============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 15 0.840 12.691 32.822 57.083 -99.200 -91.000 PHE 19 1.000 11.010 37.984 54.998 -99.200 -91.000 TYR 20 0.840 10.961 39.346 43.927 -99.200 -91.000 PHE 24 1.000 12.890 43.095 54.995 -99.200 -91.000 PHE 28 1.000 24.398 52.606 59.698 -99.200 -91.000 PHE 42 1.000 23.556 49.033 57.803 -99.200 -91.000 TYR 51 0.840 23.394 42.365 44.435 -99.200 -91.000 HIS 60 0.900 21.479 59.588 58.183 -99.200 -91.000 PHE 79 1.000 21.351 72.636 79.520 -99.200 -91.000 HIS 83 0.900 16.951 65.675 78.570 -99.200 -91.000 HIS 113 0.900 31.023 47.777 48.383 -99.200 -91.000 HIS 136 0.900 9.766 65.757 77.943 -99.200 -91.000 TYR 141 0.840 13.737 76.615 65.718 -99.200 -91.000 HIS 154 0.900 4.783 53.915 47.967 -99.200 -91.000 TYR 161 0.840 17.189 55.433 41.261 -99.200 -91.000 HIS 175 0.900 13.508 77.261 61.895 -99.200 -91.000 TYR 177 0.840 9.931 72.668 63.864 -99.200 -91.000 HIS 253 0.900 12.609 41.153 62.599 -99.200 -91.000 HIS 261 0.900 27.991 39.839 57.338 -99.200 -91.000 PHE 268 1.000 17.808 36.433 53.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2btyA1 MET 1 HA 0.00 -0.02 0.24 -0.75 4.52 3.98 2btyA1 MET 1 HB2 0.00 -0.02 0.08 -0.04 2.15 2.18 2btyA1 MET 1 HB3 0.00 -0.04 -0.02 -0.04 2.03 1.93 2btyA1 MET 1 HG2 0.00 0.03 0.03 -0.04 2.63 2.65 2btyA1 MET 1 HG3 0.00 0.02 0.05 -0.04 2.56 2.58 2btyA1 MET 1 HE3 0.00 0.01 0.03 -0.04 2.10 2.09 2btyA1 ARG 2 H -0.00 0.17 0.09 -0.55 8.46 8.17 2btyA1 ARG 2 HA -0.00 0.04 0.36 -0.75 4.34 3.99 2btyA1 ARG 2 HB2 -0.00 -0.04 0.09 -0.04 1.90 1.91 2btyA1 ARG 2 HB3 -0.00 0.05 0.00 -0.04 1.80 1.81 2btyA1 ARG 2 HG2 -0.00 0.04 0.08 -0.04 1.67 1.74 2btyA1 ARG 2 HG3 -0.00 -0.02 0.13 -0.04 1.67 1.74 2btyA1 ARG 2 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.20 2btyA1 ARG 2 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 2btyA1 ILE 3 H 0.00 0.06 -0.27 -0.55 8.25 7.49 2btyA1 ILE 3 HA 0.00 0.02 0.36 -0.75 4.18 3.80 2btyA1 ILE 3 HB 0.00 0.05 0.02 -0.04 1.89 1.92 2btyA1 ILE 3 HG12 0.00 0.02 0.04 -0.04 1.49 1.50 2btyA1 ILE 3 HG13 0.00 -0.11 0.02 -0.04 1.21 1.08 2btyA1 ILE 3 HG23 0.00 0.01 0.01 -0.04 0.93 0.91 2btyA1 ILE 3 HD13 0.00 0.01 0.00 -0.04 0.88 0.86 2btyA1 ASP 4 H 0.00 0.81 -0.04 -0.55 8.40 8.62 2btyA1 ASP 4 HA 0.01 0.03 0.53 -0.75 4.63 4.45 2btyA1 ASP 4 HB2 0.00 0.05 0.10 -0.04 2.71 2.83 2btyA1 ASP 4 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 2btyA1 THR 5 H 0.00 0.22 -0.12 -0.55 8.28 7.84 2btyA1 THR 5 HA -0.00 0.02 0.32 -0.75 4.39 3.98 2btyA1 THR 5 HB -0.00 0.07 0.09 -0.04 4.32 4.43 2btyA1 THR 5 HG23 -0.01 0.00 -0.12 -0.04 1.22 1.05 2btyA1 VAL 6 H 0.00 0.54 -0.28 -0.55 8.24 7.95 2btyA1 VAL 6 HA -0.00 0.03 0.46 -0.75 4.13 3.87 2btyA1 VAL 6 HB 0.00 0.09 0.09 -0.04 2.12 2.26 2btyA1 VAL 6 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 2btyA1 VAL 6 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.90 2btyA1 ASN 7 H 0.01 0.43 -0.02 -0.55 8.53 8.41 2btyA1 ASN 7 HA 0.01 0.01 0.43 -0.75 4.76 4.45 2btyA1 ASN 7 HB2 0.01 0.09 0.24 -0.04 2.88 3.18 2btyA1 ASN 7 HB3 0.02 -0.05 0.06 -0.04 2.79 2.78 2btyA1 ASN 7 HD21 0.01 -0.06 0.04 -0.04 7.03 6.98 2btyA1 ASN 7 HD22 0.01 -0.03 0.04 -0.04 7.74 7.72 2btyA1 VAL 8 H 0.02 0.59 -0.12 -0.55 8.24 8.18 2btyA1 VAL 8 HA 0.04 0.05 0.42 -0.75 4.13 3.89 2btyA1 VAL 8 HB 0.01 0.06 0.04 -0.04 2.12 2.19 2btyA1 VAL 8 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.91 2btyA1 VAL 8 HG23 0.02 0.06 -0.01 -0.04 0.95 0.97 2btyA1 LEU 9 H 0.01 0.43 -0.17 -0.55 8.37 8.09 2btyA1 LEU 9 HA 0.02 0.03 0.64 -0.75 4.35 4.28 2btyA1 LEU 9 HB2 -0.00 0.13 0.22 -0.04 1.64 1.94 2btyA1 LEU 9 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.60 2btyA1 LEU 9 HG -0.00 0.09 0.11 -0.04 1.64 1.80 2btyA1 LEU 9 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2btyA1 LEU 9 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 2btyA1 LEU 10 H 0.01 0.61 0.02 -0.55 8.37 8.46 2btyA1 LEU 10 HA -0.01 0.02 0.44 -0.75 4.35 4.04 2btyA1 LEU 10 HB2 0.00 0.09 0.11 -0.04 1.64 1.80 2btyA1 LEU 10 HB3 -0.01 -0.04 0.09 -0.04 1.64 1.64 2btyA1 LEU 10 HG -0.00 0.17 0.09 -0.04 1.64 1.86 2btyA1 LEU 10 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 2btyA1 LEU 10 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 2btyA1 GLU 11 H 0.03 0.13 -0.71 -0.55 8.60 7.51 2btyA1 GLU 11 HA -0.02 0.13 0.76 -0.75 4.29 4.41 2btyA1 GLU 11 HB2 0.04 -0.04 0.04 -0.04 2.09 2.09 2btyA1 GLU 11 HB3 0.07 0.13 0.14 -0.04 1.99 2.29 2btyA1 GLU 11 HG2 0.19 0.14 -0.15 -0.04 2.34 2.48 2btyA1 GLU 11 HG3 0.10 -0.02 0.08 -0.04 2.34 2.45 2btyA1 ALA 12 H 0.08 0.17 0.02 -0.55 8.40 8.12 2btyA1 ALA 12 HA 0.40 0.16 0.73 -0.75 4.34 4.88 2btyA1 ALA 12 HB3 0.14 -0.00 0.16 -0.04 1.41 1.67 2btyA1 LEU 13 H 0.04 0.46 0.18 -0.55 8.37 8.50 2btyA1 LEU 13 HA 0.06 -0.01 0.35 -0.75 4.35 4.00 2btyA1 LEU 13 HB2 -0.01 0.12 0.09 -0.04 1.64 1.80 2btyA1 LEU 13 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.55 2btyA1 LEU 13 HG 0.00 0.12 0.17 -0.04 1.64 1.89 2btyA1 LEU 13 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.84 2btyA1 LEU 13 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.87 2btyA1 PRO 14 HA -0.09 0.02 0.45 -0.51 4.44 4.31 2btyA1 PRO 14 HB2 -0.40 0.10 -0.06 -0.04 2.28 1.89 2btyA1 PRO 14 HB3 -0.19 -0.03 0.05 -0.04 2.02 1.81 2btyA1 PRO 14 HG2 -0.12 0.17 0.04 -0.04 2.03 2.08 2btyA1 PRO 14 HG3 -0.08 -0.05 0.01 -0.04 2.03 1.86 2btyA1 PRO 14 HD2 -0.07 0.09 -0.76 -0.04 3.68 2.90 2btyA1 PRO 14 HD3 -0.03 0.08 -0.10 -0.04 3.65 3.55 2btyA1 TYR 15 H -0.04 0.52 -0.27 -0.55 8.29 7.95 2btyA1 TYR 15 HA -0.37 0.01 0.47 -0.75 4.56 3.92 2btyA1 TYR 15 HB2 0.15 0.13 0.13 -0.04 3.06 3.43 2btyA1 TYR 15 HB3 -0.17 -0.03 -0.02 -0.04 2.98 2.73 2btyA1 TYR 15 HD2 -0.20 -0.03 0.00 -0.04 7.15 6.89 2btyA1 TYR 15 HE2 0.01 -0.12 -0.22 -0.04 6.85 6.47 2btyA1 ILE 16 H 0.23 0.34 -0.18 -0.55 8.25 8.09 2btyA1 ILE 16 HA 0.39 0.05 0.36 -0.75 4.18 4.22 2btyA1 ILE 16 HB 0.11 0.11 0.14 -0.04 1.89 2.21 2btyA1 ILE 16 HG12 0.27 0.02 -0.01 -0.04 1.49 1.72 2btyA1 ILE 16 HG13 0.27 0.02 -0.09 -0.04 1.21 1.36 2btyA1 ILE 16 HG23 0.13 0.02 -0.08 -0.04 0.93 0.95 2btyA1 ILE 16 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 2btyA1 LYS 17 H 0.03 0.34 -0.31 -0.55 8.42 7.92 2btyA1 LYS 17 HA 0.04 0.04 0.45 -0.75 4.32 4.09 2btyA1 LYS 17 HB2 -0.02 -0.07 0.10 -0.04 1.87 1.84 2btyA1 LYS 17 HB3 -0.04 0.22 0.21 -0.04 1.79 2.13 2btyA1 LYS 17 HG2 -0.01 0.06 -0.42 -0.04 1.46 1.05 2btyA1 LYS 17 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.35 2btyA1 LYS 17 HD2 -0.03 -0.06 0.00 -0.04 1.69 1.56 2btyA1 LYS 17 HD3 -0.04 0.03 0.02 -0.04 1.68 1.64 2btyA1 LYS 17 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 2btyA1 LYS 17 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.92 2btyA1 GLU 18 H -0.10 0.35 -0.03 -0.55 8.60 8.27 2btyA1 GLU 18 HA 0.02 0.08 0.49 -0.75 4.29 4.13 2btyA1 GLU 18 HB2 -0.04 -0.06 0.11 -0.04 2.09 2.06 2btyA1 GLU 18 HB3 -0.15 0.02 0.14 -0.04 1.99 1.96 2btyA1 GLU 18 HG2 -0.89 0.05 0.01 -0.04 2.34 1.47 2btyA1 GLU 18 HG3 -0.41 0.03 -0.44 -0.04 2.34 1.49 2btyA1 PHE 19 H 0.03 0.41 -0.34 -0.55 8.34 7.90 2btyA1 PHE 19 HA 0.12 0.12 0.76 -0.75 4.62 4.88 2btyA1 PHE 19 HB2 0.11 0.13 -0.02 -0.04 3.15 3.33 2btyA1 PHE 19 HB3 -0.00 -0.13 0.00 -0.04 3.06 2.89 2btyA1 PHE 19 HD2 0.06 0.04 -0.17 -0.04 7.28 7.17 2btyA1 PHE 19 HE2 -0.13 0.07 -0.05 -0.04 7.38 7.22 2btyA1 PHE 19 HZ -0.06 -0.01 -0.06 -0.04 7.32 7.15 2btyA1 TYR 20 H 0.26 0.26 -0.32 -0.55 8.29 7.94 2btyA1 TYR 20 HA 0.07 0.06 0.32 -0.75 4.56 4.26 2btyA1 TYR 20 HB2 0.06 0.17 0.22 -0.04 3.06 3.46 2btyA1 TYR 20 HB3 0.05 -0.00 0.15 -0.04 2.98 3.13 2btyA1 TYR 20 HD2 0.03 0.12 0.00 -0.04 7.15 7.27 2btyA1 TYR 20 HE2 0.01 -0.05 -0.02 -0.04 6.85 6.76 2btyA1 GLY 21 H -0.64 0.81 0.37 -0.55 8.43 8.42 2btyA1 GLY 21 HA2 -0.36 0.00 0.45 -0.51 4.01 3.59 2btyA1 GLY 21 HA3 -0.19 -0.02 0.50 -0.51 4.01 3.78 2btyA1 LYS 22 H -0.04 0.51 -0.46 -0.55 8.42 7.87 2btyA1 LYS 22 HA 0.03 0.07 0.61 -0.75 4.32 4.27 2btyA1 LYS 22 HB2 0.07 0.10 0.08 -0.04 1.87 2.08 2btyA1 LYS 22 HB3 0.16 -0.16 0.13 -0.04 1.79 1.89 2btyA1 LYS 22 HG2 0.15 0.20 -0.21 -0.04 1.46 1.56 2btyA1 LYS 22 HG3 0.31 0.02 0.08 -0.04 1.46 1.83 2btyA1 LYS 22 HD2 0.14 -0.08 0.08 -0.04 1.69 1.79 2btyA1 LYS 22 HD3 0.09 -0.01 -0.01 -0.04 1.68 1.71 2btyA1 LYS 22 HE2 0.10 -0.08 0.02 -0.04 2.99 2.98 2btyA1 LYS 22 HE3 0.11 0.05 -0.03 -0.04 2.99 3.08 2btyA1 THR 23 H 0.07 0.09 0.26 -0.55 8.28 8.16 2btyA1 THR 23 HA -0.05 0.32 1.06 -0.75 4.39 4.97 2btyA1 THR 23 HB 0.05 -0.08 0.18 -0.04 4.32 4.43 2btyA1 THR 23 HG23 0.02 0.02 -0.16 -0.04 1.22 1.05 2btyA1 PHE 24 H 0.06 0.53 0.02 -0.55 8.34 8.39 2btyA1 PHE 24 HA -0.08 0.20 1.03 -0.75 4.62 5.02 2btyA1 PHE 24 HB2 -0.09 -0.02 -0.02 -0.04 3.15 2.98 2btyA1 PHE 24 HB3 -0.09 -0.06 -0.19 -0.04 3.06 2.67 2btyA1 PHE 24 HD2 -0.16 0.05 -0.51 -0.04 7.28 6.62 2btyA1 PHE 24 HE2 -0.41 0.02 -0.16 -0.04 7.38 6.79 2btyA1 PHE 24 HZ -1.42 0.07 -0.13 -0.04 7.32 5.80 2btyA1 VAL 25 H 0.05 0.62 0.26 -0.55 8.24 8.62 2btyA1 VAL 25 HA 0.05 0.19 0.85 -0.75 4.13 4.47 2btyA1 VAL 25 HB 0.01 -0.04 0.26 -0.04 2.12 2.31 2btyA1 VAL 25 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 2btyA1 VAL 25 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 2btyA1 ILE 26 H 0.07 0.97 0.45 -0.55 8.25 9.19 2btyA1 ILE 26 HA 0.07 0.16 1.16 -0.75 4.18 4.82 2btyA1 ILE 26 HB 0.14 0.00 0.09 -0.04 1.89 2.08 2btyA1 ILE 26 HG12 0.11 -0.05 -0.14 -0.04 1.49 1.37 2btyA1 ILE 26 HG13 0.08 -0.00 -0.37 -0.04 1.21 0.87 2btyA1 ILE 26 HG23 0.26 -0.04 -0.26 -0.04 0.93 0.85 2btyA1 ILE 26 HD13 0.09 0.06 -0.10 -0.04 0.88 0.89 2btyA1 LYS 27 H 0.07 0.80 0.38 -0.55 8.42 9.11 2btyA1 LYS 27 HA 0.10 0.33 0.96 -0.75 4.32 4.95 2btyA1 LYS 27 HB2 0.03 0.02 -0.00 -0.04 1.87 1.87 2btyA1 LYS 27 HB3 0.03 0.06 0.19 -0.04 1.79 2.03 2btyA1 LYS 27 HG2 0.00 -0.10 -0.12 -0.04 1.46 1.20 2btyA1 LYS 27 HG3 0.02 -0.13 -0.09 -0.04 1.46 1.21 2btyA1 LYS 27 HD2 0.05 0.26 -0.39 -0.04 1.69 1.57 2btyA1 LYS 27 HD3 0.01 -0.04 -0.29 -0.04 1.68 1.32 2btyA1 LYS 27 HE2 -0.04 -0.06 -0.30 -0.04 2.99 2.56 2btyA1 LYS 27 HE3 -0.04 0.07 -0.30 -0.04 2.99 2.68 2btyA1 PHE 28 H 0.23 0.80 0.36 -0.55 8.34 9.17 2btyA1 PHE 28 HA -0.17 -0.01 0.68 -0.75 4.62 4.37 2btyA1 PHE 28 HB2 0.07 0.07 -0.03 -0.04 3.15 3.22 2btyA1 PHE 28 HB3 0.06 -0.04 0.15 -0.04 3.06 3.18 2btyA1 PHE 28 HD2 -0.43 -0.04 -0.05 -0.04 7.28 6.73 2btyA1 PHE 28 HE2 -0.48 0.01 -0.17 -0.04 7.38 6.70 2btyA1 PHE 28 HZ -0.15 0.11 -0.16 -0.04 7.32 7.08 2btyA1 GLY 29 H -0.16 0.15 0.14 -0.55 8.43 8.01 2btyA1 GLY 29 HA2 -0.14 0.07 0.51 -0.51 4.01 3.94 2btyA1 GLY 29 HA3 -0.15 0.04 0.41 -0.51 4.01 3.81 2btyA1 GLY 30 H -0.15 0.08 0.13 -0.55 8.43 7.94 2btyA1 GLY 30 HA2 -0.21 0.28 0.63 -0.51 4.01 4.20 2btyA1 GLY 30 HA3 -0.13 0.04 0.29 -0.51 4.01 3.70 2btyA1 SER 31 H -0.13 0.05 -0.00 -0.55 8.46 7.84 2btyA1 SER 31 HA -0.09 0.15 0.45 -0.75 4.49 4.25 2btyA1 SER 31 HB2 -0.06 -0.01 0.07 -0.04 3.95 3.90 2btyA1 SER 31 HB3 -0.07 -0.01 0.00 -0.04 3.93 3.81 2btyA1 ALA 32 H -0.16 0.05 -0.20 -0.55 8.40 7.54 2btyA1 ALA 32 HA -0.04 0.12 0.23 -0.75 4.34 3.89 2btyA1 ALA 32 HB3 -0.09 0.02 0.01 -0.04 1.41 1.30 2btyA1 MET 33 H -0.33 0.00 -1.14 -0.55 8.47 6.45 2btyA1 MET 33 HA -0.03 0.16 0.65 -0.75 4.52 4.55 2btyA1 MET 33 HB2 -1.15 -0.00 -0.11 -0.04 2.15 0.85 2btyA1 MET 33 HB3 -0.39 0.05 -0.00 -0.04 2.03 1.65 2btyA1 MET 33 HG2 -0.10 -0.00 0.05 -0.04 2.63 2.54 2btyA1 MET 33 HG3 -0.03 0.00 0.03 -0.04 2.56 2.52 2btyA1 MET 33 HE3 -0.06 0.01 -0.04 -0.04 2.10 1.97 2btyA1 LYS 34 H -0.11 0.46 -0.09 -0.55 8.42 8.12 2btyA1 LYS 34 HA -0.05 0.14 0.74 -0.75 4.32 4.40 2btyA1 LYS 34 HB2 -0.08 0.18 0.21 -0.04 1.87 2.14 2btyA1 LYS 34 HB3 -0.05 -0.06 0.14 -0.04 1.79 1.78 2btyA1 LYS 34 HG2 -0.04 -0.07 0.01 -0.04 1.46 1.32 2btyA1 LYS 34 HG3 -0.03 -0.01 0.00 -0.04 1.46 1.38 2btyA1 LYS 34 HD2 -0.04 0.08 0.07 -0.04 1.69 1.76 2btyA1 LYS 34 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 2btyA1 LYS 34 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.90 2btyA1 LYS 34 HE3 -0.03 0.02 0.03 -0.04 2.99 2.98 2btyA1 GLN 35 H -0.03 0.28 0.10 -0.55 8.47 8.27 2btyA1 GLN 35 HA -0.01 0.20 0.85 -0.75 4.36 4.65 2btyA1 GLN 35 HB2 -0.01 -0.05 0.18 -0.04 2.15 2.23 2btyA1 GLN 35 HB3 -0.00 -0.06 0.08 -0.04 2.02 1.99 2btyA1 GLN 35 HG2 -0.01 0.05 0.04 -0.04 2.40 2.44 2btyA1 GLN 35 HG3 -0.01 0.07 -0.01 -0.04 2.39 2.40 2btyA1 GLN 35 HE21 -0.03 -0.10 -0.02 -0.04 6.97 6.78 2btyA1 GLN 35 HE22 -0.01 0.04 0.04 -0.04 7.69 7.72 2btyA1 GLU 36 H 0.01 0.26 0.17 -0.55 8.60 8.49 2btyA1 GLU 36 HA 0.03 0.14 0.27 -0.75 4.29 3.97 2btyA1 GLU 36 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 2btyA1 GLU 36 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 2btyA1 GLU 36 HG2 0.01 0.02 0.10 -0.04 2.34 2.44 2btyA1 GLU 36 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 2btyA1 ASN 37 H 0.01 0.04 -0.41 -0.55 8.53 7.62 2btyA1 ASN 37 HA 0.01 0.17 0.59 -0.75 4.76 4.77 2btyA1 ASN 37 HB2 0.00 -0.00 0.03 -0.04 2.88 2.87 2btyA1 ASN 37 HB3 0.00 0.06 0.05 -0.04 2.79 2.86 2btyA1 ASN 37 HD21 0.01 0.06 0.00 -0.04 7.03 7.06 2btyA1 ASN 37 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 2btyA1 ALA 38 H 0.01 0.25 -0.09 -0.55 8.40 8.01 2btyA1 ALA 38 HA -0.02 0.05 0.54 -0.75 4.34 4.15 2btyA1 ALA 38 HB3 0.00 0.08 0.05 -0.04 1.41 1.50 2btyA1 LYS 39 H 0.04 0.53 -0.07 -0.55 8.42 8.37 2btyA1 LYS 39 HA 0.19 0.12 0.45 -0.75 4.32 4.33 2btyA1 LYS 39 HB2 0.10 0.10 -0.06 -0.04 1.87 1.97 2btyA1 LYS 39 HB3 0.07 -0.01 -0.02 -0.04 1.79 1.79 2btyA1 LYS 39 HG2 0.13 -0.04 -0.20 -0.04 1.46 1.31 2btyA1 LYS 39 HG3 0.26 -0.02 0.04 -0.04 1.46 1.70 2btyA1 LYS 39 HD2 0.07 -0.03 -0.11 -0.04 1.69 1.58 2btyA1 LYS 39 HD3 0.10 -0.01 -0.06 -0.04 1.68 1.67 2btyA1 LYS 39 HE2 0.18 -0.08 0.00 -0.04 2.99 3.06 2btyA1 LYS 39 HE3 0.07 0.09 -0.12 -0.04 2.99 2.98 2btyA1 LYS 40 H 0.03 0.34 -0.31 -0.55 8.42 7.92 2btyA1 LYS 40 HA 0.02 0.09 0.52 -0.75 4.32 4.19 2btyA1 LYS 40 HB2 -0.00 0.02 0.17 -0.04 1.87 2.02 2btyA1 LYS 40 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 2btyA1 LYS 40 HG2 0.03 -0.01 0.05 -0.04 1.46 1.48 2btyA1 LYS 40 HG3 0.03 0.19 0.11 -0.04 1.46 1.74 2btyA1 LYS 40 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 2btyA1 LYS 40 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.65 2btyA1 LYS 40 HE2 0.04 0.02 -0.00 -0.04 2.99 3.01 2btyA1 LYS 40 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 2btyA1 ALA 41 H -0.06 0.29 -0.34 -0.55 8.40 7.75 2btyA1 ALA 41 HA -0.19 0.12 0.49 -0.75 4.34 4.00 2btyA1 ALA 41 HB3 -0.65 0.02 0.16 -0.04 1.41 0.90 2btyA1 PHE 42 H 0.11 0.31 -0.47 -0.55 8.34 7.75 2btyA1 PHE 42 HA -0.06 -0.03 0.48 -0.75 4.62 4.25 2btyA1 PHE 42 HB2 0.03 0.05 0.08 -0.04 3.15 3.27 2btyA1 PHE 42 HB3 -0.04 0.18 0.15 -0.04 3.06 3.31 2btyA1 PHE 42 HD2 -0.24 0.00 -0.08 -0.04 7.28 6.93 2btyA1 PHE 42 HE2 -0.55 0.01 -0.12 -0.04 7.38 6.68 2btyA1 PHE 42 HZ -0.28 0.03 -0.14 -0.04 7.32 6.89 2btyA1 ILE 43 H 0.01 0.46 -0.08 -0.55 8.25 8.10 2btyA1 ILE 43 HA -0.32 0.04 0.42 -0.75 4.18 3.56 2btyA1 ILE 43 HB -0.07 0.10 0.15 -0.04 1.89 2.03 2btyA1 ILE 43 HG12 0.04 0.01 -0.03 -0.04 1.49 1.47 2btyA1 ILE 43 HG13 -0.04 -0.03 -0.02 -0.04 1.21 1.07 2btyA1 ILE 43 HG23 -0.06 0.02 -0.21 -0.04 0.93 0.63 2btyA1 ILE 43 HD13 0.14 0.11 0.04 -0.04 0.88 1.12 2btyA1 GLN 44 H -0.13 0.38 -0.27 -0.55 8.47 7.91 2btyA1 GLN 44 HA -0.18 0.08 0.33 -0.75 4.36 3.83 2btyA1 GLN 44 HB2 -0.08 0.18 0.16 -0.04 2.15 2.37 2btyA1 GLN 44 HB3 0.04 0.07 0.06 -0.04 2.02 2.15 2btyA1 GLN 44 HG2 0.05 -0.02 -0.06 -0.04 2.40 2.33 2btyA1 GLN 44 HG3 -0.07 0.02 0.05 -0.04 2.39 2.35 2btyA1 GLN 44 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2btyA1 GLN 44 HE22 -0.04 0.03 -0.00 -0.04 7.69 7.64 2btyA1 ASP 45 H -0.13 0.24 -0.54 -0.55 8.40 7.42 2btyA1 ASP 45 HA -0.01 0.06 0.43 -0.75 4.63 4.36 2btyA1 ASP 45 HB2 -0.13 0.12 0.13 -0.04 2.71 2.79 2btyA1 ASP 45 HB3 -0.00 -0.04 -0.09 -0.04 2.70 2.53 2btyA1 ILE 46 H -0.38 0.48 -0.09 -0.55 8.25 7.71 2btyA1 ILE 46 HA -0.21 0.03 0.43 -0.75 4.18 3.68 2btyA1 ILE 46 HB -0.34 0.09 0.13 -0.04 1.89 1.73 2btyA1 ILE 46 HG12 -1.04 0.27 0.07 -0.04 1.49 0.75 2btyA1 ILE 46 HG13 -0.72 -0.06 -0.05 -0.04 1.21 0.34 2btyA1 ILE 46 HG23 -0.18 0.01 -0.13 -0.04 0.93 0.59 2btyA1 ILE 46 HD13 -0.37 -0.03 -0.10 -0.04 0.88 0.34 2btyA1 ILE 47 H -0.23 0.49 -0.17 -0.55 8.25 7.78 2btyA1 ILE 47 HA -0.30 0.09 0.35 -0.75 4.18 3.56 2btyA1 ILE 47 HB -0.26 0.09 0.11 -0.04 1.89 1.79 2btyA1 ILE 47 HG12 -0.18 0.15 0.03 -0.04 1.49 1.45 2btyA1 ILE 47 HG13 -0.12 -0.03 -0.03 -0.04 1.21 0.99 2btyA1 ILE 47 HG23 -0.63 0.01 -0.09 -0.04 0.93 0.18 2btyA1 ILE 47 HD13 -0.11 0.02 -0.17 -0.04 0.88 0.59 2btyA1 LEU 48 H -0.18 0.37 -0.22 -0.55 8.37 7.80 2btyA1 LEU 48 HA -0.15 0.04 0.41 -0.75 4.35 3.89 2btyA1 LEU 48 HB2 -0.04 0.02 0.10 -0.04 1.64 1.69 2btyA1 LEU 48 HB3 -0.06 -0.02 -0.02 -0.04 1.64 1.50 2btyA1 LEU 48 HG -0.10 0.16 0.06 -0.04 1.64 1.73 2btyA1 LEU 48 HD13 -0.05 -0.04 -0.06 -0.04 0.93 0.75 2btyA1 LEU 48 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2btyA1 LEU 49 H -0.08 0.41 -0.35 -0.55 8.37 7.81 2btyA1 LEU 49 HA 0.09 0.01 0.37 -0.75 4.35 4.06 2btyA1 LEU 49 HB2 -0.09 0.17 0.15 -0.04 1.64 1.83 2btyA1 LEU 49 HB3 -0.14 -0.03 -0.07 -0.04 1.64 1.36 2btyA1 LEU 49 HG 0.02 0.27 0.01 -0.04 1.64 1.90 2btyA1 LEU 49 HD13 0.03 -0.05 -0.12 -0.04 0.93 0.75 2btyA1 LEU 49 HD23 0.15 -0.02 -0.12 -0.04 0.89 0.86 2btyA1 LYS 50 H -0.12 0.46 -0.14 -0.55 8.42 8.06 2btyA1 LYS 50 HA -0.05 0.28 0.50 -0.75 4.32 4.29 2btyA1 LYS 50 HB2 -0.11 -0.00 0.15 -0.04 1.87 1.87 2btyA1 LYS 50 HB3 -0.16 0.10 0.19 -0.04 1.79 1.88 2btyA1 LYS 50 HG2 0.06 -0.05 -0.06 -0.04 1.46 1.37 2btyA1 LYS 50 HG3 -0.03 0.04 0.05 -0.04 1.46 1.48 2btyA1 LYS 50 HD2 -0.05 -0.08 0.02 -0.04 1.69 1.55 2btyA1 LYS 50 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2btyA1 LYS 50 HE2 0.04 0.07 -0.02 -0.04 2.99 3.03 2btyA1 LYS 50 HE3 0.03 -0.08 -0.01 -0.04 2.99 2.89 2btyA1 TYR 51 H -0.06 0.52 -0.09 -0.55 8.29 8.11 2btyA1 TYR 51 HA -0.00 0.04 0.37 -0.75 4.56 4.21 2btyA1 TYR 51 HB2 -0.02 0.03 0.10 -0.04 3.06 3.13 2btyA1 TYR 51 HB3 -0.01 -0.08 0.07 -0.04 2.98 2.92 2btyA1 TYR 51 HD2 -0.02 -0.03 -0.08 -0.04 7.15 6.98 2btyA1 TYR 51 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.79 2btyA1 THR 52 H 0.10 0.36 -0.60 -0.55 8.28 7.59 2btyA1 THR 52 HA 0.12 0.09 0.79 -0.75 4.39 4.65 2btyA1 THR 52 HB 0.21 -0.06 0.12 -0.04 4.32 4.55 2btyA1 THR 52 HG23 -0.04 0.01 -0.05 -0.04 1.22 1.10 2btyA1 GLY 53 H 0.08 0.52 -0.22 -0.55 8.43 8.26 2btyA1 GLY 53 HA2 -0.06 0.04 0.33 -0.51 4.01 3.81 2btyA1 GLY 53 HA3 0.00 0.05 0.75 -0.51 4.01 4.29 2btyA1 ILE 54 H -0.07 0.49 0.07 -0.55 8.25 8.20 2btyA1 ILE 54 HA -0.27 0.20 0.69 -0.75 4.18 4.05 2btyA1 ILE 54 HB -0.27 -0.03 -0.04 -0.04 1.89 1.51 2btyA1 ILE 54 HG12 -0.27 0.20 -0.16 -0.04 1.49 1.23 2btyA1 ILE 54 HG13 -0.02 0.00 -0.32 -0.04 1.21 0.83 2btyA1 ILE 54 HG23 -1.20 -0.03 -0.26 -0.04 0.93 -0.60 2btyA1 ILE 54 HD13 -0.17 -0.04 -0.12 -0.04 0.88 0.51 2btyA1 LYS 55 H -0.24 0.87 0.24 -0.55 8.42 8.73 2btyA1 LYS 55 HA -0.10 0.22 0.83 -0.75 4.32 4.51 2btyA1 LYS 55 HB2 -0.07 -0.08 0.13 -0.04 1.87 1.80 2btyA1 LYS 55 HB3 -0.05 -0.03 0.05 -0.04 1.79 1.72 2btyA1 LYS 55 HG2 -0.14 0.05 -0.18 -0.04 1.46 1.14 2btyA1 LYS 55 HG3 -0.06 -0.03 -0.08 -0.04 1.46 1.24 2btyA1 LYS 55 HD2 -0.05 0.04 0.03 -0.04 1.69 1.66 2btyA1 LYS 55 HD3 -0.09 0.05 -0.17 -0.04 1.68 1.43 2btyA1 LYS 55 HE2 -0.07 -0.06 -0.01 -0.04 2.99 2.82 2btyA1 LYS 55 HE3 -0.06 0.03 0.04 -0.04 2.99 2.96 2btyA1 PRO 56 HA -0.00 0.12 0.64 -0.51 4.44 4.69 2btyA1 PRO 56 HB2 -0.05 -0.08 -0.06 -0.04 2.28 2.06 2btyA1 PRO 56 HB3 -0.07 -0.04 0.02 -0.04 2.02 1.89 2btyA1 PRO 56 HG2 -0.06 0.01 0.05 -0.04 2.03 1.99 2btyA1 PRO 56 HG3 -0.10 0.06 0.02 -0.04 2.03 1.97 2btyA1 PRO 56 HD2 -0.09 0.21 0.23 -0.04 3.68 4.00 2btyA1 PRO 56 HD3 -0.14 0.16 -0.28 -0.04 3.65 3.34 2btyA1 ILE 57 H 0.04 0.61 0.41 -0.55 8.25 8.76 2btyA1 ILE 57 HA 0.01 0.24 0.85 -0.75 4.18 4.53 2btyA1 ILE 57 HB 0.02 -0.09 0.08 -0.04 1.89 1.86 2btyA1 ILE 57 HG12 -0.00 0.30 -0.16 -0.04 1.49 1.59 2btyA1 ILE 57 HG13 -0.00 0.04 -0.22 -0.04 1.21 0.99 2btyA1 ILE 57 HG23 0.01 -0.03 -0.17 -0.04 0.93 0.70 2btyA1 ILE 57 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.73 2btyA1 ILE 58 H 0.04 0.72 0.29 -0.55 8.25 8.75 2btyA1 ILE 58 HA 0.09 0.29 1.23 -0.75 4.18 5.04 2btyA1 ILE 58 HB 0.08 0.01 0.16 -0.04 1.89 2.09 2btyA1 ILE 58 HG12 0.06 -0.01 -0.11 -0.04 1.49 1.40 2btyA1 ILE 58 HG13 0.01 0.02 -0.26 -0.04 1.21 0.94 2btyA1 ILE 58 HG23 0.18 -0.03 -0.17 -0.04 0.93 0.87 2btyA1 ILE 58 HD13 -0.07 -0.00 -0.11 -0.04 0.88 0.65 2btyA1 VAL 59 H 0.12 0.71 0.40 -0.55 8.24 8.91 2btyA1 VAL 59 HA 0.02 0.25 0.93 -0.75 4.13 4.58 2btyA1 VAL 59 HB 0.03 -0.04 0.08 -0.04 2.12 2.16 2btyA1 VAL 59 HG13 -0.04 -0.02 -0.12 -0.04 0.97 0.75 2btyA1 VAL 59 HG23 0.01 0.00 -0.26 -0.04 0.95 0.66 2btyA1 HIS 60 H -0.23 0.48 0.28 -0.55 8.41 8.39 2btyA1 HIS 60 HA 0.12 0.22 1.09 -0.75 4.63 5.30 2btyA1 HIS 60 HB2 0.13 0.01 0.12 -0.04 3.26 3.48 2btyA1 HIS 60 HB3 0.26 -0.03 -0.01 -0.04 3.20 3.37 2btyA1 HIS 60 HD2 0.08 -0.01 -0.17 -0.04 6.97 6.82 2btyA1 HIS 60 HE1 0.03 -0.05 0.04 -0.04 7.75 7.73 2btyA1 GLY 61 H 0.06 0.35 0.21 -0.55 8.43 8.51 2btyA1 GLY 61 HA2 -0.03 0.12 0.82 -0.51 4.01 4.41 2btyA1 GLY 61 HA3 -0.02 -0.12 0.40 -0.51 4.01 3.77 2btyA1 GLY 62 H -0.01 0.01 0.03 -0.55 8.43 7.91 2btyA1 GLY 62 HA2 0.04 0.24 0.71 -0.51 4.01 4.49 2btyA1 GLY 62 HA3 0.02 -0.01 0.34 -0.51 4.01 3.85 2btyA1 GLY 63 H -0.02 0.14 0.15 -0.55 8.43 8.16 2btyA1 GLY 63 HA2 -0.03 0.04 0.36 -0.51 4.01 3.87 2btyA1 GLY 63 HA3 -0.04 0.22 0.64 -0.51 4.01 4.32 2btyA1 PRO 64 HA -0.02 0.04 0.45 -0.51 4.44 4.40 2btyA1 PRO 64 HB2 -0.03 0.07 0.09 -0.04 2.28 2.37 2btyA1 PRO 64 HB3 -0.02 0.08 0.08 -0.04 2.02 2.11 2btyA1 PRO 64 HG2 -0.04 0.11 0.10 -0.04 2.03 2.17 2btyA1 PRO 64 HG3 -0.03 0.03 0.10 -0.04 2.03 2.09 2btyA1 PRO 64 HD2 -0.04 0.34 0.34 -0.04 3.68 4.27 2btyA1 PRO 64 HD3 -0.04 0.03 0.26 -0.04 3.65 3.86 2btyA1 ALA 65 H -0.02 0.24 -0.20 -0.55 8.40 7.87 2btyA1 ALA 65 HA -0.01 0.11 0.35 -0.75 4.34 4.03 2btyA1 ALA 65 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 2btyA1 ILE 66 H -0.01 0.08 -0.42 -0.55 8.25 7.35 2btyA1 ILE 66 HA -0.00 0.11 0.37 -0.75 4.18 3.90 2btyA1 ILE 66 HB -0.01 0.07 0.11 -0.04 1.89 2.02 2btyA1 ILE 66 HG12 0.01 0.07 -0.01 -0.04 1.49 1.51 2btyA1 ILE 66 HG13 -0.00 -0.09 -0.05 -0.04 1.21 1.03 2btyA1 ILE 66 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 2btyA1 ILE 66 HD13 -0.00 -0.02 0.05 -0.04 0.88 0.86 2btyA1 SER 67 H -0.02 0.38 0.00 -0.55 8.46 8.28 2btyA1 SER 67 HA -0.02 0.02 0.40 -0.75 4.49 4.14 2btyA1 SER 67 HB2 -0.02 0.07 0.14 -0.04 3.95 4.11 2btyA1 SER 67 HB3 -0.01 0.02 0.01 -0.04 3.93 3.90 2btyA1 GLN 68 H -0.01 0.62 -0.15 -0.55 8.47 8.38 2btyA1 GLN 68 HA -0.01 -0.01 0.37 -0.75 4.36 3.96 2btyA1 GLN 68 HB2 -0.01 0.04 0.10 -0.04 2.15 2.24 2btyA1 GLN 68 HB3 -0.01 0.11 0.05 -0.04 2.02 2.13 2btyA1 GLN 68 HG2 -0.01 0.02 -0.02 -0.04 2.40 2.35 2btyA1 GLN 68 HG3 -0.00 -0.02 -0.03 -0.04 2.39 2.30 2btyA1 GLN 68 HE21 -0.00 0.01 0.01 -0.04 6.97 6.94 2btyA1 GLN 68 HE22 -0.00 -0.03 0.05 -0.04 7.69 7.67 2btyA1 MET 69 H -0.01 0.39 -0.30 -0.55 8.47 8.01 2btyA1 MET 69 HA -0.00 0.04 0.41 -0.75 4.52 4.21 2btyA1 MET 69 HB2 -0.00 0.06 0.14 -0.04 2.15 2.30 2btyA1 MET 69 HB3 -0.01 0.11 0.14 -0.04 2.03 2.23 2btyA1 MET 69 HG2 -0.00 -0.02 -0.01 -0.04 2.63 2.56 2btyA1 MET 69 HG3 -0.00 -0.03 -0.11 -0.04 2.56 2.38 2btyA1 MET 69 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.03 2btyA1 MET 70 H -0.01 0.42 -0.16 -0.55 8.47 8.17 2btyA1 MET 70 HA -0.01 -0.04 0.37 -0.75 4.52 4.09 2btyA1 MET 70 HB2 -0.01 0.25 0.29 -0.04 2.15 2.63 2btyA1 MET 70 HB3 -0.01 0.04 0.04 -0.04 2.03 2.05 2btyA1 MET 70 HG2 -0.01 0.27 -0.01 -0.04 2.63 2.83 2btyA1 MET 70 HG3 -0.02 -0.12 -0.02 -0.04 2.56 2.36 2btyA1 MET 70 HE3 -0.03 0.01 -0.10 -0.04 2.10 1.94 2btyA1 LYS 71 H -0.01 0.55 0.01 -0.55 8.42 8.42 2btyA1 LYS 71 HA -0.00 0.04 0.49 -0.75 4.32 4.09 2btyA1 LYS 71 HB2 -0.00 0.06 0.15 -0.04 1.87 2.04 2btyA1 LYS 71 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.77 2btyA1 LYS 71 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 2btyA1 LYS 71 HG3 -0.00 0.09 0.05 -0.04 1.46 1.55 2btyA1 LYS 71 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 2btyA1 LYS 71 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 2btyA1 LYS 71 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2btyA1 LYS 71 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.86 2btyA1 ASP 72 H -0.00 0.71 -0.05 -0.55 8.40 8.50 2btyA1 ASP 72 HA -0.00 0.02 0.43 -0.75 4.63 4.32 2btyA1 ASP 72 HB2 -0.00 0.05 0.09 -0.04 2.71 2.80 2btyA1 ASP 72 HB3 -0.00 -0.05 0.14 -0.04 2.70 2.74 2btyA1 LEU 73 H -0.00 0.24 -0.82 -0.55 8.37 7.24 2btyA1 LEU 73 HA -0.00 0.19 0.97 -0.75 4.35 4.76 2btyA1 LEU 73 HB2 -0.00 0.36 0.06 -0.04 1.64 2.02 2btyA1 LEU 73 HB3 -0.00 -0.12 0.04 -0.04 1.64 1.51 2btyA1 LEU 73 HG -0.00 -0.07 0.05 -0.04 1.64 1.58 2btyA1 LEU 73 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 2btyA1 LEU 73 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.77 2btyA1 GLY 74 H -0.00 0.35 -0.04 -0.55 8.43 8.20 2btyA1 GLY 74 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 2btyA1 GLY 74 HA3 0.00 0.04 0.42 -0.51 4.01 3.96 2btyA1 ILE 75 H -0.00 0.33 -0.18 -0.55 8.25 7.85 2btyA1 ILE 75 HA -0.00 0.08 0.65 -0.75 4.18 4.15 2btyA1 ILE 75 HB -0.01 -0.02 0.08 -0.04 1.89 1.91 2btyA1 ILE 75 HG12 -0.00 0.12 -0.16 -0.04 1.49 1.42 2btyA1 ILE 75 HG13 -0.00 -0.07 -0.08 -0.04 1.21 1.01 2btyA1 ILE 75 HG23 -0.01 -0.04 -0.22 -0.04 0.93 0.62 2btyA1 ILE 75 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.77 2btyA1 GLU 76 H 0.00 0.15 0.16 -0.55 8.60 8.37 2btyA1 GLU 76 HA 0.01 0.17 0.79 -0.75 4.29 4.51 2btyA1 GLU 76 HB2 0.02 -0.02 0.13 -0.04 2.09 2.17 2btyA1 GLU 76 HB3 0.03 0.02 0.05 -0.04 1.99 2.04 2btyA1 GLU 76 HG2 0.01 0.10 0.02 -0.04 2.34 2.43 2btyA1 GLU 76 HG3 0.01 -0.02 0.01 -0.04 2.34 2.31 2btyA1 PRO 77 HA -0.10 0.00 0.40 -0.51 4.44 4.23 2btyA1 PRO 77 HB2 0.06 0.02 0.01 -0.04 2.28 2.33 2btyA1 PRO 77 HB3 -0.22 -0.06 0.12 -0.04 2.02 1.82 2btyA1 PRO 77 HG2 0.02 0.03 0.07 -0.04 2.03 2.10 2btyA1 PRO 77 HG3 -0.04 0.01 0.07 -0.04 2.03 2.02 2btyA1 PRO 77 HD2 0.04 0.10 0.19 -0.04 3.68 3.96 2btyA1 PRO 77 HD3 0.00 0.29 0.25 -0.04 3.65 4.16 2btyA1 VAL 78 H -0.30 0.16 0.25 -0.55 8.24 7.80 2btyA1 VAL 78 HA 0.07 0.17 0.71 -0.75 4.13 4.32 2btyA1 VAL 78 HB -0.08 -0.06 0.05 -0.04 2.12 1.98 2btyA1 VAL 78 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 2btyA1 VAL 78 HG23 -0.01 0.04 -0.17 -0.04 0.95 0.77 2btyA1 PHE 79 H 0.27 0.26 0.15 -0.55 8.34 8.47 2btyA1 PHE 79 HA 0.01 0.25 0.91 -0.75 4.62 5.03 2btyA1 PHE 79 HB2 0.01 0.07 0.05 -0.04 3.15 3.24 2btyA1 PHE 79 HB3 0.02 -0.12 0.03 -0.04 3.06 2.95 2btyA1 PHE 79 HD2 0.02 -0.03 -0.17 -0.04 7.28 7.06 2btyA1 PHE 79 HE2 0.01 0.03 -0.13 -0.04 7.38 7.25 2btyA1 PHE 79 HZ -0.01 0.03 -0.06 -0.04 7.32 7.23 2btyA1 LYS 80 H 0.09 0.33 0.05 -0.55 8.42 8.34 2btyA1 LYS 80 HA 0.05 0.17 0.72 -0.75 4.32 4.51 2btyA1 LYS 80 HB2 -0.00 0.09 0.03 -0.04 1.87 1.95 2btyA1 LYS 80 HB3 0.00 0.01 0.19 -0.04 1.79 1.95 2btyA1 LYS 80 HG2 0.00 0.06 -0.11 -0.04 1.46 1.38 2btyA1 LYS 80 HG3 -0.02 -0.12 -0.41 -0.04 1.46 0.88 2btyA1 LYS 80 HD2 -0.06 0.15 0.02 -0.04 1.69 1.75 2btyA1 LYS 80 HD3 -0.04 -0.00 0.05 -0.04 1.68 1.64 2btyA1 LYS 80 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.88 2btyA1 LYS 80 HE3 -0.06 -0.06 -0.14 -0.04 2.99 2.69 2btyA1 ASN 81 H 0.15 -0.00 -0.21 -0.55 8.53 7.92 2btyA1 ASN 81 HA 0.16 -0.28 0.41 -0.75 4.76 4.29 2btyA1 ASN 81 HB2 0.05 0.02 -0.05 -0.04 2.88 2.86 2btyA1 ASN 81 HB3 0.03 0.10 0.01 -0.04 2.79 2.89 2btyA1 ASN 81 HD21 0.07 0.05 -0.05 -0.04 7.03 7.06 2btyA1 ASN 81 HD22 0.20 -0.12 0.07 -0.04 7.74 7.85 2btyA1 GLY 82 H 0.14 -0.11 0.20 -0.55 8.43 8.11 2btyA1 GLY 82 HA2 -0.01 0.04 0.34 -0.51 4.01 3.87 2btyA1 GLY 82 HA3 0.05 0.21 0.40 -0.51 4.01 4.15 2btyA1 HIS 83 H 0.20 0.09 0.21 -0.55 8.41 8.36 2btyA1 HIS 83 HA 0.19 0.01 0.35 -0.75 4.63 4.43 2btyA1 HIS 83 HB2 0.09 0.06 -0.48 -0.04 3.26 2.89 2btyA1 HIS 83 HB3 0.02 0.03 0.07 -0.04 3.20 3.28 2btyA1 HIS 83 HD2 0.11 -0.05 0.08 -0.04 6.97 7.07 2btyA1 HIS 83 HE1 0.02 -0.05 0.03 -0.04 7.75 7.71 2btyA1 ARG 84 H -0.07 0.07 0.15 -0.55 8.46 8.06 2btyA1 ARG 84 HA -0.58 0.09 0.42 -0.75 4.34 3.52 2btyA1 ARG 84 HB2 -0.25 -0.01 0.12 -0.04 1.90 1.72 2btyA1 ARG 84 HB3 -0.24 -0.00 0.15 -0.04 1.80 1.67 2btyA1 ARG 84 HG2 -0.14 -0.03 -0.04 -0.04 1.67 1.43 2btyA1 ARG 84 HG3 -0.12 0.00 -0.29 -0.04 1.67 1.22 2btyA1 ARG 84 HD2 -0.17 0.01 0.01 -0.04 3.22 3.03 2btyA1 ARG 84 HD3 -0.12 -0.02 -0.04 -0.04 3.22 3.00 2btyA1 VAL 85 H -0.26 0.12 0.22 -0.55 8.24 7.77 2btyA1 VAL 85 HA -0.10 0.40 1.05 -0.75 4.13 4.73 2btyA1 VAL 85 HB -0.15 0.11 0.04 -0.04 2.12 2.08 2btyA1 VAL 85 HG13 -0.10 -0.04 -0.56 -0.04 0.97 0.22 2btyA1 VAL 85 HG23 -0.06 0.01 -0.17 -0.04 0.95 0.68 2btyA1 THR 86 H -0.08 0.44 0.19 -0.55 8.28 8.28 2btyA1 THR 86 HA -0.04 0.06 0.63 -0.75 4.39 4.28 2btyA1 THR 86 HB -0.03 -0.09 -0.01 -0.04 4.32 4.15 2btyA1 THR 86 HG23 0.06 0.02 -0.15 -0.04 1.22 1.11 2btyA1 ASP 87 H -0.01 0.19 0.21 -0.55 8.40 8.23 2btyA1 ASP 87 HA -0.04 0.20 0.73 -0.75 4.63 4.77 2btyA1 ASP 87 HB2 0.02 -0.05 0.14 -0.04 2.71 2.78 2btyA1 ASP 87 HB3 -0.04 0.14 -0.01 -0.04 2.70 2.75 2btyA1 GLU 88 H 0.19 0.22 0.14 -0.55 8.60 8.61 2btyA1 GLU 88 HA 0.09 0.10 0.37 -0.75 4.29 4.09 2btyA1 GLU 88 HB2 0.16 0.06 0.17 -0.04 2.09 2.44 2btyA1 GLU 88 HB3 0.07 -0.08 0.17 -0.04 1.99 2.12 2btyA1 GLU 88 HG2 0.07 0.06 0.01 -0.04 2.34 2.45 2btyA1 GLU 88 HG3 0.04 0.02 -0.15 -0.04 2.34 2.21 2btyA1 LYS 89 H 0.04 0.13 -0.06 -0.55 8.42 7.98 2btyA1 LYS 89 HA 0.01 0.11 0.42 -0.75 4.32 4.10 2btyA1 LYS 89 HB2 0.01 0.04 0.08 -0.04 1.87 1.97 2btyA1 LYS 89 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 2btyA1 LYS 89 HG2 0.00 0.03 -0.14 -0.04 1.46 1.31 2btyA1 LYS 89 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 2btyA1 LYS 89 HD2 0.00 0.08 -0.02 -0.04 1.69 1.71 2btyA1 LYS 89 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 2btyA1 LYS 89 HE2 0.01 -0.07 0.01 -0.04 2.99 2.90 2btyA1 LYS 89 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 2btyA1 THR 90 H 0.02 0.03 -0.33 -0.55 8.28 7.46 2btyA1 THR 90 HA -0.00 0.11 0.36 -0.75 4.39 4.10 2btyA1 THR 90 HB 0.01 -0.05 0.16 -0.04 4.32 4.39 2btyA1 THR 90 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.11 2btyA1 MET 91 H 0.05 0.74 -0.13 -0.55 8.47 8.58 2btyA1 MET 91 HA 0.02 -0.03 0.37 -0.75 4.52 4.12 2btyA1 MET 91 HB2 0.07 -0.01 0.00 -0.04 2.15 2.16 2btyA1 MET 91 HB3 -0.02 0.19 0.13 -0.04 2.03 2.29 2btyA1 MET 91 HG2 -0.06 0.15 -0.05 -0.04 2.63 2.63 2btyA1 MET 91 HG3 -0.02 -0.06 -0.29 -0.04 2.56 2.15 2btyA1 MET 91 HE3 0.02 -0.04 -0.11 -0.04 2.10 1.93 2btyA1 GLU 92 H -0.01 0.46 -0.12 -0.55 8.60 8.38 2btyA1 GLU 92 HA -0.03 -0.00 0.36 -0.75 4.29 3.87 2btyA1 GLU 92 HB2 -0.01 0.15 0.10 -0.04 2.09 2.28 2btyA1 GLU 92 HB3 -0.02 -0.00 0.03 -0.04 1.99 1.96 2btyA1 GLU 92 HG2 -0.06 -0.04 0.04 -0.04 2.34 2.25 2btyA1 GLU 92 HG3 -0.03 0.24 0.13 -0.04 2.34 2.64 2btyA1 ILE 93 H -0.00 0.40 -0.36 -0.55 8.25 7.73 2btyA1 ILE 93 HA -0.00 0.10 0.56 -0.75 4.18 4.09 2btyA1 ILE 93 HB -0.01 0.08 0.09 -0.04 1.89 2.02 2btyA1 ILE 93 HG12 -0.00 0.00 -0.03 -0.04 1.49 1.41 2btyA1 ILE 93 HG13 -0.00 0.15 0.03 -0.04 1.21 1.35 2btyA1 ILE 93 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.75 2btyA1 ILE 93 HD13 -0.00 -0.00 -0.08 -0.04 0.88 0.75 2btyA1 VAL 94 H -0.00 0.49 -0.08 -0.55 8.24 8.10 2btyA1 VAL 94 HA 0.00 -0.02 0.45 -0.75 4.13 3.81 2btyA1 VAL 94 HB 0.01 0.15 0.20 -0.04 2.12 2.43 2btyA1 VAL 94 HG13 0.01 -0.04 -0.10 -0.04 0.97 0.80 2btyA1 VAL 94 HG23 -0.01 0.14 0.02 -0.04 0.95 1.06 2btyA1 GLU 95 H 0.00 0.85 0.02 -0.55 8.60 8.92 2btyA1 GLU 95 HA 0.01 -0.02 0.41 -0.75 4.29 3.93 2btyA1 GLU 95 HB2 -0.00 0.02 0.02 -0.04 2.09 2.09 2btyA1 GLU 95 HB3 -0.01 0.11 0.07 -0.04 1.99 2.12 2btyA1 GLU 95 HG2 -0.01 0.03 -0.16 -0.04 2.34 2.17 2btyA1 GLU 95 HG3 0.00 -0.08 0.04 -0.04 2.34 2.27 2btyA1 MET 96 H -0.00 0.37 -0.43 -0.55 8.47 7.87 2btyA1 MET 96 HA 0.00 0.02 0.47 -0.75 4.52 4.25 2btyA1 MET 96 HB2 -0.01 0.17 0.17 -0.04 2.15 2.45 2btyA1 MET 96 HB3 -0.00 0.08 0.13 -0.04 2.03 2.19 2btyA1 MET 96 HG2 -0.00 -0.02 -0.08 -0.04 2.63 2.49 2btyA1 MET 96 HG3 -0.00 -0.04 0.07 -0.04 2.56 2.55 2btyA1 MET 96 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 2btyA1 VAL 97 H 0.01 0.41 -0.24 -0.55 8.24 7.87 2btyA1 VAL 97 HA 0.01 0.14 0.59 -0.75 4.13 4.12 2btyA1 VAL 97 HB 0.01 -0.02 0.07 -0.04 2.12 2.14 2btyA1 VAL 97 HG13 0.01 -0.03 -0.25 -0.04 0.97 0.66 2btyA1 VAL 97 HG23 0.00 0.14 0.02 -0.04 0.95 1.08 2btyA1 LEU 98 H 0.03 0.60 -0.05 -0.55 8.37 8.40 2btyA1 LEU 98 HA 0.11 0.04 0.54 -0.75 4.35 4.29 2btyA1 LEU 98 HB2 0.04 0.08 0.18 -0.04 1.64 1.90 2btyA1 LEU 98 HB3 0.09 -0.03 -0.01 -0.04 1.64 1.64 2btyA1 LEU 98 HG 0.03 0.05 0.06 -0.04 1.64 1.74 2btyA1 LEU 98 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.76 2btyA1 LEU 98 HD23 0.09 -0.04 -0.06 -0.04 0.89 0.84 2btyA1 VAL 99 H 0.04 0.54 -0.01 -0.55 8.24 8.27 2btyA1 VAL 99 HA 0.07 0.06 0.49 -0.75 4.13 3.99 2btyA1 VAL 99 HB 0.02 0.25 0.21 -0.04 2.12 2.55 2btyA1 VAL 99 HG13 0.01 0.01 -0.17 -0.04 0.97 0.78 2btyA1 VAL 99 HG23 0.03 -0.04 0.05 -0.04 0.95 0.95 2btyA1 GLY 100 H 0.02 0.26 -0.07 -0.55 8.43 8.09 2btyA1 GLY 100 HA2 0.01 0.06 0.37 -0.51 4.01 3.94 2btyA1 GLY 100 HA3 0.00 0.09 0.35 -0.51 4.01 3.95 2btyA1 LYS 101 H 0.01 0.11 -0.49 -0.55 8.42 7.50 2btyA1 LYS 101 HA -0.00 0.26 1.05 -0.75 4.32 4.87 2btyA1 LYS 101 HB2 0.00 0.03 -0.11 -0.04 1.87 1.75 2btyA1 LYS 101 HB3 0.00 0.06 0.15 -0.04 1.79 1.96 2btyA1 LYS 101 HG2 -0.01 -0.03 -0.26 -0.04 1.46 1.12 2btyA1 LYS 101 HG3 -0.00 0.02 -0.00 -0.04 1.46 1.44 2btyA1 LYS 101 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 2btyA1 LYS 101 HD3 -0.00 -0.06 -0.03 -0.04 1.68 1.55 2btyA1 LYS 101 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.87 2btyA1 LYS 101 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 2btyA1 ILE 102 H 0.00 0.61 0.23 -0.55 8.25 8.54 2btyA1 ILE 102 HA -0.05 0.04 0.45 -0.75 4.18 3.87 2btyA1 ILE 102 HB 0.04 0.09 0.31 -0.04 1.89 2.28 2btyA1 ILE 102 HG12 -0.01 -0.02 0.05 -0.04 1.49 1.46 2btyA1 ILE 102 HG13 0.01 0.08 0.10 -0.04 1.21 1.35 2btyA1 ILE 102 HG23 -0.17 0.03 -0.06 -0.04 0.93 0.69 2btyA1 ILE 102 HD13 0.04 -0.04 -0.01 -0.04 0.88 0.83 2btyA1 ASN 103 H -0.03 0.62 0.08 -0.55 8.53 8.65 2btyA1 ASN 103 HA -0.34 -0.01 0.36 -0.75 4.76 4.02 2btyA1 ASN 103 HB2 0.17 0.11 0.20 -0.04 2.88 3.32 2btyA1 ASN 103 HB3 0.04 0.21 0.17 -0.04 2.79 3.17 2btyA1 ASN 103 HD21 0.18 0.44 0.05 -0.04 7.03 7.65 2btyA1 ASN 103 HD22 0.61 -0.13 -0.16 -0.04 7.74 8.03 2btyA1 LYS 104 H -0.02 0.21 -0.40 -0.55 8.42 7.66 2btyA1 LYS 104 HA -0.01 0.01 0.37 -0.75 4.32 3.93 2btyA1 LYS 104 HB2 -0.01 0.13 -0.08 -0.04 1.87 1.88 2btyA1 LYS 104 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 2btyA1 LYS 104 HG2 0.00 0.16 -0.02 -0.04 1.46 1.57 2btyA1 LYS 104 HG3 -0.00 0.03 0.00 -0.04 1.46 1.45 2btyA1 LYS 104 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 2btyA1 LYS 104 HD3 0.00 -0.10 -0.12 -0.04 1.68 1.42 2btyA1 LYS 104 HE2 0.01 0.03 -0.03 -0.04 2.99 2.97 2btyA1 LYS 104 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2btyA1 GLU 105 H -0.04 0.43 -0.41 -0.55 8.60 8.04 2btyA1 GLU 105 HA -0.00 0.07 0.59 -0.75 4.29 4.20 2btyA1 GLU 105 HB2 -0.01 0.08 0.14 -0.04 2.09 2.25 2btyA1 GLU 105 HB3 0.01 -0.07 0.07 -0.04 1.99 1.96 2btyA1 GLU 105 HG2 -0.00 -0.06 0.01 -0.04 2.34 2.25 2btyA1 GLU 105 HG3 -0.01 0.66 0.15 -0.04 2.34 3.09 2btyA1 ILE 106 H -0.04 0.44 -0.07 -0.55 8.25 8.03 2btyA1 ILE 106 HA 0.03 0.03 0.44 -0.75 4.18 3.92 2btyA1 ILE 106 HB -0.04 0.15 0.14 -0.04 1.89 2.10 2btyA1 ILE 106 HG12 0.14 -0.05 -0.01 -0.04 1.49 1.54 2btyA1 ILE 106 HG13 -0.03 0.16 0.09 -0.04 1.21 1.39 2btyA1 ILE 106 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.75 2btyA1 ILE 106 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 2btyA1 VAL 107 H -0.01 0.47 -0.08 -0.55 8.24 8.07 2btyA1 VAL 107 HA 0.00 0.01 0.29 -0.75 4.13 3.68 2btyA1 VAL 107 HB -0.00 0.04 0.07 -0.04 2.12 2.19 2btyA1 VAL 107 HG13 -0.00 0.02 -0.18 -0.04 0.97 0.76 2btyA1 VAL 107 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 2btyA1 MET 108 H -0.00 0.44 -0.35 -0.55 8.47 8.01 2btyA1 MET 108 HA -0.01 0.02 0.33 -0.75 4.52 4.11 2btyA1 MET 108 HB2 -0.00 0.06 0.14 -0.04 2.15 2.31 2btyA1 MET 108 HB3 0.00 0.09 0.16 -0.04 2.03 2.24 2btyA1 MET 108 HG2 -0.01 -0.02 -0.21 -0.04 2.63 2.35 2btyA1 MET 108 HG3 -0.01 -0.02 0.00 -0.04 2.56 2.49 2btyA1 MET 108 HE3 0.01 0.02 -0.06 -0.04 2.10 2.03 2btyA1 ASN 109 H 0.01 0.50 -0.19 -0.55 8.53 8.31 2btyA1 ASN 109 HA 0.03 0.02 0.36 -0.75 4.76 4.42 2btyA1 ASN 109 HB2 0.04 0.14 0.22 -0.04 2.88 3.24 2btyA1 ASN 109 HB3 0.06 -0.05 -0.03 -0.04 2.79 2.73 2btyA1 ASN 109 HD21 0.07 -0.04 -0.01 -0.04 7.03 7.02 2btyA1 ASN 109 HD22 0.12 -0.01 0.00 -0.04 7.74 7.81 2btyA1 LEU 110 H 0.01 0.58 -0.07 -0.55 8.37 8.34 2btyA1 LEU 110 HA 0.03 0.04 0.41 -0.75 4.35 4.07 2btyA1 LEU 110 HB2 -0.01 0.13 0.12 -0.04 1.64 1.84 2btyA1 LEU 110 HB3 -0.02 -0.05 -0.06 -0.04 1.64 1.47 2btyA1 LEU 110 HG -0.05 0.03 0.04 -0.04 1.64 1.62 2btyA1 LEU 110 HD13 -0.05 0.00 -0.13 -0.04 0.93 0.70 2btyA1 LEU 110 HD23 -0.13 -0.01 -0.00 -0.04 0.89 0.71 2btyA1 ASN 111 H 0.00 0.71 -0.14 -0.55 8.53 8.55 2btyA1 ASN 111 HA 0.01 -0.20 0.53 -0.75 4.76 4.35 2btyA1 ASN 111 HB2 -0.01 0.19 0.14 -0.04 2.88 3.17 2btyA1 ASN 111 HB3 -0.00 -0.02 0.15 -0.04 2.79 2.88 2btyA1 ASN 111 HD21 0.02 0.34 0.12 -0.04 7.03 7.47 2btyA1 ASN 111 HD22 0.00 -0.04 0.01 -0.04 7.74 7.67 2btyA1 LEU 112 H -0.05 0.41 -0.76 -0.55 8.37 7.43 2btyA1 LEU 112 HA -0.14 0.06 0.66 -0.75 4.35 4.17 2btyA1 LEU 112 HB2 -0.11 0.19 0.18 -0.04 1.64 1.85 2btyA1 LEU 112 HB3 -0.48 0.01 0.06 -0.04 1.64 1.19 2btyA1 LEU 112 HG -0.23 -0.05 0.10 -0.04 1.64 1.42 2btyA1 LEU 112 HD13 -0.08 -0.00 0.04 -0.04 0.93 0.85 2btyA1 LEU 112 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.76 2btyA1 HIS 113 H -0.01 0.42 -0.20 -0.55 8.41 8.07 2btyA1 HIS 113 HA 0.01 0.17 0.81 -0.75 4.63 4.86 2btyA1 HIS 113 HB2 -0.05 0.02 0.07 -0.04 3.26 3.27 2btyA1 HIS 113 HB3 -0.04 -0.03 0.17 -0.04 3.20 3.26 2btyA1 HIS 113 HD2 -0.02 0.13 -0.09 -0.04 6.97 6.94 2btyA1 HIS 113 HE1 0.01 -0.06 -0.01 -0.04 7.75 7.64 2btyA1 GLY 114 H 0.02 0.13 -0.08 -0.55 8.43 7.96 2btyA1 GLY 114 HA2 0.05 -0.00 0.31 -0.51 4.01 3.86 2btyA1 GLY 114 HA3 0.11 0.15 0.53 -0.51 4.01 4.28 2btyA1 GLY 115 H 0.02 0.35 -0.08 -0.55 8.43 8.18 2btyA1 GLY 115 HA2 -0.03 0.19 0.37 -0.51 4.01 4.03 2btyA1 GLY 115 HA3 -0.02 -0.09 0.13 -0.51 4.01 3.52 2btyA1 ARG 116 H 0.04 -0.04 -0.26 -0.55 8.46 7.65 2btyA1 ARG 116 HA 0.10 -0.04 0.29 -0.75 4.34 3.94 2btyA1 ARG 116 HB2 0.07 0.28 0.29 -0.04 1.90 2.50 2btyA1 ARG 116 HB3 0.17 -0.05 0.12 -0.04 1.80 2.00 2btyA1 ARG 116 HG2 0.05 -0.16 -0.14 -0.04 1.67 1.38 2btyA1 ARG 116 HG3 0.02 0.19 -0.27 -0.04 1.67 1.57 2btyA1 ARG 116 HD2 0.02 -0.11 -0.01 -0.04 3.22 3.08 2btyA1 ARG 116 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2btyA1 ALA 117 H 0.04 -0.01 -0.08 -0.55 8.40 7.81 2btyA1 ALA 117 HA 0.06 0.29 0.94 -0.75 4.34 4.88 2btyA1 ALA 117 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.33 2btyA1 VAL 118 H 0.01 0.62 0.20 -0.55 8.24 8.52 2btyA1 VAL 118 HA -0.04 0.10 0.78 -0.75 4.13 4.22 2btyA1 VAL 118 HB -0.17 0.05 -0.04 -0.04 2.12 1.92 2btyA1 VAL 118 HG13 -0.14 0.02 -0.14 -0.04 0.97 0.67 2btyA1 VAL 118 HG23 -0.09 -0.03 -0.23 -0.04 0.95 0.56 2btyA1 GLY 119 H -0.01 0.17 0.10 -0.55 8.43 8.15 2btyA1 GLY 119 HA2 0.03 0.16 1.05 -0.51 4.01 4.74 2btyA1 GLY 119 HA3 0.02 -0.01 0.36 -0.51 4.01 3.87 2btyA1 ILE 120 H 0.03 0.31 0.22 -0.55 8.25 8.25 2btyA1 ILE 120 HA 0.01 0.17 0.86 -0.75 4.18 4.46 2btyA1 ILE 120 HB -0.00 -0.10 0.19 -0.04 1.89 1.94 2btyA1 ILE 120 HG12 0.01 0.03 -0.09 -0.04 1.49 1.40 2btyA1 ILE 120 HG13 0.01 -0.08 -0.32 -0.04 1.21 0.78 2btyA1 ILE 120 HG23 -0.02 0.02 -0.18 -0.04 0.93 0.71 2btyA1 ILE 120 HD13 -0.00 0.03 -0.13 -0.04 0.88 0.73 2btyA1 CYS 121 H 0.01 0.23 0.28 -0.55 8.50 8.47 2btyA1 CYS 121 HA 0.01 0.03 0.84 -0.75 4.58 4.70 2btyA1 CYS 121 HB2 0.01 0.01 0.28 -0.04 2.97 3.23 2btyA1 CYS 121 HB3 0.02 0.10 -0.12 -0.04 2.97 2.93 2btyA1 GLY 122 H -0.00 0.29 0.26 -0.55 8.43 8.43 2btyA1 GLY 122 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.76 2btyA1 GLY 122 HA3 -0.00 0.07 0.17 -0.51 4.01 3.74 2btyA1 LYS 123 H 0.00 0.02 -0.37 -0.55 8.42 7.52 2btyA1 LYS 123 HA -0.00 0.11 0.52 -0.75 4.32 4.19 2btyA1 LYS 123 HB2 -0.00 -0.06 0.06 -0.04 1.87 1.83 2btyA1 LYS 123 HB3 -0.01 0.02 -0.06 -0.04 1.79 1.70 2btyA1 LYS 123 HG2 0.00 0.02 -0.08 -0.04 1.46 1.36 2btyA1 LYS 123 HG3 0.01 0.09 -0.15 -0.04 1.46 1.36 2btyA1 LYS 123 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.59 2btyA1 LYS 123 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.60 2btyA1 LYS 123 HE2 -0.02 0.06 -0.04 -0.04 2.99 2.95 2btyA1 LYS 123 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.85 2btyA1 ASP 124 H -0.00 0.12 -0.01 -0.55 8.40 7.96 2btyA1 ASP 124 HA -0.01 -0.01 0.40 -0.75 4.63 4.26 2btyA1 ASP 124 HB2 -0.00 0.05 0.21 -0.04 2.71 2.92 2btyA1 ASP 124 HB3 -0.01 0.08 0.04 -0.04 2.70 2.76 2btyA1 SER 125 H -0.00 0.13 0.24 -0.55 8.46 8.27 2btyA1 SER 125 HA -0.00 0.02 0.34 -0.75 4.49 4.10 2btyA1 SER 125 HB2 -0.00 -0.05 -0.10 -0.04 3.95 3.76 2btyA1 SER 125 HB3 0.00 0.11 0.09 -0.04 3.93 4.09 2btyA1 LYS 126 H -0.00 0.59 -0.27 -0.55 8.42 8.18 2btyA1 LYS 126 HA -0.01 0.09 0.24 -0.75 4.32 3.89 2btyA1 LYS 126 HB2 -0.00 0.11 -0.07 -0.04 1.87 1.87 2btyA1 LYS 126 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 2btyA1 LYS 126 HG2 -0.01 0.07 0.01 -0.04 1.46 1.48 2btyA1 LYS 126 HG3 -0.00 -0.06 -0.22 -0.04 1.46 1.13 2btyA1 LYS 126 HD2 -0.01 -0.01 -0.10 -0.04 1.69 1.53 2btyA1 LYS 126 HD3 -0.01 -0.00 -0.07 -0.04 1.68 1.56 2btyA1 LYS 126 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.87 2btyA1 LYS 126 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 2btyA1 LEU 127 H -0.00 0.26 -0.39 -0.55 8.37 7.69 2btyA1 LEU 127 HA -0.00 0.26 0.44 -0.75 4.35 4.29 2btyA1 LEU 127 HB2 -0.00 0.08 0.01 -0.04 1.64 1.68 2btyA1 LEU 127 HB3 -0.01 -0.05 -0.01 -0.04 1.64 1.54 2btyA1 LEU 127 HG -0.01 -0.07 -0.38 -0.04 1.64 1.14 2btyA1 LEU 127 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.69 2btyA1 LEU 127 HD23 -0.01 -0.02 -0.21 -0.04 0.89 0.61 2btyA1 ILE 128 H -0.01 0.47 -0.06 -0.55 8.25 8.10 2btyA1 ILE 128 HA -0.01 0.27 1.00 -0.75 4.18 4.68 2btyA1 ILE 128 HB -0.01 -0.13 0.08 -0.04 1.89 1.79 2btyA1 ILE 128 HG12 -0.01 0.10 -0.21 -0.04 1.49 1.33 2btyA1 ILE 128 HG13 -0.01 -0.04 -0.33 -0.04 1.21 0.79 2btyA1 ILE 128 HG23 -0.01 -0.02 -0.26 -0.04 0.93 0.60 2btyA1 ILE 128 HD13 -0.01 -0.03 -0.19 -0.04 0.88 0.60 2btyA1 VAL 129 H -0.02 0.90 0.30 -0.55 8.24 8.87 2btyA1 VAL 129 HA -0.04 0.30 0.99 -0.75 4.13 4.62 2btyA1 VAL 129 HB -0.03 -0.11 0.19 -0.04 2.12 2.13 2btyA1 VAL 129 HG13 -0.05 0.00 -0.05 -0.04 0.97 0.84 2btyA1 VAL 129 HG23 -0.02 0.04 -0.09 -0.04 0.95 0.84 2btyA1 ALA 130 H -0.12 0.70 0.18 -0.55 8.40 8.61 2btyA1 ALA 130 HA -0.09 0.17 1.07 -0.75 4.34 4.73 2btyA1 ALA 130 HB3 -0.11 -0.04 -0.29 -0.04 1.41 0.93 2btyA1 GLU 131 H -0.12 0.54 0.28 -0.55 8.60 8.75 2btyA1 GLU 131 HA -0.31 0.07 0.67 -0.75 4.29 3.96 2btyA1 GLU 131 HB2 -0.04 0.02 0.07 -0.04 2.09 2.10 2btyA1 GLU 131 HB3 -0.08 0.03 -0.05 -0.04 1.99 1.85 2btyA1 GLU 131 HG2 -0.05 0.01 -0.04 -0.04 2.34 2.22 2btyA1 GLU 131 HG3 -0.02 0.03 -0.20 -0.04 2.34 2.11 2btyA1 LYS 132 H 0.13 0.11 0.08 -0.55 8.42 8.19 2btyA1 LYS 132 HA 0.40 0.13 0.42 -0.75 4.32 4.52 2btyA1 LYS 132 HB2 0.33 -0.04 0.10 -0.04 1.87 2.21 2btyA1 LYS 132 HB3 0.11 -0.03 0.10 -0.04 1.79 1.93 2btyA1 LYS 132 HG2 0.04 0.10 -0.32 -0.04 1.46 1.24 2btyA1 LYS 132 HG3 -0.01 0.23 0.11 -0.04 1.46 1.76 2btyA1 LYS 132 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 2btyA1 LYS 132 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.52 2btyA1 LYS 132 HE2 -0.04 -0.05 -0.01 -0.04 2.99 2.84 2btyA1 LYS 132 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.83 2btyA1 GLU 133 H 0.12 0.50 0.37 -0.55 8.60 9.04 2btyA1 GLU 133 HA 0.04 -0.01 0.45 -0.75 4.29 4.02 2btyA1 GLU 133 HB2 0.04 -0.04 -0.27 -0.04 2.09 1.78 2btyA1 GLU 133 HB3 0.03 0.06 -0.05 -0.04 1.99 1.99 2btyA1 GLU 133 HG2 -0.01 0.01 -0.10 -0.04 2.34 2.19 2btyA1 GLU 133 HG3 0.01 -0.06 -0.20 -0.04 2.34 2.06 2btyA1 THR 134 H 0.03 0.15 0.24 -0.55 8.28 8.15 2btyA1 THR 134 HA 0.03 0.34 0.62 -0.75 4.39 4.62 2btyA1 THR 134 HB 0.02 -0.03 0.05 -0.04 4.32 4.33 2btyA1 THR 134 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 2btyA1 LYS 135 H 0.05 0.02 -0.11 -0.55 8.42 7.83 2btyA1 LYS 135 HA 0.05 0.10 0.40 -0.75 4.32 4.12 2btyA1 LYS 135 HB2 0.14 -0.06 0.07 -0.04 1.87 1.98 2btyA1 LYS 135 HB3 0.14 0.05 0.00 -0.04 1.79 1.95 2btyA1 LYS 135 HG2 0.04 -0.08 0.05 -0.04 1.46 1.43 2btyA1 LYS 135 HG3 0.05 0.02 0.01 -0.04 1.46 1.51 2btyA1 LYS 135 HD2 0.04 0.03 0.02 -0.04 1.69 1.74 2btyA1 LYS 135 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 2btyA1 LYS 135 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2btyA1 LYS 135 HE3 0.02 0.01 -0.01 -0.04 2.99 2.98 2btyA1 HIS 136 H 0.21 0.07 -0.20 -0.55 8.41 7.95 2btyA1 HIS 136 HA -0.01 0.16 0.61 -0.75 4.63 4.63 2btyA1 HIS 136 HB2 0.01 -0.03 0.02 -0.04 3.26 3.22 2btyA1 HIS 136 HB3 -0.00 -0.00 0.13 -0.04 3.20 3.28 2btyA1 HIS 136 HD2 -0.08 0.05 -0.00 -0.04 6.97 6.90 2btyA1 HIS 136 HE1 -0.02 0.00 -0.05 -0.04 7.75 7.64 2btyA1 GLY 137 H 0.03 0.42 -0.71 -0.55 8.43 7.63 2btyA1 GLY 137 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 2btyA1 GLY 137 HA3 0.01 0.11 0.46 -0.51 4.01 4.09 2btyA1 ASP 138 H -0.00 0.21 0.10 -0.55 8.40 8.16 2btyA1 ASP 138 HA -0.03 0.15 0.71 -0.75 4.63 4.71 2btyA1 ASP 138 HB2 -0.03 0.02 0.09 -0.04 2.71 2.75 2btyA1 ASP 138 HB3 -0.03 0.04 0.26 -0.04 2.70 2.92 2btyA1 ILE 139 H -0.02 0.37 -0.13 -0.55 8.25 7.92 2btyA1 ILE 139 HA -0.04 0.16 0.65 -0.75 4.18 4.19 2btyA1 ILE 139 HB -0.02 0.22 0.24 -0.04 1.89 2.29 2btyA1 ILE 139 HG12 -0.00 0.16 -0.07 -0.04 1.49 1.54 2btyA1 ILE 139 HG13 -0.04 -0.16 -0.23 -0.04 1.21 0.74 2btyA1 ILE 139 HG23 0.06 0.00 -0.22 -0.04 0.93 0.73 2btyA1 ILE 139 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.74 2btyA1 GLY 140 H -0.16 0.13 -0.47 -0.55 8.43 7.38 2btyA1 GLY 140 HA2 -0.44 0.00 0.22 -0.51 4.01 3.28 2btyA1 GLY 140 HA3 -0.25 0.24 0.73 -0.51 4.01 4.22 2btyA1 TYR 141 H -0.24 0.88 0.28 -0.55 8.29 8.66 2btyA1 TYR 141 HA -0.58 0.17 0.66 -0.75 4.56 4.06 2btyA1 TYR 141 HB2 -0.22 -0.07 0.12 -0.04 3.06 2.85 2btyA1 TYR 141 HB3 -0.52 0.15 0.23 -0.04 2.98 2.80 2btyA1 TYR 141 HD2 -0.64 0.01 -0.26 -0.04 7.15 6.23 2btyA1 TYR 141 HE2 -0.38 -0.11 -0.05 -0.04 6.85 6.27 2btyA1 VAL 142 H -0.09 0.36 -0.61 -0.55 8.24 7.36 2btyA1 VAL 142 HA 0.04 0.14 0.84 -0.75 4.13 4.39 2btyA1 VAL 142 HB -0.01 0.05 -0.03 -0.04 2.12 2.08 2btyA1 VAL 142 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 2btyA1 VAL 142 HG23 -0.03 -0.02 -0.08 -0.04 0.95 0.78 2btyA1 GLY 143 H 0.12 0.69 0.19 -0.55 8.43 8.88 2btyA1 GLY 143 HA2 0.19 0.03 1.08 -0.51 4.01 4.80 2btyA1 GLY 143 HA3 0.24 -0.01 0.02 -0.51 4.01 3.76 2btyA1 LYS 144 H 0.03 0.63 0.27 -0.55 8.42 8.79 2btyA1 LYS 144 HA 0.01 0.10 0.83 -0.75 4.32 4.50 2btyA1 LYS 144 HB2 0.00 0.13 -0.06 -0.04 1.87 1.90 2btyA1 LYS 144 HB3 0.01 -0.01 0.04 -0.04 1.79 1.78 2btyA1 LYS 144 HG2 0.02 -0.15 -0.03 -0.04 1.46 1.26 2btyA1 LYS 144 HG3 0.02 0.19 -0.01 -0.04 1.46 1.62 2btyA1 LYS 144 HD2 0.01 0.02 -0.10 -0.04 1.69 1.58 2btyA1 LYS 144 HD3 -0.00 0.03 -0.18 -0.04 1.68 1.49 2btyA1 LYS 144 HE2 0.00 0.05 -0.07 -0.04 2.99 2.93 2btyA1 LYS 144 HE3 0.01 -0.09 -0.02 -0.04 2.99 2.85 2btyA1 VAL 145 H -0.01 0.12 0.06 -0.55 8.24 7.86 2btyA1 VAL 145 HA -0.02 0.10 0.50 -0.75 4.13 3.95 2btyA1 VAL 145 HB -0.01 0.03 0.05 -0.04 2.12 2.15 2btyA1 VAL 145 HG13 -0.01 0.02 -0.30 -0.04 0.97 0.64 2btyA1 VAL 145 HG23 -0.01 -0.02 -0.13 -0.04 0.95 0.75 2btyA1 LYS 146 H -0.04 0.68 0.51 -0.55 8.42 9.01 2btyA1 LYS 146 HA -0.02 0.07 0.60 -0.75 4.32 4.22 2btyA1 LYS 146 HB2 -0.04 -0.11 -0.04 -0.04 1.87 1.64 2btyA1 LYS 146 HB3 -0.04 0.06 -0.03 -0.04 1.79 1.74 2btyA1 LYS 146 HG2 -0.02 0.05 -0.19 -0.04 1.46 1.26 2btyA1 LYS 146 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.39 2btyA1 LYS 146 HD2 -0.03 -0.07 -0.08 -0.04 1.69 1.47 2btyA1 LYS 146 HD3 -0.03 -0.00 -0.10 -0.04 1.68 1.50 2btyA1 LYS 146 HE2 -0.01 0.04 -0.06 -0.04 2.99 2.92 2btyA1 LYS 146 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2btyA1 LYS 147 H -0.02 0.37 0.24 -0.55 8.42 8.45 2btyA1 LYS 147 HA -0.01 0.12 0.47 -0.75 4.32 4.15 2btyA1 LYS 147 HB2 -0.01 0.13 -0.19 -0.04 1.87 1.76 2btyA1 LYS 147 HB3 -0.01 -0.08 -0.09 -0.04 1.79 1.57 2btyA1 LYS 147 HG2 -0.00 0.07 -0.28 -0.04 1.46 1.21 2btyA1 LYS 147 HG3 -0.00 0.03 0.09 -0.04 1.46 1.54 2btyA1 LYS 147 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 2btyA1 LYS 147 HD3 -0.00 -0.05 -0.10 -0.04 1.68 1.49 2btyA1 LYS 147 HE2 0.01 0.07 -0.06 -0.04 2.99 2.96 2btyA1 LYS 147 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 2btyA1 VAL 148 H -0.00 0.25 0.14 -0.55 8.24 8.08 2btyA1 VAL 148 HA -0.01 0.33 1.12 -0.75 4.13 4.82 2btyA1 VAL 148 HB -0.00 0.02 0.12 -0.04 2.12 2.21 2btyA1 VAL 148 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.73 2btyA1 VAL 148 HG23 -0.01 -0.04 -0.21 -0.04 0.95 0.65 2btyA1 ASN 149 H -0.00 0.64 0.24 -0.55 8.53 8.85 2btyA1 ASN 149 HA 0.01 0.16 0.87 -0.75 4.76 5.06 2btyA1 ASN 149 HB2 0.00 0.27 0.18 -0.04 2.88 3.30 2btyA1 ASN 149 HB3 0.01 -0.11 0.11 -0.04 2.79 2.75 2btyA1 ASN 149 HD21 -0.00 -0.11 -0.09 -0.04 7.03 6.78 2btyA1 ASN 149 HD22 -0.00 0.47 0.06 -0.04 7.74 8.22 2btyA1 PRO 150 HA -0.03 0.02 0.42 -0.51 4.44 4.34 2btyA1 PRO 150 HB2 -0.14 0.03 0.01 -0.04 2.28 2.15 2btyA1 PRO 150 HB3 -0.04 0.03 -0.04 -0.04 2.02 1.93 2btyA1 PRO 150 HG2 0.11 0.00 -0.05 -0.04 2.03 2.05 2btyA1 PRO 150 HG3 0.05 0.23 -0.01 -0.04 2.03 2.26 2btyA1 PRO 150 HD2 0.03 0.08 0.24 -0.04 3.68 4.00 2btyA1 PRO 150 HD3 0.01 0.32 -0.16 -0.04 3.65 3.78 2btyA1 GLU 151 H 0.05 0.18 -0.41 -0.55 8.60 7.87 2btyA1 GLU 151 HA 0.16 0.10 0.32 -0.75 4.29 4.12 2btyA1 GLU 151 HB2 0.04 -0.01 0.07 -0.04 2.09 2.15 2btyA1 GLU 151 HB3 0.05 0.02 -0.01 -0.04 1.99 2.02 2btyA1 GLU 151 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 2btyA1 GLU 151 HG3 0.06 0.04 0.02 -0.04 2.34 2.42 2btyA1 ILE 152 H 0.02 0.23 -0.09 -0.55 8.25 7.87 2btyA1 ILE 152 HA 0.03 0.04 0.32 -0.75 4.18 3.82 2btyA1 ILE 152 HB 0.01 0.03 0.05 -0.04 1.89 1.94 2btyA1 ILE 152 HG12 -0.00 -0.02 -0.10 -0.04 1.49 1.33 2btyA1 ILE 152 HG13 0.00 0.01 -0.13 -0.04 1.21 1.05 2btyA1 ILE 152 HG23 -0.00 0.05 -0.07 -0.04 0.93 0.86 2btyA1 ILE 152 HD13 -0.00 -0.00 -0.03 -0.04 0.88 0.80 2btyA1 LEU 153 H -0.01 0.13 -0.48 -0.55 8.37 7.46 2btyA1 LEU 153 HA -0.01 -0.00 0.35 -0.75 4.35 3.93 2btyA1 LEU 153 HB2 -0.16 0.24 0.13 -0.04 1.64 1.80 2btyA1 LEU 153 HB3 -0.11 0.04 -0.04 -0.04 1.64 1.49 2btyA1 LEU 153 HG -0.04 -0.08 -0.04 -0.04 1.64 1.44 2btyA1 LEU 153 HD13 -0.06 -0.00 -0.08 -0.04 0.93 0.75 2btyA1 LEU 153 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 2btyA1 HIS 154 H -0.00 0.47 -0.01 -0.55 8.41 8.33 2btyA1 HIS 154 HA 0.02 0.05 0.44 -0.75 4.63 4.38 2btyA1 HIS 154 HB2 0.01 0.08 0.18 -0.04 3.26 3.49 2btyA1 HIS 154 HB3 0.01 -0.03 -0.02 -0.04 3.20 3.12 2btyA1 HIS 154 HD2 0.01 -0.11 -0.19 -0.04 6.97 6.63 2btyA1 HIS 154 HE1 0.01 0.09 0.01 -0.04 7.75 7.82 2btyA1 ALA 155 H 0.11 0.54 -0.14 -0.55 8.40 8.37 2btyA1 ALA 155 HA 0.08 0.02 0.41 -0.75 4.34 4.09 2btyA1 ALA 155 HB3 0.06 -0.00 0.06 -0.04 1.41 1.48 2btyA1 LEU 156 H 0.07 0.57 -0.09 -0.55 8.37 8.37 2btyA1 LEU 156 HA 0.21 -0.00 0.36 -0.75 4.35 4.17 2btyA1 LEU 156 HB2 0.05 0.11 0.14 -0.04 1.64 1.91 2btyA1 LEU 156 HB3 0.12 -0.02 -0.12 -0.04 1.64 1.58 2btyA1 LEU 156 HG 0.02 0.18 0.02 -0.04 1.64 1.81 2btyA1 LEU 156 HD13 0.00 -0.04 -0.12 -0.04 0.93 0.74 2btyA1 LEU 156 HD23 -0.07 -0.03 -0.08 -0.04 0.89 0.67 2btyA1 ILE 157 H 0.06 0.62 0.03 -0.55 8.25 8.41 2btyA1 ILE 157 HA 0.04 0.27 0.60 -0.75 4.18 4.33 2btyA1 ILE 157 HB -0.00 0.01 0.08 -0.04 1.89 1.94 2btyA1 ILE 157 HG12 0.05 0.07 0.11 -0.04 1.49 1.68 2btyA1 ILE 157 HG13 0.05 0.05 -0.22 -0.04 1.21 1.05 2btyA1 ILE 157 HG23 0.00 0.07 0.05 -0.04 0.93 1.02 2btyA1 ILE 157 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 2btyA1 GLU 158 H 0.07 0.46 -0.18 -0.55 8.60 8.40 2btyA1 GLU 158 HA 0.01 0.08 0.56 -0.75 4.29 4.19 2btyA1 GLU 158 HB2 0.05 0.15 0.15 -0.04 2.09 2.40 2btyA1 GLU 158 HB3 0.02 -0.09 0.07 -0.04 1.99 1.95 2btyA1 GLU 158 HG2 0.03 -0.03 0.07 -0.04 2.34 2.37 2btyA1 GLU 158 HG3 0.08 0.02 0.09 -0.04 2.34 2.49 2btyA1 ASN 159 H 0.05 0.28 -0.42 -0.55 8.53 7.89 2btyA1 ASN 159 HA -0.06 0.12 0.76 -0.75 4.76 4.83 2btyA1 ASN 159 HB2 0.19 0.14 0.13 -0.04 2.88 3.30 2btyA1 ASN 159 HB3 -0.03 -0.08 0.17 -0.04 2.79 2.81 2btyA1 ASN 159 HD21 0.06 -0.13 -0.02 -0.04 7.03 6.89 2btyA1 ASN 159 HD22 0.09 0.54 0.10 -0.04 7.74 8.43 2btyA1 ASP 160 H -0.07 0.31 -0.65 -0.55 8.40 7.44 2btyA1 ASP 160 HA -0.09 0.12 0.28 -0.75 4.63 4.19 2btyA1 ASP 160 HB2 -0.12 -0.05 -0.23 -0.04 2.71 2.27 2btyA1 ASP 160 HB3 -0.25 0.10 0.09 -0.04 2.70 2.60 2btyA1 TYR 161 H 0.02 0.50 0.00 -0.55 8.29 8.26 2btyA1 TYR 161 HA -0.00 0.33 0.94 -0.75 4.56 5.07 2btyA1 TYR 161 HB2 0.00 0.04 0.02 -0.04 3.06 3.09 2btyA1 TYR 161 HB3 -0.00 -0.14 -0.07 -0.04 2.98 2.73 2btyA1 TYR 161 HD2 0.00 0.08 -0.02 -0.04 7.15 7.18 2btyA1 TYR 161 HE2 0.01 -0.08 -0.04 -0.04 6.85 6.69 2btyA1 ILE 162 H 0.13 0.62 0.29 -0.55 8.25 8.74 2btyA1 ILE 162 HA 0.03 0.32 0.87 -0.75 4.18 4.65 2btyA1 ILE 162 HB 0.02 -0.08 -0.01 -0.04 1.89 1.77 2btyA1 ILE 162 HG12 -0.03 0.09 -0.02 -0.04 1.49 1.49 2btyA1 ILE 162 HG13 -0.00 0.15 -0.15 -0.04 1.21 1.17 2btyA1 ILE 162 HG23 -0.02 -0.04 -0.26 -0.04 0.93 0.57 2btyA1 ILE 162 HD13 -0.06 -0.05 -0.05 -0.04 0.88 0.68 2btyA1 PRO 163 HA 0.02 0.25 0.66 -0.51 4.44 4.86 2btyA1 PRO 163 HB2 0.01 -0.09 0.02 -0.04 2.28 2.19 2btyA1 PRO 163 HB3 0.01 -0.03 0.01 -0.04 2.02 1.97 2btyA1 PRO 163 HG2 0.01 0.01 0.08 -0.04 2.03 2.08 2btyA1 PRO 163 HG3 0.03 0.05 -0.03 -0.04 2.03 2.05 2btyA1 PRO 163 HD2 0.01 0.04 0.37 -0.04 3.68 4.07 2btyA1 PRO 163 HD3 0.03 0.49 0.30 -0.04 3.65 4.43 2btyA1 VAL 164 H 0.03 0.49 0.32 -0.55 8.24 8.54 2btyA1 VAL 164 HA 0.09 0.15 0.85 -0.75 4.13 4.47 2btyA1 VAL 164 HB 0.05 -0.09 0.15 -0.04 2.12 2.19 2btyA1 VAL 164 HG13 0.13 -0.01 -0.09 -0.04 0.97 0.96 2btyA1 VAL 164 HG23 0.03 0.03 -0.22 -0.04 0.95 0.75 2btyA1 ILE 165 H 0.08 1.01 0.31 -0.55 8.25 9.11 2btyA1 ILE 165 HA 0.04 0.23 0.81 -0.75 4.18 4.51 2btyA1 ILE 165 HB -0.00 -0.03 0.06 -0.04 1.89 1.88 2btyA1 ILE 165 HG12 0.01 -0.04 -0.23 -0.04 1.49 1.18 2btyA1 ILE 165 HG13 0.03 0.08 -0.24 -0.04 1.21 1.04 2btyA1 ILE 165 HG23 -0.02 -0.04 -0.34 -0.04 0.93 0.49 2btyA1 ILE 165 HD13 -0.00 -0.00 -0.19 -0.04 0.88 0.65 2btyA1 ALA 166 H 0.02 0.37 0.43 -0.55 8.40 8.66 2btyA1 ALA 166 HA -0.45 0.21 0.76 -0.75 4.34 4.11 2btyA1 ALA 166 HB3 0.07 -0.02 0.09 -0.04 1.41 1.52 2btyA1 PRO 167 HA -0.05 0.07 0.34 -0.51 4.44 4.29 2btyA1 PRO 167 HB2 -0.06 -0.01 0.24 -0.04 2.28 2.41 2btyA1 PRO 167 HB3 -0.05 -0.04 0.03 -0.04 2.02 1.93 2btyA1 PRO 167 HG2 -0.13 0.04 0.23 -0.04 2.03 2.12 2btyA1 PRO 167 HG3 -0.13 -0.01 0.05 -0.04 2.03 1.90 2btyA1 PRO 167 HD2 -0.22 0.02 0.24 -0.04 3.68 3.68 2btyA1 PRO 167 HD3 -0.56 0.32 0.47 -0.04 3.65 3.84 2btyA1 VAL 168 H -0.01 0.47 -0.06 -0.55 8.24 8.08 2btyA1 VAL 168 HA 0.03 0.25 1.13 -0.75 4.13 4.79 2btyA1 VAL 168 HB 0.01 -0.08 0.16 -0.04 2.12 2.17 2btyA1 VAL 168 HG13 0.04 0.04 -0.12 -0.04 0.97 0.88 2btyA1 VAL 168 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.71 2btyA1 GLY 169 H 0.05 0.22 0.06 -0.55 8.43 8.21 2btyA1 GLY 169 HA2 0.01 0.09 0.49 -0.51 4.01 4.09 2btyA1 GLY 169 HA3 0.01 0.01 0.20 -0.51 4.01 3.71 2btyA1 ILE 170 H -0.02 0.73 0.34 -0.55 8.25 8.74 2btyA1 ILE 170 HA 0.05 0.16 0.90 -0.75 4.18 4.53 2btyA1 ILE 170 HB 0.00 -0.07 -0.14 -0.04 1.89 1.64 2btyA1 ILE 170 HG12 0.00 0.13 -0.17 -0.04 1.49 1.41 2btyA1 ILE 170 HG13 0.02 0.00 -0.16 -0.04 1.21 1.03 2btyA1 ILE 170 HG23 -0.01 0.04 -0.05 -0.04 0.93 0.87 2btyA1 ILE 170 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.79 2btyA1 GLY 171 H 0.01 0.46 0.10 -0.55 8.43 8.45 2btyA1 GLY 171 HA2 -0.18 0.42 1.00 -0.51 4.01 4.74 2btyA1 GLY 171 HA3 -0.22 -0.06 0.36 -0.51 4.01 3.58 2btyA1 GLU 172 H -0.06 0.21 0.17 -0.55 8.60 8.37 2btyA1 GLU 172 HA -0.01 0.11 0.27 -0.75 4.29 3.91 2btyA1 GLU 172 HB2 -0.01 -0.06 0.07 -0.04 2.09 2.05 2btyA1 GLU 172 HB3 -0.00 0.06 0.05 -0.04 1.99 2.05 2btyA1 GLU 172 HG2 -0.04 -0.04 0.11 -0.04 2.34 2.33 2btyA1 GLU 172 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 2btyA1 ASP 173 H 0.03 -0.05 -0.33 -0.55 8.40 7.50 2btyA1 ASP 173 HA 0.04 0.10 0.42 -0.75 4.63 4.44 2btyA1 ASP 173 HB2 0.12 0.02 -0.02 -0.04 2.71 2.79 2btyA1 ASP 173 HB3 0.08 0.04 0.08 -0.04 2.70 2.86 2btyA1 GLY 174 H 0.08 -0.08 -0.06 -0.55 8.43 7.83 2btyA1 GLY 174 HA2 0.02 0.10 0.24 -0.51 4.01 3.86 2btyA1 GLY 174 HA3 0.02 0.17 0.73 -0.51 4.01 4.42 2btyA1 HIS 175 H 0.23 -0.08 0.09 -0.55 8.41 8.10 2btyA1 HIS 175 HA -0.01 0.15 0.63 -0.75 4.63 4.64 2btyA1 HIS 175 HB2 0.11 -0.03 0.06 -0.04 3.26 3.36 2btyA1 HIS 175 HB3 0.30 -0.01 -0.05 -0.04 3.20 3.40 2btyA1 HIS 175 HD2 -0.08 0.02 -0.02 -0.04 6.97 6.83 2btyA1 HIS 175 HE1 -0.76 -0.02 0.03 -0.04 7.75 6.96 2btyA1 SER 176 H -0.10 0.11 0.17 -0.55 8.46 8.10 2btyA1 SER 176 HA 0.19 0.24 0.70 -0.75 4.49 4.86 2btyA1 SER 176 HB2 0.05 -0.00 -0.06 -0.04 3.95 3.90 2btyA1 SER 176 HB3 0.01 0.05 0.06 -0.04 3.93 4.01 2btyA1 TYR 177 H 0.29 0.54 0.08 -0.55 8.29 8.64 2btyA1 TYR 177 HA 0.12 0.27 0.83 -0.75 4.56 5.02 2btyA1 TYR 177 HB2 0.05 -0.07 -0.30 -0.04 3.06 2.70 2btyA1 TYR 177 HB3 0.06 -0.02 -0.41 -0.04 2.98 2.56 2btyA1 TYR 177 HD2 0.08 -0.08 -0.98 -0.04 7.15 6.13 2btyA1 TYR 177 HE2 0.11 -0.07 -0.17 -0.04 6.85 6.68 2btyA1 ASN 178 H 0.10 0.81 0.36 -0.55 8.53 9.25 2btyA1 ASN 178 HA 0.05 0.14 0.79 -0.75 4.76 4.99 2btyA1 ASN 178 HB2 0.03 0.01 0.09 -0.04 2.88 2.97 2btyA1 ASN 178 HB3 0.03 -0.06 0.17 -0.04 2.79 2.89 2btyA1 ASN 178 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.87 2btyA1 ASN 178 HD22 -0.01 -0.03 -0.07 -0.04 7.74 7.60 2btyA1 ILE 179 H 0.02 0.59 0.36 -0.55 8.25 8.67 2btyA1 ILE 179 HA 0.03 0.23 1.08 -0.75 4.18 4.77 2btyA1 ILE 179 HB 0.01 0.08 -0.07 -0.04 1.89 1.87 2btyA1 ILE 179 HG12 0.05 0.11 -0.44 -0.04 1.49 1.17 2btyA1 ILE 179 HG13 0.07 -0.05 -0.63 -0.04 1.21 0.56 2btyA1 ILE 179 HG23 0.00 0.03 -0.12 -0.04 0.93 0.81 2btyA1 ILE 179 HD13 0.01 -0.01 -0.32 -0.04 0.88 0.52 2btyA1 ASN 180 H -0.00 0.22 0.16 -0.55 8.53 8.36 2btyA1 ASN 180 HA -0.02 0.05 0.52 -0.75 4.76 4.56 2btyA1 ASN 180 HB2 -0.02 0.12 0.15 -0.04 2.88 3.09 2btyA1 ASN 180 HB3 -0.01 0.01 0.22 -0.04 2.79 2.96 2btyA1 ASN 180 HD21 -0.02 0.02 0.01 -0.04 7.03 7.00 2btyA1 ASN 180 HD22 -0.02 0.08 0.04 -0.04 7.74 7.80 2btyA1 ALA 181 H -0.03 0.17 0.24 -0.55 8.40 8.23 2btyA1 ALA 181 HA -0.04 0.11 0.29 -0.75 4.34 3.95 2btyA1 ALA 181 HB3 -0.04 0.04 -0.04 -0.04 1.41 1.33 2btyA1 ASP 182 H -0.02 0.03 -0.24 -0.55 8.40 7.63 2btyA1 ASP 182 HA -0.01 0.12 0.33 -0.75 4.63 4.32 2btyA1 ASP 182 HB2 -0.01 -0.07 -0.01 -0.04 2.71 2.58 2btyA1 ASP 182 HB3 -0.01 0.10 -0.09 -0.04 2.70 2.66 2btyA1 THR 183 H -0.01 0.06 -0.23 -0.55 8.28 7.55 2btyA1 THR 183 HA -0.01 0.11 0.39 -0.75 4.39 4.13 2btyA1 THR 183 HB -0.01 0.03 0.07 -0.04 4.32 4.37 2btyA1 THR 183 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 2btyA1 ALA 184 H -0.01 0.62 -0.12 -0.55 8.40 8.33 2btyA1 ALA 184 HA -0.01 0.00 0.26 -0.75 4.34 3.83 2btyA1 ALA 184 HB3 -0.02 0.01 -0.07 -0.04 1.41 1.29 2btyA1 ALA 185 H -0.01 0.77 -0.12 -0.55 8.40 8.49 2btyA1 ALA 185 HA 0.00 0.01 0.26 -0.75 4.34 3.85 2btyA1 ALA 185 HB3 0.01 0.00 -0.03 -0.04 1.41 1.35 2btyA1 ALA 186 H -0.01 0.42 -0.38 -0.55 8.40 7.89 2btyA1 ALA 186 HA -0.01 0.04 0.42 -0.75 4.34 4.04 2btyA1 ALA 186 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 2btyA1 GLU 187 H -0.01 0.74 -0.03 -0.55 8.60 8.76 2btyA1 GLU 187 HA -0.01 0.06 0.46 -0.75 4.29 4.05 2btyA1 GLU 187 HB2 -0.01 0.07 0.14 -0.04 2.09 2.25 2btyA1 GLU 187 HB3 -0.01 -0.04 -0.07 -0.04 1.99 1.83 2btyA1 GLU 187 HG2 -0.01 0.06 -0.05 -0.04 2.34 2.30 2btyA1 GLU 187 HG3 -0.01 -0.11 -0.08 -0.04 2.34 2.10 2btyA1 ILE 188 H -0.01 0.61 -0.04 -0.55 8.25 8.26 2btyA1 ILE 188 HA -0.01 0.02 0.29 -0.75 4.18 3.73 2btyA1 ILE 188 HB -0.02 -0.02 -0.04 -0.04 1.89 1.77 2btyA1 ILE 188 HG12 -0.01 0.07 -0.06 -0.04 1.49 1.45 2btyA1 ILE 188 HG13 -0.02 0.06 -0.63 -0.04 1.21 0.59 2btyA1 ILE 188 HG23 -0.01 0.07 -0.09 -0.04 0.93 0.85 2btyA1 ILE 188 HD13 -0.01 -0.02 -0.16 -0.04 0.88 0.65 2btyA1 ALA 189 H -0.01 0.39 -0.38 -0.55 8.40 7.86 2btyA1 ALA 189 HA -0.00 0.01 0.32 -0.75 4.34 3.92 2btyA1 ALA 189 HB3 -0.00 0.03 0.05 -0.04 1.41 1.46 2btyA1 LYS 190 H -0.00 0.39 -0.30 -0.55 8.42 7.95 2btyA1 LYS 190 HA 0.00 0.09 0.44 -0.75 4.32 4.10 2btyA1 LYS 190 HB2 -0.00 0.07 0.26 -0.04 1.87 2.16 2btyA1 LYS 190 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 2btyA1 LYS 190 HG2 0.00 0.07 0.05 -0.04 1.46 1.53 2btyA1 LYS 190 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.43 2btyA1 LYS 190 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 2btyA1 LYS 190 HD3 -0.00 0.05 -0.12 -0.04 1.68 1.57 2btyA1 LYS 190 HE2 -0.01 -0.01 -0.23 -0.04 2.99 2.71 2btyA1 LYS 190 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 2btyA1 SER 191 H -0.00 0.55 0.03 -0.55 8.46 8.49 2btyA1 SER 191 HA 0.01 0.01 0.37 -0.75 4.49 4.14 2btyA1 SER 191 HB2 -0.00 -0.07 0.12 -0.04 3.95 3.96 2btyA1 SER 191 HB3 -0.01 0.07 0.10 -0.04 3.93 4.05 2btyA1 LEU 192 H -0.00 0.27 -0.55 -0.55 8.37 7.54 2btyA1 LEU 192 HA 0.04 0.10 0.75 -0.75 4.35 4.48 2btyA1 LEU 192 HB2 -0.01 -0.03 -0.05 -0.04 1.64 1.50 2btyA1 LEU 192 HB3 -0.03 -0.01 0.03 -0.04 1.64 1.58 2btyA1 LEU 192 HG -0.08 0.04 -0.10 -0.04 1.64 1.46 2btyA1 LEU 192 HD13 -0.07 -0.04 -0.15 -0.04 0.93 0.64 2btyA1 LEU 192 HD23 -0.37 -0.01 -0.06 -0.04 0.89 0.41 2btyA1 MET 193 H 0.02 0.31 -0.30 -0.55 8.47 7.95 2btyA1 MET 193 HA 0.02 -0.03 0.24 -0.75 4.52 4.00 2btyA1 MET 193 HB2 0.04 0.07 0.04 -0.04 2.15 2.26 2btyA1 MET 193 HB3 0.03 0.04 0.21 -0.04 2.03 2.27 2btyA1 MET 193 HG2 0.02 0.22 0.09 -0.04 2.63 2.92 2btyA1 MET 193 HG3 0.04 -0.07 -0.21 -0.04 2.56 2.28 2btyA1 MET 193 HE3 0.03 -0.03 0.01 -0.04 2.10 2.07 2btyA1 ALA 194 H 0.02 0.36 -0.04 -0.55 8.40 8.19 2btyA1 ALA 194 HA 0.05 0.08 0.37 -0.75 4.34 4.08 2btyA1 ALA 194 HB3 0.03 -0.01 0.04 -0.04 1.41 1.44 2btyA1 GLU 195 H 0.10 0.29 0.38 -0.55 8.60 8.83 2btyA1 GLU 195 HA 0.06 0.09 0.64 -0.75 4.29 4.32 2btyA1 GLU 195 HB2 0.15 -0.01 0.23 -0.04 2.09 2.42 2btyA1 GLU 195 HB3 0.24 0.07 0.15 -0.04 1.99 2.41 2btyA1 GLU 195 HG2 0.23 0.03 -0.03 -0.04 2.34 2.54 2btyA1 GLU 195 HG3 0.01 -0.05 -0.12 -0.04 2.34 2.13 2btyA1 LYS 196 H -0.00 0.34 0.19 -0.55 8.42 8.39 2btyA1 LYS 196 HA -0.13 0.43 0.87 -0.75 4.32 4.73 2btyA1 LYS 196 HB2 -1.14 -0.07 -0.05 -0.04 1.87 0.57 2btyA1 LYS 196 HB3 -0.45 -0.08 -0.10 -0.04 1.79 1.12 2btyA1 LYS 196 HG2 -0.21 0.13 -0.10 -0.04 1.46 1.24 2btyA1 LYS 196 HG3 -0.58 -0.02 -0.49 -0.04 1.46 0.33 2btyA1 LYS 196 HD2 -2.04 -0.05 -0.17 -0.04 1.69 -0.61 2btyA1 LYS 196 HD3 -0.83 -0.08 -0.18 -0.04 1.68 0.55 2btyA1 LYS 196 HE2 -1.24 0.03 -0.14 -0.04 2.99 1.61 2btyA1 LYS 196 HE3 -0.72 0.01 -0.12 -0.04 2.99 2.12 2btyA1 LEU 197 H -0.06 0.58 0.35 -0.55 8.37 8.69 2btyA1 LEU 197 HA -0.02 0.26 0.90 -0.75 4.35 4.73 2btyA1 LEU 197 HB2 -0.02 0.06 -0.01 -0.04 1.64 1.63 2btyA1 LEU 197 HB3 -0.03 -0.02 0.12 -0.04 1.64 1.67 2btyA1 LEU 197 HG -0.01 -0.10 -0.40 -0.04 1.64 1.08 2btyA1 LEU 197 HD13 0.00 0.06 -0.17 -0.04 0.93 0.78 2btyA1 LEU 197 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 2btyA1 ILE 198 H -0.01 0.85 0.34 -0.55 8.25 8.88 2btyA1 ILE 198 HA 0.01 0.18 1.14 -0.75 4.18 4.76 2btyA1 ILE 198 HB 0.01 -0.05 0.09 -0.04 1.89 1.91 2btyA1 ILE 198 HG12 -0.23 0.05 -0.20 -0.04 1.49 1.06 2btyA1 ILE 198 HG13 -0.19 -0.06 -0.46 -0.04 1.21 0.46 2btyA1 ILE 198 HG23 0.00 -0.02 -0.20 -0.04 0.93 0.67 2btyA1 ILE 198 HD13 -0.25 0.01 -0.20 -0.04 0.88 0.40 2btyA1 LEU 199 H 0.02 0.81 0.37 -0.55 8.37 9.03 2btyA1 LEU 199 HA 0.03 0.12 1.05 -0.75 4.35 4.79 2btyA1 LEU 199 HB2 0.00 -0.00 0.19 -0.04 1.64 1.79 2btyA1 LEU 199 HB3 0.00 -0.08 -0.03 -0.04 1.64 1.50 2btyA1 LEU 199 HG -0.00 0.09 -0.18 -0.04 1.64 1.51 2btyA1 LEU 199 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.77 2btyA1 LEU 199 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 2btyA1 LEU 200 H 0.03 0.52 0.27 -0.55 8.37 8.65 2btyA1 LEU 200 HA 0.02 0.20 0.75 -0.75 4.35 4.56 2btyA1 LEU 200 HB2 -0.01 -0.16 0.34 -0.04 1.64 1.76 2btyA1 LEU 200 HB3 -0.02 -0.12 0.12 -0.04 1.64 1.58 2btyA1 LEU 200 HG 0.11 0.17 -0.03 -0.04 1.64 1.85 2btyA1 LEU 200 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.85 2btyA1 LEU 200 HD23 0.09 0.01 -0.19 -0.04 0.89 0.75 2btyA1 THR 201 H -0.01 0.73 0.39 -0.55 8.28 8.84 2btyA1 THR 201 HA -0.04 0.15 0.95 -0.75 4.39 4.70 2btyA1 THR 201 HB -0.02 -0.19 0.23 -0.04 4.32 4.30 2btyA1 THR 201 HG23 -0.01 0.06 -0.16 -0.04 1.22 1.07 2btyA1 ASP 202 H -0.02 0.18 0.21 -0.55 8.40 8.22 2btyA1 ASP 202 HA -0.03 0.10 0.91 -0.75 4.63 4.86 2btyA1 ASP 202 HB2 -0.03 0.03 0.11 -0.04 2.71 2.78 2btyA1 ASP 202 HB3 -0.02 0.10 0.17 -0.04 2.70 2.90 2btyA1 VAL 203 H -0.01 0.05 0.06 -0.55 8.24 7.79 2btyA1 VAL 203 HA -0.00 0.25 0.88 -0.75 4.13 4.50 2btyA1 VAL 203 HB -0.00 0.06 0.08 -0.04 2.12 2.22 2btyA1 VAL 203 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.82 2btyA1 VAL 203 HG23 -0.01 -0.03 -0.00 -0.04 0.95 0.87 2btyA1 ASP 204 H 0.00 0.19 0.08 -0.55 8.40 8.13 2btyA1 ASP 204 HA 0.01 -0.02 0.35 -0.75 4.63 4.22 2btyA1 ASP 204 HB2 0.01 -0.02 -0.01 -0.04 2.71 2.64 2btyA1 ASP 204 HB3 0.01 0.14 0.04 -0.04 2.70 2.85 2btyA1 GLY 205 H 0.00 0.07 -0.48 -0.55 8.43 7.48 2btyA1 GLY 205 HA2 0.00 0.07 0.14 -0.51 4.01 3.71 2btyA1 GLY 205 HA3 0.00 0.22 0.75 -0.51 4.01 4.47 2btyA1 VAL 206 H -0.00 0.30 0.10 -0.55 8.24 8.09 2btyA1 VAL 206 HA -0.00 0.05 0.75 -0.75 4.13 4.18 2btyA1 VAL 206 HB -0.01 0.08 0.12 -0.04 2.12 2.27 2btyA1 VAL 206 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.76 2btyA1 VAL 206 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.85 2btyA1 LEU 207 H -0.00 0.14 0.11 -0.55 8.37 8.07 2btyA1 LEU 207 HA 0.00 0.36 0.72 -0.75 4.35 4.68 2btyA1 LEU 207 HB2 -0.00 -0.01 -0.01 -0.04 1.64 1.58 2btyA1 LEU 207 HB3 0.00 -0.10 -0.23 -0.04 1.64 1.27 2btyA1 LEU 207 HG 0.00 -0.01 -0.31 -0.04 1.64 1.28 2btyA1 LEU 207 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 2btyA1 LEU 207 HD23 0.00 0.02 -0.53 -0.04 0.89 0.34 2btyA1 LYS 208 H 0.00 0.55 0.06 -0.55 8.42 8.48 2btyA1 LYS 208 HA -0.00 0.14 0.80 -0.75 4.32 4.51 2btyA1 LYS 208 HB2 -0.00 0.03 -0.20 -0.04 1.87 1.66 2btyA1 LYS 208 HB3 0.00 0.04 0.11 -0.04 1.79 1.90 2btyA1 LYS 208 HG2 0.00 0.00 -0.12 -0.04 1.46 1.30 2btyA1 LYS 208 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 2btyA1 LYS 208 HD2 -0.00 0.00 -0.05 -0.04 1.69 1.60 2btyA1 LYS 208 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 2btyA1 LYS 208 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2btyA1 LYS 208 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2btyA1 ASP 209 H 0.00 0.20 0.07 -0.55 8.40 8.12 2btyA1 ASP 209 HA 0.00 0.04 0.32 -0.75 4.63 4.24 2btyA1 ASP 209 HB2 0.00 -0.01 -0.12 -0.04 2.71 2.53 2btyA1 ASP 209 HB3 0.00 0.17 0.22 -0.04 2.70 3.06 2btyA1 GLY 210 H 0.00 0.04 -0.18 -0.55 8.43 7.74 2btyA1 GLY 210 HA2 0.00 -0.04 0.21 -0.51 4.01 3.68 2btyA1 GLY 210 HA3 0.00 0.13 0.36 -0.51 4.01 3.99 2btyA1 LYS 211 H 0.00 0.27 -0.69 -0.55 8.42 7.45 2btyA1 LYS 211 HA 0.00 0.16 0.91 -0.75 4.32 4.64 2btyA1 LYS 211 HB2 0.00 0.03 -0.04 -0.04 1.87 1.83 2btyA1 LYS 211 HB3 0.00 0.12 0.07 -0.04 1.79 1.93 2btyA1 LYS 211 HG2 0.01 0.21 -0.30 -0.04 1.46 1.33 2btyA1 LYS 211 HG3 0.01 -0.04 -0.00 -0.04 1.46 1.38 2btyA1 LYS 211 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 2btyA1 LYS 211 HD3 0.00 -0.04 -0.10 -0.04 1.68 1.50 2btyA1 LYS 211 HE2 0.01 0.17 -0.01 -0.04 2.99 3.12 2btyA1 LYS 211 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2btyA1 LEU 212 H 0.01 0.16 0.06 -0.55 8.37 8.04 2btyA1 LEU 212 HA 0.00 0.01 0.27 -0.75 4.35 3.88 2btyA1 LEU 212 HB2 0.01 -0.08 -0.08 -0.04 1.64 1.45 2btyA1 LEU 212 HB3 0.01 0.01 -0.00 -0.04 1.64 1.62 2btyA1 LEU 212 HG 0.01 0.09 -0.68 -0.04 1.64 1.01 2btyA1 LEU 212 HD13 0.01 -0.04 -0.36 -0.04 0.93 0.50 2btyA1 LEU 212 HD23 0.01 -0.00 -0.27 -0.04 0.89 0.60 2btyA1 ILE 213 H 0.00 0.50 0.19 -0.55 8.25 8.39 2btyA1 ILE 213 HA 0.00 0.08 0.81 -0.75 4.18 4.32 2btyA1 ILE 213 HB -0.00 0.00 0.11 -0.04 1.89 1.96 2btyA1 ILE 213 HG12 -0.00 -0.00 -0.06 -0.04 1.49 1.39 2btyA1 ILE 213 HG13 -0.00 0.06 -0.09 -0.04 1.21 1.14 2btyA1 ILE 213 HG23 -0.00 -0.03 -0.14 -0.04 0.93 0.71 2btyA1 ILE 213 HD13 -0.00 -0.02 -0.16 -0.04 0.88 0.65 2btyA1 SER 214 H 0.00 0.13 0.11 -0.55 8.46 8.16 2btyA1 SER 214 HA 0.01 0.25 0.52 -0.75 4.49 4.51 2btyA1 SER 214 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 2btyA1 SER 214 HB3 0.01 -0.11 0.20 -0.04 3.93 3.99 2btyA1 THR 215 H -0.00 0.05 0.08 -0.55 8.28 7.86 2btyA1 THR 215 HA -0.02 0.39 1.15 -0.75 4.39 5.15 2btyA1 THR 215 HB -0.00 -0.09 0.03 -0.04 4.32 4.22 2btyA1 THR 215 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 2btyA1 LEU 216 H -0.03 0.54 0.34 -0.55 8.37 8.67 2btyA1 LEU 216 HA -0.02 0.03 0.67 -0.75 4.35 4.28 2btyA1 LEU 216 HB2 -0.03 0.02 -0.22 -0.04 1.64 1.36 2btyA1 LEU 216 HB3 -0.02 -0.00 -0.20 -0.04 1.64 1.37 2btyA1 LEU 216 HG -0.01 0.19 -0.02 -0.04 1.64 1.75 2btyA1 LEU 216 HD13 -0.02 -0.01 -0.26 -0.04 0.93 0.60 2btyA1 LEU 216 HD23 -0.01 -0.05 -0.29 -0.04 0.89 0.50 2btyA1 THR 217 H -0.01 0.03 0.16 -0.55 8.28 7.92 2btyA1 THR 217 HA -0.02 0.60 0.80 -0.75 4.39 5.01 2btyA1 THR 217 HB -0.01 0.02 0.15 -0.04 4.32 4.44 2btyA1 THR 217 HG23 -0.01 0.06 0.02 -0.04 1.22 1.25 2btyA1 PRO 218 HA -0.02 0.08 0.33 -0.51 4.44 4.31 2btyA1 PRO 218 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.27 2btyA1 PRO 218 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 2btyA1 PRO 218 HG2 -0.01 0.13 -0.00 -0.04 2.03 2.10 2btyA1 PRO 218 HG3 -0.02 0.11 -0.03 -0.04 2.03 2.04 2btyA1 PRO 218 HD2 -0.01 0.04 0.13 -0.04 3.68 3.80 2btyA1 PRO 218 HD3 -0.02 0.28 -0.14 -0.04 3.65 3.73 2btyA1 ASP 219 H -0.01 0.16 -0.22 -0.55 8.40 7.78 2btyA1 ASP 219 HA -0.01 0.08 0.40 -0.75 4.63 4.36 2btyA1 ASP 219 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.71 2btyA1 ASP 219 HB3 -0.00 0.05 -0.03 -0.04 2.70 2.68 2btyA1 GLU 220 H -0.01 0.08 -0.12 -0.55 8.60 8.01 2btyA1 GLU 220 HA -0.01 0.05 0.34 -0.75 4.29 3.91 2btyA1 GLU 220 HB2 -0.01 -0.00 0.13 -0.04 2.09 2.16 2btyA1 GLU 220 HB3 -0.01 0.07 0.07 -0.04 1.99 2.08 2btyA1 GLU 220 HG2 -0.00 0.04 0.06 -0.04 2.34 2.40 2btyA1 GLU 220 HG3 -0.01 -0.08 0.12 -0.04 2.34 2.33 2btyA1 ALA 221 H -0.01 0.41 -0.66 -0.55 8.40 7.59 2btyA1 ALA 221 HA -0.01 0.05 0.46 -0.75 4.34 4.08 2btyA1 ALA 221 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.38 2btyA1 GLU 222 H -0.01 0.54 0.06 -0.55 8.60 8.65 2btyA1 GLU 222 HA -0.01 0.05 0.59 -0.75 4.29 4.17 2btyA1 GLU 222 HB2 -0.01 0.13 0.21 -0.04 2.09 2.38 2btyA1 GLU 222 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.93 2btyA1 GLU 222 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.29 2btyA1 GLU 222 HG3 -0.01 0.10 0.00 -0.04 2.34 2.39 2btyA1 GLU 223 H -0.01 0.56 -0.17 -0.55 8.60 8.44 2btyA1 GLU 223 HA -0.00 0.04 0.53 -0.75 4.29 4.09 2btyA1 GLU 223 HB2 -0.00 0.01 0.07 -0.04 2.09 2.12 2btyA1 GLU 223 HB3 -0.00 0.13 0.06 -0.04 1.99 2.13 2btyA1 GLU 223 HG2 -0.00 0.02 0.04 -0.04 2.34 2.36 2btyA1 GLU 223 HG3 -0.00 -0.00 0.16 -0.04 2.34 2.45 2btyA1 LEU 224 H -0.00 0.26 -0.89 -0.55 8.37 7.19 2btyA1 LEU 224 HA -0.00 0.18 0.92 -0.75 4.35 4.70 2btyA1 LEU 224 HB2 -0.01 0.17 0.06 -0.04 1.64 1.82 2btyA1 LEU 224 HB3 -0.00 -0.10 -0.00 -0.04 1.64 1.50 2btyA1 LEU 224 HG -0.01 0.34 -0.09 -0.04 1.64 1.84 2btyA1 LEU 224 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 2btyA1 LEU 224 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2btyA1 ILE 225 H -0.00 0.27 0.01 -0.55 8.25 7.98 2btyA1 ILE 225 HA -0.00 0.14 0.66 -0.75 4.18 4.22 2btyA1 ILE 225 HB -0.00 0.10 0.20 -0.04 1.89 2.14 2btyA1 ILE 225 HG12 -0.00 -0.04 -0.03 -0.04 1.49 1.38 2btyA1 ILE 225 HG13 -0.00 0.07 0.01 -0.04 1.21 1.25 2btyA1 ILE 225 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.79 2btyA1 ILE 225 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.84 2btyA1 ARG 226 H -0.00 0.41 0.12 -0.55 8.46 8.43 2btyA1 ARG 226 HA -0.00 0.10 0.48 -0.75 4.34 4.17 2btyA1 ARG 226 HB2 -0.00 0.01 0.09 -0.04 1.90 1.96 2btyA1 ARG 226 HB3 -0.00 -0.07 0.21 -0.04 1.80 1.90 2btyA1 ARG 226 HG2 -0.00 0.00 -0.38 -0.04 1.67 1.25 2btyA1 ARG 226 HG3 -0.00 -0.00 -0.02 -0.04 1.67 1.60 2btyA1 ARG 226 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2btyA1 ARG 226 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2btyA1 ASP 227 H -0.00 0.10 -0.50 -0.55 8.40 7.45 2btyA1 ASP 227 HA -0.00 0.06 0.33 -0.75 4.63 4.27 2btyA1 ASP 227 HB2 -0.00 0.26 0.22 -0.04 2.71 3.14 2btyA1 ASP 227 HB3 -0.00 -0.13 0.09 -0.04 2.70 2.62 2btyA1 GLY 228 H -0.00 0.06 -1.04 -0.55 8.43 6.90 2btyA1 GLY 228 HA2 -0.00 0.10 0.19 -0.51 4.01 3.79 2btyA1 GLY 228 HA3 -0.00 0.11 0.52 -0.51 4.01 4.13 2btyA1 THR 229 H -0.00 0.14 -0.13 -0.55 8.28 7.73 2btyA1 THR 229 HA -0.00 0.06 0.50 -0.75 4.39 4.19 2btyA1 THR 229 HB -0.00 -0.01 0.09 -0.04 4.32 4.35 2btyA1 THR 229 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.23 2btyA1 VAL 230 H -0.00 0.56 0.04 -0.55 8.24 8.29 2btyA1 VAL 230 HA -0.00 0.05 0.67 -0.75 4.13 4.09 2btyA1 VAL 230 HB -0.00 -0.01 -0.10 -0.04 2.12 1.96 2btyA1 VAL 230 HG13 -0.00 -0.02 -0.32 -0.04 0.97 0.59 2btyA1 VAL 230 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.75 2btyA1 THR 231 H -0.00 0.16 0.14 -0.55 8.28 8.03 2btyA1 THR 231 HA 0.00 0.25 0.82 -0.75 4.39 4.71 2btyA1 THR 231 HB 0.00 -0.05 0.10 -0.04 4.32 4.33 2btyA1 THR 231 HG23 0.00 0.07 -0.40 -0.04 1.22 0.85 2btyA1 GLY 232 H 0.01 0.21 0.15 -0.55 8.43 8.26 2btyA1 GLY 232 HA2 0.01 0.11 0.37 -0.51 4.01 3.99 2btyA1 GLY 232 HA3 0.01 0.03 0.46 -0.51 4.01 3.99 2btyA1 GLY 233 H 0.00 0.16 0.22 -0.55 8.43 8.28 2btyA1 GLY 233 HA2 0.00 0.08 0.40 -0.51 4.01 3.98 2btyA1 GLY 233 HA3 -0.00 0.02 0.38 -0.51 4.01 3.90 2btyA1 MET 234 H -0.00 0.33 -0.28 -0.55 8.47 7.97 2btyA1 MET 234 HA -0.01 -0.01 0.43 -0.75 4.52 4.18 2btyA1 MET 234 HB2 -0.00 -0.03 0.12 -0.04 2.15 2.19 2btyA1 MET 234 HB3 -0.00 0.13 0.06 -0.04 2.03 2.17 2btyA1 MET 234 HG2 -0.00 0.06 0.05 -0.04 2.63 2.69 2btyA1 MET 234 HG3 -0.01 -0.01 -0.02 -0.04 2.56 2.49 2btyA1 MET 234 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 2btyA1 ILE 235 H -0.00 0.56 -0.51 -0.55 8.25 7.75 2btyA1 ILE 235 HA -0.00 0.05 0.32 -0.75 4.18 3.79 2btyA1 ILE 235 HB 0.00 0.09 0.03 -0.04 1.89 1.98 2btyA1 ILE 235 HG12 0.00 0.07 -0.19 -0.04 1.49 1.33 2btyA1 ILE 235 HG13 0.00 -0.13 -0.37 -0.04 1.21 0.67 2btyA1 ILE 235 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.74 2btyA1 ILE 235 HD13 0.01 0.01 0.03 -0.04 0.88 0.88 2btyA1 PRO 236 HA -0.01 0.08 0.37 -0.51 4.44 4.38 2btyA1 PRO 236 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 2btyA1 PRO 236 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 2btyA1 PRO 236 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.02 2btyA1 PRO 236 HG3 -0.00 0.05 0.02 -0.04 2.03 2.06 2btyA1 PRO 236 HD2 -0.00 0.34 -0.12 -0.04 3.68 3.86 2btyA1 PRO 236 HD3 0.00 0.20 0.08 -0.04 3.65 3.90 2btyA1 LYS 237 H -0.01 0.32 -0.42 -0.55 8.42 7.76 2btyA1 LYS 237 HA -0.01 0.02 0.40 -0.75 4.32 3.98 2btyA1 LYS 237 HB2 -0.01 0.09 0.14 -0.04 1.87 2.05 2btyA1 LYS 237 HB3 -0.01 0.02 -0.04 -0.04 1.79 1.71 2btyA1 LYS 237 HG2 -0.01 -0.07 -0.03 -0.04 1.46 1.30 2btyA1 LYS 237 HG3 -0.01 0.25 0.04 -0.04 1.46 1.70 2btyA1 LYS 237 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.63 2btyA1 LYS 237 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.58 2btyA1 LYS 237 HE2 -0.01 -0.03 -0.14 -0.04 2.99 2.77 2btyA1 LYS 237 HE3 -0.02 -0.09 -0.03 -0.04 2.99 2.82 2btyA1 VAL 238 H -0.01 0.63 0.05 -0.55 8.24 8.35 2btyA1 VAL 238 HA -0.02 0.01 0.31 -0.75 4.13 3.68 2btyA1 VAL 238 HB -0.01 0.07 0.06 -0.04 2.12 2.20 2btyA1 VAL 238 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 2btyA1 VAL 238 HG23 -0.01 0.08 0.06 -0.04 0.95 1.04 2btyA1 GLU 239 H -0.01 0.42 -0.64 -0.55 8.60 7.83 2btyA1 GLU 239 HA -0.01 0.00 0.34 -0.75 4.29 3.87 2btyA1 GLU 239 HB2 -0.00 0.37 0.13 -0.04 2.09 2.54 2btyA1 GLU 239 HB3 -0.01 0.10 0.09 -0.04 1.99 2.13 2btyA1 GLU 239 HG2 -0.00 -0.03 -0.06 -0.04 2.34 2.20 2btyA1 GLU 239 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.28 2btyA1 CYS 240 H -0.01 0.54 -0.01 -0.55 8.50 8.48 2btyA1 CYS 240 HA -0.01 -0.01 0.41 -0.75 4.58 4.22 2btyA1 CYS 240 HB2 -0.01 0.09 0.18 -0.04 2.97 3.19 2btyA1 CYS 240 HB3 -0.01 -0.00 -0.10 -0.04 2.97 2.82 2btyA1 ALA 241 H -0.02 0.61 -0.22 -0.55 8.40 8.23 2btyA1 ALA 241 HA -0.03 0.03 0.33 -0.75 4.34 3.92 2btyA1 ALA 241 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 2btyA1 VAL 242 H -0.02 0.64 -0.10 -0.55 8.24 8.22 2btyA1 VAL 242 HA -0.02 -0.02 0.38 -0.75 4.13 3.71 2btyA1 VAL 242 HB -0.01 0.13 0.16 -0.04 2.12 2.37 2btyA1 VAL 242 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.73 2btyA1 VAL 242 HG23 -0.01 -0.00 0.01 -0.04 0.95 0.91 2btyA1 SER 243 H -0.01 0.55 -0.11 -0.55 8.46 8.34 2btyA1 SER 243 HA -0.01 -0.01 0.35 -0.75 4.49 4.07 2btyA1 SER 243 HB2 -0.01 -0.00 0.09 -0.04 3.95 4.00 2btyA1 SER 243 HB3 -0.01 0.07 0.13 -0.04 3.93 4.09 2btyA1 ALA 244 H -0.01 0.69 -0.18 -0.55 8.40 8.35 2btyA1 ALA 244 HA -0.01 0.02 0.38 -0.75 4.34 3.98 2btyA1 ALA 244 HB3 -0.02 0.00 0.06 -0.04 1.41 1.41 2btyA1 VAL 245 H -0.02 0.58 -0.06 -0.55 8.24 8.18 2btyA1 VAL 245 HA -0.02 0.31 0.38 -0.75 4.13 4.05 2btyA1 VAL 245 HB -0.02 -0.02 0.13 -0.04 2.12 2.17 2btyA1 VAL 245 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.79 2btyA1 VAL 245 HG23 -0.04 0.07 -0.02 -0.04 0.95 0.91 2btyA1 ARG 246 H -0.01 0.55 -0.11 -0.55 8.46 8.33 2btyA1 ARG 246 HA -0.00 0.03 0.55 -0.75 4.34 4.17 2btyA1 ARG 246 HB2 -0.01 0.10 0.10 -0.04 1.90 2.06 2btyA1 ARG 246 HB3 -0.00 -0.05 0.05 -0.04 1.80 1.76 2btyA1 ARG 246 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.62 2btyA1 ARG 246 HG3 -0.01 -0.00 0.04 -0.04 1.67 1.66 2btyA1 ARG 246 HD2 -0.01 0.02 -0.11 -0.04 3.22 3.09 2btyA1 ARG 246 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.14 2btyA1 GLY 247 H -0.00 0.37 -0.33 -0.55 8.43 7.92 2btyA1 GLY 247 HA2 0.00 -0.01 0.51 -0.51 4.01 4.00 2btyA1 GLY 247 HA3 0.00 -0.04 0.37 -0.51 4.01 3.83 2btyA1 GLY 248 H 0.00 0.31 -0.51 -0.55 8.43 7.68 2btyA1 GLY 248 HA2 0.01 -0.04 0.25 -0.51 4.01 3.73 2btyA1 GLY 248 HA3 0.01 0.19 0.96 -0.51 4.01 4.66 2btyA1 VAL 249 H -0.00 0.39 -0.01 -0.55 8.24 8.07 2btyA1 VAL 249 HA 0.01 0.35 0.43 -0.75 4.13 4.16 2btyA1 VAL 249 HB -0.02 -0.11 -0.38 -0.04 2.12 1.57 2btyA1 VAL 249 HG13 -0.03 -0.06 -0.45 -0.04 0.97 0.39 2btyA1 VAL 249 HG23 -0.00 -0.00 -0.25 -0.04 0.95 0.65 2btyA1 GLY 250 H 0.01 0.50 0.24 -0.55 8.43 8.63 2btyA1 GLY 250 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 2btyA1 GLY 250 HA3 0.02 0.08 0.48 -0.51 4.01 4.08 2btyA1 ALA 251 H -0.05 0.18 -0.18 -0.55 8.40 7.80 2btyA1 ALA 251 HA -0.09 0.13 0.54 -0.75 4.34 4.16 2btyA1 ALA 251 HB3 -0.14 0.04 -0.02 -0.04 1.41 1.25 2btyA1 VAL 252 H -0.17 0.49 0.35 -0.55 8.24 8.36 2btyA1 VAL 252 HA -0.06 0.25 1.19 -0.75 4.13 4.76 2btyA1 VAL 252 HB -0.04 0.01 0.12 -0.04 2.12 2.16 2btyA1 VAL 252 HG13 -0.05 0.03 -0.06 -0.04 0.97 0.85 2btyA1 VAL 252 HG23 -0.06 -0.06 -0.14 -0.04 0.95 0.65 2btyA1 HIS 253 H 0.06 0.54 0.42 -0.55 8.41 8.88 2btyA1 HIS 253 HA -0.06 0.37 1.14 -0.75 4.63 5.33 2btyA1 HIS 253 HB2 -0.11 -0.11 0.06 -0.04 3.26 3.06 2btyA1 HIS 253 HB3 -0.08 -0.02 -0.10 -0.04 3.20 2.96 2btyA1 HIS 253 HD2 -0.25 -0.01 -0.27 -0.04 6.97 6.40 2btyA1 HIS 253 HE1 -0.12 0.11 -0.13 -0.04 7.75 7.56 2btyA1 ILE 254 H 0.01 0.88 0.33 -0.55 8.25 8.92 2btyA1 ILE 254 HA 0.01 0.21 1.02 -0.75 4.18 4.68 2btyA1 ILE 254 HB -0.01 -0.02 0.23 -0.04 1.89 2.05 2btyA1 ILE 254 HG12 -0.01 -0.02 -0.09 -0.04 1.49 1.34 2btyA1 ILE 254 HG13 -0.02 0.04 -0.30 -0.04 1.21 0.90 2btyA1 ILE 254 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 2btyA1 ILE 254 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 2btyA1 ILE 255 H 0.02 0.46 0.17 -0.55 8.25 8.35 2btyA1 ILE 255 HA 0.02 0.37 0.97 -0.75 4.18 4.79 2btyA1 ILE 255 HB 0.03 0.00 -0.06 -0.04 1.89 1.82 2btyA1 ILE 255 HG12 0.03 0.06 -0.22 -0.04 1.49 1.32 2btyA1 ILE 255 HG13 0.03 -0.12 -0.43 -0.04 1.21 0.65 2btyA1 ILE 255 HG23 0.04 0.00 -0.35 -0.04 0.93 0.57 2btyA1 ILE 255 HD13 0.03 -0.00 -0.37 -0.04 0.88 0.49 2btyA1 ASN 256 H 0.02 0.30 0.08 -0.55 8.53 8.38 2btyA1 ASN 256 HA 0.00 0.07 0.39 -0.75 4.76 4.47 2btyA1 ASN 256 HB2 0.01 0.08 -0.08 -0.04 2.88 2.84 2btyA1 ASN 256 HB3 0.01 0.00 0.09 -0.04 2.79 2.86 2btyA1 ASN 256 HD21 -0.00 0.20 -0.24 -0.04 7.03 6.95 2btyA1 ASN 256 HD22 0.00 -0.03 -0.45 -0.04 7.74 7.22 2btyA1 GLY 257 H -0.01 0.54 0.29 -0.55 8.43 8.71 2btyA1 GLY 257 HA2 0.01 0.10 0.29 -0.51 4.01 3.91 2btyA1 GLY 257 HA3 -0.04 -0.10 0.34 -0.51 4.01 3.70 2btyA1 GLY 258 H -0.01 0.06 -0.49 -0.55 8.43 7.45 2btyA1 GLY 258 HA2 -0.02 0.07 0.40 -0.51 4.01 3.96 2btyA1 GLY 258 HA3 -0.01 0.01 0.18 -0.51 4.01 3.68 2btyA1 LEU 259 H 0.01 0.41 -0.31 -0.55 8.37 7.93 2btyA1 LEU 259 HA 0.02 0.07 0.59 -0.75 4.35 4.27 2btyA1 LEU 259 HB2 0.02 -0.07 0.04 -0.04 1.64 1.60 2btyA1 LEU 259 HB3 0.03 0.10 0.11 -0.04 1.64 1.83 2btyA1 LEU 259 HG 0.05 0.13 -0.40 -0.04 1.64 1.39 2btyA1 LEU 259 HD13 0.04 -0.03 0.01 -0.04 0.93 0.90 2btyA1 LEU 259 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.84 2btyA1 GLU 260 H 0.02 0.14 0.11 -0.55 8.60 8.33 2btyA1 GLU 260 HA -0.05 0.02 0.39 -0.75 4.29 3.89 2btyA1 GLU 260 HB2 0.06 0.01 0.08 -0.04 2.09 2.21 2btyA1 GLU 260 HB3 -0.03 0.04 -0.02 -0.04 1.99 1.94 2btyA1 GLU 260 HG2 -0.03 0.04 -0.09 -0.04 2.34 2.21 2btyA1 GLU 260 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 2btyA1 HIS 261 H -0.20 0.14 0.14 -0.55 8.41 7.95 2btyA1 HIS 261 HA 0.06 0.03 0.28 -0.75 4.63 4.25 2btyA1 HIS 261 HB2 0.04 0.23 -0.18 -0.04 3.26 3.31 2btyA1 HIS 261 HB3 0.04 -0.05 0.14 -0.04 3.20 3.29 2btyA1 HIS 261 HD2 0.02 0.01 -0.17 -0.04 6.97 6.79 2btyA1 HIS 261 HE1 -0.02 0.04 0.00 -0.04 7.75 7.73 2btyA1 ALA 262 H 0.08 0.36 -0.26 -0.55 8.40 8.04 2btyA1 ALA 262 HA 0.07 0.10 0.21 -0.75 4.34 3.97 2btyA1 ALA 262 HB3 0.06 0.01 -0.06 -0.04 1.41 1.38 2btyA1 ILE 263 H 0.11 0.08 -0.23 -0.55 8.25 7.66 2btyA1 ILE 263 HA 0.01 0.08 0.25 -0.75 4.18 3.77 2btyA1 ILE 263 HB 0.09 -0.02 -0.04 -0.04 1.89 1.87 2btyA1 ILE 263 HG12 0.10 0.03 -0.12 -0.04 1.49 1.46 2btyA1 ILE 263 HG13 0.18 -0.12 -0.06 -0.04 1.21 1.17 2btyA1 ILE 263 HG23 0.04 0.04 -0.21 -0.04 0.93 0.77 2btyA1 ILE 263 HD13 0.27 0.02 -0.10 -0.04 0.88 1.04 2btyA1 LEU 264 H 0.15 0.01 -0.36 -0.55 8.37 7.62 2btyA1 LEU 264 HA 0.25 0.11 0.32 -0.75 4.35 4.28 2btyA1 LEU 264 HB2 0.18 -0.08 0.06 -0.04 1.64 1.75 2btyA1 LEU 264 HB3 0.13 0.10 0.05 -0.04 1.64 1.88 2btyA1 LEU 264 HG 0.08 0.03 -0.13 -0.04 1.64 1.58 2btyA1 LEU 264 HD13 0.13 0.01 -0.03 -0.04 0.93 0.99 2btyA1 LEU 264 HD23 -0.12 -0.00 -0.05 -0.04 0.89 0.67 2btyA1 LEU 265 H 0.11 0.57 -0.19 -0.55 8.37 8.31 2btyA1 LEU 265 HA 0.09 0.07 0.27 -0.75 4.35 4.03 2btyA1 LEU 265 HB2 0.07 0.04 -0.00 -0.04 1.64 1.70 2btyA1 LEU 265 HB3 0.06 -0.04 -0.12 -0.04 1.64 1.49 2btyA1 LEU 265 HG 0.09 -0.02 -0.04 -0.04 1.64 1.63 2btyA1 LEU 265 HD13 0.08 -0.01 -0.15 -0.04 0.93 0.81 2btyA1 LEU 265 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 2btyA1 GLU 266 H 0.01 0.41 -0.32 -0.55 8.60 8.15 2btyA1 GLU 266 HA -0.03 -0.08 0.48 -0.75 4.29 3.90 2btyA1 GLU 266 HB2 -0.03 -0.09 -0.04 -0.04 2.09 1.89 2btyA1 GLU 266 HB3 -0.12 0.05 0.01 -0.04 1.99 1.89 2btyA1 GLU 266 HG2 -0.21 -0.08 -0.18 -0.04 2.34 1.83 2btyA1 GLU 266 HG3 -0.29 0.15 -0.26 -0.04 2.34 1.90 2btyA1 ILE 267 H -0.10 0.47 -0.15 -0.55 8.25 7.91 2btyA1 ILE 267 HA -0.36 0.11 0.42 -0.75 4.18 3.59 2btyA1 ILE 267 HB -0.31 0.01 0.05 -0.04 1.89 1.60 2btyA1 ILE 267 HG12 -0.17 0.10 0.02 -0.04 1.49 1.40 2btyA1 ILE 267 HG13 -0.03 -0.05 -0.10 -0.04 1.21 0.99 2btyA1 ILE 267 HG23 -0.63 0.00 -0.19 -0.04 0.93 0.07 2btyA1 ILE 267 HD13 -0.59 -0.01 -0.18 -0.04 0.88 0.07 2btyA1 PHE 268 H 0.07 0.49 -0.10 -0.55 8.34 8.24 2btyA1 PHE 268 HA 0.12 0.27 0.81 -0.75 4.62 5.06 2btyA1 PHE 268 HB2 0.07 0.05 0.08 -0.04 3.15 3.31 2btyA1 PHE 268 HB3 0.12 -0.08 0.18 -0.04 3.06 3.24 2btyA1 PHE 268 HD2 0.13 0.03 -0.01 -0.04 7.28 7.39 2btyA1 PHE 268 HE2 0.13 -0.02 -0.18 -0.04 7.38 7.27 2btyA1 PHE 268 HZ 0.13 0.06 -0.13 -0.04 7.32 7.33 2btyA1 SER 269 H -0.03 0.46 -0.42 -0.55 8.46 7.93 2btyA1 SER 269 HA 0.20 0.10 0.62 -0.75 4.49 4.66 2btyA1 SER 269 HB2 0.09 -0.13 0.07 -0.04 3.95 3.94 2btyA1 SER 269 HB3 0.11 0.02 -0.19 -0.04 3.93 3.83 2btyA1 ARG 270 H 0.17 0.08 0.11 -0.55 8.46 8.26 2btyA1 ARG 270 HA 0.27 0.20 0.45 -0.75 4.34 4.52 2btyA1 ARG 270 HB2 0.15 0.05 0.11 -0.04 1.90 2.18 2btyA1 ARG 270 HB3 0.10 -0.10 0.14 -0.04 1.80 1.89 2btyA1 ARG 270 HG2 0.09 -0.01 -0.21 -0.04 1.67 1.51 2btyA1 ARG 270 HG3 0.15 0.06 0.03 -0.04 1.67 1.87 2btyA1 ARG 270 HD2 0.05 0.01 0.01 -0.04 3.22 3.25 2btyA1 ARG 270 HD3 0.05 -0.05 -0.02 -0.04 3.22 3.16 2btyA1 LYS 271 H 0.07 -0.00 0.01 -0.55 8.42 7.94 2btyA1 LYS 271 HA 0.05 0.09 0.48 -0.75 4.32 4.19 2btyA1 LYS 271 HB2 0.04 -0.01 0.08 -0.04 1.87 1.95 2btyA1 LYS 271 HB3 0.04 0.02 0.03 -0.04 1.79 1.84 2btyA1 LYS 271 HG2 0.04 0.02 0.01 -0.04 1.46 1.49 2btyA1 LYS 271 HG3 0.05 -0.07 0.05 -0.04 1.46 1.45 2btyA1 LYS 271 HD2 0.03 0.00 0.01 -0.04 1.69 1.70 2btyA1 LYS 271 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 2btyA1 LYS 271 HE2 0.03 0.00 0.00 -0.04 2.99 2.98 2btyA1 LYS 271 HE3 0.03 -0.01 0.01 -0.04 2.99 2.99 2btyA1 GLY 272 H 0.04 -0.02 -0.30 -0.55 8.43 7.61 2btyA1 GLY 272 HA2 0.01 0.19 0.26 -0.51 4.01 3.96 2btyA1 GLY 272 HA3 0.03 0.14 0.50 -0.51 4.01 4.17 2btyA1 ILE 273 H 0.02 0.07 0.03 -0.55 8.25 7.82 2btyA1 ILE 273 HA 0.03 0.24 0.78 -0.75 4.18 4.47 2btyA1 ILE 273 HB 0.03 -0.07 0.15 -0.04 1.89 1.95 2btyA1 ILE 273 HG12 0.04 0.01 -0.12 -0.04 1.49 1.37 2btyA1 ILE 273 HG13 0.02 -0.00 -0.17 -0.04 1.21 1.03 2btyA1 ILE 273 HG23 0.04 0.01 -0.27 -0.04 0.93 0.67 2btyA1 ILE 273 HD13 0.03 -0.01 -0.24 -0.04 0.88 0.62 2btyA1 GLY 274 H 0.03 0.23 0.04 -0.55 8.43 8.19 2btyA1 GLY 274 HA2 0.02 0.20 0.66 -0.51 4.01 4.38 2btyA1 GLY 274 HA3 0.03 -0.06 0.48 -0.51 4.01 3.94 2btyA1 THR 275 H 0.02 0.52 0.39 -0.55 8.28 8.66 2btyA1 THR 275 HA -0.00 0.51 1.20 -0.75 4.39 5.34 2btyA1 THR 275 HB -0.01 -0.16 0.25 -0.04 4.32 4.36 2btyA1 THR 275 HG23 -0.03 0.02 -0.24 -0.04 1.22 0.93 2btyA1 MET 276 H -0.04 0.74 0.39 -0.55 8.47 9.01 2btyA1 MET 276 HA -0.28 0.21 1.18 -0.75 4.52 4.88 2btyA1 MET 276 HB2 -0.12 -0.03 -0.03 -0.04 2.15 1.93 2btyA1 MET 276 HB3 -0.08 0.05 0.19 -0.04 2.03 2.15 2btyA1 MET 276 HG2 -0.22 -0.05 -0.44 -0.04 2.63 1.88 2btyA1 MET 276 HG3 -0.78 0.02 -0.13 -0.04 2.56 1.62 2btyA1 MET 276 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.00 2btyA1 ILE 277 H -0.20 0.65 0.35 -0.55 8.25 8.49 2btyA1 ILE 277 HA -0.07 0.28 1.02 -0.75 4.18 4.65 2btyA1 ILE 277 HB -0.09 -0.05 0.14 -0.04 1.89 1.86 2btyA1 ILE 277 HG12 -0.04 -0.01 -0.20 -0.04 1.49 1.20 2btyA1 ILE 277 HG13 -0.07 -0.03 -0.28 -0.04 1.21 0.79 2btyA1 ILE 277 HG23 -0.04 -0.01 -0.35 -0.04 0.93 0.48 2btyA1 ILE 277 HD13 -0.04 -0.03 -0.11 -0.04 0.88 0.66 2btyA1 LYS 278 H -0.05 0.59 0.41 -0.55 8.42 8.82 2btyA1 LYS 278 HA -0.05 0.09 0.62 -0.75 4.32 4.22 2btyA1 LYS 278 HB2 -0.03 0.15 0.27 -0.04 1.87 2.22 2btyA1 LYS 278 HB3 -0.09 0.00 -0.03 -0.04 1.79 1.63 2btyA1 LYS 278 HG2 -0.05 -0.12 -0.09 -0.04 1.46 1.17 2btyA1 LYS 278 HG3 -0.02 0.15 -0.21 -0.04 1.46 1.35 2btyA1 LYS 278 HD2 0.01 0.06 -0.02 -0.04 1.69 1.70 2btyA1 LYS 278 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.59 2btyA1 LYS 278 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.86 2btyA1 LYS 278 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 2btyA1 GLU 279 H -0.01 0.25 0.19 -0.55 8.60 8.47 2btyA1 GLU 279 HA -0.01 -0.11 0.56 -0.75 4.29 3.98 2btyA1 GLU 279 HB2 0.00 0.13 0.11 -0.04 2.09 2.29 2btyA1 GLU 279 HB3 0.00 -0.06 0.21 -0.04 1.99 2.11 2btyA1 GLU 279 HG2 -0.01 0.05 0.08 -0.04 2.34 2.43 2btyA1 GLU 279 HG3 -0.00 0.09 0.07 -0.04 2.34 2.45 2btyA1 LEU 280 H -0.00 0.01 0.22 -0.55 8.37 8.05 2btyA1 LEU 280 HA 0.00 0.15 0.61 -0.75 4.35 4.36 2btyA1 LEU 280 HB2 0.00 -0.03 0.11 -0.04 1.64 1.68 2btyA1 LEU 280 HB3 0.01 0.01 0.07 -0.04 1.64 1.69 2btyA1 LEU 280 HG -0.00 -0.07 0.09 -0.04 1.64 1.62 2btyA1 LEU 280 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2btyA1 LEU 280 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 2btyA1 GLU 281 H 0.01 0.20 0.19 -0.55 8.60 8.46 2btyA1 GLU 281 HA 0.01 -0.06 0.15 -0.75 4.29 3.65 2btyA1 GLU 281 HB2 0.02 -0.06 0.11 -0.04 2.09 2.11 2btyA1 GLU 281 HB3 0.01 0.38 0.34 -0.04 1.99 2.69 2btyA1 GLU 281 HG2 0.02 0.08 -0.36 -0.04 2.34 2.04 2btyA1 GLU 281 HG3 0.02 -0.08 -0.25 -0.04 2.34 1.99 2btyA1 GLY 282 H 0.01 0.12 0.07 -0.55 8.43 8.09 2btyA1 GLY 282 HA2 0.02 0.26 0.67 -0.51 4.01 4.45 2btyA1 GLY 282 HA3 0.01 0.03 0.16 -0.51 4.01 3.70