0.08 -0.02 0.08 -0.04 1.46 1.56 1sujA1 LYS 373 HD2 0.04 -0.01 0.03 -0.04 1.69 1.70 1sujA1 LYS 373 HD3 0.03 0.00 0.01 -0.04 1.68 1.69 1sujA1 LYS 373 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.96 1sujA1 LYS 373 HE3 0.06 0.01 0.00 -0.04 2.99 3.02 1sujA1 LEU 374 H 0.04 0.20 0.03 -0.55 8.37 8.10 1sujA1 LEU 374 HA 0.01 0.19 0.56 -0.75 4.35 4.36 1sujA1 LEU 374 HB2 0.02 -0.04 0.01 -0.04 1.64 1.59 1sujA1 LEU 374 HB3 0.01 0.06 0.04 -0.04 1.64 1.72 1sujA1 LEU 374 HG 0.01 0.02 0.01 -0.04 1.64 1.64 1sujA1 LEU 374 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1sujA1 LEU 374 HD23 0.00 0.00 -0.01 -0.04 0.89 0.85