============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 3 0.840 66.537 -40.690 118.772 -99.200 -91.000 PHE 23 1.000 43.608 -48.147 102.744 -99.200 -91.000 HIS 30 0.900 52.502 -54.319 113.971 -99.200 -91.000 PHE 55 1.000 49.523 -45.516 89.603 -99.200 -91.000 HIS 58 0.900 55.512 -53.488 88.894 -99.200 -91.000 TRP 63 1.040 47.782 -49.140 81.147 -99.200 -91.000 TRP6 63 1.020 46.276 -50.124 79.613 -99.200 -91.000 PHE 105 1.000 44.867 -32.698 98.015 -99.200 -91.000 TYR 112 0.840 54.273 -28.456 105.543 -99.200 -91.000 HIS 119 0.900 52.661 -22.422 116.931 -99.200 -91.000 HIS 120 0.900 48.642 -28.086 114.143 -99.200 -91.000 TYR 125 0.840 47.299 -30.359 118.432 -99.200 -91.000 PHE 129 1.000 54.406 -33.513 108.232 -99.200 -91.000 PHE 137 1.000 61.252 -35.364 87.445 -99.200 -91.000 TYR 142 0.840 64.759 -34.658 98.993 -99.200 -91.000 PHE 167 1.000 70.687 -57.918 107.219 -99.200 -91.000 HIS 173 0.900 69.932 -62.023 96.196 -99.200 -91.000 TYR 180 0.840 76.977 -52.183 107.209 -99.200 -91.000 TYR 185 0.840 74.541 -39.426 107.843 -99.200 -91.000 TYR 207 0.840 70.032 -29.141 106.392 -99.200 -91.000 HIS 212 0.900 67.724 -45.237 115.146 -99.200 -91.000 PHE 214 1.000 62.001 -49.217 112.901 -99.200 -91.000 PHE 216 1.000 55.368 -49.975 111.726 -99.200 -91.000 HIS 230 0.900 72.841 -48.786 120.263 -99.200 -91.000 HIS 244 0.900 77.923 -59.033 119.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jjxA1 ARG 2 HA -0.19 -0.06 0.13 -0.75 4.34 3.47 2jjxA1 ARG 2 HB2 -0.24 -0.01 -0.10 -0.04 1.90 1.51 2jjxA1 ARG 2 HB3 -0.13 0.02 0.07 -0.04 1.80 1.72 2jjxA1 ARG 2 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 2jjxA1 ARG 2 HG3 0.03 -0.04 0.00 -0.04 1.67 1.63 2jjxA1 ARG 2 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 2jjxA1 ARG 2 HD3 0.02 -0.07 0.01 -0.04 3.22 3.14 2jjxA1 PRO 3 HA -0.28 0.41 0.84 -0.51 4.44 4.90 2jjxA1 PRO 3 HB2 -0.08 0.01 0.02 -0.04 2.28 2.20 2jjxA1 PRO 3 HB3 -0.11 0.03 0.06 -0.04 2.02 1.96 2jjxA1 PRO 3 HG2 -0.07 -0.03 0.13 -0.04 2.03 2.02 2jjxA1 PRO 3 HG3 -0.07 -0.02 0.07 -0.04 2.03 1.96 2jjxA1 PRO 3 HD2 -0.12 0.03 0.17 -0.04 3.68 3.71 2jjxA1 PRO 3 HD3 -0.13 0.06 0.13 -0.04 3.65 3.67 2jjxA1 TYR 4 H -0.09 0.27 0.21 -0.55 8.29 8.13 2jjxA1 TYR 4 HA 0.01 0.13 0.93 -0.75 4.56 4.89 2jjxA1 TYR 4 HB2 0.00 -0.02 -0.07 -0.04 3.06 2.93 2jjxA1 TYR 4 HB3 0.03 -0.07 -0.01 -0.04 2.98 2.89 2jjxA1 TYR 4 HD2 -0.00 -0.06 -0.11 -0.04 7.15 6.94 2jjxA1 TYR 4 HE2 -0.05 -0.05 -0.12 -0.04 6.85 6.59 2jjxA1 LYS 5 H 0.14 0.10 0.20 -0.55 8.42 8.30 2jjxA1 LYS 5 HA 0.06 0.24 0.79 -0.75 4.32 4.65 2jjxA1 LYS 5 HB2 0.05 -0.01 0.10 -0.04 1.87 1.97 2jjxA1 LYS 5 HB3 0.04 0.05 0.12 -0.04 1.79 1.95 2jjxA1 LYS 5 HG2 0.04 0.05 -0.09 -0.04 1.46 1.42 2jjxA1 LYS 5 HG3 0.05 -0.01 0.08 -0.04 1.46 1.54 2jjxA1 LYS 5 HD2 0.03 -0.03 0.03 -0.04 1.69 1.67 2jjxA1 LYS 5 HD3 0.03 0.01 0.04 -0.04 1.68 1.71 2jjxA1 LYS 5 HE2 0.02 0.06 0.03 -0.04 2.99 3.06 2jjxA1 LYS 5 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 2jjxA1 ARG 6 H 0.08 0.06 0.19 -0.55 8.46 8.24 2jjxA1 ARG 6 HA 0.05 0.30 1.03 -0.75 4.34 4.96 2jjxA1 ARG 6 HB2 0.04 -0.01 0.10 -0.04 1.90 1.99 2jjxA1 ARG 6 HB3 0.04 -0.11 -0.05 -0.04 1.80 1.64 2jjxA1 ARG 6 HG2 0.04 0.04 0.10 -0.04 1.67 1.80 2jjxA1 ARG 6 HG3 0.04 0.01 -0.04 -0.04 1.67 1.64 2jjxA1 ARG 6 HD2 0.05 -0.12 -0.25 -0.04 3.22 2.85 2jjxA1 ARG 6 HD3 0.06 -0.07 -0.13 -0.04 3.22 3.05 2jjxA1 VAL 7 H 0.04 0.70 0.32 -0.55 8.24 8.75 2jjxA1 VAL 7 HA -0.02 0.11 1.02 -0.75 4.13 4.49 2jjxA1 VAL 7 HB 0.05 0.06 -0.32 -0.04 2.12 1.87 2jjxA1 VAL 7 HG13 0.05 -0.02 -0.27 -0.04 0.97 0.69 2jjxA1 VAL 7 HG23 -0.04 0.01 -0.17 -0.04 0.95 0.70 2jjxA1 LEU 8 H 0.01 0.51 0.37 -0.55 8.37 8.71 2jjxA1 LEU 8 HA 0.07 0.21 1.03 -0.75 4.35 4.91 2jjxA1 LEU 8 HB2 0.04 0.03 0.01 -0.04 1.64 1.67 2jjxA1 LEU 8 HB3 0.02 -0.05 0.20 -0.04 1.64 1.76 2jjxA1 LEU 8 HG 0.00 0.11 -0.09 -0.04 1.64 1.62 2jjxA1 LEU 8 HD13 0.03 -0.03 -0.46 -0.04 0.93 0.44 2jjxA1 LEU 8 HD23 0.16 -0.00 -0.24 -0.04 0.89 0.77 2jjxA1 ILE 9 H 0.06 0.76 0.38 -0.55 8.25 8.91 2jjxA1 ILE 9 HA 0.08 0.25 1.13 -0.75 4.18 4.88 2jjxA1 ILE 9 HB 0.06 0.00 0.19 -0.04 1.89 2.10 2jjxA1 ILE 9 HG12 0.15 -0.01 -0.07 -0.04 1.49 1.52 2jjxA1 ILE 9 HG13 0.08 -0.01 -0.24 -0.04 1.21 0.99 2jjxA1 ILE 9 HG23 0.06 -0.03 -0.20 -0.04 0.93 0.72 2jjxA1 ILE 9 HD13 0.11 0.01 -0.07 -0.04 0.88 0.89 2jjxA1 LYS 10 H 0.01 0.77 0.40 -0.55 8.42 9.04 2jjxA1 LYS 10 HA -0.02 0.21 1.07 -0.75 4.32 4.82 2jjxA1 LYS 10 HB2 -0.02 -0.01 0.02 -0.04 1.87 1.82 2jjxA1 LYS 10 HB3 -0.02 0.08 0.12 -0.04 1.79 1.94 2jjxA1 LYS 10 HG2 -0.05 -0.04 -0.03 -0.04 1.46 1.31 2jjxA1 LYS 10 HG3 -0.07 0.01 -0.42 -0.04 1.46 0.94 2jjxA1 LYS 10 HD2 -0.03 0.06 -0.20 -0.04 1.69 1.48 2jjxA1 LYS 10 HD3 -0.03 0.07 -0.16 -0.04 1.68 1.53 2jjxA1 LYS 10 HE2 -0.02 -0.24 -0.34 -0.04 2.99 2.35 2jjxA1 LYS 10 HE3 -0.03 0.04 -0.10 -0.04 2.99 2.86 2jjxA1 LEU 11 H -0.06 0.80 0.41 -0.55 8.37 8.98 2jjxA1 LEU 11 HA -0.23 0.14 0.86 -0.75 4.35 4.36 2jjxA1 LEU 11 HB2 -0.09 0.11 0.06 -0.04 1.64 1.68 2jjxA1 LEU 11 HB3 -0.11 -0.07 -0.12 -0.04 1.64 1.30 2jjxA1 LEU 11 HG -0.18 0.00 -0.10 -0.04 1.64 1.32 2jjxA1 LEU 11 HD13 -0.83 0.01 -0.00 -0.04 0.93 0.06 2jjxA1 LEU 11 HD23 -0.16 0.02 -0.18 -0.04 0.89 0.52 2jjxA1 SER 12 H -0.12 0.26 0.17 -0.55 8.46 8.22 2jjxA1 SER 12 HA -0.04 0.01 0.65 -0.75 4.49 4.35 2jjxA1 SER 12 HB2 -0.06 0.20 0.16 -0.04 3.95 4.21 2jjxA1 SER 12 HB3 -0.04 -0.12 0.03 -0.04 3.93 3.76 2jjxA1 GLY 13 H -0.03 -0.02 0.21 -0.55 8.43 8.04 2jjxA1 GLY 13 HA2 -0.03 0.29 0.43 -0.51 4.01 4.19 2jjxA1 GLY 13 HA3 -0.04 -0.20 0.18 -0.51 4.01 3.44 2jjxA1 GLY 14 H -0.03 -0.00 -0.24 -0.55 8.43 7.61 2jjxA1 GLY 14 HA2 -0.04 0.14 0.25 -0.51 4.01 3.86 2jjxA1 GLY 14 HA3 -0.02 0.05 0.20 -0.51 4.01 3.73 2jjxA1 ALA 15 H -0.02 0.26 -0.51 -0.55 8.40 7.57 2jjxA1 ALA 15 HA 0.05 0.13 0.51 -0.75 4.34 4.26 2jjxA1 ALA 15 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 2jjxA1 LEU 16 H -0.01 0.40 -0.25 -0.55 8.37 7.96 2jjxA1 LEU 16 HA 0.10 0.10 0.61 -0.75 4.35 4.40 2jjxA1 LEU 16 HB2 -0.07 0.12 0.12 -0.04 1.64 1.76 2jjxA1 LEU 16 HB3 0.14 -0.09 0.11 -0.04 1.64 1.76 2jjxA1 LEU 16 HG 0.11 0.02 -0.05 -0.04 1.64 1.68 2jjxA1 LEU 16 HD13 0.00 -0.06 -0.08 -0.04 0.93 0.75 2jjxA1 LEU 16 HD23 0.14 -0.01 0.00 -0.04 0.89 0.98 2jjxA1 ALA 17 H -0.02 0.21 -0.27 -0.55 8.40 7.77 2jjxA1 ALA 17 HA 0.01 -0.05 0.71 -0.75 4.34 4.25 2jjxA1 ALA 17 HB3 -0.07 0.12 -0.06 -0.04 1.41 1.36 2jjxA1 ASP 18 H 0.02 0.02 -0.10 -0.55 8.40 7.79 2jjxA1 ASP 18 HA 0.02 0.13 0.47 -0.75 4.63 4.50 2jjxA1 ASP 18 HB2 0.02 -0.14 0.14 -0.04 2.71 2.68 2jjxA1 ASP 18 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 2jjxA1 GLN 19 H 0.01 0.00 0.10 -0.55 8.47 8.04 2jjxA1 GLN 19 HA 0.00 0.23 0.62 -0.75 4.36 4.47 2jjxA1 GLN 19 HB2 0.01 0.05 0.00 -0.04 2.15 2.17 2jjxA1 GLN 19 HB3 0.01 0.00 -0.02 -0.04 2.02 1.96 2jjxA1 GLN 19 HG2 0.01 0.08 -0.10 -0.04 2.40 2.35 2jjxA1 GLN 19 HG3 0.01 0.03 -0.00 -0.04 2.39 2.38 2jjxA1 GLN 19 HE21 0.01 0.00 0.11 -0.04 6.97 7.05 2jjxA1 GLN 19 HE22 0.01 0.10 0.04 -0.04 7.69 7.80 2jjxA1 THR 20 H 0.01 -0.14 0.02 -0.55 8.28 7.62 2jjxA1 THR 20 HA 0.01 0.06 0.24 -0.75 4.39 3.94 2jjxA1 THR 20 HB 0.01 -0.23 0.12 -0.04 4.32 4.19 2jjxA1 THR 20 HG23 0.01 0.04 -0.03 -0.04 1.22 1.19 2jjxA1 GLY 21 H 0.01 -0.03 -0.05 -0.55 8.43 7.82 2jjxA1 GLY 21 HA2 0.01 0.11 0.59 -0.51 4.01 4.22 2jjxA1 GLY 21 HA3 0.02 -0.04 0.38 -0.51 4.01 3.86 2jjxA1 ASN 22 H 0.01 0.13 0.08 -0.55 8.53 8.20 2jjxA1 ASN 22 HA -0.01 0.05 0.08 -0.75 4.76 4.11 2jjxA1 ASN 22 HB2 0.01 0.23 -0.17 -0.04 2.88 2.91 2jjxA1 ASN 22 HB3 -0.01 0.02 -0.04 -0.04 2.79 2.72 2jjxA1 ASN 22 HD21 -0.01 -0.09 -0.00 -0.04 7.03 6.88 2jjxA1 ASN 22 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.64 2jjxA1 SER 23 H -0.09 0.29 0.14 -0.55 8.46 8.25 2jjxA1 SER 23 HA -0.25 0.11 0.32 -0.75 4.49 3.91 2jjxA1 SER 23 HB2 0.15 -0.04 0.17 -0.04 3.95 4.20 2jjxA1 SER 23 HB3 0.03 0.02 -0.03 -0.04 3.93 3.91 2jjxA1 PHE 24 H 0.23 0.24 0.16 -0.55 8.34 8.41 2jjxA1 PHE 24 HA 0.03 0.32 0.83 -0.75 4.62 5.05 2jjxA1 PHE 24 HB2 0.02 -0.01 -0.03 -0.04 3.15 3.09 2jjxA1 PHE 24 HB3 0.03 0.01 -0.05 -0.04 3.06 3.01 2jjxA1 PHE 24 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 2jjxA1 PHE 24 HE2 0.02 0.00 -0.06 -0.04 7.38 7.30 2jjxA1 PHE 24 HZ 0.01 -0.02 -0.19 -0.04 7.32 7.09 2jjxA1 ASN 25 H 0.17 0.69 0.26 -0.55 8.53 9.10 2jjxA1 ASN 25 HA 0.09 0.16 0.86 -0.75 4.76 5.10 2jjxA1 ASN 25 HB2 0.06 -0.10 -0.05 -0.04 2.88 2.74 2jjxA1 ASN 25 HB3 0.07 0.13 0.10 -0.04 2.79 3.06 2jjxA1 ASN 25 HD21 0.03 0.07 0.03 -0.04 7.03 7.12 2jjxA1 ASN 25 HD22 0.04 0.05 0.04 -0.04 7.74 7.83 2jjxA1 SER 26 H 0.07 0.26 0.11 -0.55 8.46 8.35 2jjxA1 SER 26 HA 0.07 0.09 0.47 -0.75 4.49 4.37 2jjxA1 SER 26 HB2 0.03 0.08 0.05 -0.04 3.95 4.07 2jjxA1 SER 26 HB3 0.03 0.07 0.08 -0.04 3.93 4.07 2jjxA1 LYS 27 H 0.06 0.02 -0.31 -0.55 8.42 7.63 2jjxA1 LYS 27 HA 0.05 0.18 0.51 -0.75 4.32 4.31 2jjxA1 LYS 27 HB2 0.04 -0.09 0.08 -0.04 1.87 1.87 2jjxA1 LYS 27 HB3 0.04 0.08 -0.02 -0.04 1.79 1.84 2jjxA1 LYS 27 HG2 0.03 -0.04 0.00 -0.04 1.46 1.41 2jjxA1 LYS 27 HG3 0.02 0.05 0.01 -0.04 1.46 1.50 2jjxA1 LYS 27 HD2 0.02 0.05 0.00 -0.04 1.69 1.72 2jjxA1 LYS 27 HD3 0.04 0.01 0.06 -0.04 1.68 1.75 2jjxA1 LYS 27 HE2 0.03 -0.10 -0.13 -0.04 2.99 2.75 2jjxA1 LYS 27 HE3 0.02 0.05 -0.04 -0.04 2.99 2.98 2jjxA1 ARG 28 H 0.08 0.02 -0.15 -0.55 8.46 7.85 2jjxA1 ARG 28 HA 0.14 0.06 0.43 -0.75 4.34 4.21 2jjxA1 ARG 28 HB2 0.10 0.13 0.07 -0.04 1.90 2.16 2jjxA1 ARG 28 HB3 0.13 0.27 -0.04 -0.04 1.80 2.11 2jjxA1 ARG 28 HG2 0.06 -0.05 -0.07 -0.04 1.67 1.57 2jjxA1 ARG 28 HG3 0.06 -0.16 -0.18 -0.04 1.67 1.36 2jjxA1 ARG 28 HD2 0.06 0.08 -0.63 -0.04 3.22 2.69 2jjxA1 ARG 28 HD3 0.09 0.06 -0.07 -0.04 3.22 3.27 2jjxA1 LEU 29 H 0.12 0.61 0.04 -0.55 8.37 8.59 2jjxA1 LEU 29 HA 0.13 0.03 0.42 -0.75 4.35 4.18 2jjxA1 LEU 29 HB2 0.09 -0.04 0.10 -0.04 1.64 1.76 2jjxA1 LEU 29 HB3 0.07 0.04 -0.08 -0.04 1.64 1.64 2jjxA1 LEU 29 HG 0.11 -0.00 -0.02 -0.04 1.64 1.68 2jjxA1 LEU 29 HD13 0.22 0.03 0.06 -0.04 0.93 1.20 2jjxA1 LEU 29 HD23 0.13 -0.02 -0.14 -0.04 0.89 0.81 2jjxA1 GLU 30 H 0.09 0.29 -0.55 -0.55 8.60 7.88 2jjxA1 GLU 30 HA 0.05 0.06 0.41 -0.75 4.29 4.05 2jjxA1 GLU 30 HB2 0.05 0.09 0.15 -0.04 2.09 2.33 2jjxA1 GLU 30 HB3 0.07 0.14 0.18 -0.04 1.99 2.33 2jjxA1 GLU 30 HG2 0.04 -0.03 -0.17 -0.04 2.34 2.14 2jjxA1 GLU 30 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 2jjxA1 HIS 31 H 0.17 0.42 -0.09 -0.55 8.41 8.36 2jjxA1 HIS 31 HA -0.01 0.02 0.43 -0.75 4.63 4.32 2jjxA1 HIS 31 HB2 0.02 0.02 0.13 -0.04 3.26 3.39 2jjxA1 HIS 31 HB3 0.07 0.13 0.20 -0.04 3.20 3.55 2jjxA1 HIS 31 HD2 0.03 -0.04 -0.18 -0.04 6.97 6.74 2jjxA1 HIS 31 HE1 -0.13 -0.08 -0.13 -0.04 7.75 7.36 2jjxA1 ILE 32 H 0.18 0.61 -0.12 -0.55 8.25 8.37 2jjxA1 ILE 32 HA 0.26 -0.02 0.27 -0.75 4.18 3.93 2jjxA1 ILE 32 HB 0.16 0.10 0.06 -0.04 1.89 2.17 2jjxA1 ILE 32 HG12 0.64 -0.09 -0.07 -0.04 1.49 1.93 2jjxA1 ILE 32 HG13 0.36 0.19 0.04 -0.04 1.21 1.76 2jjxA1 ILE 32 HG23 0.18 -0.02 -0.17 -0.04 0.93 0.88 2jjxA1 ILE 32 HD13 0.14 0.00 -0.24 -0.04 0.88 0.74 2jjxA1 ALA 33 H 0.05 0.48 -0.30 -0.55 8.40 8.09 2jjxA1 ALA 33 HA 0.04 0.01 0.41 -0.75 4.34 4.05 2jjxA1 ALA 33 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 2jjxA1 ASN 34 H -0.04 0.56 -0.16 -0.55 8.53 8.35 2jjxA1 ASN 34 HA -0.03 0.05 0.39 -0.75 4.76 4.41 2jjxA1 ASN 34 HB2 -0.10 0.12 0.22 -0.04 2.88 3.08 2jjxA1 ASN 34 HB3 -0.06 -0.08 0.01 -0.04 2.79 2.62 2jjxA1 ASN 34 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.93 2jjxA1 ASN 34 HD22 0.02 -0.07 -0.03 -0.04 7.74 7.62 2jjxA1 GLU 35 H -0.25 0.63 -0.04 -0.55 8.60 8.40 2jjxA1 GLU 35 HA -0.17 -0.04 0.45 -0.75 4.29 3.78 2jjxA1 GLU 35 HB2 -0.30 0.12 0.01 -0.04 2.09 1.88 2jjxA1 GLU 35 HB3 -0.30 -0.08 -0.06 -0.04 1.99 1.51 2jjxA1 GLU 35 HG2 -1.06 0.24 -0.02 -0.04 2.34 1.46 2jjxA1 GLU 35 HG3 -1.22 0.05 -0.08 -0.04 2.34 1.05 2jjxA1 ILE 36 H 0.01 0.44 -0.41 -0.55 8.25 7.74 2jjxA1 ILE 36 HA 0.07 0.03 0.47 -0.75 4.18 4.00 2jjxA1 ILE 36 HB 0.05 0.14 0.12 -0.04 1.89 2.15 2jjxA1 ILE 36 HG12 0.14 -0.08 -0.05 -0.04 1.49 1.46 2jjxA1 ILE 36 HG13 0.20 0.16 0.03 -0.04 1.21 1.56 2jjxA1 ILE 36 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 2jjxA1 ILE 36 HD13 0.08 -0.04 -0.12 -0.04 0.88 0.76 2jjxA1 LEU 37 H -0.00 0.48 -0.11 -0.55 8.37 8.19 2jjxA1 LEU 37 HA 0.01 0.04 0.41 -0.75 4.35 4.05 2jjxA1 LEU 37 HB2 -0.01 0.04 0.17 -0.04 1.64 1.80 2jjxA1 LEU 37 HB3 -0.00 -0.02 0.05 -0.04 1.64 1.62 2jjxA1 LEU 37 HG 0.00 0.24 0.09 -0.04 1.64 1.93 2jjxA1 LEU 37 HD13 -0.00 -0.00 -0.13 -0.04 0.93 0.76 2jjxA1 LEU 37 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 2jjxA1 SER 38 H -0.03 0.58 -0.11 -0.55 8.46 8.36 2jjxA1 SER 38 HA -0.02 0.01 0.28 -0.75 4.49 4.01 2jjxA1 SER 38 HB2 -0.04 -0.06 0.09 -0.04 3.95 3.90 2jjxA1 SER 38 HB3 -0.05 0.11 0.17 -0.04 3.93 4.12 2jjxA1 ILE 39 H -0.00 0.26 -0.51 -0.55 8.25 7.44 2jjxA1 ILE 39 HA -0.01 0.04 0.30 -0.75 4.18 3.76 2jjxA1 ILE 39 HB 0.03 0.14 0.05 -0.04 1.89 2.07 2jjxA1 ILE 39 HG12 -0.01 0.04 -0.14 -0.04 1.49 1.34 2jjxA1 ILE 39 HG13 -0.01 -0.03 -0.11 -0.04 1.21 1.03 2jjxA1 ILE 39 HG23 0.03 0.01 -0.26 -0.04 0.93 0.67 2jjxA1 ILE 39 HD13 0.05 -0.03 -0.10 -0.04 0.88 0.75 2jjxA1 VAL 40 H 0.01 0.37 0.01 -0.55 8.24 8.08 2jjxA1 VAL 40 HA 0.02 0.30 0.64 -0.75 4.13 4.34 2jjxA1 VAL 40 HB 0.02 0.06 0.13 -0.04 2.12 2.29 2jjxA1 VAL 40 HG13 0.02 0.01 0.13 -0.04 0.97 1.09 2jjxA1 VAL 40 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.77 2jjxA1 ASP 41 H 0.00 0.75 -0.15 -0.55 8.40 8.45 2jjxA1 ASP 41 HA 0.00 0.00 0.44 -0.75 4.63 4.32 2jjxA1 ASP 41 HB2 -0.01 0.18 0.09 -0.04 2.71 2.93 2jjxA1 ASP 41 HB3 -0.01 -0.08 0.07 -0.04 2.70 2.65 2jjxA1 LEU 42 H 0.00 0.33 -0.57 -0.55 8.37 7.58 2jjxA1 LEU 42 HA -0.00 0.05 0.57 -0.75 4.35 4.22 2jjxA1 LEU 42 HB2 -0.00 0.19 0.12 -0.04 1.64 1.91 2jjxA1 LEU 42 HB3 -0.01 -0.03 0.15 -0.04 1.64 1.72 2jjxA1 LEU 42 HG -0.02 -0.06 0.01 -0.04 1.64 1.53 2jjxA1 LEU 42 HD13 -0.01 0.08 -0.10 -0.04 0.93 0.86 2jjxA1 LEU 42 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 2jjxA1 GLY 43 H 0.01 0.80 -0.43 -0.55 8.43 8.26 2jjxA1 GLY 43 HA2 0.01 0.05 0.34 -0.51 4.01 3.91 2jjxA1 GLY 43 HA3 0.01 -0.06 0.34 -0.51 4.01 3.79 2jjxA1 ILE 44 H 0.02 0.09 -0.26 -0.55 8.25 7.55 2jjxA1 ILE 44 HA 0.03 0.19 0.75 -0.75 4.18 4.40 2jjxA1 ILE 44 HB 0.03 0.03 -0.05 -0.04 1.89 1.86 2jjxA1 ILE 44 HG12 0.04 0.19 0.09 -0.04 1.49 1.76 2jjxA1 ILE 44 HG13 0.02 -0.02 -0.11 -0.04 1.21 1.06 2jjxA1 ILE 44 HG23 0.06 -0.03 -0.36 -0.04 0.93 0.56 2jjxA1 ILE 44 HD13 0.03 -0.05 0.00 -0.04 0.88 0.83 2jjxA1 GLU 45 H 0.04 0.74 0.40 -0.55 8.60 9.23 2jjxA1 GLU 45 HA 0.03 0.14 0.90 -0.75 4.29 4.61 2jjxA1 GLU 45 HB2 0.04 -0.16 0.17 -0.04 2.09 2.10 2jjxA1 GLU 45 HB3 0.03 0.07 0.15 -0.04 1.99 2.21 2jjxA1 GLU 45 HG2 0.02 0.06 0.04 -0.04 2.34 2.42 2jjxA1 GLU 45 HG3 0.03 0.12 0.19 -0.04 2.34 2.63 2jjxA1 VAL 46 H 0.04 0.26 0.22 -0.55 8.24 8.20 2jjxA1 VAL 46 HA 0.04 0.28 1.11 -0.75 4.13 4.80 2jjxA1 VAL 46 HB 0.03 -0.00 0.10 -0.04 2.12 2.21 2jjxA1 VAL 46 HG13 0.04 -0.04 -0.24 -0.04 0.97 0.69 2jjxA1 VAL 46 HG23 0.04 0.04 -0.22 -0.04 0.95 0.78 2jjxA1 SER 47 H 0.06 0.55 0.48 -0.55 8.46 9.00 2jjxA1 SER 47 HA -0.07 0.27 0.97 -0.75 4.49 4.91 2jjxA1 SER 47 HB2 0.21 -0.13 0.00 -0.04 3.95 3.99 2jjxA1 SER 47 HB3 0.28 -0.04 0.04 -0.04 3.93 4.17 2jjxA1 ILE 48 H -0.09 0.49 0.43 -0.55 8.25 8.53 2jjxA1 ILE 48 HA 0.05 0.23 1.10 -0.75 4.18 4.80 2jjxA1 ILE 48 HB -0.00 -0.06 0.06 -0.04 1.89 1.84 2jjxA1 ILE 48 HG12 0.03 0.10 -0.26 -0.04 1.49 1.32 2jjxA1 ILE 48 HG13 -0.00 0.05 -0.43 -0.04 1.21 0.79 2jjxA1 ILE 48 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.76 2jjxA1 ILE 48 HD13 0.03 -0.00 -0.14 -0.04 0.88 0.72 2jjxA1 VAL 49 H 0.05 0.75 0.36 -0.55 8.24 8.84 2jjxA1 VAL 49 HA 0.10 0.26 1.00 -0.75 4.13 4.74 2jjxA1 VAL 49 HB 0.03 -0.03 0.14 -0.04 2.12 2.23 2jjxA1 VAL 49 HG13 0.01 -0.03 -0.06 -0.04 0.97 0.84 2jjxA1 VAL 49 HG23 0.13 0.01 -0.12 -0.04 0.95 0.93 2jjxA1 ILE 50 H 0.04 0.30 0.22 -0.55 8.25 8.26 2jjxA1 ILE 50 HA -0.01 0.43 1.16 -0.75 4.18 5.00 2jjxA1 ILE 50 HB 0.03 0.01 -0.06 -0.04 1.89 1.83 2jjxA1 ILE 50 HG12 0.03 -0.06 -0.26 -0.04 1.49 1.16 2jjxA1 ILE 50 HG13 0.05 0.04 -0.03 -0.04 1.21 1.22 2jjxA1 ILE 50 HG23 0.00 -0.04 -0.11 -0.04 0.93 0.75 2jjxA1 ILE 50 HD13 0.04 0.01 -0.21 -0.04 0.88 0.68 2jjxA1 GLY 51 H -0.02 0.26 0.28 -0.55 8.43 8.41 2jjxA1 GLY 51 HA2 0.01 0.17 0.72 -0.51 4.01 4.40 2jjxA1 GLY 51 HA3 -0.01 -0.18 0.50 -0.51 4.01 3.82 2jjxA1 GLY 52 H 0.02 0.18 0.20 -0.55 8.43 8.28 2jjxA1 GLY 52 HA2 0.02 0.31 0.77 -0.51 4.01 4.60 2jjxA1 GLY 52 HA3 0.04 0.18 0.40 -0.51 4.01 4.13 2jjxA1 GLY 53 H -0.01 -0.08 -0.10 -0.55 8.43 7.69 2jjxA1 GLY 53 HA2 -0.02 0.27 0.40 -0.51 4.01 4.15 2jjxA1 GLY 53 HA3 -0.03 -0.04 0.30 -0.51 4.01 3.72 2jjxA1 ASN 54 H -0.07 0.05 -0.37 -0.55 8.53 7.60 2jjxA1 ASN 54 HA -0.06 0.17 0.48 -0.75 4.76 4.59 2jjxA1 ASN 54 HB2 -0.21 0.10 0.16 -0.04 2.88 2.89 2jjxA1 ASN 54 HB3 -0.12 0.07 -0.09 -0.04 2.79 2.61 2jjxA1 ASN 54 HD21 -0.81 -0.07 -0.12 -0.04 7.03 5.99 2jjxA1 ASN 54 HD22 -0.75 0.56 -0.08 -0.04 7.74 7.43 2jjxA1 ILE 55 H -0.01 0.15 -0.40 -0.55 8.25 7.43 2jjxA1 ILE 55 HA -0.00 0.22 0.94 -0.75 4.18 4.58 2jjxA1 ILE 55 HB 0.05 0.03 0.15 -0.04 1.89 2.08 2jjxA1 ILE 55 HG12 -0.06 0.06 -0.10 -0.04 1.49 1.35 2jjxA1 ILE 55 HG13 -0.12 -0.14 -0.25 -0.04 1.21 0.67 2jjxA1 ILE 55 HG23 0.07 -0.00 -0.14 -0.04 0.93 0.82 2jjxA1 ILE 55 HD13 0.06 -0.01 0.04 -0.04 0.88 0.93 2jjxA1 PHE 56 H 0.11 0.38 0.23 -0.55 8.34 8.51 2jjxA1 PHE 56 HA 0.01 0.18 0.86 -0.75 4.62 4.92 2jjxA1 PHE 56 HB2 0.00 0.08 -0.23 -0.04 3.15 2.96 2jjxA1 PHE 56 HB3 -0.00 -0.06 -0.03 -0.04 3.06 2.93 2jjxA1 PHE 56 HD2 0.01 0.04 -0.05 -0.04 7.28 7.25 2jjxA1 PHE 56 HE2 0.03 0.01 -0.01 -0.04 7.38 7.37 2jjxA1 PHE 56 HZ 0.05 -0.07 -0.01 -0.04 7.32 7.25 2jjxA1 ARG 57 H -0.78 0.28 0.20 -0.55 8.46 7.60 2jjxA1 ARG 57 HA -0.29 0.14 0.92 -0.75 4.34 4.36 2jjxA1 ARG 57 HB2 -0.15 0.01 0.07 -0.04 1.90 1.79 2jjxA1 ARG 57 HB3 -0.24 -0.04 0.09 -0.04 1.80 1.57 2jjxA1 ARG 57 HG2 -0.10 0.11 -0.48 -0.04 1.67 1.15 2jjxA1 ARG 57 HG3 -0.06 0.12 -0.16 -0.04 1.67 1.53 2jjxA1 ARG 57 HD2 -0.01 0.11 -0.02 -0.04 3.22 3.26 2jjxA1 ARG 57 HD3 -0.11 -0.07 0.01 -0.04 3.22 3.01 2jjxA1 GLY 58 H -0.24 0.23 0.16 -0.55 8.43 8.03 2jjxA1 GLY 58 HA2 -0.14 0.02 0.38 -0.51 4.01 3.76 2jjxA1 GLY 58 HA3 -0.12 0.11 0.33 -0.51 4.01 3.82 2jjxA1 HIS 59 H -0.20 0.01 -0.71 -0.55 8.41 6.97 2jjxA1 HIS 59 HA -0.05 0.09 0.35 -0.75 4.63 4.27 2jjxA1 HIS 59 HB2 -0.09 -0.03 0.04 -0.04 3.26 3.14 2jjxA1 HIS 59 HB3 -0.04 0.10 -0.02 -0.04 3.20 3.19 2jjxA1 HIS 59 HD2 -0.05 0.04 0.00 -0.04 6.97 6.92 2jjxA1 HIS 59 HE1 -0.02 0.03 -0.00 -0.04 7.75 7.71 2jjxA1 LEU 60 H -0.05 0.35 -0.15 -0.55 8.37 7.97 2jjxA1 LEU 60 HA 0.19 0.17 0.55 -0.75 4.35 4.51 2jjxA1 LEU 60 HB2 0.13 -0.06 0.17 -0.04 1.64 1.84 2jjxA1 LEU 60 HB3 0.45 0.04 -0.11 -0.04 1.64 1.98 2jjxA1 LEU 60 HG 0.28 0.05 0.02 -0.04 1.64 1.95 2jjxA1 LEU 60 HD13 0.30 0.02 -0.04 -0.04 0.93 1.16 2jjxA1 LEU 60 HD23 -0.01 -0.03 0.06 -0.04 0.89 0.87 2jjxA1 ALA 61 H 0.12 0.12 0.01 -0.55 8.40 8.11 2jjxA1 ALA 61 HA 0.28 0.03 0.33 -0.75 4.34 4.22 2jjxA1 ALA 61 HB3 0.16 0.05 0.09 -0.04 1.41 1.67 2jjxA1 GLU 62 H 0.07 0.46 -0.41 -0.55 8.60 8.18 2jjxA1 GLU 62 HA 0.05 0.01 0.40 -0.75 4.29 3.99 2jjxA1 GLU 62 HB2 0.03 -0.05 0.07 -0.04 2.09 2.10 2jjxA1 GLU 62 HB3 0.03 0.13 0.06 -0.04 1.99 2.17 2jjxA1 GLU 62 HG2 -0.01 0.06 -0.15 -0.04 2.34 2.19 2jjxA1 GLU 62 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 2jjxA1 GLU 63 H 0.02 0.25 -0.06 -0.55 8.60 8.27 2jjxA1 GLU 63 HA -0.22 -0.01 0.37 -0.75 4.29 3.68 2jjxA1 GLU 63 HB2 -0.15 0.04 0.26 -0.04 2.09 2.20 2jjxA1 GLU 63 HB3 -0.81 -0.05 0.04 -0.04 1.99 1.14 2jjxA1 GLU 63 HG2 -0.18 -0.05 0.12 -0.04 2.34 2.18 2jjxA1 GLU 63 HG3 -0.05 0.32 0.31 -0.04 2.34 2.88 2jjxA1 TRP 64 H 0.24 0.31 -0.34 -0.55 7.97 7.64 2jjxA1 TRP 64 HA 0.03 0.22 0.90 -0.75 4.62 5.01 2jjxA1 TRP 64 HB2 0.05 -0.08 -0.06 -0.04 3.23 3.10 2jjxA1 TRP 64 HB3 0.03 -0.00 0.11 -0.04 3.23 3.32 2jjxA1 TRP 64 HD1 0.07 -0.03 -0.22 -0.04 7.22 7.00 2jjxA1 TRP 64 HE1 0.05 -0.03 -0.06 -0.04 10.20 10.12 2jjxA1 TRP 64 HE3 0.02 0.02 0.01 -0.04 7.59 7.60 2jjxA1 TRP 64 HZ2 0.02 -0.01 -0.03 -0.04 7.44 7.38 2jjxA1 TRP 64 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 2jjxA1 TRP 64 HH2 0.01 -0.00 -0.02 -0.04 7.19 7.14 2jjxA1 GLY 65 H 0.10 0.37 -0.31 -0.55 8.43 8.04 2jjxA1 GLY 65 HA2 0.08 -0.02 0.34 -0.51 4.01 3.89 2jjxA1 GLY 65 HA3 0.08 -0.02 0.34 -0.51 4.01 3.90 2jjxA1 ILE 66 H 0.16 0.55 0.04 -0.55 8.25 8.45 2jjxA1 ILE 66 HA 0.09 0.14 0.61 -0.75 4.18 4.27 2jjxA1 ILE 66 HB 0.16 -0.15 0.08 -0.04 1.89 1.94 2jjxA1 ILE 66 HG12 0.09 0.08 -0.07 -0.04 1.49 1.56 2jjxA1 ILE 66 HG13 0.21 0.07 -0.18 -0.04 1.21 1.27 2jjxA1 ILE 66 HG23 0.07 0.01 -0.16 -0.04 0.93 0.80 2jjxA1 ILE 66 HD13 0.11 -0.03 -0.07 -0.04 0.88 0.85 2jjxA1 ASP 67 H 0.06 0.20 0.18 -0.55 8.40 8.29 2jjxA1 ASP 67 HA 0.07 0.11 0.38 -0.75 4.63 4.43 2jjxA1 ASP 67 HB2 0.05 0.17 0.19 -0.04 2.71 3.07 2jjxA1 ASP 67 HB3 0.05 -0.15 0.13 -0.04 2.70 2.69 2jjxA1 ARG 68 H 0.08 0.23 0.20 -0.55 8.46 8.42 2jjxA1 ARG 68 HA 0.09 0.07 0.42 -0.75 4.34 4.16 2jjxA1 ARG 68 HB2 0.10 0.09 0.15 -0.04 1.90 2.20 2jjxA1 ARG 68 HB3 0.16 0.01 0.17 -0.04 1.80 2.10 2jjxA1 ARG 68 HG2 0.35 0.06 -0.02 -0.04 1.67 2.02 2jjxA1 ARG 68 HG3 0.15 -0.07 -0.34 -0.04 1.67 1.37 2jjxA1 ARG 68 HD2 0.09 0.03 0.06 -0.04 3.22 3.35 2jjxA1 ARG 68 HD3 0.13 0.07 0.02 -0.04 3.22 3.40 2jjxA1 VAL 69 H 0.09 0.13 -0.20 -0.55 8.24 7.70 2jjxA1 VAL 69 HA -0.12 0.02 0.51 -0.75 4.13 3.78 2jjxA1 VAL 69 HB 0.00 0.04 0.02 -0.04 2.12 2.14 2jjxA1 VAL 69 HG13 -0.14 0.02 0.02 -0.04 0.97 0.83 2jjxA1 VAL 69 HG23 0.03 0.00 0.04 -0.04 0.95 0.98 2jjxA1 GLU 70 H 0.03 0.26 -0.29 -0.55 8.60 8.06 2jjxA1 GLU 70 HA -0.01 0.10 0.46 -0.75 4.29 4.09 2jjxA1 GLU 70 HB2 0.04 0.07 0.10 -0.04 2.09 2.26 2jjxA1 GLU 70 HB3 0.01 0.02 -0.02 -0.04 1.99 1.95 2jjxA1 GLU 70 HG2 0.00 0.06 0.01 -0.04 2.34 2.36 2jjxA1 GLU 70 HG3 0.02 -0.09 0.01 -0.04 2.34 2.23 2jjxA1 ALA 71 H 0.07 0.63 -0.09 -0.55 8.40 8.47 2jjxA1 ALA 71 HA 0.16 0.04 0.41 -0.75 4.34 4.19 2jjxA1 ALA 71 HB3 0.18 0.02 0.01 -0.04 1.41 1.59 2jjxA1 ASP 72 H 0.04 0.49 -0.31 -0.55 8.40 8.07 2jjxA1 ASP 72 HA 0.07 -0.03 0.47 -0.75 4.63 4.39 2jjxA1 ASP 72 HB2 -0.05 0.16 0.19 -0.04 2.71 2.96 2jjxA1 ASP 72 HB3 -0.04 0.06 -0.01 -0.04 2.70 2.67 2jjxA1 ASN 73 H -0.01 0.41 -0.22 -0.55 8.53 8.17 2jjxA1 ASN 73 HA -0.01 0.04 0.33 -0.75 4.76 4.37 2jjxA1 ASN 73 HB2 -0.03 0.17 0.17 -0.04 2.88 3.16 2jjxA1 ASN 73 HB3 -0.02 -0.01 -0.01 -0.04 2.79 2.70 2jjxA1 ASN 73 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.94 2jjxA1 ASN 73 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 2jjxA1 ILE 74 H -0.04 0.36 -0.36 -0.55 8.25 7.66 2jjxA1 ILE 74 HA -0.14 0.09 0.53 -0.75 4.18 3.91 2jjxA1 ILE 74 HB -0.40 0.08 0.15 -0.04 1.89 1.67 2jjxA1 ILE 74 HG12 -0.21 0.01 -0.01 -0.04 1.49 1.24 2jjxA1 ILE 74 HG13 -0.13 0.19 0.04 -0.04 1.21 1.27 2jjxA1 ILE 74 HG23 -0.80 -0.01 -0.10 -0.04 0.93 -0.02 2jjxA1 ILE 74 HD13 -0.26 -0.02 -0.06 -0.04 0.88 0.50 2jjxA1 GLY 75 H 0.09 0.59 -0.04 -0.55 8.43 8.53 2jjxA1 GLY 75 HA2 0.22 0.01 0.35 -0.51 4.01 4.08 2jjxA1 GLY 75 HA3 0.16 0.03 0.35 -0.51 4.01 4.04 2jjxA1 THR 76 H 0.03 0.63 -0.35 -0.55 8.28 8.05 2jjxA1 THR 76 HA 0.04 -0.11 0.42 -0.75 4.39 3.99 2jjxA1 THR 76 HB 0.03 0.26 0.07 -0.04 4.32 4.65 2jjxA1 THR 76 HG23 0.07 -0.04 -0.10 -0.04 1.22 1.10 2jjxA1 LEU 77 H 0.01 0.50 -0.20 -0.55 8.37 8.13 2jjxA1 LEU 77 HA 0.03 0.04 0.55 -0.75 4.35 4.21 2jjxA1 LEU 77 HB2 -0.05 0.21 0.24 -0.04 1.64 2.00 2jjxA1 LEU 77 HB3 -0.06 -0.03 0.01 -0.04 1.64 1.51 2jjxA1 LEU 77 HG -0.14 -0.01 0.05 -0.04 1.64 1.50 2jjxA1 LEU 77 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 2jjxA1 LEU 77 HD23 -0.08 0.03 0.03 -0.04 0.89 0.83 2jjxA1 GLY 78 H 0.03 0.37 -0.32 -0.55 8.43 7.96 2jjxA1 GLY 78 HA2 0.04 0.06 0.41 -0.51 4.01 4.01 2jjxA1 GLY 78 HA3 0.05 0.09 0.38 -0.51 4.01 4.03 2jjxA1 THR 79 H 0.05 0.29 -0.14 -0.55 8.28 7.93 2jjxA1 THR 79 HA 0.05 0.13 0.24 -0.75 4.39 4.06 2jjxA1 THR 79 HB 0.05 0.25 0.17 -0.04 4.32 4.74 2jjxA1 THR 79 HG23 0.04 -0.03 0.05 -0.04 1.22 1.23 2jjxA1 ILE 80 H 0.08 0.36 -0.34 -0.55 8.25 7.80 2jjxA1 ILE 80 HA 0.11 0.01 0.48 -0.75 4.18 4.03 2jjxA1 ILE 80 HB 0.09 0.19 0.13 -0.04 1.89 2.26 2jjxA1 ILE 80 HG12 0.29 -0.00 -0.14 -0.04 1.49 1.60 2jjxA1 ILE 80 HG13 0.16 -0.27 -0.05 -0.04 1.21 1.02 2jjxA1 ILE 80 HG23 0.20 0.01 -0.12 -0.04 0.93 0.98 2jjxA1 ILE 80 HD13 0.58 0.04 -0.03 -0.04 0.88 1.43 2jjxA1 ILE 81 H 0.06 0.42 -0.13 -0.55 8.25 8.05 2jjxA1 ILE 81 HA 0.05 0.07 0.42 -0.75 4.18 3.97 2jjxA1 ILE 81 HB 0.10 0.10 0.20 -0.04 1.89 2.26 2jjxA1 ILE 81 HG12 0.01 -0.00 0.03 -0.04 1.49 1.48 2jjxA1 ILE 81 HG13 0.01 0.21 0.08 -0.04 1.21 1.47 2jjxA1 ILE 81 HG23 0.22 -0.01 -0.11 -0.04 0.93 0.99 2jjxA1 ILE 81 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 2jjxA1 ASN 82 H 0.12 0.49 -0.14 -0.55 8.53 8.45 2jjxA1 ASN 82 HA 0.34 -0.00 0.34 -0.75 4.76 4.67 2jjxA1 ASN 82 HB2 0.09 0.11 0.11 -0.04 2.88 3.14 2jjxA1 ASN 82 HB3 0.11 -0.04 -0.04 -0.04 2.79 2.78 2jjxA1 ASN 82 HD21 -0.06 -0.25 0.04 -0.04 7.03 6.71 2jjxA1 ASN 82 HD22 0.01 0.27 0.13 -0.04 7.74 8.12 2jjxA1 SER 83 H 0.08 0.40 -0.33 -0.55 8.46 8.07 2jjxA1 SER 83 HA 0.05 0.01 0.33 -0.75 4.49 4.12 2jjxA1 SER 83 HB2 0.07 0.11 0.11 -0.04 3.95 4.20 2jjxA1 SER 83 HB3 0.05 -0.03 -0.13 -0.04 3.93 3.77 2jjxA1 LEU 84 H 0.05 0.56 -0.19 -0.55 8.37 8.24 2jjxA1 LEU 84 HA 0.01 0.02 0.33 -0.75 4.35 3.96 2jjxA1 LEU 84 HB2 0.02 0.12 0.20 -0.04 1.64 1.94 2jjxA1 LEU 84 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 2jjxA1 LEU 84 HG 0.01 0.04 0.04 -0.04 1.64 1.69 2jjxA1 LEU 84 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 2jjxA1 LEU 84 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 2jjxA1 MET 85 H 0.00 0.57 -0.06 -0.55 8.47 8.44 2jjxA1 MET 85 HA -0.11 0.02 0.46 -0.75 4.52 4.13 2jjxA1 MET 85 HB2 0.01 0.08 0.18 -0.04 2.15 2.38 2jjxA1 MET 85 HB3 -0.12 -0.04 0.01 -0.04 2.03 1.84 2jjxA1 MET 85 HG2 -0.34 0.05 0.03 -0.04 2.63 2.32 2jjxA1 MET 85 HG3 -1.44 -0.05 -0.03 -0.04 2.56 1.00 2jjxA1 MET 85 HE3 -0.27 -0.02 -0.08 -0.04 2.10 1.69 2jjxA1 LEU 86 H 0.06 0.54 0.00 -0.55 8.37 8.42 2jjxA1 LEU 86 HA 0.04 -0.08 0.31 -0.75 4.35 3.86 2jjxA1 LEU 86 HB2 0.07 0.19 0.13 -0.04 1.64 1.98 2jjxA1 LEU 86 HB3 0.03 0.12 -0.01 -0.04 1.64 1.74 2jjxA1 LEU 86 HG 0.06 -0.06 -0.07 -0.04 1.64 1.52 2jjxA1 LEU 86 HD13 0.03 -0.00 -0.17 -0.04 0.93 0.75 2jjxA1 LEU 86 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 2jjxA1 ARG 87 H 0.00 0.56 -0.46 -0.55 8.46 8.01 2jjxA1 ARG 87 HA -0.01 -0.02 0.39 -0.75 4.34 3.95 2jjxA1 ARG 87 HB2 -0.01 0.05 0.04 -0.04 1.90 1.94 2jjxA1 ARG 87 HB3 -0.02 0.12 0.11 -0.04 1.80 1.97 2jjxA1 ARG 87 HG2 -0.03 -0.04 0.00 -0.04 1.67 1.56 2jjxA1 ARG 87 HG3 -0.03 -0.09 -0.16 -0.04 1.67 1.35 2jjxA1 ARG 87 HD2 -0.04 -0.01 -0.07 -0.04 3.22 3.06 2jjxA1 ARG 87 HD3 -0.04 -0.00 0.01 -0.04 3.22 3.15 2jjxA1 GLY 88 H -0.03 0.60 0.10 -0.55 8.43 8.56 2jjxA1 GLY 88 HA2 -0.03 -0.01 0.44 -0.51 4.01 3.90 2jjxA1 GLY 88 HA3 -0.04 -0.01 0.37 -0.51 4.01 3.83 2jjxA1 VAL 89 H -0.02 0.39 -0.16 -0.55 8.24 7.90 2jjxA1 VAL 89 HA -0.01 -0.02 0.35 -0.75 4.13 3.70 2jjxA1 VAL 89 HB 0.02 0.14 0.05 -0.04 2.12 2.29 2jjxA1 VAL 89 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.79 2jjxA1 VAL 89 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.79 2jjxA1 LEU 90 H -0.00 0.69 -0.11 -0.55 8.37 8.41 2jjxA1 LEU 90 HA 0.00 -0.04 0.39 -0.75 4.35 3.96 2jjxA1 LEU 90 HB2 -0.00 0.17 0.17 -0.04 1.64 1.93 2jjxA1 LEU 90 HB3 -0.01 0.01 -0.09 -0.04 1.64 1.51 2jjxA1 LEU 90 HG 0.01 -0.00 -0.05 -0.04 1.64 1.55 2jjxA1 LEU 90 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2jjxA1 LEU 90 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2jjxA1 THR 91 H -0.02 0.68 -0.12 -0.55 8.28 8.27 2jjxA1 THR 91 HA -0.03 0.06 0.39 -0.75 4.39 4.07 2jjxA1 THR 91 HB -0.03 0.10 0.18 -0.04 4.32 4.53 2jjxA1 THR 91 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.07 2jjxA1 SER 92 H -0.02 0.43 -0.16 -0.55 8.46 8.17 2jjxA1 SER 92 HA -0.01 -0.01 0.42 -0.75 4.49 4.14 2jjxA1 SER 92 HB2 -0.01 -0.11 0.10 -0.04 3.95 3.89 2jjxA1 SER 92 HB3 -0.01 0.03 0.14 -0.04 3.93 4.05 2jjxA1 LYS 93 H -0.01 0.31 -0.39 -0.55 8.42 7.78 2jjxA1 LYS 93 HA -0.01 0.14 0.89 -0.75 4.32 4.59 2jjxA1 LYS 93 HB2 -0.00 0.07 0.04 -0.04 1.87 1.93 2jjxA1 LYS 93 HB3 -0.00 -0.08 0.04 -0.04 1.79 1.71 2jjxA1 LYS 93 HG2 0.00 -0.07 -0.02 -0.04 1.46 1.33 2jjxA1 LYS 93 HG3 -0.00 -0.01 -0.25 -0.04 1.46 1.16 2jjxA1 LYS 93 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.55 2jjxA1 LYS 93 HD3 0.01 0.11 -0.06 -0.04 1.68 1.70 2jjxA1 LYS 93 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 2jjxA1 LYS 93 HE3 0.00 0.00 -0.07 -0.04 2.99 2.89 2jjxA1 THR 94 H -0.01 0.41 0.05 -0.55 8.28 8.18 2jjxA1 THR 94 HA -0.01 0.14 0.98 -0.75 4.39 4.75 2jjxA1 THR 94 HB -0.01 0.14 -0.01 -0.04 4.32 4.39 2jjxA1 THR 94 HG23 -0.01 -0.36 0.15 -0.04 1.22 0.96 2jjxA1 ASN 95 H -0.01 0.03 0.21 -0.55 8.53 8.21 2jjxA1 ASN 95 HA -0.02 0.21 0.81 -0.75 4.76 5.01 2jjxA1 ASN 95 HB2 -0.01 -0.04 0.08 -0.04 2.88 2.87 2jjxA1 ASN 95 HB3 -0.01 -0.01 -0.02 -0.04 2.79 2.71 2jjxA1 ASN 95 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 2jjxA1 ASN 95 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 2jjxA1 LYS 96 H -0.01 -0.18 0.10 -0.55 8.42 7.78 2jjxA1 LYS 96 HA -0.01 0.07 0.43 -0.75 4.32 4.06 2jjxA1 LYS 96 HB2 -0.01 -0.05 -0.03 -0.04 1.87 1.74 2jjxA1 LYS 96 HB3 0.02 0.17 0.11 -0.04 1.79 2.05 2jjxA1 LYS 96 HG2 0.00 -0.18 0.11 -0.04 1.46 1.35 2jjxA1 LYS 96 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 2jjxA1 LYS 96 HD2 0.04 0.25 0.11 -0.04 1.69 2.05 2jjxA1 LYS 96 HD3 0.03 -0.05 0.05 -0.04 1.68 1.67 2jjxA1 LYS 96 HE2 0.02 0.11 0.02 -0.04 2.99 3.10 2jjxA1 LYS 96 HE3 0.02 -0.00 0.03 -0.04 2.99 3.00 2jjxA1 GLU 97 H -0.07 0.17 0.17 -0.55 8.60 8.32 2jjxA1 GLU 97 HA -0.19 0.14 0.69 -0.75 4.29 4.18 2jjxA1 GLU 97 HB2 -0.62 0.04 0.14 -0.04 2.09 1.61 2jjxA1 GLU 97 HB3 -0.88 -0.04 -0.06 -0.04 1.99 0.98 2jjxA1 GLU 97 HG2 -0.24 0.08 -0.01 -0.04 2.34 2.13 2jjxA1 GLU 97 HG3 -0.51 -0.01 0.01 -0.04 2.34 1.79 2jjxA1 VAL 98 H -0.14 0.25 0.13 -0.55 8.24 7.93 2jjxA1 VAL 98 HA -0.06 0.36 1.00 -0.75 4.13 4.68 2jjxA1 VAL 98 HB -0.04 -0.00 0.03 -0.04 2.12 2.07 2jjxA1 VAL 98 HG13 -0.04 0.01 -0.29 -0.04 0.97 0.61 2jjxA1 VAL 98 HG23 -0.05 -0.03 -0.13 -0.04 0.95 0.71 2jjxA1 ARG 99 H -0.08 0.85 0.37 -0.55 8.46 9.04 2jjxA1 ARG 99 HA -0.10 0.15 1.06 -0.75 4.34 4.70 2jjxA1 ARG 99 HB2 -0.13 -0.00 0.06 -0.04 1.90 1.79 2jjxA1 ARG 99 HB3 -0.12 -0.02 -0.09 -0.04 1.80 1.53 2jjxA1 ARG 99 HG2 -0.28 -0.03 -0.37 -0.04 1.67 0.95 2jjxA1 ARG 99 HG3 -0.54 0.01 -0.11 -0.04 1.67 0.99 2jjxA1 ARG 99 HD2 -0.18 -0.04 -0.03 -0.04 3.22 2.92 2jjxA1 ARG 99 HD3 -0.16 0.06 -0.01 -0.04 3.22 3.06 2jjxA1 VAL 100 H -0.03 0.18 0.17 -0.55 8.24 8.01 2jjxA1 VAL 100 HA -0.03 0.24 0.90 -0.75 4.13 4.48 2jjxA1 VAL 100 HB 0.02 -0.02 0.17 -0.04 2.12 2.25 2jjxA1 VAL 100 HG13 0.06 -0.02 -0.21 -0.04 0.97 0.75 2jjxA1 VAL 100 HG23 -0.01 0.02 -0.17 -0.04 0.95 0.75 2jjxA1 MET 101 H 0.03 0.84 0.43 -0.55 8.47 9.23 2jjxA1 MET 101 HA 0.11 0.29 0.98 -0.75 4.52 5.15 2jjxA1 MET 101 HB2 0.37 -0.01 0.06 -0.04 2.15 2.52 2jjxA1 MET 101 HB3 0.35 -0.03 -0.10 -0.04 2.03 2.21 2jjxA1 MET 101 HG2 0.15 0.01 -0.28 -0.04 2.63 2.47 2jjxA1 MET 101 HG3 0.10 0.06 -0.18 -0.04 2.56 2.49 2jjxA1 MET 101 HE3 0.32 0.01 -0.06 -0.04 2.10 2.33 2jjxA1 THR 102 H 0.07 0.53 0.14 -0.55 8.28 8.47 2jjxA1 THR 102 HA 0.04 0.30 0.86 -0.75 4.39 4.83 2jjxA1 THR 102 HB -0.34 -0.10 -0.13 -0.04 4.32 3.71 2jjxA1 THR 102 HG23 0.19 -0.01 -0.22 -0.04 1.22 1.14 2jjxA1 SER 103 H -0.07 0.30 0.14 -0.55 8.46 8.29 2jjxA1 SER 103 HA -0.01 0.14 0.56 -0.75 4.49 4.43 2jjxA1 SER 103 HB2 -0.07 -0.00 -0.17 -0.04 3.95 3.67 2jjxA1 SER 103 HB3 -0.14 0.10 -0.17 -0.04 3.93 3.68 2jjxA1 ILE 104 H -0.30 0.00 -0.37 -0.55 8.25 7.03 2jjxA1 ILE 104 HA -0.18 0.24 0.73 -0.75 4.18 4.22 2jjxA1 ILE 104 HB -0.47 -0.10 0.08 -0.04 1.89 1.37 2jjxA1 ILE 104 HG12 -0.02 0.10 -0.05 -0.04 1.49 1.48 2jjxA1 ILE 104 HG13 -0.06 -0.10 -0.46 -0.04 1.21 0.54 2jjxA1 ILE 104 HG23 -0.01 0.03 -0.08 -0.04 0.93 0.83 2jjxA1 ILE 104 HD13 0.12 -0.02 -0.03 -0.04 0.88 0.91 2jjxA1 PRO 105 HA -0.21 -0.12 0.41 -0.51 4.44 4.01 2jjxA1 PRO 105 HB2 -0.04 0.06 0.01 -0.04 2.28 2.27 2jjxA1 PRO 105 HB3 -0.05 -0.02 0.12 -0.04 2.02 2.03 2jjxA1 PRO 105 HG2 -0.05 0.05 0.06 -0.04 2.03 2.05 2jjxA1 PRO 105 HG3 -0.05 0.07 0.05 -0.04 2.03 2.06 2jjxA1 PRO 105 HD2 -0.12 0.10 0.10 -0.04 3.68 3.72 2jjxA1 PRO 105 HD3 -0.10 0.25 -0.03 -0.04 3.65 3.74 2jjxA1 PHE 106 H -0.14 -0.02 0.18 -0.55 8.34 7.81 2jjxA1 PHE 106 HA 0.01 0.18 0.74 -0.75 4.62 4.80 2jjxA1 PHE 106 HB2 0.02 -0.14 0.07 -0.04 3.15 3.06 2jjxA1 PHE 106 HB3 0.01 0.05 0.06 -0.04 3.06 3.15 2jjxA1 PHE 106 HD2 0.01 -0.00 -0.07 -0.04 7.28 7.18 2jjxA1 PHE 106 HE2 0.01 -0.08 -0.06 -0.04 7.38 7.21 2jjxA1 PHE 106 HZ 0.00 -0.08 -0.03 -0.04 7.32 7.17 2jjxA1 ASN 107 H 0.07 -0.05 0.11 -0.55 8.53 8.10 2jjxA1 ASN 107 HA 0.05 0.14 0.51 -0.75 4.76 4.71 2jjxA1 ASN 107 HB2 0.05 0.12 -0.30 -0.04 2.88 2.71 2jjxA1 ASN 107 HB3 0.04 0.03 0.02 -0.04 2.79 2.83 2jjxA1 ASN 107 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 2jjxA1 ASN 107 HD22 0.01 0.02 -0.23 -0.04 7.74 7.50 2jjxA1 ALA 108 H 0.04 0.15 0.10 -0.55 8.40 8.14 2jjxA1 ALA 108 HA 0.03 0.02 0.28 -0.75 4.34 3.91 2jjxA1 ALA 108 HB3 0.03 0.06 0.01 -0.04 1.41 1.46 2jjxA1 VAL 109 H 0.07 -0.27 -0.78 -0.55 8.24 6.71 2jjxA1 VAL 109 HA 0.04 0.14 0.54 -0.75 4.13 4.09 2jjxA1 VAL 109 HB 0.10 0.24 -0.25 -0.04 2.12 2.17 2jjxA1 VAL 109 HG13 0.19 -0.07 -0.21 -0.04 0.97 0.84 2jjxA1 VAL 109 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 2jjxA1 ALA 110 H 0.11 0.07 0.02 -0.55 8.40 8.06 2jjxA1 ALA 110 HA 0.05 0.19 0.49 -0.75 4.34 4.32 2jjxA1 ALA 110 HB3 0.11 0.06 -0.13 -0.04 1.41 1.40 2jjxA1 GLU 111 H 0.05 0.60 0.31 -0.55 8.60 9.02 2jjxA1 GLU 111 HA 0.05 0.09 0.84 -0.75 4.29 4.52 2jjxA1 GLU 111 HB2 0.09 0.11 -0.08 -0.04 2.09 2.17 2jjxA1 GLU 111 HB3 0.07 0.00 0.11 -0.04 1.99 2.13 2jjxA1 GLU 111 HG2 0.04 -0.08 0.11 -0.04 2.34 2.36 2jjxA1 GLU 111 HG3 0.07 0.16 0.04 -0.04 2.34 2.57 2jjxA1 PRO 112 HA -0.01 -0.00 0.47 -0.51 4.44 4.39 2jjxA1 PRO 112 HB2 -0.01 0.12 -0.01 -0.04 2.28 2.34 2jjxA1 PRO 112 HB3 -0.02 -0.02 0.14 -0.04 2.02 2.08 2jjxA1 PRO 112 HG2 0.00 0.04 0.08 -0.04 2.03 2.12 2jjxA1 PRO 112 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2jjxA1 PRO 112 HD2 0.03 0.09 0.28 -0.04 3.68 4.04 2jjxA1 PRO 112 HD3 0.02 0.07 0.29 -0.04 3.65 3.99 2jjxA1 TYR 113 H 0.13 0.59 0.28 -0.55 8.29 8.74 2jjxA1 TYR 113 HA 0.08 0.02 0.46 -0.75 4.56 4.36 2jjxA1 TYR 113 HB2 0.07 -0.04 -0.29 -0.04 3.06 2.77 2jjxA1 TYR 113 HB3 -0.01 0.05 0.05 -0.04 2.98 3.03 2jjxA1 TYR 113 HD2 0.12 0.01 -0.15 -0.04 7.15 7.09 2jjxA1 TYR 113 HE2 0.05 0.02 -0.13 -0.04 6.85 6.75 2jjxA1 ILE 114 H -0.28 0.26 0.13 -0.55 8.25 7.81 2jjxA1 ILE 114 HA -0.49 0.16 0.83 -0.75 4.18 3.93 2jjxA1 ILE 114 HB -0.16 0.03 0.04 -0.04 1.89 1.75 2jjxA1 ILE 114 HG12 -0.12 -0.00 -0.04 -0.04 1.49 1.29 2jjxA1 ILE 114 HG13 -0.12 0.15 -0.75 -0.04 1.21 0.44 2jjxA1 ILE 114 HG23 -0.18 -0.08 -0.11 -0.04 0.93 0.52 2jjxA1 ILE 114 HD13 -0.06 0.01 -0.10 -0.04 0.88 0.69 2jjxA1 ARG 115 H -0.46 0.22 0.11 -0.55 8.46 7.78 2jjxA1 ARG 115 HA -0.27 0.12 0.29 -0.75 4.34 3.72 2jjxA1 ARG 115 HB2 -0.08 0.07 0.09 -0.04 1.90 1.95 2jjxA1 ARG 115 HB3 -0.15 -0.05 0.20 -0.04 1.80 1.75 2jjxA1 ARG 115 HG2 -0.05 0.00 -0.01 -0.04 1.67 1.57 2jjxA1 ARG 115 HG3 -0.05 0.02 -0.49 -0.04 1.67 1.11 2jjxA1 ARG 115 HD2 0.04 -0.01 -0.08 -0.04 3.22 3.13 2jjxA1 ARG 115 HD3 0.01 -0.05 -0.00 -0.04 3.22 3.13 2jjxA1 LEU 116 H -0.15 0.00 0.03 -0.55 8.37 7.70 2jjxA1 LEU 116 HA -0.08 0.14 0.41 -0.75 4.35 4.06 2jjxA1 LEU 116 HB2 -0.20 0.01 0.01 -0.04 1.64 1.42 2jjxA1 LEU 116 HB3 -0.17 0.08 0.09 -0.04 1.64 1.60 2jjxA1 LEU 116 HG -0.08 0.02 0.06 -0.04 1.64 1.60 2jjxA1 LEU 116 HD13 -0.11 0.04 0.07 -0.04 0.93 0.89 2jjxA1 LEU 116 HD23 -0.06 0.03 0.02 -0.04 0.89 0.84 2jjxA1 ARG 117 H -0.21 0.07 -0.59 -0.55 8.46 7.18 2jjxA1 ARG 117 HA -0.33 0.08 0.46 -0.75 4.34 3.79 2jjxA1 ARG 117 HB2 -0.19 -0.08 0.05 -0.04 1.90 1.64 2jjxA1 ARG 117 HB3 -0.18 0.06 -0.07 -0.04 1.80 1.57 2jjxA1 ARG 117 HG2 -0.27 0.01 0.03 -0.04 1.67 1.41 2jjxA1 ARG 117 HG3 -0.17 -0.03 -0.01 -0.04 1.67 1.42 2jjxA1 ARG 117 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.11 2jjxA1 ARG 117 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.19 2jjxA1 ALA 118 H -0.09 0.50 0.01 -0.55 8.40 8.27 2jjxA1 ALA 118 HA 0.20 0.00 0.39 -0.75 4.34 4.18 2jjxA1 ALA 118 HB3 0.32 0.02 0.06 -0.04 1.41 1.77 2jjxA1 VAL 119 H 0.01 0.45 -0.09 -0.55 8.24 8.06 2jjxA1 VAL 119 HA 0.08 0.11 0.31 -0.75 4.13 3.87 2jjxA1 VAL 119 HB 0.02 -0.06 0.12 -0.04 2.12 2.15 2jjxA1 VAL 119 HG13 0.09 0.01 -0.27 -0.04 0.97 0.76 2jjxA1 VAL 119 HG23 0.04 0.03 -0.01 -0.04 0.95 0.97 2jjxA1 HIS 120 H 0.08 0.39 -0.25 -0.55 8.41 8.09 2jjxA1 HIS 120 HA -0.09 0.02 0.44 -0.75 4.63 4.25 2jjxA1 HIS 120 HB2 -0.21 0.09 0.26 -0.04 3.26 3.36 2jjxA1 HIS 120 HB3 -0.20 -0.02 -0.09 -0.04 3.20 2.85 2jjxA1 HIS 120 HD2 -0.06 -0.02 0.02 -0.04 6.97 6.87 2jjxA1 HIS 120 HE1 -0.04 -0.03 -0.02 -0.04 7.75 7.61 2jjxA1 HIS 121 H -0.11 0.62 -0.11 -0.55 8.41 8.27 2jjxA1 HIS 121 HA -0.55 -0.00 0.44 -0.75 4.63 3.76 2jjxA1 HIS 121 HB2 0.04 0.15 0.13 -0.04 3.26 3.55 2jjxA1 HIS 121 HB3 0.13 -0.04 -0.11 -0.04 3.20 3.14 2jjxA1 HIS 121 HD2 0.09 -0.07 -0.13 -0.04 6.97 6.82 2jjxA1 HIS 121 HE1 0.16 -0.04 -0.03 -0.04 7.75 7.80 2jjxA1 LEU 122 H 0.09 0.51 -0.20 -0.55 8.37 8.22 2jjxA1 LEU 122 HA 0.03 0.13 0.31 -0.75 4.35 4.06 2jjxA1 LEU 122 HB2 0.07 0.14 0.18 -0.04 1.64 1.99 2jjxA1 LEU 122 HB3 0.04 0.05 -0.02 -0.04 1.64 1.66 2jjxA1 LEU 122 HG 0.05 -0.04 -0.10 -0.04 1.64 1.52 2jjxA1 LEU 122 HD13 0.05 0.03 -0.06 -0.04 0.93 0.91 2jjxA1 LEU 122 HD23 0.12 -0.00 -0.11 -0.04 0.89 0.85 2jjxA1 ASP 123 H -0.04 0.54 -0.14 -0.55 8.40 8.22 2jjxA1 ASP 123 HA -0.04 0.02 0.50 -0.75 4.63 4.35 2jjxA1 ASP 123 HB2 -0.13 0.09 0.27 -0.04 2.71 2.90 2jjxA1 ASP 123 HB3 -0.12 -0.09 0.07 -0.04 2.70 2.52 2jjxA1 ASN 124 H -0.24 0.55 -0.17 -0.55 8.53 8.12 2jjxA1 ASN 124 HA -0.13 0.03 0.56 -0.75 4.76 4.46 2jjxA1 ASN 124 HB2 -0.87 0.06 0.20 -0.04 2.88 2.23 2jjxA1 ASN 124 HB3 -0.31 -0.10 0.22 -0.04 2.79 2.56 2jjxA1 ASN 124 HD21 -0.11 -0.08 -0.04 -0.04 7.03 6.76 2jjxA1 ASN 124 HD22 -0.16 -0.06 -0.01 -0.04 7.74 7.48 2jjxA1 GLY 125 H -0.07 0.45 -0.69 -0.55 8.43 7.57 2jjxA1 GLY 125 HA2 0.02 0.09 0.33 -0.51 4.01 3.93 2jjxA1 GLY 125 HA3 0.04 -0.04 0.38 -0.51 4.01 3.89 2jjxA1 TYR 126 H -0.07 0.38 -0.33 -0.55 8.29 7.73 2jjxA1 TYR 126 HA -0.02 0.07 0.58 -0.75 4.56 4.44 2jjxA1 TYR 126 HB2 -0.01 -0.12 -0.36 -0.04 3.06 2.53 2jjxA1 TYR 126 HB3 -0.09 -0.01 -0.19 -0.04 2.98 2.65 2jjxA1 TYR 126 HD2 -0.21 -0.02 -0.17 -0.04 7.15 6.71 2jjxA1 TYR 126 HE2 0.03 -0.01 0.00 -0.04 6.85 6.83 2jjxA1 ILE 127 H 0.05 0.82 0.44 -0.55 8.25 9.01 2jjxA1 ILE 127 HA 0.03 0.28 0.93 -0.75 4.18 4.66 2jjxA1 ILE 127 HB -0.01 -0.09 0.16 -0.04 1.89 1.91 2jjxA1 ILE 127 HG12 0.02 0.06 -0.03 -0.04 1.49 1.51 2jjxA1 ILE 127 HG13 0.03 0.07 -0.04 -0.04 1.21 1.22 2jjxA1 ILE 127 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.69 2jjxA1 ILE 127 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.73 2jjxA1 VAL 128 H -0.05 0.60 0.33 -0.55 8.24 8.57 2jjxA1 VAL 128 HA -0.12 0.21 1.25 -0.75 4.13 4.72 2jjxA1 VAL 128 HB -0.11 0.01 0.13 -0.04 2.12 2.10 2jjxA1 VAL 128 HG13 0.05 0.05 -0.18 -0.04 0.97 0.84 2jjxA1 VAL 128 HG23 -0.65 -0.03 -0.13 -0.04 0.95 0.10 2jjxA1 ILE 129 H -0.19 0.81 0.37 -0.55 8.25 8.69 2jjxA1 ILE 129 HA -0.18 0.15 1.12 -0.75 4.18 4.51 2jjxA1 ILE 129 HB -0.05 -0.07 0.02 -0.04 1.89 1.75 2jjxA1 ILE 129 HG12 -0.05 0.06 -0.28 -0.04 1.49 1.17 2jjxA1 ILE 129 HG13 -0.06 0.02 -0.34 -0.04 1.21 0.79 2jjxA1 ILE 129 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 2jjxA1 ILE 129 HD13 -0.01 0.01 -0.19 -0.04 0.88 0.66 2jjxA1 PHE 130 H 0.05 0.78 0.40 -0.55 8.34 9.02 2jjxA1 PHE 130 HA -0.01 0.32 1.06 -0.75 4.62 5.24 2jjxA1 PHE 130 HB2 -0.05 -0.03 0.21 -0.04 3.15 3.24 2jjxA1 PHE 130 HB3 -0.11 0.03 0.01 -0.04 3.06 2.95 2jjxA1 PHE 130 HD2 -0.03 0.03 -0.10 -0.04 7.28 7.14 2jjxA1 PHE 130 HE2 0.17 -0.01 -0.13 -0.04 7.38 7.38 2jjxA1 PHE 130 HZ 0.12 0.06 -0.12 -0.04 7.32 7.33 2jjxA1 GLY 131 H 0.13 0.60 0.28 -0.55 8.43 8.89 2jjxA1 GLY 131 HA2 0.08 0.11 0.80 -0.51 4.01 4.49 2jjxA1 GLY 131 HA3 0.10 0.03 0.18 -0.51 4.01 3.81 2jjxA1 GLY 132 H 0.07 0.12 0.09 -0.55 8.43 8.18 2jjxA1 GLY 132 HA2 0.07 0.11 0.34 -0.51 4.01 4.02 2jjxA1 GLY 132 HA3 0.05 0.03 0.48 -0.51 4.01 4.06 2jjxA1 GLY 133 H 0.02 0.07 -0.20 -0.55 8.43 7.77 2jjxA1 GLY 133 HA2 -0.04 0.09 0.16 -0.51 4.01 3.71 2jjxA1 GLY 133 HA3 -0.02 -0.08 0.28 -0.51 4.01 3.68 2jjxA1 ASN 134 H -0.03 0.01 0.24 -0.55 8.53 8.21 2jjxA1 ASN 134 HA -0.09 0.20 0.66 -0.75 4.76 4.77 2jjxA1 ASN 134 HB2 0.02 -0.06 0.01 -0.04 2.88 2.81 2jjxA1 ASN 134 HB3 -0.00 -0.17 -0.03 -0.04 2.79 2.55 2jjxA1 ASN 134 HD21 0.07 0.02 0.00 -0.04 7.03 7.09 2jjxA1 ASN 134 HD22 -0.05 0.09 0.09 -0.04 7.74 7.84 2jjxA1 GLY 135 H -0.03 0.14 0.15 -0.55 8.43 8.15 2jjxA1 GLY 135 HA2 -0.02 0.01 0.31 -0.51 4.01 3.79 2jjxA1 GLY 135 HA3 -0.03 0.21 0.58 -0.51 4.01 4.26 2jjxA1 GLN 136 H -0.03 -0.06 -0.56 -0.55 8.47 7.28 2jjxA1 GLN 136 HA -0.09 0.22 0.69 -0.75 4.36 4.43 2jjxA1 GLN 136 HB2 -0.03 -0.08 -0.03 -0.04 2.15 1.96 2jjxA1 GLN 136 HB3 -0.06 0.06 0.07 -0.04 2.02 2.05 2jjxA1 GLN 136 HG2 -0.01 0.09 -0.12 -0.04 2.40 2.32 2jjxA1 GLN 136 HG3 -0.01 -0.00 -0.03 -0.04 2.39 2.30 2jjxA1 GLN 136 HE21 -0.02 0.01 -0.08 -0.04 6.97 6.84 2jjxA1 GLN 136 HE22 -0.02 0.22 -0.02 -0.04 7.69 7.82 2jjxA1 PRO 137 HA -0.23 0.10 0.63 -0.51 4.44 4.43 2jjxA1 PRO 137 HB2 -1.48 -0.03 0.04 -0.04 2.28 0.77 2jjxA1 PRO 137 HB3 -0.44 0.06 0.12 -0.04 2.02 1.72 2jjxA1 PRO 137 HG2 -0.76 0.04 0.02 -0.04 2.03 1.29 2jjxA1 PRO 137 HG3 -0.42 0.07 0.06 -0.04 2.03 1.70 2jjxA1 PRO 137 HD2 -0.16 0.13 0.23 -0.04 3.68 3.84 2jjxA1 PRO 137 HD3 -0.18 0.29 0.13 -0.04 3.65 3.86 2jjxA1 PHE 138 H -0.17 0.13 0.10 -0.55 8.34 7.84 2jjxA1 PHE 138 HA -0.02 -0.02 0.33 -0.75 4.62 4.16 2jjxA1 PHE 138 HB2 -0.05 0.24 0.02 -0.04 3.15 3.32 2jjxA1 PHE 138 HB3 -0.04 -0.03 0.14 -0.04 3.06 3.09 2jjxA1 PHE 138 HD2 -0.02 0.03 -0.07 -0.04 7.28 7.18 2jjxA1 PHE 138 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 2jjxA1 PHE 138 HZ -0.00 0.02 -0.02 -0.04 7.32 7.28 2jjxA1 VAL 139 H -0.01 0.09 -0.76 -0.55 8.24 7.01 2jjxA1 VAL 139 HA 0.02 0.13 0.96 -0.75 4.13 4.49 2jjxA1 VAL 139 HB -0.03 0.19 -0.21 -0.04 2.12 2.03 2jjxA1 VAL 139 HG13 0.05 0.06 -0.24 -0.04 0.97 0.80 2jjxA1 VAL 139 HG23 -0.08 -0.04 0.01 -0.04 0.95 0.80 2jjxA1 THR 140 H 0.05 0.06 0.14 -0.55 8.28 7.97 2jjxA1 THR 140 HA 0.02 0.20 0.71 -0.75 4.39 4.57 2jjxA1 THR 140 HB 0.04 -0.13 0.07 -0.04 4.32 4.26 2jjxA1 THR 140 HG23 0.01 -0.00 0.12 -0.04 1.22 1.31 2jjxA1 THR 141 H 0.01 0.14 0.15 -0.55 8.28 8.03 2jjxA1 THR 141 HA 0.01 0.13 0.28 -0.75 4.39 4.05 2jjxA1 THR 141 HB -0.01 -0.00 -0.01 -0.04 4.32 4.26 2jjxA1 THR 141 HG23 -0.01 0.05 -0.22 -0.04 1.22 1.00 2jjxA1 ASP 142 H 0.02 -0.02 -0.26 -0.55 8.40 7.59 2jjxA1 ASP 142 HA -0.01 0.16 0.34 -0.75 4.63 4.37 2jjxA1 ASP 142 HB2 0.05 -0.13 0.07 -0.04 2.71 2.66 2jjxA1 ASP 142 HB3 0.02 0.11 -0.01 -0.04 2.70 2.77 2jjxA1 TYR 143 H 0.13 0.05 -0.17 -0.55 8.29 7.76 2jjxA1 TYR 143 HA -0.03 0.04 0.37 -0.75 4.56 4.19 2jjxA1 TYR 143 HB2 -0.02 -0.16 0.03 -0.04 3.06 2.87 2jjxA1 TYR 143 HB3 -0.02 0.12 0.04 -0.04 2.98 3.08 2jjxA1 TYR 143 HD2 -0.03 -0.07 -0.41 -0.04 7.15 6.60 2jjxA1 TYR 143 HE2 -0.03 0.09 -0.09 -0.04 6.85 6.77 2jjxA1 PRO 144 HA -0.16 0.10 0.46 -0.51 4.44 4.33 2jjxA1 PRO 144 HB2 -0.06 0.09 -0.35 -0.04 2.28 1.92 2jjxA1 PRO 144 HB3 -0.06 0.07 -0.29 -0.04 2.02 1.69 2jjxA1 PRO 144 HG2 0.02 0.04 -0.09 -0.04 2.03 1.96 2jjxA1 PRO 144 HG3 0.05 -0.03 -0.08 -0.04 2.03 1.93 2jjxA1 PRO 144 HD2 0.16 0.23 0.06 -0.04 3.68 4.09 2jjxA1 PRO 144 HD3 0.40 0.11 -0.09 -0.04 3.65 4.03 2jjxA1 SER 145 H -0.09 0.31 -0.56 -0.55 8.46 7.57 2jjxA1 SER 145 HA -0.11 0.11 0.57 -0.75 4.49 4.31 2jjxA1 SER 145 HB2 -0.03 -0.01 -0.00 -0.04 3.95 3.87 2jjxA1 SER 145 HB3 -0.04 0.05 0.07 -0.04 3.93 3.97 2jjxA1 VAL 146 H -0.18 0.33 -0.09 -0.55 8.24 7.76 2jjxA1 VAL 146 HA -0.11 0.12 0.37 -0.75 4.13 3.76 2jjxA1 VAL 146 HB -0.09 0.04 0.02 -0.04 2.12 2.05 2jjxA1 VAL 146 HG13 -0.12 0.00 0.07 -0.04 0.97 0.88 2jjxA1 VAL 146 HG23 -0.20 0.02 -0.13 -0.04 0.95 0.60 2jjxA1 GLN 147 H -0.37 0.31 -0.24 -0.55 8.47 7.62 2jjxA1 GLN 147 HA -0.31 0.06 0.30 -0.75 4.36 3.65 2jjxA1 GLN 147 HB2 -0.44 -0.02 0.05 -0.04 2.15 1.70 2jjxA1 GLN 147 HB3 -0.40 -0.04 0.20 -0.04 2.02 1.74 2jjxA1 GLN 147 HG2 -0.23 0.09 -0.19 -0.04 2.40 2.03 2jjxA1 GLN 147 HG3 -0.19 -0.01 -0.10 -0.04 2.39 2.05 2jjxA1 GLN 147 HE21 -0.04 0.01 0.01 -0.04 6.97 6.91 2jjxA1 GLN 147 HE22 -0.11 0.03 -0.05 -0.04 7.69 7.52 2jjxA1 ARG 148 H -0.27 0.54 -0.23 -0.55 8.46 7.95 2jjxA1 ARG 148 HA -0.28 -0.01 0.25 -0.75 4.34 3.55 2jjxA1 ARG 148 HB2 -0.32 0.06 0.01 -0.04 1.90 1.61 2jjxA1 ARG 148 HB3 -0.77 -0.02 -0.06 -0.04 1.80 0.90 2jjxA1 ARG 148 HG2 -0.40 -0.03 0.06 -0.04 1.67 1.27 2jjxA1 ARG 148 HG3 -0.50 -0.04 -0.02 -0.04 1.67 1.08 2jjxA1 ARG 148 HD2 -1.21 -0.00 -0.07 -0.04 3.22 1.90 2jjxA1 ARG 148 HD3 -1.11 -0.02 -0.06 -0.04 3.22 1.98 2jjxA1 ALA 149 H -0.14 0.36 -0.50 -0.55 8.40 7.58 2jjxA1 ALA 149 HA -0.01 0.02 0.34 -0.75 4.34 3.94 2jjxA1 ALA 149 HB3 -0.05 0.03 0.02 -0.04 1.41 1.37 2jjxA1 ILE 150 H -0.13 0.59 -0.07 -0.55 8.25 8.08 2jjxA1 ILE 150 HA -0.06 0.08 0.34 -0.75 4.18 3.78 2jjxA1 ILE 150 HB -0.27 0.05 0.15 -0.04 1.89 1.77 2jjxA1 ILE 150 HG12 -0.04 0.05 -0.02 -0.04 1.49 1.43 2jjxA1 ILE 150 HG13 -0.11 0.04 0.04 -0.04 1.21 1.14 2jjxA1 ILE 150 HG23 -0.37 -0.00 -0.07 -0.04 0.93 0.44 2jjxA1 ILE 150 HD13 -0.29 -0.04 -0.15 -0.04 0.88 0.36 2jjxA1 GLU 151 H -0.14 0.59 -0.10 -0.55 8.60 8.41 2jjxA1 GLU 151 HA -0.06 -0.02 0.28 -0.75 4.29 3.73 2jjxA1 GLU 151 HB2 -0.10 0.06 0.05 -0.04 2.09 2.05 2jjxA1 GLU 151 HB3 0.01 -0.06 -0.12 -0.04 1.99 1.78 2jjxA1 GLU 151 HG2 -0.03 -0.04 0.00 -0.04 2.34 2.23 2jjxA1 GLU 151 HG3 -0.11 0.03 -0.03 -0.04 2.34 2.19 2jjxA1 MET 152 H -0.02 0.41 -0.65 -0.55 8.47 7.66 2jjxA1 MET 152 HA 0.06 0.03 0.58 -0.75 4.52 4.43 2jjxA1 MET 152 HB2 0.08 0.16 0.03 -0.04 2.15 2.39 2jjxA1 MET 152 HB3 0.08 -0.01 -0.04 -0.04 2.03 2.02 2jjxA1 MET 152 HG2 0.20 -0.03 -0.11 -0.04 2.63 2.64 2jjxA1 MET 152 HG3 0.11 0.03 0.00 -0.04 2.56 2.66 2jjxA1 MET 152 HE3 0.12 0.01 -0.22 -0.04 2.10 1.98 2jjxA1 ASN 153 H 0.00 0.50 -0.27 -0.55 8.53 8.21 2jjxA1 ASN 153 HA 0.02 0.03 0.33 -0.75 4.76 4.39 2jjxA1 ASN 153 HB2 0.03 0.27 0.20 -0.04 2.88 3.34 2jjxA1 ASN 153 HB3 0.03 -0.07 0.22 -0.04 2.79 2.93 2jjxA1 ASN 153 HD21 0.02 -0.08 -0.04 -0.04 7.03 6.89 2jjxA1 ASN 153 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.70 2jjxA1 SER 154 H 0.01 0.39 -0.09 -0.55 8.46 8.21 2jjxA1 SER 154 HA 0.02 0.07 0.40 -0.75 4.49 4.24 2jjxA1 SER 154 HB2 -0.01 -0.09 -0.09 -0.04 3.95 3.72 2jjxA1 SER 154 HB3 -0.01 -0.02 0.02 -0.04 3.93 3.88 2jjxA1 ASP 155 H -0.02 0.69 0.29 -0.55 8.40 8.82 2jjxA1 ASP 155 HA 0.02 0.14 0.75 -0.75 4.63 4.79 2jjxA1 ASP 155 HB2 0.02 0.22 0.28 -0.04 2.71 3.19 2jjxA1 ASP 155 HB3 0.15 0.02 0.07 -0.04 2.70 2.90 2jjxA1 ALA 156 H -0.14 0.18 0.18 -0.55 8.40 8.07 2jjxA1 ALA 156 HA -0.13 0.21 0.47 -0.75 4.34 4.13 2jjxA1 ALA 156 HB3 -0.68 0.03 -0.10 -0.04 1.41 0.63 2jjxA1 ILE 157 H 0.00 0.80 0.30 -0.55 8.25 8.81 2jjxA1 ILE 157 HA 0.01 0.20 1.06 -0.75 4.18 4.70 2jjxA1 ILE 157 HB -0.01 -0.00 -0.04 -0.04 1.89 1.80 2jjxA1 ILE 157 HG12 0.03 0.03 -0.32 -0.04 1.49 1.18 2jjxA1 ILE 157 HG13 0.01 0.05 -0.07 -0.04 1.21 1.15 2jjxA1 ILE 157 HG23 0.02 0.02 -0.01 -0.04 0.93 0.92 2jjxA1 ILE 157 HD13 -0.02 -0.05 -0.21 -0.04 0.88 0.55 2jjxA1 LEU 158 H 0.09 0.61 0.23 -0.55 8.37 8.75 2jjxA1 LEU 158 HA 0.31 0.11 0.99 -0.75 4.35 5.00 2jjxA1 LEU 158 HB2 0.28 -0.08 0.14 -0.04 1.64 1.93 2jjxA1 LEU 158 HB3 0.61 0.01 0.01 -0.04 1.64 2.24 2jjxA1 LEU 158 HG 0.08 -0.03 -0.20 -0.04 1.64 1.45 2jjxA1 LEU 158 HD13 0.09 0.01 -0.11 -0.04 0.93 0.87 2jjxA1 LEU 158 HD23 0.03 0.03 -0.17 -0.04 0.89 0.74 2jjxA1 VAL 159 H 0.09 0.76 0.26 -0.55 8.24 8.80 2jjxA1 VAL 159 HA -0.07 0.11 1.05 -0.75 4.13 4.46 2jjxA1 VAL 159 HB -0.04 -0.08 0.06 -0.04 2.12 2.01 2jjxA1 VAL 159 HG13 0.02 0.07 -0.13 -0.04 0.97 0.89 2jjxA1 VAL 159 HG23 -0.08 -0.03 -0.01 -0.04 0.95 0.79 2jjxA1 ALA 160 H -0.21 0.48 0.16 -0.55 8.40 8.28 2jjxA1 ALA 160 HA -0.99 0.08 0.70 -0.75 4.34 3.38 2jjxA1 ALA 160 HB3 -0.23 -0.01 0.09 -0.04 1.41 1.22 2jjxA1 LYS 161 H -0.29 0.68 0.48 -0.55 8.42 8.73 2jjxA1 LYS 161 HA -0.07 0.09 0.86 -0.75 4.32 4.44 2jjxA1 LYS 161 HB2 -0.06 0.23 0.11 -0.04 1.87 2.11 2jjxA1 LYS 161 HB3 0.01 -0.08 -0.02 -0.04 1.79 1.65 2jjxA1 LYS 161 HG2 -0.05 0.03 -0.02 -0.04 1.46 1.37 2jjxA1 LYS 161 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 2jjxA1 LYS 161 HD2 -0.06 -0.04 0.08 -0.04 1.69 1.63 2jjxA1 LYS 161 HD3 -0.11 0.06 -0.48 -0.04 1.68 1.10 2jjxA1 LYS 161 HE2 -0.02 -0.07 0.03 -0.04 2.99 2.88 2jjxA1 LYS 161 HE3 -0.04 -0.06 -0.04 -0.04 2.99 2.81 2jjxA1 GLN 162 H 0.01 0.21 0.16 -0.55 8.47 8.31 2jjxA1 GLN 162 HA 0.10 0.04 1.01 -0.75 4.36 4.76 2jjxA1 GLN 162 HB2 0.05 0.07 0.02 -0.04 2.15 2.25 2jjxA1 GLN 162 HB3 0.09 0.05 0.04 -0.04 2.02 2.16 2jjxA1 GLN 162 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.30 2jjxA1 GLN 162 HG3 0.02 -0.01 0.12 -0.04 2.39 2.47 2jjxA1 GLN 162 HE21 0.01 0.12 -0.17 -0.04 6.97 6.89 2jjxA1 GLN 162 HE22 0.00 -0.07 -0.06 -0.04 7.69 7.53 2jjxA1 GLY 163 H 0.08 0.12 0.01 -0.55 8.43 8.09 2jjxA1 GLY 163 HA2 0.04 0.06 0.31 -0.51 4.01 3.92 2jjxA1 GLY 163 HA3 0.03 0.15 0.39 -0.51 4.01 4.08 2jjxA1 VAL 164 H 0.06 0.25 -0.40 -0.55 8.24 7.61 2jjxA1 VAL 164 HA 0.13 0.16 0.79 -0.75 4.13 4.45 2jjxA1 VAL 164 HB 0.09 0.03 0.01 -0.04 2.12 2.20 2jjxA1 VAL 164 HG13 0.06 0.03 0.04 -0.04 0.97 1.06 2jjxA1 VAL 164 HG23 0.32 -0.03 -0.13 -0.04 0.95 1.07 2jjxA1 ASP 165 H 0.23 0.23 0.05 -0.55 8.40 8.36 2jjxA1 ASP 165 HA 0.15 -0.00 0.32 -0.75 4.63 4.34 2jjxA1 ASP 165 HB2 0.14 0.05 0.07 -0.04 2.71 2.94 2jjxA1 ASP 165 HB3 0.16 0.04 0.02 -0.04 2.70 2.88 2jjxA1 GLY 166 H 0.15 0.13 -0.67 -0.55 8.43 7.49 2jjxA1 GLY 166 HA2 0.03 0.15 0.08 -0.51 4.01 3.75 2jjxA1 GLY 166 HA3 -0.12 0.12 0.35 -0.51 4.01 3.85 2jjxA1 VAL 167 H -0.12 0.28 0.03 -0.55 8.24 7.87 2jjxA1 VAL 167 HA 0.06 0.15 0.91 -0.75 4.13 4.50 2jjxA1 VAL 167 HB 0.02 -0.01 0.03 -0.04 2.12 2.12 2jjxA1 VAL 167 HG13 0.10 0.01 -0.17 -0.04 0.97 0.86 2jjxA1 VAL 167 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.78 2jjxA1 PHE 168 H 0.29 0.13 -0.03 -0.55 8.34 8.18 2jjxA1 PHE 168 HA 0.02 0.36 1.08 -0.75 4.62 5.33 2jjxA1 PHE 168 HB2 0.03 -0.06 -0.26 -0.04 3.15 2.82 2jjxA1 PHE 168 HB3 -0.00 -0.04 -0.13 -0.04 3.06 2.85 2jjxA1 PHE 168 HD2 0.00 -0.00 -0.56 -0.04 7.28 6.68 2jjxA1 PHE 168 HE2 0.02 -0.04 -0.23 -0.04 7.38 7.09 2jjxA1 PHE 168 HZ 0.02 -0.02 -0.18 -0.04 7.32 7.11 2jjxA1 THR 169 H 0.10 0.40 0.25 -0.55 8.28 8.48 2jjxA1 THR 169 HA 0.20 0.08 0.40 -0.75 4.39 4.32 2jjxA1 THR 169 HB 0.04 0.07 0.13 -0.04 4.32 4.52 2jjxA1 THR 169 HG23 -0.16 0.03 0.05 -0.04 1.22 1.10 2jjxA1 SER 170 H 0.11 0.14 0.02 -0.55 8.46 8.17 2jjxA1 SER 170 HA 0.10 0.18 0.75 -0.75 4.49 4.77 2jjxA1 SER 170 HB2 0.08 -0.01 0.03 -0.04 3.95 4.01 2jjxA1 SER 170 HB3 0.07 0.10 -0.10 -0.04 3.93 3.95 2jjxA1 ASP 171 H 0.06 0.16 0.10 -0.55 8.40 8.17 2jjxA1 ASP 171 HA -0.05 0.09 0.30 -0.75 4.63 4.23 2jjxA1 ASP 171 HB2 -0.09 -0.01 0.16 -0.04 2.71 2.72 2jjxA1 ASP 171 HB3 -0.21 -0.05 0.07 -0.04 2.70 2.47 2jjxA1 PRO 172 HA -0.16 0.10 0.21 -0.51 4.44 4.08 2jjxA1 PRO 172 HB2 -0.33 0.07 -0.10 -0.04 2.28 1.87 2jjxA1 PRO 172 HB3 -0.47 0.08 -0.08 -0.04 2.02 1.51 2jjxA1 PRO 172 HG2 -0.42 0.00 -0.03 -0.04 2.03 1.55 2jjxA1 PRO 172 HG3 -1.44 0.03 -0.09 -0.04 2.03 0.49 2jjxA1 PRO 172 HD2 -0.18 0.04 0.13 -0.04 3.68 3.64 2jjxA1 PRO 172 HD3 -0.29 0.29 -0.07 -0.04 3.65 3.54 2jjxA1 LYS 173 H -0.31 0.02 -0.33 -0.55 8.42 7.24 2jjxA1 LYS 173 HA -0.11 0.09 0.36 -0.75 4.32 3.91 2jjxA1 LYS 173 HB2 -0.18 0.01 0.06 -0.04 1.87 1.72 2jjxA1 LYS 173 HB3 -0.60 -0.16 0.09 -0.04 1.79 1.08 2jjxA1 LYS 173 HG2 0.05 -0.02 -0.04 -0.04 1.46 1.41 2jjxA1 LYS 173 HG3 0.14 0.08 -0.36 -0.04 1.46 1.28 2jjxA1 LYS 173 HD2 0.01 0.06 -0.03 -0.04 1.69 1.68 2jjxA1 LYS 173 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.60 2jjxA1 LYS 173 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 2jjxA1 LYS 173 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2jjxA1 HIS 174 H -0.53 -0.02 -0.16 -0.55 8.41 7.16 2jjxA1 HIS 174 HA -0.02 0.09 0.37 -0.75 4.63 4.32 2jjxA1 HIS 174 HB2 -0.02 -0.15 0.22 -0.04 3.26 3.28 2jjxA1 HIS 174 HB3 -0.01 0.04 0.07 -0.04 3.20 3.25 2jjxA1 HIS 174 HD2 -0.00 0.03 0.05 -0.04 6.97 7.00 2jjxA1 HIS 174 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.72 2jjxA1 ASN 175 H 0.10 0.38 0.06 -0.55 8.53 8.52 2jjxA1 ASN 175 HA 0.03 0.05 -0.03 -0.75 4.76 4.06 2jjxA1 ASN 175 HB2 0.01 0.22 -0.11 -0.04 2.88 2.95 2jjxA1 ASN 175 HB3 0.02 -0.03 0.06 -0.04 2.79 2.80 2jjxA1 ASN 175 HD21 0.06 0.01 -0.02 -0.04 7.03 7.04 2jjxA1 ASN 175 HD22 0.05 -0.00 -0.03 -0.04 7.74 7.72 2jjxA1 LYS 176 H -0.00 1.17 0.73 -0.55 8.42 9.76 2jjxA1 LYS 176 HA -0.04 0.07 0.40 -0.75 4.32 4.00 2jjxA1 LYS 176 HB2 -0.00 -0.08 -0.05 -0.04 1.87 1.70 2jjxA1 LYS 176 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.78 2jjxA1 LYS 176 HG2 -0.01 -0.07 0.12 -0.04 1.46 1.46 2jjxA1 LYS 176 HG3 -0.00 0.45 0.31 -0.04 1.46 2.18 2jjxA1 LYS 176 HD2 0.01 -0.09 -0.01 -0.04 1.69 1.56 2jjxA1 LYS 176 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 2jjxA1 LYS 176 HE2 0.01 -0.01 0.08 -0.04 2.99 3.02 2jjxA1 LYS 176 HE3 0.02 0.08 0.12 -0.04 2.99 3.17 2jjxA1 SER 177 H -0.00 0.20 -0.22 -0.55 8.46 7.89 2jjxA1 SER 177 HA -0.01 0.17 0.65 -0.75 4.49 4.55 2jjxA1 SER 177 HB2 0.00 -0.02 0.19 -0.04 3.95 4.08 2jjxA1 SER 177 HB3 -0.00 0.02 0.08 -0.04 3.93 3.98 2jjxA1 ALA 178 H -0.03 0.12 -0.02 -0.55 8.40 7.93 2jjxA1 ALA 178 HA 0.03 0.01 0.73 -0.75 4.34 4.35 2jjxA1 ALA 178 HB3 -0.02 -0.09 0.05 -0.04 1.41 1.31 2jjxA1 LYS 179 H 0.05 0.02 0.21 -0.55 8.42 8.15 2jjxA1 LYS 179 HA 0.14 0.24 0.81 -0.75 4.32 4.76 2jjxA1 LYS 179 HB2 -0.12 0.03 -0.04 -0.04 1.87 1.70 2jjxA1 LYS 179 HB3 -0.01 0.09 0.03 -0.04 1.79 1.86 2jjxA1 LYS 179 HG2 -0.00 -0.09 -0.31 -0.04 1.46 1.02 2jjxA1 LYS 179 HG3 -0.07 -0.03 0.00 -0.04 1.46 1.33 2jjxA1 LYS 179 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 2jjxA1 LYS 179 HD3 -0.02 0.05 -0.07 -0.04 1.68 1.60 2jjxA1 LYS 179 HE2 0.01 0.03 -0.35 -0.04 2.99 2.63 2jjxA1 LYS 179 HE3 0.00 0.07 -0.07 -0.04 2.99 2.95 2jjxA1 MET 180 H 0.01 0.20 0.08 -0.55 8.47 8.21 2jjxA1 MET 180 HA -0.54 0.24 0.89 -0.75 4.52 4.36 2jjxA1 MET 180 HB2 -0.82 -0.04 -0.15 -0.04 2.15 1.09 2jjxA1 MET 180 HB3 -0.18 -0.02 -0.02 -0.04 2.03 1.77 2jjxA1 MET 180 HG2 -0.29 0.26 -0.24 -0.04 2.63 2.31 2jjxA1 MET 180 HG3 -1.01 -0.17 -0.33 -0.04 2.56 1.01 2jjxA1 MET 180 HE3 0.06 -0.04 -0.18 -0.04 2.10 1.90 2jjxA1 TYR 181 H -0.01 0.70 0.23 -0.55 8.29 8.66 2jjxA1 TYR 181 HA -0.04 0.06 0.54 -0.75 4.56 4.36 2jjxA1 TYR 181 HB2 -0.08 -0.07 -0.04 -0.04 3.06 2.83 2jjxA1 TYR 181 HB3 -0.05 0.16 -0.29 -0.04 2.98 2.76 2jjxA1 TYR 181 HD2 -0.04 0.27 -0.05 -0.04 7.15 7.29 2jjxA1 TYR 181 HE2 0.01 0.06 -0.23 -0.04 6.85 6.65 2jjxA1 ARG 182 H 0.06 0.05 -0.02 -0.55 8.46 8.00 2jjxA1 ARG 182 HA 0.04 0.25 0.55 -0.75 4.34 4.43 2jjxA1 ARG 182 HB2 0.01 -0.01 -0.03 -0.04 1.90 1.83 2jjxA1 ARG 182 HB3 -0.01 -0.17 0.08 -0.04 1.80 1.66 2jjxA1 ARG 182 HG2 -0.12 -0.00 -0.04 -0.04 1.67 1.47 2jjxA1 ARG 182 HG3 -0.10 0.03 -0.20 -0.04 1.67 1.36 2jjxA1 ARG 182 HD2 -0.07 0.03 -0.02 -0.04 3.22 3.12 2jjxA1 ARG 182 HD3 0.05 0.11 0.05 -0.04 3.22 3.39 2jjxA1 LYS 183 H 0.07 -0.01 -0.02 -0.55 8.42 7.91 2jjxA1 LYS 183 HA -0.02 0.38 0.91 -0.75 4.32 4.83 2jjxA1 LYS 183 HB2 -0.02 -0.13 0.02 -0.04 1.87 1.70 2jjxA1 LYS 183 HB3 -0.05 0.01 -0.18 -0.04 1.79 1.53 2jjxA1 LYS 183 HG2 -0.02 0.18 -0.06 -0.04 1.46 1.52 2jjxA1 LYS 183 HG3 -0.07 -0.05 -0.25 -0.04 1.46 1.05 2jjxA1 LYS 183 HD2 -0.04 -0.06 -0.13 -0.04 1.69 1.41 2jjxA1 LYS 183 HD3 -0.02 0.06 -0.07 -0.04 1.68 1.60 2jjxA1 LYS 183 HE2 -0.06 0.08 -0.05 -0.04 2.99 2.91 2jjxA1 LYS 183 HE3 -0.09 -0.05 -0.07 -0.04 2.99 2.73 2jjxA1 LEU 184 H -0.12 0.67 0.19 -0.55 8.37 8.56 2jjxA1 LEU 184 HA -0.24 0.07 0.81 -0.75 4.35 4.23 2jjxA1 LEU 184 HB2 -0.30 0.01 -0.30 -0.04 1.64 1.01 2jjxA1 LEU 184 HB3 -0.18 -0.02 -0.11 -0.04 1.64 1.29 2jjxA1 LEU 184 HG -0.20 0.04 -0.21 -0.04 1.64 1.22 2jjxA1 LEU 184 HD13 -0.58 -0.02 -0.01 -0.04 0.93 0.28 2jjxA1 LEU 184 HD23 -0.28 -0.01 -0.13 -0.04 0.89 0.43 2jjxA1 ASN 185 H -0.16 0.08 0.10 -0.55 8.53 8.01 2jjxA1 ASN 185 HA -0.24 0.40 0.52 -0.75 4.76 4.69 2jjxA1 ASN 185 HB2 -0.08 -0.08 0.13 -0.04 2.88 2.81 2jjxA1 ASN 185 HB3 -0.06 -0.33 -0.14 -0.04 2.79 2.22 2jjxA1 ASN 185 HD21 0.00 0.15 0.11 -0.04 7.03 7.25 2jjxA1 ASN 185 HD22 0.02 -0.32 -0.02 -0.04 7.74 7.37 2jjxA1 TYR 186 H -0.23 0.42 0.26 -0.55 8.29 8.19 2jjxA1 TYR 186 HA -0.04 0.08 0.36 -0.75 4.56 4.20 2jjxA1 TYR 186 HB2 -0.02 -0.18 0.25 -0.04 3.06 3.08 2jjxA1 TYR 186 HB3 -0.01 0.02 0.05 -0.04 2.98 3.00 2jjxA1 TYR 186 HD2 -0.02 -0.07 -0.02 -0.04 7.15 7.00 2jjxA1 TYR 186 HE2 -0.01 0.05 -0.13 -0.04 6.85 6.71 2jjxA1 ASN 187 H 0.17 0.22 0.09 -0.55 8.53 8.46 2jjxA1 ASN 187 HA 0.05 0.02 0.27 -0.75 4.76 4.35 2jjxA1 ASN 187 HB2 0.04 0.02 0.07 -0.04 2.88 2.96 2jjxA1 ASN 187 HB3 0.03 0.04 0.06 -0.04 2.79 2.88 2jjxA1 ASN 187 HD21 0.05 0.07 0.05 -0.04 7.03 7.15 2jjxA1 ASN 187 HD22 0.05 0.03 0.06 -0.04 7.74 7.84 2jjxA1 ASP 188 H -0.00 0.03 -0.75 -0.55 8.40 7.13 2jjxA1 ASP 188 HA -0.00 0.05 0.51 -0.75 4.63 4.43 2jjxA1 ASP 188 HB2 -0.08 0.04 0.07 -0.04 2.71 2.70 2jjxA1 ASP 188 HB3 -0.06 0.04 0.00 -0.04 2.70 2.64 2jjxA1 VAL 189 H -0.03 0.75 0.17 -0.55 8.24 8.58 2jjxA1 VAL 189 HA -0.06 0.03 0.37 -0.75 4.13 3.71 2jjxA1 VAL 189 HB -0.08 0.01 0.07 -0.04 2.12 2.08 2jjxA1 VAL 189 HG13 0.05 0.08 0.10 -0.04 0.97 1.16 2jjxA1 VAL 189 HG23 -0.01 -0.03 -0.09 -0.04 0.95 0.78 2jjxA1 VAL 190 H 0.02 0.27 -0.38 -0.55 8.24 7.60 2jjxA1 VAL 190 HA 0.01 0.06 0.54 -0.75 4.13 3.99 2jjxA1 VAL 190 HB 0.02 -0.07 -0.01 -0.04 2.12 2.02 2jjxA1 VAL 190 HG13 0.02 0.07 -0.07 -0.04 0.97 0.96 2jjxA1 VAL 190 HG23 0.01 0.00 -0.14 -0.04 0.95 0.79 2jjxA1 ARG 191 H 0.01 0.44 -0.10 -0.55 8.46 8.26 2jjxA1 ARG 191 HA 0.01 0.01 0.44 -0.75 4.34 4.05 2jjxA1 ARG 191 HB2 0.01 0.04 0.35 -0.04 1.90 2.26 2jjxA1 ARG 191 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 2jjxA1 ARG 191 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 2jjxA1 ARG 191 HG3 0.01 -0.03 0.09 -0.04 1.67 1.70 2jjxA1 ARG 191 HD2 0.01 0.03 -0.34 -0.04 3.22 2.87 2jjxA1 ARG 191 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 2jjxA1 GLN 192 H 0.01 0.59 -0.03 -0.55 8.47 8.49 2jjxA1 GLN 192 HA 0.03 0.06 0.41 -0.75 4.36 4.10 2jjxA1 GLN 192 HB2 0.04 0.01 0.02 -0.04 2.15 2.18 2jjxA1 GLN 192 HB3 0.05 -0.04 0.10 -0.04 2.02 2.09 2jjxA1 GLN 192 HG2 0.02 -0.13 0.08 -0.04 2.40 2.33 2jjxA1 GLN 192 HG3 0.00 0.45 0.10 -0.04 2.39 2.90 2jjxA1 GLN 192 HE21 0.07 -0.01 -0.01 -0.04 6.97 6.99 2jjxA1 GLN 192 HE22 0.01 -0.07 0.02 -0.04 7.69 7.62 2jjxA1 ASN 193 H 0.02 0.32 -1.57 -0.55 8.53 6.75 2jjxA1 ASN 193 HA 0.02 0.00 0.35 -0.75 4.76 4.37 2jjxA1 ASN 193 HB2 0.01 -0.00 0.10 -0.04 2.88 2.96 2jjxA1 ASN 193 HB3 0.02 -0.00 -0.12 -0.04 2.79 2.64 2jjxA1 ASN 193 HD21 0.02 -0.09 0.03 -0.04 7.03 6.95 2jjxA1 ASN 193 HD22 0.02 0.03 0.02 -0.04 7.74 7.77 2jjxA1 ILE 194 H 0.02 0.78 0.06 -0.55 8.25 8.55 2jjxA1 ILE 194 HA 0.05 0.17 0.85 -0.75 4.18 4.49 2jjxA1 ILE 194 HB -0.00 -0.08 0.11 -0.04 1.89 1.88 2jjxA1 ILE 194 HG12 0.08 0.12 0.04 -0.04 1.49 1.69 2jjxA1 ILE 194 HG13 0.03 0.10 -0.25 -0.04 1.21 1.04 2jjxA1 ILE 194 HG23 0.04 -0.04 -0.15 -0.04 0.93 0.75 2jjxA1 ILE 194 HD13 -0.05 -0.04 -0.08 -0.04 0.88 0.67 2jjxA1 GLN 195 H 0.05 0.23 -0.01 -0.55 8.47 8.19 2jjxA1 GLN 195 HA 0.02 0.11 0.85 -0.75 4.36 4.59 2jjxA1 GLN 195 HB2 0.03 -0.01 0.17 -0.04 2.15 2.31 2jjxA1 GLN 195 HB3 0.02 -0.06 0.03 -0.04 2.02 1.97 2jjxA1 GLN 195 HG2 0.02 -0.01 -0.21 -0.04 2.40 2.16 2jjxA1 GLN 195 HG3 0.03 0.07 -0.42 -0.04 2.39 2.03 2jjxA1 GLN 195 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 2jjxA1 GLN 195 HE22 0.02 0.04 -0.04 -0.04 7.69 7.67 2jjxA1 VAL 196 H 0.02 0.17 -0.04 -0.55 8.24 7.84 2jjxA1 VAL 196 HA 0.03 0.18 0.81 -0.75 4.13 4.40 2jjxA1 VAL 196 HB 0.01 0.01 -0.05 -0.04 2.12 2.05 2jjxA1 VAL 196 HG13 0.02 0.00 -0.16 -0.04 0.97 0.78 2jjxA1 VAL 196 HG23 0.04 -0.00 -0.23 -0.04 0.95 0.72 2jjxA1 MET 197 H 0.02 0.25 0.13 -0.55 8.47 8.33 2jjxA1 MET 197 HA 0.01 0.05 0.49 -0.75 4.52 4.31 2jjxA1 MET 197 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 2jjxA1 MET 197 HB3 0.01 0.04 -0.24 -0.04 2.03 1.80 2jjxA1 MET 197 HG2 0.03 0.06 -0.23 -0.04 2.63 2.45 2jjxA1 MET 197 HG3 0.02 -0.15 -0.19 -0.04 2.56 2.21 2jjxA1 MET 197 HE3 -0.00 -0.00 -0.09 -0.04 2.10 1.96 2jjxA1 ASP 198 H 0.03 0.05 0.08 -0.55 8.40 8.00 2jjxA1 ASP 198 HA 0.03 0.10 0.42 -0.75 4.63 4.42 2jjxA1 ASP 198 HB2 0.06 -0.02 0.12 -0.04 2.71 2.83 2jjxA1 ASP 198 HB3 0.08 -0.37 -0.10 -0.04 2.70 2.27 2jjxA1 GLN 199 H 0.02 0.18 0.21 -0.55 8.47 8.34 2jjxA1 GLN 199 HA 0.02 0.18 0.52 -0.75 4.36 4.33 2jjxA1 GLN 199 HB2 0.01 -0.07 0.18 -0.04 2.15 2.23 2jjxA1 GLN 199 HB3 0.01 0.07 0.04 -0.04 2.02 2.09 2jjxA1 GLN 199 HG2 0.01 0.09 0.08 -0.04 2.40 2.54 2jjxA1 GLN 199 HG3 0.01 -0.04 0.12 -0.04 2.39 2.44 2jjxA1 GLN 199 HE21 0.00 0.06 0.03 -0.04 6.97 7.02 2jjxA1 GLN 199 HE22 0.01 -0.02 0.03 -0.04 7.69 7.66 2jjxA1 ALA 200 H 0.03 0.09 -0.06 -0.55 8.40 7.91 2jjxA1 ALA 200 HA 0.05 0.14 0.26 -0.75 4.34 4.04 2jjxA1 ALA 200 HB3 -0.04 0.02 0.05 -0.04 1.41 1.39 2jjxA1 ALA 201 H 0.12 -0.01 -0.54 -0.55 8.40 7.43 2jjxA1 ALA 201 HA 0.10 0.13 0.41 -0.75 4.34 4.23 2jjxA1 ALA 201 HB3 0.06 0.01 -0.14 -0.04 1.41 1.30 2jjxA1 LEU 202 H 0.04 0.42 -0.25 -0.55 8.37 8.03 2jjxA1 LEU 202 HA 0.00 0.05 0.25 -0.75 4.35 3.90 2jjxA1 LEU 202 HB2 0.03 0.23 0.16 -0.04 1.64 2.02 2jjxA1 LEU 202 HB3 0.01 0.06 0.05 -0.04 1.64 1.72 2jjxA1 LEU 202 HG 0.04 0.01 -0.08 -0.04 1.64 1.58 2jjxA1 LEU 202 HD13 0.06 -0.01 -0.17 -0.04 0.93 0.77 2jjxA1 LEU 202 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.89 2jjxA1 LEU 203 H 0.01 0.63 -0.09 -0.55 8.37 8.37 2jjxA1 LEU 203 HA -0.08 0.03 0.45 -0.75 4.35 4.00 2jjxA1 LEU 203 HB2 0.03 0.04 0.08 -0.04 1.64 1.74 2jjxA1 LEU 203 HB3 0.01 0.03 -0.10 -0.04 1.64 1.54 2jjxA1 LEU 203 HG -0.01 0.02 -0.01 -0.04 1.64 1.61 2jjxA1 LEU 203 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 2jjxA1 LEU 203 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 2jjxA1 LEU 204 H 0.03 0.35 -0.30 -0.55 8.37 7.91 2jjxA1 LEU 204 HA 0.08 0.04 0.34 -0.75 4.35 4.07 2jjxA1 LEU 204 HB2 0.06 0.18 0.18 -0.04 1.64 2.02 2jjxA1 LEU 204 HB3 -0.10 0.04 -0.01 -0.04 1.64 1.53 2jjxA1 LEU 204 HG 0.08 -0.03 -0.01 -0.04 1.64 1.63 2jjxA1 LEU 204 HD13 -0.41 0.00 -0.14 -0.04 0.93 0.35 2jjxA1 LEU 204 HD23 0.01 0.00 -0.05 -0.04 0.89 0.82 2jjxA1 ALA 205 H -0.08 0.52 -0.08 -0.55 8.40 8.21 2jjxA1 ALA 205 HA -0.04 0.01 0.41 -0.75 4.34 3.96 2jjxA1 ALA 205 HB3 -0.06 0.06 0.02 -0.04 1.41 1.39 2jjxA1 ARG 206 H -0.37 0.35 -0.47 -0.55 8.46 7.42 2jjxA1 ARG 206 HA -1.45 0.06 0.35 -0.75 4.34 2.54 2jjxA1 ARG 206 HB2 -1.17 -0.06 0.10 -0.04 1.90 0.73 2jjxA1 ARG 206 HB3 -0.35 0.08 0.23 -0.04 1.80 1.71 2jjxA1 ARG 206 HG2 -0.13 0.03 0.04 -0.04 1.67 1.57 2jjxA1 ARG 206 HG3 -0.03 -0.22 0.05 -0.04 1.67 1.43 2jjxA1 ARG 206 HD2 -0.13 0.17 -0.08 -0.04 3.22 3.14 2jjxA1 ARG 206 HD3 -0.06 0.01 -0.14 -0.04 3.22 3.00 2jjxA1 ASP 207 H -0.12 0.54 -0.08 -0.55 8.40 8.19 2jjxA1 ASP 207 HA -0.12 0.01 0.42 -0.75 4.63 4.19 2jjxA1 ASP 207 HB2 0.06 0.06 0.17 -0.04 2.71 2.96 2jjxA1 ASP 207 HB3 -0.15 -0.04 0.03 -0.04 2.70 2.49 2jjxA1 TYR 208 H 0.09 0.41 -0.22 -0.55 8.29 8.02 2jjxA1 TYR 208 HA -0.02 0.16 0.84 -0.75 4.56 4.79 2jjxA1 TYR 208 HB2 -0.06 0.02 0.05 -0.04 3.06 3.04 2jjxA1 TYR 208 HB3 -0.03 0.01 0.12 -0.04 2.98 3.04 2jjxA1 TYR 208 HD2 -0.03 0.10 0.00 -0.04 7.15 7.17 2jjxA1 TYR 208 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 2jjxA1 ASN 209 H -0.02 0.22 -0.40 -0.55 8.53 7.79 2jjxA1 ASN 209 HA 0.13 -0.01 0.29 -0.75 4.76 4.41 2jjxA1 ASN 209 HB2 0.04 0.05 -0.59 -0.04 2.88 2.34 2jjxA1 ASN 209 HB3 0.07 0.01 0.16 -0.04 2.79 2.99 2jjxA1 ASN 209 HD21 0.04 -0.08 -0.01 -0.04 7.03 6.94 2jjxA1 ASN 209 HD22 0.01 0.03 -0.12 -0.04 7.74 7.62 2jjxA1 LEU 210 H 0.06 0.06 -0.25 -0.55 8.37 7.71 2jjxA1 LEU 210 HA 0.05 0.19 0.37 -0.75 4.35 4.21 2jjxA1 LEU 210 HB2 0.02 -0.05 0.02 -0.04 1.64 1.59 2jjxA1 LEU 210 HB3 0.02 -0.16 -0.06 -0.04 1.64 1.40 2jjxA1 LEU 210 HG -0.02 -0.05 -0.15 -0.04 1.64 1.38 2jjxA1 LEU 210 HD13 -0.02 -0.03 -0.17 -0.04 0.93 0.66 2jjxA1 LEU 210 HD23 -0.01 0.07 -0.30 -0.04 0.89 0.61 2jjxA1 PRO 211 HA 0.08 0.22 0.78 -0.51 4.44 5.02 2jjxA1 PRO 211 HB2 0.02 -0.02 0.00 -0.04 2.28 2.24 2jjxA1 PRO 211 HB3 0.04 -0.04 0.11 -0.04 2.02 2.10 2jjxA1 PRO 211 HG2 -0.04 0.17 0.33 -0.04 2.03 2.45 2jjxA1 PRO 211 HG3 0.10 0.02 0.15 -0.04 2.03 2.26 2jjxA1 PRO 211 HD2 0.03 0.09 0.19 -0.04 3.68 3.95 2jjxA1 PRO 211 HD3 0.09 0.60 0.31 -0.04 3.65 4.61 2jjxA1 ALA 212 H -0.03 0.45 0.34 -0.55 8.40 8.61 2jjxA1 ALA 212 HA 0.05 0.35 1.16 -0.75 4.34 5.15 2jjxA1 ALA 212 HB3 0.04 -0.05 -0.04 -0.04 1.41 1.32 2jjxA1 HIS 213 H 0.20 0.54 0.40 -0.55 8.41 9.01 2jjxA1 HIS 213 HA 0.13 0.38 1.18 -0.75 4.63 5.57 2jjxA1 HIS 213 HB2 0.26 -0.11 0.13 -0.04 3.26 3.50 2jjxA1 HIS 213 HB3 0.34 0.03 -0.05 -0.04 3.20 3.47 2jjxA1 HIS 213 HD2 0.04 -0.06 -0.29 -0.04 6.97 6.62 2jjxA1 HIS 213 HE1 0.14 0.08 -0.07 -0.04 7.75 7.86 2jjxA1 VAL 214 H 0.14 0.54 0.27 -0.55 8.24 8.64 2jjxA1 VAL 214 HA -0.07 0.36 0.99 -0.75 4.13 4.65 2jjxA1 VAL 214 HB 0.03 -0.10 0.03 -0.04 2.12 2.05 2jjxA1 VAL 214 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.84 2jjxA1 VAL 214 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.73 2jjxA1 PHE 215 H -0.42 0.40 0.25 -0.55 8.34 8.02 2jjxA1 PHE 215 HA 0.08 0.18 0.39 -0.75 4.62 4.52 2jjxA1 PHE 215 HB2 0.09 -0.07 -0.07 -0.04 3.15 3.06 2jjxA1 PHE 215 HB3 0.11 0.20 -0.34 -0.04 3.06 2.98 2jjxA1 PHE 215 HD2 0.15 0.01 -0.73 -0.04 7.28 6.67 2jjxA1 PHE 215 HE2 0.24 -0.03 -0.21 -0.04 7.38 7.33 2jjxA1 PHE 215 HZ 0.20 0.02 -0.19 -0.04 7.32 7.31 2jjxA1 ASN 216 H 0.33 0.20 0.04 -0.55 8.53 8.56 2jjxA1 ASN 216 HA 0.16 0.16 0.42 -0.75 4.76 4.74 2jjxA1 ASN 216 HB2 0.16 0.01 -0.02 -0.04 2.88 2.99 2jjxA1 ASN 216 HB3 0.17 0.03 0.11 -0.04 2.79 3.06 2jjxA1 ASN 216 HD21 0.07 0.06 -0.13 -0.04 7.03 6.99 2jjxA1 ASN 216 HD22 0.09 0.06 -0.11 -0.04 7.74 7.74 2jjxA1 PHE 217 H 0.25 0.82 0.40 -0.55 8.34 9.26 2jjxA1 PHE 217 HA 0.42 0.08 0.28 -0.75 4.62 4.64 2jjxA1 PHE 217 HB2 0.04 -0.07 0.06 -0.04 3.15 3.14 2jjxA1 PHE 217 HB3 0.11 -0.03 -0.04 -0.04 3.06 3.06 2jjxA1 PHE 217 HD2 0.28 -0.01 -0.14 -0.04 7.28 7.37 2jjxA1 PHE 217 HE2 0.10 0.03 -0.12 -0.04 7.38 7.35 2jjxA1 PHE 217 HZ 0.00 0.10 -0.04 -0.04 7.32 7.35 2jjxA1 ASP 218 H 0.23 0.04 -0.15 -0.55 8.40 7.98 2jjxA1 ASP 218 HA 0.03 0.09 0.28 -0.75 4.63 4.28 2jjxA1 ASP 218 HB2 0.07 -0.10 0.02 -0.04 2.71 2.66 2jjxA1 ASP 218 HB3 -0.01 0.07 0.08 -0.04 2.70 2.80 2jjxA1 GLU 219 H 0.13 0.32 -0.76 -0.55 8.60 7.74 2jjxA1 GLU 219 HA 0.02 0.19 0.89 -0.75 4.29 4.64 2jjxA1 GLU 219 HB2 0.09 -0.05 0.06 -0.04 2.09 2.15 2jjxA1 GLU 219 HB3 0.05 0.01 0.02 -0.04 1.99 2.04 2jjxA1 GLU 219 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.25 2jjxA1 GLU 219 HG3 0.05 -0.05 -0.01 -0.04 2.34 2.29 2jjxA1 PRO 220 HA 0.05 0.00 0.31 -0.51 4.44 4.30 2jjxA1 PRO 220 HB2 0.02 0.03 0.04 -0.04 2.28 2.33 2jjxA1 PRO 220 HB3 0.06 0.03 0.11 -0.04 2.02 2.17 2jjxA1 PRO 220 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2jjxA1 PRO 220 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 2jjxA1 PRO 220 HD2 -0.01 0.09 0.35 -0.04 3.68 4.08 2jjxA1 PRO 220 HD3 -0.01 0.23 0.03 -0.04 3.65 3.86 2jjxA1 GLY 221 H -0.06 0.14 0.14 -0.55 8.43 8.11 2jjxA1 GLY 221 HA2 -0.05 0.04 0.40 -0.51 4.01 3.88 2jjxA1 GLY 221 HA3 -0.03 0.17 0.37 -0.51 4.01 4.01 2jjxA1 VAL 222 H -0.04 0.60 -0.38 -0.55 8.24 7.87 2jjxA1 VAL 222 HA -0.09 0.01 0.22 -0.75 4.13 3.52 2jjxA1 VAL 222 HB -0.03 -0.03 0.07 -0.04 2.12 2.09 2jjxA1 VAL 222 HG13 0.03 0.14 0.06 -0.04 0.97 1.16 2jjxA1 VAL 222 HG23 -0.09 -0.03 -0.20 -0.04 0.95 0.59 2jjxA1 MET 223 H -0.17 0.12 -0.33 -0.55 8.47 7.55 2jjxA1 MET 223 HA -0.55 0.09 0.31 -0.75 4.52 3.61 2jjxA1 MET 223 HB2 -0.06 -0.05 -0.03 -0.04 2.15 1.97 2jjxA1 MET 223 HB3 -0.07 0.08 -0.07 -0.04 2.03 1.93 2jjxA1 MET 223 HG2 -0.02 0.07 -0.06 -0.04 2.63 2.58 2jjxA1 MET 223 HG3 -0.03 -0.04 -0.05 -0.04 2.56 2.40 2jjxA1 MET 223 HE3 0.32 -0.02 -0.13 -0.04 2.10 2.23 2jjxA1 ARG 224 H -0.12 0.41 -0.21 -0.55 8.46 7.99 2jjxA1 ARG 224 HA -0.07 0.14 0.44 -0.75 4.34 4.10 2jjxA1 ARG 224 HB2 -0.07 -0.09 0.11 -0.04 1.90 1.81 2jjxA1 ARG 224 HB3 -0.06 0.02 0.02 -0.04 1.80 1.74 2jjxA1 ARG 224 HG2 -0.04 0.06 -0.04 -0.04 1.67 1.61 2jjxA1 ARG 224 HG3 -0.04 -0.04 -0.11 -0.04 1.67 1.45 2jjxA1 ARG 224 HD2 -0.04 -0.03 -0.10 -0.04 3.22 3.01 2jjxA1 ARG 224 HD3 -0.04 0.06 -0.07 -0.04 3.22 3.13 2jjxA1 ARG 225 H -0.10 0.35 -0.08 -0.55 8.46 8.07 2jjxA1 ARG 225 HA -0.08 0.05 0.29 -0.75 4.34 3.84 2jjxA1 ARG 225 HB2 -0.09 0.12 0.07 -0.04 1.90 1.95 2jjxA1 ARG 225 HB3 -0.06 -0.04 -0.06 -0.04 1.80 1.60 2jjxA1 ARG 225 HG2 -0.05 -0.00 -0.05 -0.04 1.67 1.53 2jjxA1 ARG 225 HG3 -0.06 0.03 -0.26 -0.04 1.67 1.35 2jjxA1 ARG 225 HD2 -0.03 -0.00 -0.07 -0.04 3.22 3.08 2jjxA1 ARG 225 HD3 -0.03 0.01 -0.06 -0.04 3.22 3.10 2jjxA1 ILE 226 H -0.19 0.44 -0.26 -0.55 8.25 7.69 2jjxA1 ILE 226 HA -0.17 0.18 0.25 -0.75 4.18 3.68 2jjxA1 ILE 226 HB -0.32 0.01 0.02 -0.04 1.89 1.56 2jjxA1 ILE 226 HG12 -0.11 0.09 -0.06 -0.04 1.49 1.37 2jjxA1 ILE 226 HG13 -0.23 0.06 -0.01 -0.04 1.21 1.00 2jjxA1 ILE 226 HG23 -0.50 0.01 -0.17 -0.04 0.93 0.23 2jjxA1 ILE 226 HD13 -0.52 -0.07 -0.23 -0.04 0.88 0.03 2jjxA1 CYS 227 H -0.12 0.22 -0.38 -0.55 8.50 7.67 2jjxA1 CYS 227 HA -0.02 0.09 0.41 -0.75 4.58 4.30 2jjxA1 CYS 227 HB2 -0.04 0.04 0.16 -0.04 2.97 3.09 2jjxA1 CYS 227 HB3 -0.00 0.01 0.05 -0.04 2.97 2.98 2jjxA1 LEU 228 H -0.10 0.42 -0.29 -0.55 8.37 7.86 2jjxA1 LEU 228 HA -0.09 0.07 0.57 -0.75 4.35 4.14 2jjxA1 LEU 228 HB2 -0.08 -0.01 0.09 -0.04 1.64 1.59 2jjxA1 LEU 228 HB3 -0.07 -0.10 0.09 -0.04 1.64 1.52 2jjxA1 LEU 228 HG -0.06 0.12 -0.05 -0.04 1.64 1.61 2jjxA1 LEU 228 HD13 -0.04 -0.05 -0.09 -0.04 0.93 0.70 2jjxA1 LEU 228 HD23 -0.05 0.01 0.01 -0.04 0.89 0.82 2jjxA1 GLY 229 H -0.18 0.45 -0.59 -0.55 8.43 7.55 2jjxA1 GLY 229 HA2 -0.24 0.23 0.18 -0.51 4.01 3.67 2jjxA1 GLY 229 HA3 -0.16 -0.00 0.56 -0.51 4.01 3.89 2jjxA1 GLU 230 H -0.14 0.35 -0.21 -0.55 8.60 8.06 2jjxA1 GLU 230 HA -0.13 0.02 0.32 -0.75 4.29 3.74 2jjxA1 GLU 230 HB2 -0.08 -0.08 -0.25 -0.04 2.09 1.63 2jjxA1 GLU 230 HB3 -0.04 -0.11 -0.08 -0.04 1.99 1.73 2jjxA1 GLU 230 HG2 -0.05 0.02 -0.08 -0.04 2.34 2.18 2jjxA1 GLU 230 HG3 -0.07 0.11 -0.04 -0.04 2.34 2.30 2jjxA1 HIS 231 H 0.03 0.08 0.01 -0.55 8.41 7.99 2jjxA1 HIS 231 HA 0.05 0.29 0.89 -0.75 4.63 5.11 2jjxA1 HIS 231 HB2 0.03 -0.08 0.18 -0.04 3.26 3.34 2jjxA1 HIS 231 HB3 0.04 -0.04 0.09 -0.04 3.20 3.25 2jjxA1 HIS 231 HD2 0.01 -0.07 -0.02 -0.04 6.97 6.84 2jjxA1 HIS 231 HE1 0.05 -0.02 -0.05 -0.04 7.75 7.69 2jjxA1 VAL 232 H 0.07 0.38 -0.10 -0.55 8.24 8.04 2jjxA1 VAL 232 HA 0.08 0.10 0.69 -0.75 4.13 4.25 2jjxA1 VAL 232 HB 0.03 0.02 0.00 -0.04 2.12 2.13 2jjxA1 VAL 232 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.71 2jjxA1 VAL 232 HG23 0.06 -0.03 -0.01 -0.04 0.95 0.92 2jjxA1 GLY 233 H 0.09 0.01 0.16 -0.55 8.43 8.15 2jjxA1 GLY 233 HA2 0.11 0.38 0.61 -0.51 4.01 4.61 2jjxA1 GLY 233 HA3 0.22 0.05 0.50 -0.51 4.01 4.28 2jjxA1 THR 234 H 0.14 0.64 0.45 -0.55 8.28 8.95 2jjxA1 THR 234 HA 0.06 0.40 0.92 -0.75 4.39 5.01 2jjxA1 THR 234 HB 0.02 -0.11 0.13 -0.04 4.32 4.33 2jjxA1 THR 234 HG23 -0.01 -0.03 -0.33 -0.04 1.22 0.81 2jjxA1 LEU 235 H 0.01 0.43 0.15 -0.55 8.37 8.42 2jjxA1 LEU 235 HA -0.26 0.29 1.12 -0.75 4.35 4.75 2jjxA1 LEU 235 HB2 0.08 0.10 0.04 -0.04 1.64 1.82 2jjxA1 LEU 235 HB3 -0.03 -0.17 0.20 -0.04 1.64 1.61 2jjxA1 LEU 235 HG -0.10 0.10 -0.06 -0.04 1.64 1.54 2jjxA1 LEU 235 HD13 0.09 -0.02 -0.09 -0.04 0.93 0.87 2jjxA1 LEU 235 HD23 -0.32 0.03 -0.24 -0.04 0.89 0.31 2jjxA1 ILE 236 H -0.15 0.69 0.29 -0.55 8.25 8.53 2jjxA1 ILE 236 HA -0.19 0.21 0.82 -0.75 4.18 4.28 2jjxA1 ILE 236 HB -0.00 -0.05 0.12 -0.04 1.89 1.92 2jjxA1 ILE 236 HG12 -0.08 -0.06 -0.29 -0.04 1.49 1.02 2jjxA1 ILE 236 HG13 -0.04 0.10 -0.10 -0.04 1.21 1.12 2jjxA1 ILE 236 HG23 -0.07 -0.01 -0.17 -0.04 0.93 0.64 2jjxA1 ILE 236 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 2jjxA1 ASN 237 H -0.39 0.67 0.37 -0.55 8.53 8.63 2jjxA1 ASN 237 HA -0.34 0.27 0.78 -0.75 4.76 4.72 2jjxA1 ASN 237 HB2 -0.16 0.10 -0.15 -0.04 2.88 2.63 2jjxA1 ASN 237 HB3 -0.18 -0.35 -0.18 -0.04 2.79 2.05 2jjxA1 ASN 237 HD21 -0.00 0.14 0.04 -0.04 7.03 7.16 2jjxA1 ASN 237 HD22 -0.08 -0.32 0.19 -0.04 7.74 7.49 2jjxA1 ASP 238 H -0.16 0.23 0.18 -0.55 8.40 8.11 2jjxA1 ASP 238 HA -0.19 0.03 1.01 -0.75 4.63 4.73 2jjxA1 ASP 238 HB2 0.15 0.06 0.09 -0.04 2.71 2.97 2jjxA1 ASP 238 HB3 0.03 0.05 0.14 -0.04 2.70 2.88 2jjxA1 ASP 239 H -0.12 -0.05 -0.10 -0.55 8.40 7.58 2jjxA1 ASP 239 HA -0.03 0.10 0.26 -0.75 4.63 4.21 2jjxA1 ASP 239 HB2 -0.07 -0.04 -0.07 -0.04 2.71 2.49 2jjxA1 ASP 239 HB3 -0.04 -0.02 0.04 -0.04 2.70 2.64 2jjxA1 ALA 240 H -0.03 0.20 0.07 -0.55 8.40 8.08 2jjxA1 ALA 240 HA -0.04 0.16 1.02 -0.75 4.34 4.73 2jjxA1 ALA 240 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 2jjxA1 SER 241 H -0.03 0.06 0.07 -0.55 8.46 8.01 2jjxA1 SER 241 HA -0.02 -0.07 -0.01 -0.75 4.49 3.64 2jjxA1 SER 241 HB2 0.07 0.04 0.03 -0.04 3.95 4.05 2jjxA1 SER 241 HB3 0.05 0.19 0.11 -0.04 3.93 4.25 2jjxA1 LEU 242 H 0.06 0.13 0.17 -0.55 8.37 8.19 2jjxA1 LEU 242 HA 0.02 0.25 0.85 -0.75 4.35 4.72 2jjxA1 LEU 242 HB2 -0.02 0.07 0.07 -0.04 1.64 1.72 2jjxA1 LEU 242 HB3 -0.00 -0.21 0.16 -0.04 1.64 1.55 2jjxA1 LEU 242 HG -0.03 -0.00 0.15 -0.04 1.64 1.72 2jjxA1 LEU 242 HD13 -0.02 0.04 0.03 -0.04 0.93 0.94 2jjxA1 LEU 242 HD23 -0.08 0.01 0.00 -0.04 0.89 0.78 2jjxA1 LEU 243 H 0.00 0.25 0.13 -0.55 8.37 8.21 2jjxA1 LEU 243 HA -0.04 -0.09 0.76 -0.75 4.35 4.23 2jjxA1 LEU 243 HB2 -0.02 0.11 -0.67 -0.04 1.64 1.01 2jjxA1 LEU 243 HB3 -0.03 0.05 -0.03 -0.04 1.64 1.60 2jjxA1 LEU 243 HG -0.16 0.04 -0.08 -0.04 1.64 1.40 2jjxA1 LEU 243 HD13 -0.51 -0.03 -0.09 -0.04 0.93 0.26 2jjxA1 LEU 243 HD23 -0.07 0.00 -0.06 -0.04 0.89 0.72 2jjxA1 VAL 244 H -0.02 0.56 0.27 -0.55 8.24 8.49 2jjxA1 VAL 244 HA 0.12 0.01 0.41 -0.75 4.13 3.92 2jjxA1 VAL 244 HB 0.00 -0.01 0.12 -0.04 2.12 2.19 2jjxA1 VAL 244 HG13 0.03 -0.01 0.02 -0.04 0.97 0.97 2jjxA1 VAL 244 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 2jjxA1 HIS 245 H 0.22 0.07 0.09 -0.55 8.41 8.25 2jjxA1 HIS 245 HA -0.01 0.26 0.72 -0.75 4.63 4.85 2jjxA1 HIS 245 HB2 -0.00 0.00 0.08 -0.04 3.26 3.30 2jjxA1 HIS 245 HB3 -0.01 0.12 -0.09 -0.04 3.20 3.18 2jjxA1 HIS 245 HD2 -0.00 0.00 0.03 -0.04 6.97 6.96 2jjxA1 HIS 245 HE1 0.00 0.02 0.04 -0.04 7.75 7.77