============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 2 1.000 37.608 26.173 24.291 -99.200 -91.000 TRP 16 1.040 19.556 23.780 5.052 -99.200 -91.000 TRP6 16 1.020 18.299 24.964 3.425 -99.200 -91.000 PHE 41 1.000 23.423 35.762 -5.338 -99.200 -91.000 PHE 45 1.000 21.297 51.166 -11.385 -99.200 -91.000 HIS 54 0.900 10.930 38.163 -7.125 -99.200 -91.000 PHE 65 1.000 15.394 22.765 -8.177 -99.200 -91.000 PHE 67 1.000 20.887 20.380 -4.600 -99.200 -91.000 TYR 68 0.840 18.118 17.171 3.325 -99.200 -91.000 TYR 85 0.840 11.556 39.111 -1.655 -99.200 -91.000 PHE 92 1.000 6.921 38.911 -3.323 -99.200 -91.000 HIS 103 0.900 8.079 28.630 -17.992 -99.200 -91.000 PHE 116 1.000 5.479 33.815 7.147 -99.200 -91.000 TYR 121 0.840 7.167 51.824 2.500 -99.200 -91.000 PHE 129 1.000 8.704 44.478 8.637 -99.200 -91.000 PHE 155 1.000 21.047 49.754 7.613 -99.200 -91.000 TYR 159 0.840 22.178 56.328 9.338 -99.200 -91.000 HIS 172 0.900 19.640 44.187 8.811 -99.200 -91.000 PHE 183 1.000 16.359 31.082 14.873 -99.200 -91.000 HIS 195 0.900 28.062 44.709 3.247 -99.200 -91.000 PHE 199 1.000 29.458 31.196 0.648 -99.200 -91.000 PHE 201 1.000 28.107 34.227 -5.905 -99.200 -91.000 PHE 202 1.000 30.113 43.763 -10.323 -99.200 -91.000 TYR 216 0.840 33.252 40.459 -4.448 -99.200 -91.000 HIS 220 0.900 33.588 26.721 1.500 -99.200 -91.000 PHE 228 1.000 22.806 34.128 -13.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gdjA1 GLY 63 HA2 -0.10 -0.02 0.16 -0.51 4.01 3.54 2gdjA1 GLY 63 HA3 -0.22 -0.05 0.12 -0.51 4.01 3.35 2gdjA1 PHE 64 H 0.28 0.19 0.10 -0.55 8.34 8.35 2gdjA1 PHE 64 HA -0.01 0.15 0.85 -0.75 4.62 4.86 2gdjA1 PHE 64 HB2 -0.01 -0.04 0.04 -0.04 3.15 3.11 2gdjA1 PHE 64 HB3 -0.01 0.01 0.00 -0.04 3.06 3.03 2gdjA1 PHE 64 HD2 -0.01 0.03 0.02 -0.04 7.28 7.28 2gdjA1 PHE 64 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.31 2gdjA1 PHE 64 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 2gdjA1 LYS 65 H 0.09 0.19 0.15 -0.55 8.42 8.30 2gdjA1 LYS 65 HA 0.05 0.15 0.84 -0.75 4.32 4.61 2gdjA1 LYS 65 HB2 0.03 0.01 0.08 -0.04 1.87 1.95 2gdjA1 LYS 65 HB3 0.02 -0.08 -0.14 -0.04 1.79 1.56 2gdjA1 LYS 65 HG2 0.02 0.01 -0.09 -0.04 1.46 1.36 2gdjA1 LYS 65 HG3 0.00 0.06 -0.14 -0.04 1.46 1.34 2gdjA1 LYS 65 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.60 2gdjA1 LYS 65 HD3 0.01 -0.01 -0.13 -0.04 1.68 1.51 2gdjA1 LYS 65 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 2gdjA1 LYS 65 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 2gdjA1 SER 66 H 0.04 0.21 0.16 -0.55 8.46 8.33 2gdjA1 SER 66 HA 0.03 0.25 0.93 -0.75 4.49 4.94 2gdjA1 SER 66 HB2 0.01 -0.04 0.11 -0.04 3.95 3.99 2gdjA1 SER 66 HB3 0.03 0.07 -0.18 -0.04 3.93 3.80 2gdjA1 GLY 67 H 0.01 0.19 0.15 -0.55 8.43 8.23 2gdjA1 GLY 67 HA2 0.01 0.10 0.37 -0.51 4.01 3.98 2gdjA1 GLY 67 HA3 0.01 0.02 0.43 -0.51 4.01 3.96 2gdjA1 ILE 68 H 0.01 0.17 0.23 -0.55 8.25 8.10 2gdjA1 ILE 68 HA 0.01 0.05 0.38 -0.75 4.18 3.86 2gdjA1 ILE 68 HB 0.01 -0.01 0.18 -0.04 1.89 2.03 2gdjA1 ILE 68 HG12 0.01 -0.01 0.08 -0.04 1.49 1.54 2gdjA1 ILE 68 HG13 0.01 0.03 0.04 -0.04 1.21 1.25 2gdjA1 ILE 68 HG23 0.01 0.01 -0.09 -0.04 0.93 0.83 2gdjA1 ILE 68 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 2gdjA1 ASP 69 H 0.01 0.38 -0.21 -0.55 8.40 8.04 2gdjA1 ASP 69 HA 0.01 0.08 0.40 -0.75 4.63 4.37 2gdjA1 ASP 69 HB2 0.02 0.05 0.07 -0.04 2.71 2.81 2gdjA1 ASP 69 HB3 0.02 0.04 -0.02 -0.04 2.70 2.70 2gdjA1 LEU 70 H 0.01 0.30 -0.42 -0.55 8.37 7.71 2gdjA1 LEU 70 HA 0.01 0.08 0.32 -0.75 4.35 4.00 2gdjA1 LEU 70 HB2 0.00 0.03 0.05 -0.04 1.64 1.69 2gdjA1 LEU 70 HB3 0.00 0.03 -0.01 -0.04 1.64 1.62 2gdjA1 LEU 70 HG 0.01 -0.13 -0.31 -0.04 1.64 1.17 2gdjA1 LEU 70 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 2gdjA1 LEU 70 HD23 0.02 0.12 -0.07 -0.04 0.89 0.91 2gdjA1 LEU 71 H 0.01 0.22 -0.20 -0.55 8.37 7.85 2gdjA1 LEU 71 HA 0.01 0.05 0.36 -0.75 4.35 4.02 2gdjA1 LEU 71 HB2 0.01 0.08 0.11 -0.04 1.64 1.80 2gdjA1 LEU 71 HB3 0.01 0.02 -0.03 -0.04 1.64 1.60 2gdjA1 LEU 71 HG 0.01 -0.03 0.00 -0.04 1.64 1.58 2gdjA1 LEU 71 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 2gdjA1 LEU 71 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2gdjA1 LYS 72 H 0.02 0.48 -0.17 -0.55 8.42 8.18 2gdjA1 LYS 72 HA 0.03 0.02 0.46 -0.75 4.32 4.07 2gdjA1 LYS 72 HB2 0.02 0.03 0.15 -0.04 1.87 2.03 2gdjA1 LYS 72 HB3 0.02 0.02 0.00 -0.04 1.79 1.79 2gdjA1 LYS 72 HG2 0.02 0.00 0.02 -0.04 1.46 1.46 2gdjA1 LYS 72 HG3 0.02 0.01 0.03 -0.04 1.46 1.47 2gdjA1 LYS 72 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.60 2gdjA1 LYS 72 HD3 0.02 -0.07 -0.10 -0.04 1.68 1.49 2gdjA1 LYS 72 HE2 0.02 0.06 -0.00 -0.04 2.99 3.03 2gdjA1 LYS 72 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 2gdjA1 GLN 73 H 0.01 0.49 -0.26 -0.55 8.47 8.17 2gdjA1 GLN 73 HA 0.02 0.07 0.51 -0.75 4.36 4.21 2gdjA1 GLN 73 HB2 0.01 -0.05 0.09 -0.04 2.15 2.16 2gdjA1 GLN 73 HB3 0.00 0.11 0.19 -0.04 2.02 2.28 2gdjA1 GLN 73 HG2 -0.01 -0.07 -0.02 -0.04 2.40 2.27 2gdjA1 GLN 73 HG3 -0.00 0.02 -0.21 -0.04 2.39 2.15 2gdjA1 GLN 73 HE21 -0.00 0.04 0.02 -0.04 6.97 6.99 2gdjA1 GLN 73 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 2gdjA1 ARG 74 H 0.01 0.40 -0.11 -0.55 8.46 8.21 2gdjA1 ARG 74 HA -0.01 0.07 0.46 -0.75 4.34 4.11 2gdjA1 ARG 74 HB2 -0.02 -0.04 0.08 -0.04 1.90 1.88 2gdjA1 ARG 74 HB3 0.00 0.08 0.14 -0.04 1.80 1.98 2gdjA1 ARG 74 HG2 -0.03 -0.07 -0.01 -0.04 1.67 1.51 2gdjA1 ARG 74 HG3 -0.00 0.03 -0.13 -0.04 1.67 1.53 2gdjA1 ARG 74 HD2 -0.03 0.05 0.14 -0.04 3.22 3.33 2gdjA1 ARG 74 HD3 -0.08 -0.04 0.02 -0.04 3.22 3.08 2gdjA1 SER 75 H 0.03 0.26 -0.44 -0.55 8.46 7.77 2gdjA1 SER 75 HA 0.06 0.07 0.45 -0.75 4.49 4.32 2gdjA1 SER 75 HB2 0.05 0.14 0.11 -0.04 3.95 4.20 2gdjA1 SER 75 HB3 0.07 -0.11 0.03 -0.04 3.93 3.87 2gdjA1 THR 76 H 0.05 0.32 -0.50 -0.55 8.28 7.61 2gdjA1 THR 76 HA 0.11 0.10 0.48 -0.75 4.39 4.32 2gdjA1 THR 76 HB 0.08 -0.02 0.15 -0.04 4.32 4.48 2gdjA1 THR 76 HG23 0.05 0.05 0.09 -0.04 1.22 1.37 2gdjA1 VAL 77 H 0.08 0.22 -0.51 -0.55 8.24 7.48 2gdjA1 VAL 77 HA 0.03 0.06 0.57 -0.75 4.13 4.04 2gdjA1 VAL 77 HB 0.03 0.20 0.19 -0.04 2.12 2.50 2gdjA1 VAL 77 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.70 2gdjA1 VAL 77 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 2gdjA1 TRP 78 H -0.10 0.16 0.17 -0.55 7.97 7.65 2gdjA1 TRP 78 HA 0.14 0.20 0.93 -0.75 4.62 5.14 2gdjA1 TRP 78 HB2 0.15 0.04 -0.07 -0.04 3.23 3.31 2gdjA1 TRP 78 HB3 0.09 -0.03 -0.08 -0.04 3.23 3.17 2gdjA1 TRP 78 HD1 -0.01 0.12 0.09 -0.04 7.22 7.38 2gdjA1 TRP 78 HE1 -0.01 0.71 0.23 -0.04 10.20 11.10 2gdjA1 TRP 78 HE3 0.03 0.08 -0.37 -0.04 7.59 7.28 2gdjA1 TRP 78 HZ2 -0.00 0.08 0.25 -0.04 7.44 7.73 2gdjA1 TRP 78 HZ3 -0.03 -0.05 -0.20 -0.04 7.13 6.81 2gdjA1 TRP 78 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13 2gdjA1 LYS 79 H 0.43 0.73 0.29 -0.55 8.42 9.31 2gdjA1 LYS 79 HA -0.21 0.44 1.10 -0.75 4.32 4.90 2gdjA1 LYS 79 HB2 0.30 -0.06 -0.16 -0.04 1.87 1.91 2gdjA1 LYS 79 HB3 0.09 -0.14 -0.46 -0.04 1.79 1.24 2gdjA1 LYS 79 HG2 -0.02 0.06 -0.48 -0.04 1.46 0.98 2gdjA1 LYS 79 HG3 0.07 -0.04 -0.64 -0.04 1.46 0.81 2gdjA1 LYS 79 HD2 0.16 -0.04 -0.21 -0.04 1.69 1.55 2gdjA1 LYS 79 HD3 0.11 -0.14 -0.43 -0.04 1.68 1.18 2gdjA1 LYS 79 HE2 0.09 0.03 -0.19 -0.04 2.99 2.88 2gdjA1 LYS 79 HE3 0.08 0.03 -0.18 -0.04 2.99 2.88 2gdjA1 LEU 80 H -0.12 0.59 0.22 -0.55 8.37 8.51 2gdjA1 LEU 80 HA 0.03 0.34 0.98 -0.75 4.35 4.94 2gdjA1 LEU 80 HB2 0.17 0.07 -0.02 -0.04 1.64 1.81 2gdjA1 LEU 80 HB3 -0.05 -0.13 0.09 -0.04 1.64 1.50 2gdjA1 LEU 80 HG 0.01 0.05 -0.21 -0.04 1.64 1.45 2gdjA1 LEU 80 HD13 0.15 0.03 -0.16 -0.04 0.93 0.91 2gdjA1 LEU 80 HD23 0.07 0.01 -0.06 -0.04 0.89 0.88 2gdjA1 SER 81 H -0.26 0.57 0.27 -0.55 8.46 8.49 2gdjA1 SER 81 HA -0.06 0.04 0.71 -0.75 4.49 4.43 2gdjA1 SER 81 HB2 -0.29 0.15 0.11 -0.04 3.95 3.89 2gdjA1 SER 81 HB3 -0.77 0.10 0.17 -0.04 3.93 3.39 2gdjA1 THR 82 H -0.11 0.11 0.14 -0.55 8.28 7.86 2gdjA1 THR 82 HA -0.13 0.26 0.56 -0.75 4.39 4.33 2gdjA1 THR 82 HB -0.26 -0.01 0.04 -0.04 4.32 4.06 2gdjA1 THR 82 HG23 -0.13 0.04 -0.10 -0.04 1.22 0.98 2gdjA1 SER 83 H -0.23 0.10 -0.25 -0.55 8.46 7.54 2gdjA1 SER 83 HA -0.14 0.08 0.19 -0.75 4.49 3.86 2gdjA1 SER 83 HB2 -0.02 0.26 0.28 -0.04 3.95 4.43 2gdjA1 SER 83 HB3 0.06 0.06 0.15 -0.04 3.93 4.16 2gdjA1 SER 84 H -0.11 0.03 -0.47 -0.55 8.46 7.36 2gdjA1 SER 84 HA -0.00 0.09 0.66 -0.75 4.49 4.49 2gdjA1 SER 84 HB2 -0.12 0.14 -0.25 -0.04 3.95 3.68 2gdjA1 SER 84 HB3 -0.18 0.00 -0.10 -0.04 3.93 3.61 2gdjA1 SER 85 H 0.02 0.31 0.05 -0.55 8.46 8.30 2gdjA1 SER 85 HA -0.00 0.13 0.34 -0.75 4.49 4.20 2gdjA1 SER 85 HB2 0.03 -0.10 0.15 -0.04 3.95 3.99 2gdjA1 SER 85 HB3 0.01 0.04 0.00 -0.04 3.93 3.94 2gdjA1 GLU 86 H 0.06 0.07 -0.06 -0.55 8.60 8.12 2gdjA1 GLU 86 HA 0.05 0.14 0.37 -0.75 4.29 4.10 2gdjA1 GLU 86 HB2 0.13 0.04 0.11 -0.04 2.09 2.33 2gdjA1 GLU 86 HB3 0.10 -0.01 0.14 -0.04 1.99 2.18 2gdjA1 GLU 86 HG2 0.05 0.03 0.09 -0.04 2.34 2.48 2gdjA1 GLU 86 HG3 0.07 0.01 0.18 -0.04 2.34 2.56 2gdjA1 LEU 87 H 0.05 0.01 -0.37 -0.55 8.37 7.52 2gdjA1 LEU 87 HA 0.09 0.07 0.23 -0.75 4.35 3.98 2gdjA1 LEU 87 HB2 -0.12 -0.05 -0.07 -0.04 1.64 1.36 2gdjA1 LEU 87 HB3 -0.12 -0.00 -0.04 -0.04 1.64 1.44 2gdjA1 LEU 87 HG -0.12 0.05 -0.20 -0.04 1.64 1.32 2gdjA1 LEU 87 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 2gdjA1 LEU 87 HD23 -0.44 0.00 -0.12 -0.04 0.89 0.29 2gdjA1 ASP 88 H -0.01 0.55 -0.20 -0.55 8.40 8.19 2gdjA1 ASP 88 HA 0.01 -0.01 0.19 -0.75 4.63 4.07 2gdjA1 ASP 88 HB2 -0.00 0.11 0.08 -0.04 2.71 2.85 2gdjA1 ASP 88 HB3 0.02 0.14 -0.19 -0.04 2.70 2.63 2gdjA1 SER 89 H 0.02 0.57 -0.24 -0.55 8.46 8.26 2gdjA1 SER 89 HA 0.01 0.02 0.30 -0.75 4.49 4.06 2gdjA1 SER 89 HB2 0.02 -0.00 0.08 -0.04 3.95 4.00 2gdjA1 SER 89 HB3 0.04 0.12 0.22 -0.04 3.93 4.27 2gdjA1 VAL 90 H 0.08 0.56 -0.07 -0.55 8.24 8.25 2gdjA1 VAL 90 HA 0.05 0.05 0.36 -0.75 4.13 3.83 2gdjA1 VAL 90 HB 0.20 0.04 0.01 -0.04 2.12 2.33 2gdjA1 VAL 90 HG13 0.12 0.00 -0.14 -0.04 0.97 0.91 2gdjA1 VAL 90 HG23 0.10 -0.02 -0.21 -0.04 0.95 0.78 2gdjA1 LEU 91 H 0.08 0.38 -0.46 -0.55 8.37 7.82 2gdjA1 LEU 91 HA 0.09 0.05 0.43 -0.75 4.35 4.16 2gdjA1 LEU 91 HB2 0.02 0.02 0.02 -0.04 1.64 1.66 2gdjA1 LEU 91 HB3 -0.06 0.16 -0.07 -0.04 1.64 1.63 2gdjA1 LEU 91 HG 0.13 0.11 -0.11 -0.04 1.64 1.72 2gdjA1 LEU 91 HD13 -0.05 -0.06 -0.29 -0.04 0.93 0.49 2gdjA1 LEU 91 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.78 2gdjA1 GLY 92 H 0.03 0.48 -0.50 -0.55 8.43 7.89 2gdjA1 GLY 92 HA2 0.02 0.01 0.28 -0.51 4.01 3.80 2gdjA1 GLY 92 HA3 0.05 0.09 0.53 -0.51 4.01 4.17 2gdjA1 GLY 93 H 0.03 0.47 -0.20 -0.55 8.43 8.18 2gdjA1 GLY 93 HA2 -0.01 -0.10 0.18 -0.51 4.01 3.57 2gdjA1 GLY 93 HA3 0.04 0.21 0.68 -0.51 4.01 4.43 2gdjA1 GLY 94 H 0.03 0.37 -0.23 -0.55 8.43 8.05 2gdjA1 GLY 94 HA2 0.02 -0.17 0.25 -0.51 4.01 3.60 2gdjA1 GLY 94 HA3 0.11 0.17 0.34 -0.51 4.01 4.12 2gdjA1 LEU 95 H -0.07 0.60 0.24 -0.55 8.37 8.59 2gdjA1 LEU 95 HA -0.22 -0.01 0.47 -0.75 4.35 3.84 2gdjA1 LEU 95 HB2 -0.12 -0.00 0.12 -0.04 1.64 1.59 2gdjA1 LEU 95 HB3 -0.13 0.04 -0.01 -0.04 1.64 1.49 2gdjA1 LEU 95 HG -0.07 -0.08 0.01 -0.04 1.64 1.46 2gdjA1 LEU 95 HD13 -0.08 0.00 -0.16 -0.04 0.93 0.65 2gdjA1 LEU 95 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.83 2gdjA1 GLU 96 H -0.36 0.03 0.17 -0.55 8.60 7.88 2gdjA1 GLU 96 HA -0.26 0.27 0.68 -0.75 4.29 4.23 2gdjA1 GLU 96 HB2 -0.12 -0.17 0.05 -0.04 2.09 1.81 2gdjA1 GLU 96 HB3 -0.06 0.20 -0.07 -0.04 1.99 2.01 2gdjA1 GLU 96 HG2 -0.03 0.07 -0.13 -0.04 2.34 2.21 2gdjA1 GLU 96 HG3 -0.15 0.04 0.03 -0.04 2.34 2.21 2gdjA1 SER 97 H -0.53 0.48 0.21 -0.55 8.46 8.08 2gdjA1 SER 97 HA -0.46 0.02 0.15 -0.75 4.49 3.45 2gdjA1 SER 97 HB2 -0.45 0.07 -0.34 -0.04 3.95 3.19 2gdjA1 SER 97 HB3 -2.17 0.07 0.02 -0.04 3.93 1.81 2gdjA1 GLN 98 H -0.10 0.54 0.15 -0.55 8.47 8.51 2gdjA1 GLN 98 HA -0.03 0.01 -0.07 -0.75 4.36 3.51 2gdjA1 GLN 98 HB2 -0.05 0.22 -0.06 -0.04 2.15 2.23 2gdjA1 GLN 98 HB3 -0.03 -0.12 0.17 -0.04 2.02 2.00 2gdjA1 GLN 98 HG2 -0.01 -0.01 0.20 -0.04 2.40 2.54 2gdjA1 GLN 98 HG3 -0.00 -0.03 -0.03 -0.04 2.39 2.29 2gdjA1 GLN 98 HE21 0.06 -0.05 -0.36 -0.04 6.97 6.58 2gdjA1 GLN 98 HE22 0.07 0.03 -0.11 -0.04 7.69 7.64 2gdjA1 SER 99 H -0.06 0.29 -0.25 -0.55 8.46 7.90 2gdjA1 SER 99 HA 0.03 0.08 0.73 -0.75 4.49 4.57 2gdjA1 SER 99 HB2 0.08 0.15 -0.22 -0.04 3.95 3.92 2gdjA1 SER 99 HB3 0.30 -0.10 -0.03 -0.04 3.93 4.05 2gdjA1 VAL 100 H 0.08 0.07 0.23 -0.55 8.24 8.07 2gdjA1 VAL 100 HA 0.02 0.28 0.90 -0.75 4.13 4.59 2gdjA1 VAL 100 HB 0.03 -0.22 0.17 -0.04 2.12 2.05 2gdjA1 VAL 100 HG13 0.03 0.01 -0.21 -0.04 0.97 0.75 2gdjA1 VAL 100 HG23 -0.00 0.02 -0.19 -0.04 0.95 0.74 2gdjA1 THR 101 H 0.05 0.70 0.32 -0.55 8.28 8.80 2gdjA1 THR 101 HA 0.14 0.15 1.05 -0.75 4.39 4.98 2gdjA1 THR 101 HB 0.02 0.05 0.17 -0.04 4.32 4.52 2gdjA1 THR 101 HG23 -0.15 -0.03 -0.25 -0.04 1.22 0.75 2gdjA1 GLU 102 H 0.04 0.80 0.26 -0.55 8.60 9.15 2gdjA1 GLU 102 HA 0.11 0.31 1.12 -0.75 4.29 5.07 2gdjA1 GLU 102 HB2 0.12 -0.01 -0.01 -0.04 2.09 2.15 2gdjA1 GLU 102 HB3 0.06 0.14 0.26 -0.04 1.99 2.41 2gdjA1 GLU 102 HG2 0.15 -0.13 -0.36 -0.04 2.34 1.96 2gdjA1 GLU 102 HG3 0.15 -0.06 -0.25 -0.04 2.34 2.14 2gdjA1 PHE 103 H 0.27 0.56 0.30 -0.55 8.34 8.92 2gdjA1 PHE 103 HA 0.15 0.18 0.89 -0.75 4.62 5.08 2gdjA1 PHE 103 HB2 -0.01 -0.06 0.17 -0.04 3.15 3.22 2gdjA1 PHE 103 HB3 -0.01 -0.08 0.02 -0.04 3.06 2.95 2gdjA1 PHE 103 HD2 -0.11 0.01 -0.13 -0.04 7.28 7.01 2gdjA1 PHE 103 HE2 -0.45 0.03 -0.15 -0.04 7.38 6.76 2gdjA1 PHE 103 HZ -0.48 0.03 -0.15 -0.04 7.32 6.67 2gdjA1 ALA 104 H 0.20 0.55 0.06 -0.55 8.40 8.66 2gdjA1 ALA 104 HA 0.13 0.07 0.84 -0.75 4.34 4.62 2gdjA1 ALA 104 HB3 0.23 0.03 0.13 -0.04 1.41 1.76 2gdjA1 GLY 105 H -0.01 0.50 0.45 -0.55 8.43 8.83 2gdjA1 GLY 105 HA2 -0.61 0.18 0.60 -0.51 4.01 3.67 2gdjA1 GLY 105 HA3 -0.18 -0.07 0.39 -0.51 4.01 3.64 2gdjA1 VAL 106 H -0.30 0.33 0.22 -0.55 8.24 7.94 2gdjA1 VAL 106 HA -0.31 0.24 0.76 -0.75 4.13 4.07 2gdjA1 VAL 106 HB -0.14 -0.05 0.18 -0.04 2.12 2.07 2gdjA1 VAL 106 HG13 -0.11 0.07 0.11 -0.04 0.97 1.00 2gdjA1 VAL 106 HG23 -0.07 0.04 -0.03 -0.04 0.95 0.85 2gdjA1 PHE 107 H -0.53 0.16 0.18 -0.55 8.34 7.60 2gdjA1 PHE 107 HA 0.02 -0.07 0.40 -0.75 4.62 4.21 2gdjA1 PHE 107 HB2 0.01 0.05 0.12 -0.04 3.15 3.30 2gdjA1 PHE 107 HB3 0.02 0.03 0.05 -0.04 3.06 3.11 2gdjA1 PHE 107 HD2 0.03 -0.01 0.07 -0.04 7.28 7.32 2gdjA1 PHE 107 HE2 0.04 0.01 0.03 -0.04 7.38 7.42 2gdjA1 PHE 107 HZ 0.04 0.04 0.01 -0.04 7.32 7.37 2gdjA1 GLY 108 H 0.16 0.06 0.20 -0.55 8.43 8.30 2gdjA1 GLY 108 HA2 0.06 -0.06 0.34 -0.51 4.01 3.84 2gdjA1 GLY 108 HA3 0.07 0.15 0.39 -0.51 4.01 4.11 2gdjA1 SER 109 H 0.04 0.37 -0.23 -0.55 8.46 8.09 2gdjA1 SER 109 HA -0.01 0.17 0.30 -0.75 4.49 4.20 2gdjA1 SER 109 HB2 -0.06 -0.06 -0.21 -0.04 3.95 3.59 2gdjA1 SER 109 HB3 -0.07 0.04 -0.02 -0.04 3.93 3.84 2gdjA1 GLY 110 H 0.04 -0.09 -0.24 -0.55 8.43 7.59 2gdjA1 GLY 110 HA2 0.04 -0.00 0.15 -0.51 4.01 3.68 2gdjA1 GLY 110 HA3 0.09 0.37 0.76 -0.51 4.01 4.72 2gdjA1 LYS 111 H 0.04 0.08 -0.08 -0.55 8.42 7.91 2gdjA1 LYS 111 HA -0.04 0.18 0.29 -0.75 4.32 4.00 2gdjA1 LYS 111 HB2 0.06 -0.14 0.07 -0.04 1.87 1.82 2gdjA1 LYS 111 HB3 0.07 0.04 0.02 -0.04 1.79 1.87 2gdjA1 LYS 111 HG2 0.11 0.23 -0.09 -0.04 1.46 1.66 2gdjA1 LYS 111 HG3 0.04 -0.11 -0.08 -0.04 1.46 1.28 2gdjA1 LYS 111 HD2 0.09 -0.16 0.10 -0.04 1.69 1.68 2gdjA1 LYS 111 HD3 0.05 0.04 0.07 -0.04 1.68 1.79 2gdjA1 LYS 111 HE2 0.08 -0.10 -0.07 -0.04 2.99 2.86 2gdjA1 LYS 111 HE3 0.07 -0.03 -0.20 -0.04 2.99 2.79 2gdjA1 THR 112 H 0.05 0.04 -0.20 -0.55 8.28 7.62 2gdjA1 THR 112 HA 0.12 0.10 0.31 -0.75 4.39 4.17 2gdjA1 THR 112 HB 0.08 -0.02 -0.01 -0.04 4.32 4.33 2gdjA1 THR 112 HG23 0.25 0.04 -0.20 -0.04 1.22 1.26 2gdjA1 GLN 113 H 0.01 0.03 -0.38 -0.55 8.47 7.59 2gdjA1 GLN 113 HA -0.03 0.06 0.34 -0.75 4.36 3.97 2gdjA1 GLN 113 HB2 -0.01 0.16 0.06 -0.04 2.15 2.32 2gdjA1 GLN 113 HB3 -0.03 0.03 -0.04 -0.04 2.02 1.94 2gdjA1 GLN 113 HG2 -0.01 -0.18 -0.04 -0.04 2.40 2.14 2gdjA1 GLN 113 HG3 -0.00 0.10 -0.05 -0.04 2.39 2.39 2gdjA1 GLN 113 HE21 -0.18 0.05 -0.09 -0.04 6.97 6.72 2gdjA1 GLN 113 HE22 -0.07 -0.12 -0.11 -0.04 7.69 7.34 2gdjA1 ILE 114 H -0.12 0.54 -0.21 -0.55 8.25 7.92 2gdjA1 ILE 114 HA -0.20 0.05 0.35 -0.75 4.18 3.63 2gdjA1 ILE 114 HB -0.51 0.12 0.06 -0.04 1.89 1.52 2gdjA1 ILE 114 HG12 -0.47 -0.01 -0.04 -0.04 1.49 0.93 2gdjA1 ILE 114 HG13 -0.27 0.06 -0.03 -0.04 1.21 0.94 2gdjA1 ILE 114 HG23 -0.80 0.01 -0.19 -0.04 0.93 -0.09 2gdjA1 ILE 114 HD13 -0.66 -0.01 -0.14 -0.04 0.88 0.02 2gdjA1 MET 115 H -0.08 0.32 -0.28 -0.55 8.47 7.88 2gdjA1 MET 115 HA -0.14 0.08 0.29 -0.75 4.52 4.00 2gdjA1 MET 115 HB2 0.03 0.08 0.01 -0.04 2.15 2.22 2gdjA1 MET 115 HB3 -0.34 -0.02 -0.06 -0.04 2.03 1.57 2gdjA1 MET 115 HG2 -0.09 0.35 0.01 -0.04 2.63 2.86 2gdjA1 MET 115 HG3 -0.08 -0.16 -0.15 -0.04 2.56 2.14 2gdjA1 MET 115 HE3 -0.22 0.04 -0.17 -0.04 2.10 1.70 2gdjA1 HIS 116 H 0.21 0.36 -0.39 -0.55 8.41 8.05 2gdjA1 HIS 116 HA 0.18 0.05 0.45 -0.75 4.63 4.55 2gdjA1 HIS 116 HB2 -0.00 0.11 0.17 -0.04 3.26 3.50 2gdjA1 HIS 116 HB3 -0.01 -0.00 -0.14 -0.04 3.20 3.00 2gdjA1 HIS 116 HD2 -0.27 0.00 -0.09 -0.04 6.97 6.57 2gdjA1 HIS 116 HE1 0.03 0.01 -0.18 -0.04 7.75 7.56 2gdjA1 GLN 117 H 0.06 0.70 0.08 -0.55 8.47 8.77 2gdjA1 GLN 117 HA 0.05 0.02 0.37 -0.75 4.36 4.05 2gdjA1 GLN 117 HB2 -0.02 -0.08 0.14 -0.04 2.15 2.15 2gdjA1 GLN 117 HB3 -0.07 0.08 0.11 -0.04 2.02 2.10 2gdjA1 GLN 117 HG2 -0.04 0.14 0.02 -0.04 2.40 2.47 2gdjA1 GLN 117 HG3 0.03 0.02 -0.12 -0.04 2.39 2.27 2gdjA1 GLN 117 HE21 0.08 0.15 -0.00 -0.04 6.97 7.15 2gdjA1 GLN 117 HE22 0.10 -0.06 -0.00 -0.04 7.69 7.70 2gdjA1 SER 118 H -0.02 0.49 -0.47 -0.55 8.46 7.92 2gdjA1 SER 118 HA 0.01 0.08 0.32 -0.75 4.49 4.15 2gdjA1 SER 118 HB2 -0.05 0.07 0.01 -0.04 3.95 3.94 2gdjA1 SER 118 HB3 -0.02 -0.00 -0.12 -0.04 3.93 3.74 2gdjA1 CYS 119 H 0.06 0.35 -0.28 -0.55 8.50 8.08 2gdjA1 CYS 119 HA 0.08 0.08 0.39 -0.75 4.58 4.38 2gdjA1 CYS 119 HB2 0.14 0.04 0.03 -0.04 2.97 3.15 2gdjA1 CYS 119 HB3 0.14 0.01 -0.07 -0.04 2.97 3.00 2gdjA1 VAL 120 H 0.08 0.34 -0.36 -0.55 8.24 7.74 2gdjA1 VAL 120 HA 0.05 0.03 0.40 -0.75 4.13 3.86 2gdjA1 VAL 120 HB 0.07 0.12 0.11 -0.04 2.12 2.37 2gdjA1 VAL 120 HG13 0.03 -0.01 -0.34 -0.04 0.97 0.61 2gdjA1 VAL 120 HG23 0.06 -0.01 -0.06 -0.04 0.95 0.90 2gdjA1 ASN 121 H 0.09 0.72 0.02 -0.55 8.53 8.81 2gdjA1 ASN 121 HA 0.11 0.01 0.30 -0.75 4.76 4.42 2gdjA1 ASN 121 HB2 0.14 0.06 0.06 -0.04 2.88 3.10 2gdjA1 ASN 121 HB3 0.43 -0.03 0.04 -0.04 2.79 3.19 2gdjA1 ASN 121 HD21 0.10 -0.14 -0.39 -0.04 7.03 6.57 2gdjA1 ASN 121 HD22 0.03 0.65 -0.06 -0.04 7.74 8.31 2gdjA1 LEU 122 H 0.08 0.27 -0.67 -0.55 8.37 7.51 2gdjA1 LEU 122 HA 0.10 0.02 0.21 -0.75 4.35 3.93 2gdjA1 LEU 122 HB2 0.09 0.14 0.04 -0.04 1.64 1.87 2gdjA1 LEU 122 HB3 0.06 0.09 -0.18 -0.04 1.64 1.57 2gdjA1 LEU 122 HG 0.14 -0.07 -0.16 -0.04 1.64 1.52 2gdjA1 LEU 122 HD13 0.07 -0.00 -0.38 -0.04 0.93 0.58 2gdjA1 LEU 122 HD23 0.11 0.00 -0.06 -0.04 0.89 0.90 2gdjA1 GLN 123 H 0.03 0.41 -0.55 -0.55 8.47 7.82 2gdjA1 GLN 123 HA -0.01 0.19 0.61 -0.75 4.36 4.39 2gdjA1 GLN 123 HB2 -0.00 0.07 0.03 -0.04 2.15 2.21 2gdjA1 GLN 123 HB3 -0.01 -0.14 0.10 -0.04 2.02 1.93 2gdjA1 GLN 123 HG2 0.03 0.14 -0.05 -0.04 2.40 2.48 2gdjA1 GLN 123 HG3 0.01 -0.15 -0.16 -0.04 2.39 2.05 2gdjA1 GLN 123 HE21 0.03 0.75 -0.04 -0.04 6.97 7.66 2gdjA1 GLN 123 HE22 0.04 -0.10 -0.14 -0.04 7.69 7.46 2gdjA1 ASN 124 H -0.02 0.66 -0.53 -0.55 8.53 8.09 2gdjA1 ASN 124 HA -0.10 0.13 0.86 -0.75 4.76 4.89 2gdjA1 ASN 124 HB2 -0.25 0.01 -0.06 -0.04 2.88 2.54 2gdjA1 ASN 124 HB3 -0.36 0.06 0.19 -0.04 2.79 2.65 2gdjA1 ASN 124 HD21 -0.64 -0.02 -0.02 -0.04 7.03 6.30 2gdjA1 ASN 124 HD22 -1.31 0.01 -0.02 -0.04 7.74 6.38 2gdjA1 PRO 125 HA 0.00 0.17 0.41 -0.51 4.44 4.51 2gdjA1 PRO 125 HB2 0.02 -0.00 0.01 -0.04 2.28 2.27 2gdjA1 PRO 125 HB3 -0.01 0.09 0.13 -0.04 2.02 2.19 2gdjA1 PRO 125 HG2 -0.02 -0.06 0.08 -0.04 2.03 2.00 2gdjA1 PRO 125 HG3 -0.02 0.02 0.09 -0.04 2.03 2.09 2gdjA1 PRO 125 HD2 -0.06 0.10 0.27 -0.04 3.68 3.95 2gdjA1 PRO 125 HD3 -0.03 0.23 0.02 -0.04 3.65 3.82 2gdjA1 GLU 126 H -0.01 0.09 -0.34 -0.55 8.60 7.79 2gdjA1 GLU 126 HA 0.11 0.11 0.52 -0.75 4.29 4.28 2gdjA1 GLU 126 HB2 0.03 0.02 -0.01 -0.04 2.09 2.10 2gdjA1 GLU 126 HB3 0.18 -0.02 0.11 -0.04 1.99 2.22 2gdjA1 GLU 126 HG2 0.06 0.01 0.03 -0.04 2.34 2.39 2gdjA1 GLU 126 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 2gdjA1 PHE 127 H 0.12 0.78 -0.26 -0.55 8.34 8.43 2gdjA1 PHE 127 HA -0.25 0.09 0.87 -0.75 4.62 4.57 2gdjA1 PHE 127 HB2 -0.05 0.43 0.20 -0.04 3.15 3.68 2gdjA1 PHE 127 HB3 -0.12 -0.15 0.16 -0.04 3.06 2.91 2gdjA1 PHE 127 HD2 0.01 0.06 -0.26 -0.04 7.28 7.06 2gdjA1 PHE 127 HE2 0.05 -0.01 -0.06 -0.04 7.38 7.31 2gdjA1 PHE 127 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.29 2gdjA1 LEU 128 H 0.01 0.39 -0.24 -0.55 8.37 7.98 2gdjA1 LEU 128 HA 0.03 0.25 0.95 -0.75 4.35 4.82 2gdjA1 LEU 128 HB2 0.07 0.06 0.18 -0.04 1.64 1.91 2gdjA1 LEU 128 HB3 0.09 -0.03 -0.06 -0.04 1.64 1.60 2gdjA1 LEU 128 HG 0.06 -0.01 -0.07 -0.04 1.64 1.58 2gdjA1 LEU 128 HD13 0.01 -0.03 -0.19 -0.04 0.93 0.68 2gdjA1 LEU 128 HD23 -0.56 0.00 -0.00 -0.04 0.89 0.29 2gdjA1 PHE 129 H -0.04 0.74 0.21 -0.55 8.34 8.70 2gdjA1 PHE 129 HA 0.04 0.11 0.82 -0.75 4.62 4.84 2gdjA1 PHE 129 HB2 0.12 -0.03 0.05 -0.04 3.15 3.25 2gdjA1 PHE 129 HB3 0.05 -0.05 -0.02 -0.04 3.06 3.01 2gdjA1 PHE 129 HD2 0.04 0.05 -0.20 -0.04 7.28 7.12 2gdjA1 PHE 129 HE2 -0.01 0.04 -0.01 -0.04 7.38 7.36 2gdjA1 PHE 129 HZ -0.15 -0.12 -0.01 -0.04 7.32 7.00 2gdjA1 TYR 130 H -0.11 0.27 0.19 -0.55 8.29 8.09 2gdjA1 TYR 130 HA 0.21 0.16 0.57 -0.75 4.56 4.74 2gdjA1 TYR 130 HB2 0.17 0.07 -0.08 -0.04 3.06 3.17 2gdjA1 TYR 130 HB3 0.29 0.07 -0.30 -0.04 2.98 3.00 2gdjA1 TYR 130 HD2 0.05 0.02 -0.57 -0.04 7.15 6.60 2gdjA1 TYR 130 HE2 -0.03 0.03 -0.04 -0.04 6.85 6.77 2gdjA1 ASP 131 H 0.25 0.35 0.08 -0.55 8.40 8.53 2gdjA1 ASP 131 HA 0.06 0.03 0.63 -0.75 4.63 4.59 2gdjA1 ASP 131 HB2 0.09 0.07 0.11 -0.04 2.71 2.94 2gdjA1 ASP 131 HB3 0.13 0.22 0.19 -0.04 2.70 3.20 2gdjA1 GLU 132 H 0.03 0.19 0.22 -0.55 8.60 8.50 2gdjA1 GLU 132 HA 0.27 0.32 0.40 -0.75 4.29 4.53 2gdjA1 GLU 132 HB2 0.04 -0.06 0.13 -0.04 2.09 2.15 2gdjA1 GLU 132 HB3 0.08 -0.02 0.04 -0.04 1.99 2.05 2gdjA1 GLU 132 HG2 0.06 0.09 0.06 -0.04 2.34 2.51 2gdjA1 GLU 132 HG3 -0.09 0.06 0.15 -0.04 2.34 2.42 2gdjA1 GLU 133 H 0.07 0.05 -0.21 -0.55 8.60 7.96 2gdjA1 GLU 133 HA 0.05 0.07 0.34 -0.75 4.29 4.00 2gdjA1 GLU 133 HB2 0.05 0.00 -0.02 -0.04 2.09 2.08 2gdjA1 GLU 133 HB3 0.04 0.03 0.06 -0.04 1.99 2.07 2gdjA1 GLU 133 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 2gdjA1 GLU 133 HG3 0.03 -0.06 0.03 -0.04 2.34 2.30 2gdjA1 ALA 134 H 0.11 0.31 -0.63 -0.55 8.40 7.64 2gdjA1 ALA 134 HA 0.06 0.15 0.90 -0.75 4.34 4.70 2gdjA1 ALA 134 HB3 0.08 0.02 -0.14 -0.04 1.41 1.33 2gdjA1 VAL 135 H 0.14 0.29 -0.03 -0.55 8.24 8.09 2gdjA1 VAL 135 HA -0.00 0.14 0.86 -0.75 4.13 4.38 2gdjA1 VAL 135 HB 0.16 -0.06 -0.04 -0.04 2.12 2.14 2gdjA1 VAL 135 HG13 -0.46 -0.00 -0.20 -0.04 0.97 0.27 2gdjA1 VAL 135 HG23 0.14 0.02 -0.22 -0.04 0.95 0.85 2gdjA1 SER 136 H -0.02 0.16 0.02 -0.55 8.46 8.07 2gdjA1 SER 136 HA 0.04 0.12 0.50 -0.75 4.49 4.39 2gdjA1 SER 136 HB2 -0.01 -0.09 0.09 -0.04 3.95 3.91 2gdjA1 SER 136 HB3 0.00 0.10 0.08 -0.04 3.93 4.07 2gdjA1 LYS 137 H 0.03 0.15 0.19 -0.55 8.42 8.24 2gdjA1 LYS 137 HA -0.07 0.17 0.33 -0.75 4.32 4.00 2gdjA1 LYS 137 HB2 0.01 -0.06 0.08 -0.04 1.87 1.86 2gdjA1 LYS 137 HB3 0.01 0.05 0.02 -0.04 1.79 1.83 2gdjA1 LYS 137 HG2 0.16 0.09 0.07 -0.04 1.46 1.74 2gdjA1 LYS 137 HG3 0.10 -0.03 0.13 -0.04 1.46 1.62 2gdjA1 LYS 137 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 2gdjA1 LYS 137 HD3 0.04 0.02 0.02 -0.04 1.68 1.73 2gdjA1 LYS 137 HE2 0.05 -0.02 0.04 -0.04 2.99 3.02 2gdjA1 LYS 137 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 2gdjA1 GLY 138 H -0.04 -0.01 -0.38 -0.55 8.43 7.46 2gdjA1 GLY 138 HA2 -0.05 0.08 0.38 -0.51 4.01 3.90 2gdjA1 GLY 138 HA3 -0.04 -0.00 0.23 -0.51 4.01 3.69 2gdjA1 GLU 139 H -0.13 0.55 -0.37 -0.55 8.60 8.10 2gdjA1 GLU 139 HA -0.09 0.11 0.57 -0.75 4.29 4.13 2gdjA1 GLU 139 HB2 -0.09 -0.18 0.08 -0.04 2.09 1.86 2gdjA1 GLU 139 HB3 -0.21 0.08 -0.02 -0.04 1.99 1.80 2gdjA1 GLU 139 HG2 -0.09 0.11 0.04 -0.04 2.34 2.35 2gdjA1 GLU 139 HG3 -0.03 -0.05 0.06 -0.04 2.34 2.28 2gdjA1 VAL 140 H -0.27 0.18 -0.27 -0.55 8.24 7.33 2gdjA1 VAL 140 HA -0.37 0.27 0.81 -0.75 4.13 4.10 2gdjA1 VAL 140 HB -0.55 -0.01 0.14 -0.04 2.12 1.66 2gdjA1 VAL 140 HG13 -0.99 0.00 -0.16 -0.04 0.97 -0.22 2gdjA1 VAL 140 HG23 -0.43 -0.02 -0.06 -0.04 0.95 0.40 2gdjA1 ALA 141 H -0.13 0.18 -0.45 -0.55 8.40 7.45 2gdjA1 ALA 141 HA -0.08 0.01 0.67 -0.75 4.34 4.18 2gdjA1 ALA 141 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 2gdjA1 GLN 142 H -0.05 0.05 0.17 -0.55 8.47 8.10 2gdjA1 GLN 142 HA -0.03 -0.02 0.36 -0.75 4.36 3.91 2gdjA1 GLN 142 HB2 -0.03 0.17 -0.12 -0.04 2.15 2.13 2gdjA1 GLN 142 HB3 -0.01 -0.01 0.19 -0.04 2.02 2.14 2gdjA1 GLN 142 HG2 -0.02 -0.01 0.06 -0.04 2.40 2.38 2gdjA1 GLN 142 HG3 -0.03 -0.08 -0.07 -0.04 2.39 2.17 2gdjA1 GLN 142 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 2gdjA1 GLN 142 HE22 -0.01 -0.00 0.02 -0.04 7.69 7.65 2gdjA1 PRO 143 HA -0.04 0.30 0.47 -0.51 4.44 4.65 2gdjA1 PRO 143 HB2 -0.03 -0.07 -0.06 -0.04 2.28 2.07 2gdjA1 PRO 143 HB3 -0.16 0.06 -0.02 -0.04 2.02 1.87 2gdjA1 PRO 143 HG2 -0.03 -0.04 -0.07 -0.04 2.03 1.86 2gdjA1 PRO 143 HG3 -0.09 0.13 0.05 -0.04 2.03 2.08 2gdjA1 PRO 143 HD2 -0.05 -0.08 0.17 -0.04 3.68 3.68 2gdjA1 PRO 143 HD3 -0.10 0.31 -0.01 -0.04 3.65 3.82 2gdjA1 LYS 144 H 0.02 0.38 0.31 -0.55 8.42 8.59 2gdjA1 LYS 144 HA 0.09 0.30 0.92 -0.75 4.32 4.87 2gdjA1 LYS 144 HB2 0.08 -0.13 -0.18 -0.04 1.87 1.59 2gdjA1 LYS 144 HB3 0.31 0.02 -0.03 -0.04 1.79 2.05 2gdjA1 LYS 144 HG2 0.11 0.05 -0.10 -0.04 1.46 1.47 2gdjA1 LYS 144 HG3 0.06 0.18 -0.32 -0.04 1.46 1.35 2gdjA1 LYS 144 HD2 0.18 -0.12 -0.14 -0.04 1.69 1.57 2gdjA1 LYS 144 HD3 0.50 -0.02 -0.09 -0.04 1.68 2.04 2gdjA1 LYS 144 HE2 0.06 0.05 0.01 -0.04 2.99 3.07 2gdjA1 LYS 144 HE3 0.15 -0.05 -0.03 -0.04 2.99 3.01 2gdjA1 ALA 145 H 0.14 0.64 0.44 -0.55 8.40 9.07 2gdjA1 ALA 145 HA 0.08 0.23 1.16 -0.75 4.34 5.05 2gdjA1 ALA 145 HB3 0.10 -0.01 -0.01 -0.04 1.41 1.44 2gdjA1 VAL 146 H 0.04 0.81 0.45 -0.55 8.24 8.99 2gdjA1 VAL 146 HA 0.09 0.16 1.03 -0.75 4.13 4.66 2gdjA1 VAL 146 HB -0.01 0.01 0.27 -0.04 2.12 2.34 2gdjA1 VAL 146 HG13 -0.01 -0.04 -0.17 -0.04 0.97 0.71 2gdjA1 VAL 146 HG23 -0.17 0.01 -0.07 -0.04 0.95 0.68 2gdjA1 TYR 147 H 0.08 1.16 0.33 -0.55 8.29 9.31 2gdjA1 TYR 147 HA -0.04 0.14 1.02 -0.75 4.56 4.93 2gdjA1 TYR 147 HB2 -0.08 0.06 -0.17 -0.04 3.06 2.83 2gdjA1 TYR 147 HB3 -0.27 -0.06 0.11 -0.04 2.98 2.72 2gdjA1 TYR 147 HD2 -0.01 0.05 -0.50 -0.04 7.15 6.64 2gdjA1 TYR 147 HE2 -0.14 -0.05 -0.21 -0.04 6.85 6.41 2gdjA1 ILE 148 H 0.01 0.90 0.34 -0.55 8.25 8.95 2gdjA1 ILE 148 HA -0.07 0.11 0.87 -0.75 4.18 4.34 2gdjA1 ILE 148 HB 0.06 0.04 0.28 -0.04 1.89 2.23 2gdjA1 ILE 148 HG12 -0.09 -0.02 -0.08 -0.04 1.49 1.26 2gdjA1 ILE 148 HG13 0.01 0.01 -0.14 -0.04 1.21 1.05 2gdjA1 ILE 148 HG23 0.09 -0.03 -0.14 -0.04 0.93 0.81 2gdjA1 ILE 148 HD13 0.15 0.03 -0.17 -0.04 0.88 0.85 2gdjA1 ASP 149 H -0.03 0.83 0.36 -0.55 8.40 9.02 2gdjA1 ASP 149 HA 0.22 0.13 0.93 -0.75 4.63 5.16 2gdjA1 ASP 149 HB2 -0.01 0.08 -0.01 -0.04 2.71 2.73 2gdjA1 ASP 149 HB3 -0.08 0.13 0.19 -0.04 2.70 2.90 2gdjA1 THR 150 H 0.10 0.83 0.34 -0.55 8.28 9.00 2gdjA1 THR 150 HA -0.00 0.34 0.75 -0.75 4.39 4.73 2gdjA1 THR 150 HB 0.09 0.06 -0.16 -0.04 4.32 4.26 2gdjA1 THR 150 HG23 0.08 -0.03 -0.15 -0.04 1.22 1.08 2gdjA1 GLU 151 H 0.09 0.11 0.20 -0.55 8.60 8.45 2gdjA1 GLU 151 HA 0.07 0.25 0.76 -0.75 4.29 4.61 2gdjA1 GLU 151 HB2 0.10 -0.09 -0.07 -0.04 2.09 1.98 2gdjA1 GLU 151 HB3 0.08 0.08 0.02 -0.04 1.99 2.13 2gdjA1 GLU 151 HG2 0.10 -0.14 -0.04 -0.04 2.34 2.22 2gdjA1 GLU 151 HG3 0.11 -0.02 -0.16 -0.04 2.34 2.24 2gdjA1 GLY 152 H 0.05 -0.02 -0.12 -0.55 8.43 7.78 2gdjA1 GLY 152 HA2 0.02 0.04 0.25 -0.51 4.01 3.81 2gdjA1 GLY 152 HA3 0.04 0.21 0.52 -0.51 4.01 4.27 2gdjA1 THR 153 H 0.11 -0.09 -0.05 -0.55 8.28 7.71 2gdjA1 THR 153 HA 0.07 0.31 0.70 -0.75 4.39 4.71 2gdjA1 THR 153 HB 0.11 -0.01 0.02 -0.04 4.32 4.41 2gdjA1 THR 153 HG23 0.08 0.00 -0.18 -0.04 1.22 1.08 2gdjA1 PHE 154 H 0.15 -0.04 -0.15 -0.55 8.34 7.74 2gdjA1 PHE 154 HA -0.02 0.02 0.34 -0.75 4.62 4.21 2gdjA1 PHE 154 HB2 -0.52 -0.04 0.01 -0.04 3.15 2.56 2gdjA1 PHE 154 HB3 -0.21 0.03 -0.01 -0.04 3.06 2.83 2gdjA1 PHE 154 HD2 -0.98 -0.02 -0.20 -0.04 7.28 6.04 2gdjA1 PHE 154 HE2 -0.23 0.04 -0.13 -0.04 7.38 7.02 2gdjA1 PHE 154 HZ -0.11 0.09 -0.13 -0.04 7.32 7.12 2gdjA1 ARG 155 H -0.20 0.18 0.08 -0.55 8.46 7.97 2gdjA1 ARG 155 HA -0.13 0.27 0.81 -0.75 4.34 4.54 2gdjA1 ARG 155 HB2 -0.24 -0.04 0.16 -0.04 1.90 1.74 2gdjA1 ARG 155 HB3 -0.14 -0.13 0.06 -0.04 1.80 1.55 2gdjA1 ARG 155 HG2 -0.06 0.20 -0.54 -0.04 1.67 1.23 2gdjA1 ARG 155 HG3 -0.10 -0.03 -0.06 -0.04 1.67 1.43 2gdjA1 ARG 155 HD2 -0.06 -0.07 -0.01 -0.04 3.22 3.04 2gdjA1 ARG 155 HD3 -0.04 0.06 0.03 -0.04 3.22 3.23 2gdjA1 PRO 156 HA -0.24 0.11 0.44 -0.51 4.44 4.24 2gdjA1 PRO 156 HB2 0.02 0.05 0.03 -0.04 2.28 2.34 2gdjA1 PRO 156 HB3 0.17 0.11 0.07 -0.04 2.02 2.33 2gdjA1 PRO 156 HG2 -0.01 0.00 0.01 -0.04 2.03 1.99 2gdjA1 PRO 156 HG3 0.05 0.12 0.03 -0.04 2.03 2.19 2gdjA1 PRO 156 HD2 -0.04 0.13 0.18 -0.04 3.68 3.91 2gdjA1 PRO 156 HD3 0.09 0.20 -0.00 -0.04 3.65 3.90 2gdjA1 GLU 157 H -0.10 0.11 -0.44 -0.55 8.60 7.62 2gdjA1 GLU 157 HA -0.04 0.13 0.52 -0.75 4.29 4.15 2gdjA1 GLU 157 HB2 -0.06 0.03 -0.07 -0.04 2.09 1.95 2gdjA1 GLU 157 HB3 -0.04 0.06 0.04 -0.04 1.99 2.01 2gdjA1 GLU 157 HG2 -0.03 0.07 -0.01 -0.04 2.34 2.33 2gdjA1 GLU 157 HG3 -0.03 -0.01 -0.05 -0.04 2.34 2.20 2gdjA1 ARG 158 H -0.15 0.27 -0.13 -0.55 8.46 7.89 2gdjA1 ARG 158 HA -0.09 0.11 0.46 -0.75 4.34 4.06 2gdjA1 ARG 158 HB2 -0.26 -0.02 0.09 -0.04 1.90 1.66 2gdjA1 ARG 158 HB3 -0.36 0.10 0.05 -0.04 1.80 1.55 2gdjA1 ARG 158 HG2 -0.40 -0.03 -0.04 -0.04 1.67 1.16 2gdjA1 ARG 158 HG3 -0.19 0.02 -0.08 -0.04 1.67 1.38 2gdjA1 ARG 158 HD2 -0.09 0.01 0.04 -0.04 3.22 3.15 2gdjA1 ARG 158 HD3 -0.13 -0.01 -0.02 -0.04 3.22 3.02 2gdjA1 ILE 159 H -0.08 0.17 -0.45 -0.55 8.25 7.34 2gdjA1 ILE 159 HA 0.04 0.10 0.31 -0.75 4.18 3.87 2gdjA1 ILE 159 HB -0.02 0.24 0.12 -0.04 1.89 2.18 2gdjA1 ILE 159 HG12 -0.15 0.01 -0.02 -0.04 1.49 1.30 2gdjA1 ILE 159 HG13 -0.02 0.04 -0.08 -0.04 1.21 1.10 2gdjA1 ILE 159 HG23 0.05 0.01 -0.20 -0.04 0.93 0.75 2gdjA1 ILE 159 HD13 0.09 0.00 -0.10 -0.04 0.88 0.82 2gdjA1 MET 160 H -0.02 0.34 -0.12 -0.55 8.47 8.12 2gdjA1 MET 160 HA 0.00 -0.02 0.42 -0.75 4.52 4.16 2gdjA1 MET 160 HB2 -0.01 0.09 0.17 -0.04 2.15 2.36 2gdjA1 MET 160 HB3 -0.01 -0.02 0.03 -0.04 2.03 1.98 2gdjA1 MET 160 HG2 -0.01 0.32 0.14 -0.04 2.63 3.04 2gdjA1 MET 160 HG3 -0.01 -0.03 0.02 -0.04 2.56 2.50 2gdjA1 MET 160 HE3 -0.01 -0.01 0.05 -0.04 2.10 2.09 2gdjA1 GLN 161 H -0.00 0.46 -0.27 -0.55 8.47 8.11 2gdjA1 GLN 161 HA 0.06 0.01 0.45 -0.75 4.36 4.12 2gdjA1 GLN 161 HB2 0.01 -0.02 0.11 -0.04 2.15 2.22 2gdjA1 GLN 161 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2gdjA1 GLN 161 HG2 0.10 0.21 -0.14 -0.04 2.40 2.53 2gdjA1 GLN 161 HG3 0.14 -0.08 0.09 -0.04 2.39 2.50 2gdjA1 GLN 161 HE21 -0.00 -0.09 0.03 -0.04 6.97 6.87 2gdjA1 GLN 161 HE22 0.06 0.00 0.06 -0.04 7.69 7.77 2gdjA1 MET 162 H 0.02 0.50 -0.20 -0.55 8.47 8.25 2gdjA1 MET 162 HA 0.07 0.22 0.36 -0.75 4.52 4.41 2gdjA1 MET 162 HB2 0.04 0.04 0.10 -0.04 2.15 2.29 2gdjA1 MET 162 HB3 0.05 -0.01 -0.02 -0.04 2.03 2.00 2gdjA1 MET 162 HG2 0.01 -0.03 0.02 -0.04 2.63 2.60 2gdjA1 MET 162 HG3 -0.01 -0.02 -0.07 -0.04 2.56 2.43 2gdjA1 MET 162 HE3 -0.02 -0.02 0.05 -0.04 2.10 2.06 2gdjA1 ALA 163 H 0.03 0.57 -0.24 -0.55 8.40 8.22 2gdjA1 ALA 163 HA 0.01 0.04 0.27 -0.75 4.34 3.90 2gdjA1 ALA 163 HB3 0.00 0.02 -0.01 -0.04 1.41 1.39 2gdjA1 GLU 164 H 0.01 0.61 -0.05 -0.55 8.60 8.62 2gdjA1 GLU 164 HA -0.06 -0.03 0.44 -0.75 4.29 3.89 2gdjA1 GLU 164 HB2 0.00 0.19 0.31 -0.04 2.09 2.55 2gdjA1 GLU 164 HB3 -0.22 -0.01 0.08 -0.04 1.99 1.80 2gdjA1 GLU 164 HG2 -0.06 -0.05 0.05 -0.04 2.34 2.23 2gdjA1 GLU 164 HG3 -0.09 -0.04 0.08 -0.04 2.34 2.25 2gdjA1 HIS 165 H 0.11 0.53 -0.02 -0.55 8.41 8.48 2gdjA1 HIS 165 HA -0.00 -0.03 0.40 -0.75 4.63 4.25 2gdjA1 HIS 165 HB2 0.01 0.23 0.20 -0.04 3.26 3.67 2gdjA1 HIS 165 HB3 0.01 -0.09 0.16 -0.04 3.20 3.25 2gdjA1 HIS 165 HD2 -0.01 0.29 0.18 -0.04 6.97 7.39 2gdjA1 HIS 165 HE1 0.00 -0.07 -0.04 -0.04 7.75 7.59 2gdjA1 ALA 166 H 0.03 0.45 -0.63 -0.55 8.40 7.70 2gdjA1 ALA 166 HA 0.03 0.10 0.88 -0.75 4.34 4.59 2gdjA1 ALA 166 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.36 2gdjA1 GLY 167 H -0.03 0.48 0.10 -0.55 8.43 8.43 2gdjA1 GLY 167 HA2 -0.04 -0.02 0.36 -0.51 4.01 3.79 2gdjA1 GLY 167 HA3 -0.05 0.03 0.59 -0.51 4.01 4.07 2gdjA1 ILE 168 H -0.04 0.44 0.04 -0.55 8.25 8.14 2gdjA1 ILE 168 HA -0.05 0.21 0.85 -0.75 4.18 4.43 2gdjA1 ILE 168 HB -0.03 -0.11 -0.11 -0.04 1.89 1.60 2gdjA1 ILE 168 HG12 -0.09 -0.02 -0.65 -0.04 1.49 0.69 2gdjA1 ILE 168 HG13 -0.08 0.03 -0.25 -0.04 1.21 0.86 2gdjA1 ILE 168 HG23 -0.03 0.03 -0.15 -0.04 0.93 0.75 2gdjA1 ILE 168 HD13 -0.13 0.07 -0.15 -0.04 0.88 0.63 2gdjA1 ASP 169 H -0.03 0.25 0.09 -0.55 8.40 8.17 2gdjA1 ASP 169 HA -0.02 0.10 0.60 -0.75 4.63 4.56 2gdjA1 ASP 169 HB2 -0.02 0.12 0.13 -0.04 2.71 2.90 2gdjA1 ASP 169 HB3 -0.02 0.04 0.24 -0.04 2.70 2.92 2gdjA1 GLY 170 H -0.01 0.29 0.21 -0.55 8.43 8.36 2gdjA1 GLY 170 HA2 0.00 0.12 0.27 -0.51 4.01 3.89 2gdjA1 GLY 170 HA3 -0.00 0.05 0.34 -0.51 4.01 3.88 2gdjA1 GLN 171 H -0.01 0.08 -0.25 -0.55 8.47 7.74 2gdjA1 GLN 171 HA -0.01 0.06 0.39 -0.75 4.36 4.06 2gdjA1 GLN 171 HB2 -0.01 -0.01 0.07 -0.04 2.15 2.15 2gdjA1 GLN 171 HB3 -0.01 0.01 0.02 -0.04 2.02 1.99 2gdjA1 GLN 171 HG2 -0.02 0.02 -0.03 -0.04 2.40 2.34 2gdjA1 GLN 171 HG3 -0.02 0.05 -0.16 -0.04 2.39 2.23 2gdjA1 GLN 171 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.90 2gdjA1 GLN 171 HE22 -0.03 0.05 -0.02 -0.04 7.69 7.65 2gdjA1 THR 172 H -0.01 0.19 -0.27 -0.55 8.28 7.64 2gdjA1 THR 172 HA -0.02 0.05 0.38 -0.75 4.39 4.04 2gdjA1 THR 172 HB -0.01 0.13 0.12 -0.04 4.32 4.52 2gdjA1 THR 172 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.17 2gdjA1 VAL 173 H 0.00 0.28 -0.26 -0.55 8.24 7.72 2gdjA1 VAL 173 HA 0.02 0.15 0.33 -0.75 4.13 3.88 2gdjA1 VAL 173 HB 0.03 0.07 0.05 -0.04 2.12 2.23 2gdjA1 VAL 173 HG13 0.07 0.02 -0.27 -0.04 0.97 0.75 2gdjA1 VAL 173 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 2gdjA1 LEU 174 H 0.02 0.36 -0.12 -0.55 8.37 8.08 2gdjA1 LEU 174 HA 0.05 0.01 0.40 -0.75 4.35 4.05 2gdjA1 LEU 174 HB2 -0.00 0.08 0.12 -0.04 1.64 1.80 2gdjA1 LEU 174 HB3 0.01 -0.03 0.04 -0.04 1.64 1.61 2gdjA1 LEU 174 HG 0.04 0.12 0.05 -0.04 1.64 1.81 2gdjA1 LEU 174 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.84 2gdjA1 LEU 174 HD23 0.12 -0.01 0.02 -0.04 0.89 0.98 2gdjA1 ASP 175 H -0.02 0.44 -0.30 -0.55 8.40 7.97 2gdjA1 ASP 175 HA -0.10 0.00 0.49 -0.75 4.63 4.26 2gdjA1 ASP 175 HB2 -0.03 0.11 0.14 -0.04 2.71 2.89 2gdjA1 ASP 175 HB3 -0.05 -0.03 0.03 -0.04 2.70 2.60 2gdjA1 ASN 176 H -0.02 0.36 -0.30 -0.55 8.53 8.03 2gdjA1 ASN 176 HA -0.01 0.16 0.87 -0.75 4.76 5.02 2gdjA1 ASN 176 HB2 0.02 0.03 0.14 -0.04 2.88 3.02 2gdjA1 ASN 176 HB3 0.05 0.10 0.29 -0.04 2.79 3.19 2gdjA1 ASN 176 HD21 -0.01 -0.14 -0.01 -0.04 7.03 6.83 2gdjA1 ASN 176 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 2gdjA1 THR 177 H -0.08 0.34 -0.43 -0.55 8.28 7.56 2gdjA1 THR 177 HA 0.14 0.19 1.05 -0.75 4.39 5.02 2gdjA1 THR 177 HB 0.01 -0.06 0.05 -0.04 4.32 4.29 2gdjA1 THR 177 HG23 0.11 -0.06 -0.24 -0.04 1.22 0.99 2gdjA1 PHE 178 H 0.38 0.85 0.35 -0.55 8.34 9.37 2gdjA1 PHE 178 HA -0.11 0.15 0.80 -0.75 4.62 4.70 2gdjA1 PHE 178 HB2 -0.06 -0.05 0.23 -0.04 3.15 3.23 2gdjA1 PHE 178 HB3 -0.09 -0.05 -0.04 -0.04 3.06 2.84 2gdjA1 PHE 178 HD2 -0.04 0.05 -0.08 -0.04 7.28 7.18 2gdjA1 PHE 178 HE2 -0.03 0.02 -0.11 -0.04 7.38 7.23 2gdjA1 PHE 178 HZ -0.03 0.04 -0.08 -0.04 7.32 7.21 2gdjA1 VAL 179 H -0.19 0.25 0.16 -0.55 8.24 7.91 2gdjA1 VAL 179 HA -0.22 0.34 1.20 -0.75 4.13 4.69 2gdjA1 VAL 179 HB -0.49 -0.00 0.11 -0.04 2.12 1.70 2gdjA1 VAL 179 HG13 -0.60 -0.02 -0.16 -0.04 0.97 0.15 2gdjA1 VAL 179 HG23 -1.26 0.02 -0.19 -0.04 0.95 -0.53 2gdjA1 ALA 180 H -0.24 0.56 0.29 -0.55 8.40 8.46 2gdjA1 ALA 180 HA -0.46 0.19 0.95 -0.75 4.34 4.27 2gdjA1 ALA 180 HB3 -1.39 0.00 -0.02 -0.04 1.41 -0.04 2gdjA1 ARG 181 H -0.21 0.21 0.14 -0.55 8.46 8.05 2gdjA1 ARG 181 HA -0.19 0.21 0.88 -0.75 4.34 4.49 2gdjA1 ARG 181 HB2 -0.13 0.01 0.06 -0.04 1.90 1.79 2gdjA1 ARG 181 HB3 -0.10 -0.01 0.16 -0.04 1.80 1.80 2gdjA1 ARG 181 HG2 -0.20 -0.00 -0.04 -0.04 1.67 1.39 2gdjA1 ARG 181 HG3 -0.89 -0.03 -0.25 -0.04 1.67 0.46 2gdjA1 ARG 181 HD2 -0.19 0.08 0.17 -0.04 3.22 3.25 2gdjA1 ARG 181 HD3 -0.13 -0.07 -0.02 -0.04 3.22 2.95 2gdjA1 ALA 182 H -0.12 0.62 0.20 -0.55 8.40 8.55 2gdjA1 ALA 182 HA 0.13 0.11 0.88 -0.75 4.34 4.71 2gdjA1 ALA 182 HB3 0.15 -0.01 -0.14 -0.04 1.41 1.36 2gdjA1 TYR 183 H 0.12 0.09 0.15 -0.55 8.29 8.09 2gdjA1 TYR 183 HA 0.03 0.30 0.89 -0.75 4.56 5.03 2gdjA1 TYR 183 HB2 0.01 -0.04 0.05 -0.04 3.06 3.04 2gdjA1 TYR 183 HB3 0.01 0.03 0.10 -0.04 2.98 3.08 2gdjA1 TYR 183 HD2 0.03 0.01 -0.02 -0.04 7.15 7.13 2gdjA1 TYR 183 HE2 0.03 0.02 -0.06 -0.04 6.85 6.81 2gdjA1 ASN 184 H 0.05 0.06 0.11 -0.55 8.53 8.20 2gdjA1 ASN 184 HA -0.02 0.26 0.63 -0.75 4.76 4.88 2gdjA1 ASN 184 HB2 -0.06 -0.02 0.11 -0.04 2.88 2.87 2gdjA1 ASN 184 HB3 0.01 0.24 -0.10 -0.04 2.79 2.89 2gdjA1 ASN 184 HD21 -0.00 0.05 -0.01 -0.04 7.03 7.02 2gdjA1 ASN 184 HD22 -0.00 0.15 -0.05 -0.04 7.74 7.80 2gdjA1 SER 185 H -0.18 0.31 0.04 -0.55 8.46 8.08 2gdjA1 SER 185 HA -0.49 0.05 0.31 -0.75 4.49 3.60 2gdjA1 SER 185 HB2 -1.39 0.07 -0.00 -0.04 3.95 2.58 2gdjA1 SER 185 HB3 -0.65 0.01 -0.15 -0.04 3.93 3.10 2gdjA1 ASP 186 H -0.11 0.07 -0.31 -0.55 8.40 7.50 2gdjA1 ASP 186 HA -0.08 0.16 0.44 -0.75 4.63 4.39 2gdjA1 ASP 186 HB2 -0.06 -0.06 0.05 -0.04 2.71 2.60 2gdjA1 ASP 186 HB3 -0.06 0.08 -0.03 -0.04 2.70 2.65 2gdjA1 MET 187 H -0.07 0.05 -0.11 -0.55 8.47 7.80 2gdjA1 MET 187 HA -0.25 0.11 0.38 -0.75 4.52 4.01 2gdjA1 MET 187 HB2 0.01 -0.11 0.20 -0.04 2.15 2.21 2gdjA1 MET 187 HB3 0.02 0.11 0.04 -0.04 2.03 2.15 2gdjA1 MET 187 HG2 -0.12 0.11 0.07 -0.04 2.63 2.65 2gdjA1 MET 187 HG3 -0.03 -0.03 0.07 -0.04 2.56 2.53 2gdjA1 MET 187 HE3 0.22 0.06 0.09 -0.04 2.10 2.43 2gdjA1 GLN 188 H -0.06 0.37 -0.26 -0.55 8.47 7.98 2gdjA1 GLN 188 HA 0.15 0.03 0.28 -0.75 4.36 4.07 2gdjA1 GLN 188 HB2 0.00 -0.04 -0.02 -0.04 2.15 2.05 2gdjA1 GLN 188 HB3 -0.16 0.07 0.09 -0.04 2.02 1.98 2gdjA1 GLN 188 HG2 -0.16 0.06 -0.23 -0.04 2.40 2.03 2gdjA1 GLN 188 HG3 0.18 -0.01 -0.07 -0.04 2.39 2.45 2gdjA1 GLN 188 HE21 0.39 0.21 0.18 -0.04 6.97 7.71 2gdjA1 GLN 188 HE22 0.74 -0.02 0.03 -0.04 7.69 8.40 2gdjA1 MET 189 H -0.18 0.46 -0.11 -0.55 8.47 8.10 2gdjA1 MET 189 HA -0.33 0.04 0.40 -0.75 4.52 3.88 2gdjA1 MET 189 HB2 -0.07 0.07 0.15 -0.04 2.15 2.26 2gdjA1 MET 189 HB3 -0.03 0.01 -0.00 -0.04 2.03 1.97 2gdjA1 MET 189 HG2 -0.30 -0.04 0.04 -0.04 2.63 2.29 2gdjA1 MET 189 HG3 -0.14 0.12 0.13 -0.04 2.56 2.64 2gdjA1 MET 189 HE3 0.14 0.02 -0.06 -0.04 2.10 2.16 2gdjA1 LEU 190 H -0.09 0.54 -0.17 -0.55 8.37 8.11 2gdjA1 LEU 190 HA -0.03 0.04 0.42 -0.75 4.35 4.02 2gdjA1 LEU 190 HB2 -0.12 0.01 0.08 -0.04 1.64 1.57 2gdjA1 LEU 190 HB3 -0.25 0.05 0.17 -0.04 1.64 1.56 2gdjA1 LEU 190 HG -0.16 -0.02 -0.23 -0.04 1.64 1.19 2gdjA1 LEU 190 HD13 -0.07 -0.00 -0.01 -0.04 0.93 0.81 2gdjA1 LEU 190 HD23 -0.32 -0.01 -0.05 -0.04 0.89 0.47 2gdjA1 PHE 191 H -0.02 0.78 -0.03 -0.55 8.34 8.52 2gdjA1 PHE 191 HA 0.01 -0.00 0.41 -0.75 4.62 4.28 2gdjA1 PHE 191 HB2 0.01 0.13 0.12 -0.04 3.15 3.37 2gdjA1 PHE 191 HB3 0.02 -0.03 -0.07 -0.04 3.06 2.94 2gdjA1 PHE 191 HD2 -0.00 -0.03 -0.14 -0.04 7.28 7.06 2gdjA1 PHE 191 HE2 -0.01 0.12 -0.08 -0.04 7.38 7.37 2gdjA1 PHE 191 HZ 0.00 0.02 0.02 -0.04 7.32 7.32 2gdjA1 ALA 192 H 0.18 0.50 -0.21 -0.55 8.40 8.33 2gdjA1 ALA 192 HA 0.14 0.01 0.41 -0.75 4.34 4.15 2gdjA1 ALA 192 HB3 0.26 0.02 0.07 -0.04 1.41 1.71 2gdjA1 GLU 193 H 0.09 0.34 -0.40 -0.55 8.60 8.09 2gdjA1 GLU 193 HA 0.09 0.07 0.56 -0.75 4.29 4.25 2gdjA1 GLU 193 HB2 0.03 0.11 0.18 -0.04 2.09 2.37 2gdjA1 GLU 193 HB3 0.04 -0.07 0.06 -0.04 1.99 1.98 2gdjA1 GLU 193 HG2 0.07 -0.04 0.01 -0.04 2.34 2.34 2gdjA1 GLU 193 HG3 0.05 0.45 0.07 -0.04 2.34 2.87 2gdjA1 LYS 194 H 0.08 0.48 -0.04 -0.55 8.42 8.38 2gdjA1 LYS 194 HA 0.03 0.02 0.49 -0.75 4.32 4.11 2gdjA1 LYS 194 HB2 0.12 0.12 0.06 -0.04 1.87 2.12 2gdjA1 LYS 194 HB3 0.05 -0.06 0.06 -0.04 1.79 1.80 2gdjA1 LYS 194 HG2 0.02 -0.05 0.01 -0.04 1.46 1.40 2gdjA1 LYS 194 HG3 0.04 0.30 0.04 -0.04 1.46 1.79 2gdjA1 LYS 194 HD2 0.22 -0.00 -0.03 -0.04 1.69 1.84 2gdjA1 LYS 194 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.68 2gdjA1 LYS 194 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.84 2gdjA1 LYS 194 HE3 -0.19 -0.04 -0.16 -0.04 2.99 2.55 2gdjA1 ILE 195 H 0.06 0.34 -0.46 -0.55 8.25 7.63 2gdjA1 ILE 195 HA -0.08 -0.01 0.30 -0.75 4.18 3.63 2gdjA1 ILE 195 HB 0.06 0.20 0.05 -0.04 1.89 2.16 2gdjA1 ILE 195 HG12 -0.03 -0.07 0.01 -0.04 1.49 1.37 2gdjA1 ILE 195 HG13 0.06 0.19 0.11 -0.04 1.21 1.52 2gdjA1 ILE 195 HG23 -0.04 -0.00 -0.13 -0.04 0.93 0.72 2gdjA1 ILE 195 HD13 0.05 -0.01 0.01 -0.04 0.88 0.89 2gdjA1 GLU 196 H 0.03 0.29 -0.49 -0.55 8.60 7.89 2gdjA1 GLU 196 HA -0.28 0.09 0.39 -0.75 4.29 3.73 2gdjA1 GLU 196 HB2 0.16 0.04 0.10 -0.04 2.09 2.35 2gdjA1 GLU 196 HB3 0.05 -0.00 0.08 -0.04 1.99 2.08 2gdjA1 GLU 196 HG2 0.05 -0.03 -0.10 -0.04 2.34 2.21 2gdjA1 GLU 196 HG3 0.30 0.04 0.04 -0.04 2.34 2.67 2gdjA1 ASP 197 H -0.02 0.22 -0.06 -0.55 8.40 7.99 2gdjA1 ASP 197 HA -0.04 0.00 0.38 -0.75 4.63 4.22 2gdjA1 ASP 197 HB2 -0.02 0.11 0.15 -0.04 2.71 2.91 2gdjA1 ASP 197 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 2gdjA1 LEU 198 H -0.10 0.46 -0.23 -0.55 8.37 7.96 2gdjA1 LEU 198 HA -0.12 -0.03 0.31 -0.75 4.35 3.76 2gdjA1 LEU 198 HB2 -0.23 0.35 0.15 -0.04 1.64 1.88 2gdjA1 LEU 198 HB3 -0.38 -0.00 -0.07 -0.04 1.64 1.14 2gdjA1 LEU 198 HG -0.12 0.00 -0.12 -0.04 1.64 1.36 2gdjA1 LEU 198 HD13 -0.42 -0.02 -0.06 -0.04 0.93 0.39 2gdjA1 LEU 198 HD23 -0.18 -0.02 -0.05 -0.04 0.89 0.61 2gdjA1 ILE 199 H -0.24 0.44 -0.14 -0.55 8.25 7.76 2gdjA1 ILE 199 HA -0.20 0.37 0.60 -0.75 4.18 4.20 2gdjA1 ILE 199 HB -0.50 0.10 0.25 -0.04 1.89 1.70 2gdjA1 ILE 199 HG12 -0.32 0.02 0.18 -0.04 1.49 1.32 2gdjA1 ILE 199 HG13 -0.34 0.01 0.14 -0.04 1.21 0.98 2gdjA1 ILE 199 HG23 -0.36 -0.00 -0.06 -0.04 0.93 0.47 2gdjA1 ILE 199 HD13 -1.08 -0.04 -0.02 -0.04 0.88 -0.29 2gdjA1 GLN 200 H -0.15 0.69 0.02 -0.55 8.47 8.48 2gdjA1 GLN 200 HA -0.06 -0.03 0.38 -0.75 4.36 3.90 2gdjA1 GLN 200 HB2 -0.04 -0.06 0.11 -0.04 2.15 2.11 2gdjA1 GLN 200 HB3 -0.05 0.16 0.27 -0.04 2.02 2.36 2gdjA1 GLN 200 HG2 -0.02 -0.00 0.00 -0.04 2.40 2.34 2gdjA1 GLN 200 HG3 -0.01 -0.08 0.04 -0.04 2.39 2.30 2gdjA1 GLN 200 HE21 -0.01 -0.08 -0.06 -0.04 6.97 6.79 2gdjA1 GLN 200 HE22 -0.01 0.01 -0.14 -0.04 7.69 7.51 2gdjA1 GLU 201 H -0.07 0.37 -0.68 -0.55 8.60 7.67 2gdjA1 GLU 201 HA -0.02 0.01 0.61 -0.75 4.29 4.14 2gdjA1 GLU 201 HB2 -0.04 0.22 0.12 -0.04 2.09 2.35 2gdjA1 GLU 201 HB3 -0.00 -0.09 0.18 -0.04 1.99 2.03 2gdjA1 GLU 201 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.21 2gdjA1 GLU 201 HG3 -0.03 0.12 -0.12 -0.04 2.34 2.28 2gdjA1 GLY 202 H -0.06 0.68 -0.34 -0.55 8.43 8.16 2gdjA1 GLY 202 HA2 -0.04 -0.02 0.29 -0.51 4.01 3.73 2gdjA1 GLY 202 HA3 -0.02 0.01 0.55 -0.51 4.01 4.04 2gdjA1 ASN 203 H -0.08 0.35 -0.00 -0.55 8.53 8.26 2gdjA1 ASN 203 HA -0.01 0.11 0.70 -0.75 4.76 4.81 2gdjA1 ASN 203 HB2 -0.17 0.06 -0.15 -0.04 2.88 2.58 2gdjA1 ASN 203 HB3 -0.13 -0.04 -0.16 -0.04 2.79 2.41 2gdjA1 ASN 203 HD21 0.09 -0.08 -0.05 -0.04 7.03 6.94 2gdjA1 ASN 203 HD22 -0.08 0.28 0.04 -0.04 7.74 7.93 2gdjA1 ASN 204 H -0.02 0.26 0.09 -0.55 8.53 8.31 2gdjA1 ASN 204 HA -0.06 0.10 0.56 -0.75 4.76 4.60 2gdjA1 ASN 204 HB2 -0.04 -0.03 0.07 -0.04 2.88 2.83 2gdjA1 ASN 204 HB3 -0.04 0.18 0.15 -0.04 2.79 3.04 2gdjA1 ASN 204 HD21 -0.13 0.33 -0.10 -0.04 7.03 7.10 2gdjA1 ASN 204 HD22 -0.09 0.37 -0.20 -0.04 7.74 7.78 2gdjA1 ILE 205 H -0.11 0.40 0.06 -0.55 8.25 8.04 2gdjA1 ILE 205 HA -0.03 0.11 0.46 -0.75 4.18 3.97 2gdjA1 ILE 205 HB -0.11 0.02 0.11 -0.04 1.89 1.86 2gdjA1 ILE 205 HG12 -0.21 0.23 -0.05 -0.04 1.49 1.43 2gdjA1 ILE 205 HG13 -0.24 -0.06 -0.04 -0.04 1.21 0.83 2gdjA1 ILE 205 HG23 -0.03 -0.03 -0.16 -0.04 0.93 0.66 2gdjA1 ILE 205 HD13 -0.31 -0.02 -0.26 -0.04 0.88 0.24 2gdjA1 LYS 206 H 0.07 0.46 0.44 -0.55 8.42 8.83 2gdjA1 LYS 206 HA 0.24 0.26 0.91 -0.75 4.32 4.97 2gdjA1 LYS 206 HB2 0.05 -0.04 0.09 -0.04 1.87 1.93 2gdjA1 LYS 206 HB3 0.31 -0.09 0.15 -0.04 1.79 2.12 2gdjA1 LYS 206 HG2 -0.00 0.07 -0.42 -0.04 1.46 1.07 2gdjA1 LYS 206 HG3 -0.20 -0.03 -0.02 -0.04 1.46 1.17 2gdjA1 LYS 206 HD2 0.12 -0.14 0.13 -0.04 1.69 1.77 2gdjA1 LYS 206 HD3 0.31 0.08 0.13 -0.04 1.68 2.16 2gdjA1 LYS 206 HE2 -0.22 0.12 0.04 -0.04 2.99 2.88 2gdjA1 LYS 206 HE3 0.04 -0.04 0.06 -0.04 2.99 3.01 2gdjA1 LEU 207 H 0.10 0.26 0.27 -0.55 8.37 8.45 2gdjA1 LEU 207 HA 0.10 0.27 0.88 -0.75 4.35 4.85 2gdjA1 LEU 207 HB2 0.16 0.11 -0.12 -0.04 1.64 1.74 2gdjA1 LEU 207 HB3 0.09 -0.08 0.04 -0.04 1.64 1.65 2gdjA1 LEU 207 HG 0.01 -0.07 -0.39 -0.04 1.64 1.16 2gdjA1 LEU 207 HD13 0.01 0.03 -0.07 -0.04 0.93 0.86 2gdjA1 LEU 207 HD23 0.05 0.01 -0.31 -0.04 0.89 0.60 2gdjA1 VAL 208 H 0.02 0.79 0.38 -0.55 8.24 8.88 2gdjA1 VAL 208 HA 0.01 0.19 1.10 -0.75 4.13 4.68 2gdjA1 VAL 208 HB 0.02 -0.06 0.12 -0.04 2.12 2.16 2gdjA1 VAL 208 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.88 2gdjA1 VAL 208 HG23 0.05 0.02 -0.20 -0.04 0.95 0.78 2gdjA1 VAL 209 H -0.06 0.58 0.39 -0.55 8.24 8.60 2gdjA1 VAL 209 HA -0.11 0.27 1.04 -0.75 4.13 4.57 2gdjA1 VAL 209 HB -0.48 -0.02 0.17 -0.04 2.12 1.75 2gdjA1 VAL 209 HG13 -0.66 -0.04 -0.22 -0.04 0.97 0.00 2gdjA1 VAL 209 HG23 -0.19 0.03 -0.23 -0.04 0.95 0.52 2gdjA1 ILE 210 H -0.05 0.70 0.27 -0.55 8.25 8.62 2gdjA1 ILE 210 HA 0.03 0.24 1.01 -0.75 4.18 4.70 2gdjA1 ILE 210 HB 0.03 -0.10 0.21 -0.04 1.89 1.99 2gdjA1 ILE 210 HG12 0.00 0.09 -0.13 -0.04 1.49 1.41 2gdjA1 ILE 210 HG13 0.00 0.00 -0.06 -0.04 1.21 1.11 2gdjA1 ILE 210 HG23 0.18 0.04 -0.11 -0.04 0.93 0.99 2gdjA1 ILE 210 HD13 0.09 0.05 -0.20 -0.04 0.88 0.78 2gdjA1 ASP 211 H 0.03 0.77 0.16 -0.55 8.40 8.81 2gdjA1 ASP 211 HA 0.06 -0.02 0.95 -0.75 4.63 4.87 2gdjA1 ASP 211 HB2 -0.08 0.09 -0.13 -0.04 2.71 2.55 2gdjA1 ASP 211 HB3 0.17 0.01 0.15 -0.04 2.70 2.98 2gdjA1 SER 212 H 0.10 0.02 0.07 -0.55 8.46 8.11 2gdjA1 SER 212 HA 0.08 0.14 0.48 -0.75 4.49 4.43 2gdjA1 SER 212 HB2 0.09 0.10 -0.02 -0.04 3.95 4.08 2gdjA1 SER 212 HB3 0.10 0.02 -0.01 -0.04 3.93 3.99 2gdjA1 LEU 213 H 0.08 0.53 0.27 -0.55 8.37 8.70 2gdjA1 LEU 213 HA 0.16 0.20 0.75 -0.75 4.35 4.71 2gdjA1 LEU 213 HB2 0.02 0.02 0.11 -0.04 1.64 1.75 2gdjA1 LEU 213 HB3 -0.01 0.12 0.18 -0.04 1.64 1.88 2gdjA1 LEU 213 HG -0.13 -0.01 -0.26 -0.04 1.64 1.20 2gdjA1 LEU 213 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.86 2gdjA1 LEU 213 HD23 -0.18 0.02 -0.09 -0.04 0.89 0.61 2gdjA1 THR 214 H 0.08 0.06 0.12 -0.55 8.28 8.00 2gdjA1 THR 214 HA 0.28 0.26 0.95 -0.75 4.39 5.12 2gdjA1 THR 214 HB 0.08 0.04 0.12 -0.04 4.32 4.52 2gdjA1 THR 214 HG23 -0.16 0.05 -0.11 -0.04 1.22 0.95 2gdjA1 SER 215 H 0.14 0.05 -0.20 -0.55 8.46 7.90 2gdjA1 SER 215 HA 0.12 0.15 0.45 -0.75 4.49 4.45 2gdjA1 SER 215 HB2 0.10 -0.04 0.00 -0.04 3.95 3.97 2gdjA1 SER 215 HB3 0.09 0.14 -0.05 -0.04 3.93 4.07 2gdjA1 THR 216 H 0.10 0.10 -0.22 -0.55 8.28 7.71 2gdjA1 THR 216 HA 0.02 0.18 0.28 -0.75 4.39 4.12 2gdjA1 THR 216 HB -0.14 -0.20 -0.18 -0.04 4.32 3.76 2gdjA1 THR 216 HG23 0.01 0.05 -0.30 -0.04 1.22 0.93 2gdjA1 PHE 217 H 0.20 0.10 -0.26 -0.55 8.34 7.82 2gdjA1 PHE 217 HA 0.27 -0.00 0.29 -0.75 4.62 4.42 2gdjA1 PHE 217 HB2 0.08 0.05 0.05 -0.04 3.15 3.29 2gdjA1 PHE 217 HB3 0.08 0.04 -0.02 -0.04 3.06 3.12 2gdjA1 PHE 217 HD2 0.05 0.03 0.08 -0.04 7.28 7.40 2gdjA1 PHE 217 HE2 0.09 0.05 -0.05 -0.04 7.38 7.43 2gdjA1 PHE 217 HZ -0.08 0.04 -0.02 -0.04 7.32 7.21 2gdjA1 ARG 218 H 0.23 0.36 -0.35 -0.55 8.46 8.14 2gdjA1 ARG 218 HA 0.18 0.10 0.47 -0.75 4.34 4.34 2gdjA1 ARG 218 HB2 0.13 0.01 0.24 -0.04 1.90 2.24 2gdjA1 ARG 218 HB3 0.11 -0.01 0.04 -0.04 1.80 1.91 2gdjA1 ARG 218 HG2 0.12 -0.01 0.06 -0.04 1.67 1.79 2gdjA1 ARG 218 HG3 0.15 0.26 0.16 -0.04 1.67 2.20 2gdjA1 ARG 218 HD2 0.11 -0.09 -0.01 -0.04 3.22 3.19 2gdjA1 ARG 218 HD3 0.10 -0.00 0.01 -0.04 3.22 3.29 2gdjA1 ASN 219 H 0.10 0.41 0.06 -0.55 8.53 8.55 2gdjA1 ASN 219 HA 0.06 0.02 0.30 -0.75 4.76 4.38 2gdjA1 ASN 219 HB2 0.04 0.05 0.09 -0.04 2.88 3.02 2gdjA1 ASN 219 HB3 0.03 -0.03 0.16 -0.04 2.79 2.91 2gdjA1 ASN 219 HD21 0.08 -0.12 0.03 -0.04 7.03 6.97 2gdjA1 ASN 219 HD22 0.07 -0.01 -0.06 -0.04 7.74 7.69 2gdjA1 GLU 220 H 0.09 0.18 -1.06 -0.55 8.60 7.25 2gdjA1 GLU 220 HA -0.12 0.16 0.98 -0.75 4.29 4.55 2gdjA1 GLU 220 HB2 -0.09 0.08 0.03 -0.04 2.09 2.06 2gdjA1 GLU 220 HB3 -0.49 -0.08 0.02 -0.04 1.99 1.40 2gdjA1 GLU 220 HG2 -0.12 0.01 0.00 -0.04 2.34 2.19 2gdjA1 GLU 220 HG3 -0.06 0.09 -0.18 -0.04 2.34 2.15 2gdjA1 TYR 221 H 0.19 0.56 0.11 -0.55 8.29 8.61 2gdjA1 TYR 221 HA 0.04 0.18 0.77 -0.75 4.56 4.80 2gdjA1 TYR 221 HB2 0.09 0.11 0.15 -0.04 3.06 3.37 2gdjA1 TYR 221 HB3 0.06 -0.08 0.02 -0.04 2.98 2.94 2gdjA1 TYR 221 HD2 0.09 0.27 0.07 -0.04 7.15 7.54 2gdjA1 TYR 221 HE2 0.06 -0.05 -0.06 -0.04 6.85 6.76 2gdjA1 GLY 225 HA2 0.03 0.04 0.27 -0.51 4.01 3.84 2gdjA1 GLY 225 HA3 0.04 -0.01 0.28 -0.51 4.01 3.81 2gdjA1 LYS 226 H 0.06 0.20 0.16 -0.55 8.42 8.29 2gdjA1 LYS 226 HA 0.05 0.14 0.64 -0.75 4.32 4.40 2gdjA1 LYS 226 HB2 0.11 -0.05 0.26 -0.04 1.87 2.14 2gdjA1 LYS 226 HB3 0.07 0.06 0.15 -0.04 1.79 2.03 2gdjA1 LYS 226 HG2 0.10 0.04 0.15 -0.04 1.46 1.70 2gdjA1 LYS 226 HG3 0.20 -0.04 -0.06 -0.04 1.46 1.53 2gdjA1 LYS 226 HD2 0.07 0.03 0.08 -0.04 1.69 1.83 2gdjA1 LYS 226 HD3 0.09 0.07 0.09 -0.04 1.68 1.88 2gdjA1 LYS 226 HE2 0.43 -0.05 0.06 -0.04 2.99 3.39 2gdjA1 LYS 226 HE3 0.16 -0.04 0.09 -0.04 2.99 3.17 2gdjA1 LEU 227 H 0.05 0.34 -0.98 -0.55 8.37 7.24 2gdjA1 LEU 227 HA 0.05 0.05 0.24 -0.75 4.35 3.94 2gdjA1 LEU 227 HB2 0.04 0.01 0.14 -0.04 1.64 1.78 2gdjA1 LEU 227 HB3 0.05 0.09 -0.06 -0.04 1.64 1.68 2gdjA1 LEU 227 HG 0.02 -0.04 -0.26 -0.04 1.64 1.32 2gdjA1 LEU 227 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 2gdjA1 LEU 227 HD23 0.03 0.07 -0.07 -0.04 0.89 0.88 2gdjA1 ALA 228 H 0.01 0.09 -0.88 -0.55 8.40 7.07 2gdjA1 ALA 228 HA -0.02 0.18 0.72 -0.75 4.34 4.46 2gdjA1 ALA 228 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 2gdjA1 GLU 229 H -0.01 0.30 0.09 -0.55 8.60 8.43 2gdjA1 GLU 229 HA -0.04 0.08 0.40 -0.75 4.29 3.98 2gdjA1 GLU 229 HB2 0.05 0.00 0.19 -0.04 2.09 2.28 2gdjA1 GLU 229 HB3 -0.00 0.08 0.15 -0.04 1.99 2.18 2gdjA1 GLU 229 HG2 0.02 -0.02 -0.09 -0.04 2.34 2.21 2gdjA1 GLU 229 HG3 0.05 0.00 0.05 -0.04 2.34 2.41 2gdjA1 ARG 230 H -0.24 0.20 -0.27 -0.55 8.46 7.59 2gdjA1 ARG 230 HA -0.72 0.03 0.35 -0.75 4.34 3.25 2gdjA1 ARG 230 HB2 -0.33 0.06 0.06 -0.04 1.90 1.65 2gdjA1 ARG 230 HB3 -0.12 0.03 0.01 -0.04 1.80 1.69 2gdjA1 ARG 230 HG2 -0.08 0.05 -0.37 -0.04 1.67 1.22 2gdjA1 ARG 230 HG3 0.00 -0.09 -0.11 -0.04 1.67 1.43 2gdjA1 ARG 230 HD2 0.14 0.13 -0.03 -0.04 3.22 3.42 2gdjA1 ARG 230 HD3 0.04 0.03 0.03 -0.04 3.22 3.28 2gdjA1 GLN 231 H -0.10 0.31 -0.21 -0.55 8.47 7.92 2gdjA1 GLN 231 HA -0.10 0.08 0.40 -0.75 4.36 3.99 2gdjA1 GLN 231 HB2 -0.04 0.04 0.13 -0.04 2.15 2.24 2gdjA1 GLN 231 HB3 -0.04 -0.00 0.02 -0.04 2.02 1.96 2gdjA1 GLN 231 HG2 -0.03 0.24 0.20 -0.04 2.40 2.77 2gdjA1 GLN 231 HG3 -0.02 -0.02 0.09 -0.04 2.39 2.40 2gdjA1 GLN 231 HE21 0.02 0.12 0.06 -0.04 6.97 7.13 2gdjA1 GLN 231 HE22 0.00 -0.05 0.03 -0.04 7.69 7.63 2gdjA1 GLN 232 H -0.07 0.70 -0.21 -0.55 8.47 8.33 2gdjA1 GLN 232 HA -0.03 0.00 0.36 -0.75 4.36 3.93 2gdjA1 GLN 232 HB2 -0.03 0.22 0.13 -0.04 2.15 2.42 2gdjA1 GLN 232 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 2gdjA1 GLN 232 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.36 2gdjA1 GLN 232 HG3 -0.01 -0.03 -0.01 -0.04 2.39 2.30 2gdjA1 GLN 232 HE21 -0.00 -0.01 0.04 -0.04 6.97 6.95 2gdjA1 GLN 232 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 2gdjA1 LYS 233 H -0.10 0.46 -0.34 -0.55 8.42 7.88 2gdjA1 LYS 233 HA 0.03 0.05 0.62 -0.75 4.32 4.26 2gdjA1 LYS 233 HB2 -0.01 0.13 0.12 -0.04 1.87 2.07 2gdjA1 LYS 233 HB3 0.07 0.04 0.18 -0.04 1.79 2.03 2gdjA1 LYS 233 HG2 0.37 -0.05 -0.11 -0.04 1.46 1.63 2gdjA1 LYS 233 HG3 0.13 -0.00 0.02 -0.04 1.46 1.57 2gdjA1 LYS 233 HD2 0.20 0.03 -0.05 -0.04 1.69 1.83 2gdjA1 LYS 233 HD3 0.34 -0.03 -0.06 -0.04 1.68 1.89 2gdjA1 LYS 233 HE2 0.12 -0.01 -0.15 -0.04 2.99 2.91 2gdjA1 LYS 233 HE3 0.11 0.04 -0.06 -0.04 2.99 3.03 2gdjA1 LEU 234 H -0.24 0.95 0.21 -0.55 8.37 8.75 2gdjA1 LEU 234 HA -0.77 -0.04 0.43 -0.75 4.35 3.21 2gdjA1 LEU 234 HB2 -0.83 -0.06 0.11 -0.04 1.64 0.82 2gdjA1 LEU 234 HB3 -0.28 0.11 0.15 -0.04 1.64 1.57 2gdjA1 LEU 234 HG -0.22 -0.03 -0.12 -0.04 1.64 1.23 2gdjA1 LEU 234 HD13 -0.62 -0.05 0.06 -0.04 0.93 0.28 2gdjA1 LEU 234 HD23 -0.23 0.05 -0.01 -0.04 0.89 0.66 2gdjA1 GLY 235 H -0.10 0.62 -0.35 -0.55 8.43 8.06 2gdjA1 GLY 235 HA2 -0.03 -0.03 0.52 -0.51 4.01 3.95 2gdjA1 GLY 235 HA3 -0.03 0.12 0.28 -0.51 4.01 3.87 2gdjA1 ARG 236 H -0.01 0.35 -0.25 -0.55 8.46 8.01 2gdjA1 ARG 236 HA 0.03 0.01 0.45 -0.75 4.34 4.07 2gdjA1 ARG 236 HB2 0.03 0.05 0.18 -0.04 1.90 2.12 2gdjA1 ARG 236 HB3 0.05 0.21 0.26 -0.04 1.80 2.28 2gdjA1 ARG 236 HG2 0.07 -0.02 -0.23 -0.04 1.67 1.45 2gdjA1 ARG 236 HG3 0.04 -0.03 0.05 -0.04 1.67 1.70 2gdjA1 ARG 236 HD2 0.04 -0.00 0.02 -0.04 3.22 3.24 2gdjA1 ARG 236 HD3 0.06 0.00 0.03 -0.04 3.22 3.27 2gdjA1 HIS 237 H 0.10 0.36 -0.33 -0.55 8.41 8.00 2gdjA1 HIS 237 HA 0.07 0.05 0.45 -0.75 4.63 4.44 2gdjA1 HIS 237 HB2 0.14 -0.00 0.10 -0.04 3.26 3.46 2gdjA1 HIS 237 HB3 -0.07 0.18 0.15 -0.04 3.20 3.42 2gdjA1 HIS 237 HD2 0.25 0.03 0.01 -0.04 6.97 7.22 2gdjA1 HIS 237 HE1 0.11 0.04 -0.08 -0.04 7.75 7.77 2gdjA1 MET 238 H -0.00 0.47 -0.10 -0.55 8.47 8.28 2gdjA1 MET 238 HA -0.11 -0.00 0.38 -0.75 4.52 4.02 2gdjA1 MET 238 HB2 -0.02 0.15 0.20 -0.04 2.15 2.44 2gdjA1 MET 238 HB3 -0.02 -0.08 -0.01 -0.04 2.03 1.88 2gdjA1 MET 238 HG2 -0.07 0.41 0.20 -0.04 2.63 3.13 2gdjA1 MET 238 HG3 0.03 -0.14 0.06 -0.04 2.56 2.46 2gdjA1 MET 238 HE3 0.06 -0.02 -0.21 -0.04 2.10 1.88 2gdjA1 ALA 239 H 0.01 0.60 -0.15 -0.55 8.40 8.31 2gdjA1 ALA 239 HA -0.01 -0.02 0.33 -0.75 4.34 3.89 2gdjA1 ALA 239 HB3 0.01 0.05 0.08 -0.04 1.41 1.52 2gdjA1 THR 240 H 0.05 0.38 -0.36 -0.55 8.28 7.81 2gdjA1 THR 240 HA 0.04 0.01 0.40 -0.75 4.39 4.08 2gdjA1 THR 240 HB 0.15 0.13 0.14 -0.04 4.32 4.70 2gdjA1 THR 240 HG23 0.10 -0.01 -0.14 -0.04 1.22 1.13 2gdjA1 LEU 241 H 0.00 0.53 -0.05 -0.55 8.37 8.30 2gdjA1 LEU 241 HA 0.02 0.02 0.35 -0.75 4.35 3.99 2gdjA1 LEU 241 HB2 -0.09 0.03 0.18 -0.04 1.64 1.72 2gdjA1 LEU 241 HB3 -0.05 -0.05 -0.06 -0.04 1.64 1.44 2gdjA1 LEU 241 HG -0.25 0.22 -0.00 -0.04 1.64 1.57 2gdjA1 LEU 241 HD13 -0.36 -0.04 -0.11 -0.04 0.93 0.38 2gdjA1 LEU 241 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2gdjA1 ASN 242 H -0.02 0.84 -0.00 -0.55 8.53 8.80 2gdjA1 ASN 242 HA -0.02 -0.01 0.27 -0.75 4.76 4.25 2gdjA1 ASN 242 HB2 -0.02 0.09 0.05 -0.04 2.88 2.96 2gdjA1 ASN 242 HB3 -0.03 0.02 -0.08 -0.04 2.79 2.66 2gdjA1 ASN 242 HD21 -0.02 -0.16 0.04 -0.04 7.03 6.85 2gdjA1 ASN 242 HD22 -0.03 0.12 -0.00 -0.04 7.74 7.79 2gdjA1 LYS 243 H -0.02 0.57 -0.19 -0.55 8.42 8.22 2gdjA1 LYS 243 HA -0.07 -0.01 0.42 -0.75 4.32 3.90 2gdjA1 LYS 243 HB2 -0.03 0.05 0.15 -0.04 1.87 2.00 2gdjA1 LYS 243 HB3 -0.03 0.10 0.17 -0.04 1.79 1.98 2gdjA1 LYS 243 HG2 -0.11 -0.00 -0.10 -0.04 1.46 1.20 2gdjA1 LYS 243 HG3 -0.09 -0.04 0.07 -0.04 1.46 1.36 2gdjA1 LYS 243 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 2gdjA1 LYS 243 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.60 2gdjA1 LYS 243 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 2gdjA1 LYS 243 HE3 -0.06 -0.00 0.00 -0.04 2.99 2.89 2gdjA1 LEU 244 H -0.01 0.68 -0.13 -0.55 8.37 8.35 2gdjA1 LEU 244 HA -0.08 -0.04 0.34 -0.75 4.35 3.81 2gdjA1 LEU 244 HB2 0.05 0.22 0.27 -0.04 1.64 2.13 2gdjA1 LEU 244 HB3 0.10 -0.02 -0.05 -0.04 1.64 1.63 2gdjA1 LEU 244 HG 0.26 -0.04 -0.05 -0.04 1.64 1.77 2gdjA1 LEU 244 HD13 0.22 -0.01 0.02 -0.04 0.93 1.12 2gdjA1 LEU 244 HD23 0.10 0.03 -0.06 -0.04 0.89 0.92 2gdjA1 ALA 245 H -0.01 0.51 -0.20 -0.55 8.40 8.16 2gdjA1 ALA 245 HA 0.04 -0.01 0.31 -0.75 4.34 3.92 2gdjA1 ALA 245 HB3 -0.02 0.00 0.00 -0.04 1.41 1.35 2gdjA1 ASP 246 H -0.08 0.38 -0.30 -0.55 8.40 7.86 2gdjA1 ASP 246 HA -0.04 0.08 0.63 -0.75 4.63 4.54 2gdjA1 ASP 246 HB2 -0.10 0.02 0.22 -0.04 2.71 2.81 2gdjA1 ASP 246 HB3 -0.07 -0.05 0.05 -0.04 2.70 2.60 2gdjA1 LEU 247 H -0.28 0.54 0.16 -0.55 8.37 8.25 2gdjA1 LEU 247 HA -0.17 0.05 0.46 -0.75 4.35 3.93 2gdjA1 LEU 247 HB2 -0.96 0.04 0.09 -0.04 1.64 0.77 2gdjA1 LEU 247 HB3 -0.47 -0.04 0.09 -0.04 1.64 1.17 2gdjA1 LEU 247 HG -0.23 0.07 0.11 -0.04 1.64 1.55 2gdjA1 LEU 247 HD13 -0.17 -0.03 0.01 -0.04 0.93 0.70 2gdjA1 LEU 247 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.71 2gdjA1 PHE 248 H -0.24 0.45 -0.27 -0.55 8.34 7.73 2gdjA1 PHE 248 HA 0.03 0.18 0.91 -0.75 4.62 4.99 2gdjA1 PHE 248 HB2 0.03 0.03 -0.02 -0.04 3.15 3.15 2gdjA1 PHE 248 HB3 0.03 0.06 0.13 -0.04 3.06 3.24 2gdjA1 PHE 248 HD2 0.01 0.07 -0.09 -0.04 7.28 7.23 2gdjA1 PHE 248 HE2 0.00 -0.05 -0.05 -0.04 7.38 7.24 2gdjA1 PHE 248 HZ 0.00 -0.08 -0.02 -0.04 7.32 7.19 2gdjA1 ASN 249 H 0.06 0.25 -0.38 -0.55 8.53 7.91 2gdjA1 ASN 249 HA 0.10 0.07 0.43 -0.75 4.76 4.60 2gdjA1 ASN 249 HB2 0.13 -0.02 -0.06 -0.04 2.88 2.89 2gdjA1 ASN 249 HB3 0.23 0.11 0.00 -0.04 2.79 3.09 2gdjA1 ASN 249 HD21 0.34 0.21 0.14 -0.04 7.03 7.68 2gdjA1 ASN 249 HD22 0.16 -0.08 0.06 -0.04 7.74 7.84 2gdjA1 CYS 250 H 0.11 0.22 0.05 -0.55 8.50 8.34 2gdjA1 CYS 250 HA 0.37 0.30 1.10 -0.75 4.58 5.59 2gdjA1 CYS 250 HB2 0.20 -0.09 -0.32 -0.04 2.97 2.72 2gdjA1 CYS 250 HB3 0.24 0.36 -0.10 -0.04 2.97 3.44 2gdjA1 VAL 251 H 0.03 0.61 0.23 -0.55 8.24 8.56 2gdjA1 VAL 251 HA -0.21 0.18 0.70 -0.75 4.13 4.06 2gdjA1 VAL 251 HB -0.08 0.04 0.20 -0.04 2.12 2.24 2gdjA1 VAL 251 HG13 -0.12 -0.03 -0.25 -0.04 0.97 0.53 2gdjA1 VAL 251 HG23 -0.80 0.02 -0.30 -0.04 0.95 -0.17 2gdjA1 VAL 252 H -0.06 0.50 0.35 -0.55 8.24 8.49 2gdjA1 VAL 252 HA -0.01 0.18 1.13 -0.75 4.13 4.68 2gdjA1 VAL 252 HB -0.00 -0.00 0.23 -0.04 2.12 2.30 2gdjA1 VAL 252 HG13 -0.01 -0.05 -0.17 -0.04 0.97 0.70 2gdjA1 VAL 252 HG23 0.01 0.05 -0.16 -0.04 0.95 0.81 2gdjA1 LEU 253 H -0.02 0.68 0.35 -0.55 8.37 8.83 2gdjA1 LEU 253 HA 0.06 0.30 1.13 -0.75 4.35 5.09 2gdjA1 LEU 253 HB2 -0.05 -0.08 0.12 -0.04 1.64 1.60 2gdjA1 LEU 253 HB3 0.06 -0.05 0.03 -0.04 1.64 1.64 2gdjA1 LEU 253 HG -0.03 0.10 -0.21 -0.04 1.64 1.46 2gdjA1 LEU 253 HD13 -0.08 -0.02 -0.13 -0.04 0.93 0.66 2gdjA1 LEU 253 HD23 0.06 0.05 -0.19 -0.04 0.89 0.77 2gdjA1 VAL 254 H 0.11 0.64 0.36 -0.55 8.24 8.81 2gdjA1 VAL 254 HA 0.03 0.22 0.91 -0.75 4.13 4.53 2gdjA1 VAL 254 HB 0.02 -0.04 0.11 -0.04 2.12 2.17 2gdjA1 VAL 254 HG13 -0.01 0.00 -0.29 -0.04 0.97 0.63 2gdjA1 VAL 254 HG23 0.07 0.01 -0.17 -0.04 0.95 0.81 2gdjA1 THR 255 H 0.06 0.32 0.33 -0.55 8.28 8.45 2gdjA1 THR 255 HA 0.15 0.26 0.89 -0.75 4.39 4.93 2gdjA1 THR 255 HB 0.10 0.03 0.11 -0.04 4.32 4.51 2gdjA1 THR 255 HG23 0.05 0.03 -0.16 -0.04 1.22 1.10 2gdjA1 ASN 256 H 0.11 0.44 0.15 -0.55 8.53 8.68 2gdjA1 ASN 256 HA 0.08 -0.11 0.65 -0.75 4.76 4.63 2gdjA1 ASN 256 HB2 0.11 0.02 -0.38 -0.04 2.88 2.60 2gdjA1 ASN 256 HB3 0.13 0.05 -0.03 -0.04 2.79 2.89 2gdjA1 ASN 256 HD21 0.08 0.05 -0.22 -0.04 7.03 6.90 2gdjA1 ASN 256 HD22 0.12 0.05 -0.39 -0.04 7.74 7.48 2gdjA1 GLN 257 H 0.09 0.06 0.12 -0.55 8.47 8.19 2gdjA1 GLN 257 HA 0.01 0.24 0.83 -0.75 4.36 4.69 2gdjA1 GLN 257 HB2 0.11 -0.04 0.14 -0.04 2.15 2.33 2gdjA1 GLN 257 HB3 0.05 0.07 0.02 -0.04 2.02 2.12 2gdjA1 GLN 257 HG2 0.12 0.05 0.01 -0.04 2.40 2.54 2gdjA1 GLN 257 HG3 0.12 -0.13 -0.04 -0.04 2.39 2.30 2gdjA1 GLN 257 HE21 0.15 0.07 -0.02 -0.04 6.97 7.13 2gdjA1 GLN 257 HE22 0.14 -0.10 -0.04 -0.04 7.69 7.65 2gdjA1 VAL 258 H -0.09 0.64 0.22 -0.55 8.24 8.46 2gdjA1 VAL 258 HA 0.01 0.16 0.42 -0.75 4.13 3.97 2gdjA1 VAL 258 HB 0.12 0.04 0.06 -0.04 2.12 2.30 2gdjA1 VAL 258 HG13 0.10 -0.00 -0.13 -0.04 0.97 0.90 2gdjA1 VAL 258 HG23 0.23 0.00 -0.07 -0.04 0.95 1.07 2gdjA1 GLY 279 HA2 -0.01 -0.05 0.21 -0.51 4.01 3.64 2gdjA1 GLY 279 HA3 0.03 -0.06 0.14 -0.51 4.01 3.62 2gdjA1 HIS 280 H -0.20 0.25 0.08 -0.55 8.41 8.00 2gdjA1 HIS 280 HA -0.05 -0.05 0.35 -0.75 4.63 4.12 2gdjA1 HIS 280 HB2 -0.07 -0.05 0.04 -0.04 3.26 3.14 2gdjA1 HIS 280 HB3 -0.08 0.21 0.13 -0.04 3.20 3.42 2gdjA1 HIS 280 HD2 -0.03 0.20 -0.11 -0.04 6.97 6.99 2gdjA1 HIS 280 HE1 0.04 -0.04 -0.08 -0.04 7.75 7.63 2gdjA1 ALA 281 H 0.01 0.04 0.10 -0.55 8.40 8.00 2gdjA1 ALA 281 HA -0.08 0.10 0.36 -0.75 4.34 3.96 2gdjA1 ALA 281 HB3 -0.03 -0.02 0.07 -0.04 1.41 1.39 2gdjA1 ALA 282 H -0.06 0.09 -0.03 -0.55 8.40 7.85 2gdjA1 ALA 282 HA 0.01 -0.08 0.32 -0.75 4.34 3.84 2gdjA1 ALA 282 HB3 0.01 0.09 0.10 -0.04 1.41 1.56 2gdjA1 THR 283 H -0.01 0.06 0.25 -0.55 8.28 8.03 2gdjA1 THR 283 HA -0.17 0.05 0.46 -0.75 4.39 3.98 2gdjA1 THR 283 HB -0.13 0.00 0.17 -0.04 4.32 4.32 2gdjA1 THR 283 HG23 0.07 0.13 0.28 -0.04 1.22 1.66 2gdjA1 PHE 284 H 0.15 0.41 0.23 -0.55 8.34 8.58 2gdjA1 PHE 284 HA -0.18 0.52 1.26 -0.75 4.62 5.47 2gdjA1 PHE 284 HB2 -0.03 -0.13 0.21 -0.04 3.15 3.15 2gdjA1 PHE 284 HB3 -0.08 -0.02 0.06 -0.04 3.06 2.97 2gdjA1 PHE 284 HD2 -0.08 0.00 -0.01 -0.04 7.28 7.15 2gdjA1 PHE 284 HE2 -0.02 0.04 -0.03 -0.04 7.38 7.34 2gdjA1 PHE 284 HZ 0.21 0.06 -0.01 -0.04 7.32 7.53 2gdjA1 ARG 285 H -0.34 0.43 0.31 -0.55 8.46 8.30 2gdjA1 ARG 285 HA -0.11 0.15 1.10 -0.75 4.34 4.71 2gdjA1 ARG 285 HB2 -1.00 -0.07 0.08 -0.04 1.90 0.88 2gdjA1 ARG 285 HB3 -0.45 0.00 0.02 -0.04 1.80 1.34 2gdjA1 ARG 285 HG2 -0.10 -0.01 -0.12 -0.04 1.67 1.39 2gdjA1 ARG 285 HG3 -0.21 0.03 -0.70 -0.04 1.67 0.75 2gdjA1 ARG 285 HD2 -0.26 -0.04 -0.11 -0.04 3.22 2.77 2gdjA1 ARG 285 HD3 -0.07 -0.05 -0.08 -0.04 3.22 2.97 2gdjA1 PHE 286 H 0.08 0.80 0.45 -0.55 8.34 9.12 2gdjA1 PHE 286 HA 0.04 0.34 1.12 -0.75 4.62 5.37 2gdjA1 PHE 286 HB2 -0.35 -0.04 0.08 -0.04 3.15 2.80 2gdjA1 PHE 286 HB3 0.04 -0.10 -0.10 -0.04 3.06 2.87 2gdjA1 PHE 286 HD2 -0.26 -0.01 -0.36 -0.04 7.28 6.62 2gdjA1 PHE 286 HE2 -0.13 0.01 -0.16 -0.04 7.38 7.06 2gdjA1 PHE 286 HZ -0.07 0.07 -0.20 -0.04 7.32 7.08 2gdjA1 PHE 287 H 0.46 0.41 0.29 -0.55 8.34 8.95 2gdjA1 PHE 287 HA 0.20 0.41 0.87 -0.75 4.62 5.35 2gdjA1 PHE 287 HB2 0.11 0.02 -0.03 -0.04 3.15 3.22 2gdjA1 PHE 287 HB3 0.12 -0.02 0.20 -0.04 3.06 3.33 2gdjA1 PHE 287 HD2 0.03 -0.03 -0.09 -0.04 7.28 7.15 2gdjA1 PHE 287 HE2 -0.01 -0.06 -0.07 -0.04 7.38 7.20 2gdjA1 PHE 287 HZ -0.03 -0.05 -0.01 -0.04 7.32 7.19 2gdjA1 VAL 288 H -0.24 0.37 0.38 -0.55 8.24 8.21 2gdjA1 VAL 288 HA 0.06 0.39 1.10 -0.75 4.13 4.93 2gdjA1 VAL 288 HB -0.02 -0.16 -0.06 -0.04 2.12 1.84 2gdjA1 VAL 288 HG13 0.12 0.03 -0.09 -0.04 0.97 0.98 2gdjA1 VAL 288 HG23 0.24 0.01 -0.20 -0.04 0.95 0.97 2gdjA1 ARG 289 H -0.04 0.30 0.35 -0.55 8.46 8.52 2gdjA1 ARG 289 HA -0.11 -0.00 0.65 -0.75 4.34 4.12 2gdjA1 ARG 289 HB2 0.04 -0.05 0.21 -0.04 1.90 2.05 2gdjA1 ARG 289 HB3 0.03 0.08 -0.12 -0.04 1.80 1.76 2gdjA1 ARG 289 HG2 0.06 0.09 0.10 -0.04 1.67 1.87 2gdjA1 ARG 289 HG3 0.03 0.17 -0.12 -0.04 1.67 1.71 2gdjA1 ARG 289 HD2 0.16 -0.02 -0.01 -0.04 3.22 3.31 2gdjA1 ARG 289 HD3 0.32 0.02 -0.08 -0.04 3.22 3.44 2gdjA1 LYS 290 H -0.01 0.09 0.19 -0.55 8.42 8.13 2gdjA1 LYS 290 HA -0.06 0.28 0.87 -0.75 4.32 4.65 2gdjA1 LYS 290 HB2 -0.00 -0.07 0.13 -0.04 1.87 1.88 2gdjA1 LYS 290 HB3 -0.02 0.11 0.13 -0.04 1.79 1.97 2gdjA1 LYS 290 HG2 -0.02 0.15 0.03 -0.04 1.46 1.58 2gdjA1 LYS 290 HG3 -0.01 -0.11 -0.08 -0.04 1.46 1.22 2gdjA1 LYS 290 HD2 0.02 -0.06 0.01 -0.04 1.69 1.61 2gdjA1 LYS 290 HD3 0.00 0.00 0.03 -0.04 1.68 1.68 2gdjA1 LYS 290 HE2 0.01 0.08 0.01 -0.04 2.99 3.04 2gdjA1 LYS 290 HE3 0.03 0.05 -0.10 -0.04 2.99 2.93 2gdjA1 GLY 291 H -0.05 0.47 -0.02 -0.55 8.43 8.28 2gdjA1 GLY 291 HA2 -0.02 0.17 0.64 -0.51 4.01 4.29 2gdjA1 GLY 291 HA3 -0.05 -0.06 0.17 -0.51 4.01 3.56 2gdjA1 LYS 292 H -0.03 0.14 0.05 -0.55 8.42 8.03 2gdjA1 LYS 292 HA -0.01 0.14 0.66 -0.75 4.32 4.35 2gdjA1 LYS 292 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 2gdjA1 LYS 292 HB3 -0.02 -0.03 0.22 -0.04 1.79 1.92 2gdjA1 LYS 292 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 2gdjA1 LYS 292 HG3 -0.01 -0.01 -0.08 -0.04 1.46 1.32 2gdjA1 LYS 292 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 2gdjA1 LYS 292 HD3 -0.00 0.01 0.00 -0.04 1.68 1.64 2gdjA1 LYS 292 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 2gdjA1 LYS 292 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2gdjA1 GLY 293 H -0.01 0.28 0.19 -0.55 8.43 8.34 2gdjA1 GLY 293 HA2 -0.01 0.06 0.35 -0.51 4.01 3.91 2gdjA1 GLY 293 HA3 -0.01 -0.02 0.44 -0.51 4.01 3.90 2gdjA1 ASP 294 H -0.02 0.12 0.26 -0.55 8.40 8.21 2gdjA1 ASP 294 HA -0.02 0.11 0.45 -0.75 4.63 4.41 2gdjA1 ASP 294 HB2 -0.02 0.01 0.15 -0.04 2.71 2.81 2gdjA1 ASP 294 HB3 -0.01 -0.10 0.02 -0.04 2.70 2.57 2gdjA1 LYS 295 H -0.05 0.27 -0.66 -0.55 8.42 7.43 2gdjA1 LYS 295 HA -0.13 0.12 0.42 -0.75 4.32 3.97 2gdjA1 LYS 295 HB2 -0.06 -0.18 -0.19 -0.04 1.87 1.39 2gdjA1 LYS 295 HB3 -0.09 0.03 -0.05 -0.04 1.79 1.64 2gdjA1 LYS 295 HG2 -0.04 0.12 0.07 -0.04 1.46 1.57 2gdjA1 LYS 295 HG3 -0.03 -0.10 0.07 -0.04 1.46 1.36 2gdjA1 LYS 295 HD2 -0.06 0.01 -0.02 -0.04 1.69 1.59 2gdjA1 LYS 295 HD3 -0.06 0.03 -0.12 -0.04 1.68 1.49 2gdjA1 LYS 295 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2gdjA1 LYS 295 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2gdjA1 ARG 296 H -0.38 0.52 0.46 -0.55 8.46 8.51 2gdjA1 ARG 296 HA -0.22 0.23 0.89 -0.75 4.34 4.48 2gdjA1 ARG 296 HB2 -1.65 -0.08 0.01 -0.04 1.90 0.13 2gdjA1 ARG 296 HB3 -0.50 -0.04 0.06 -0.04 1.80 1.28 2gdjA1 ARG 296 HG2 -0.20 0.11 -0.36 -0.04 1.67 1.18 2gdjA1 ARG 296 HG3 -0.05 -0.11 -0.09 -0.04 1.67 1.38 2gdjA1 ARG 296 HD2 -0.06 0.07 0.05 -0.04 3.22 3.23 2gdjA1 ARG 296 HD3 -0.11 0.07 0.25 -0.04 3.22 3.39 2gdjA1 VAL 297 H -0.12 0.64 0.25 -0.55 8.24 8.47 2gdjA1 VAL 297 HA -0.05 0.22 1.09 -0.75 4.13 4.64 2gdjA1 VAL 297 HB 0.02 -0.01 0.09 -0.04 2.12 2.18 2gdjA1 VAL 297 HG13 0.09 0.00 -0.18 -0.04 0.97 0.84 2gdjA1 VAL 297 HG23 -0.02 -0.01 -0.21 -0.04 0.95 0.66 2gdjA1 ALA 298 H 0.19 0.59 0.23 -0.55 8.40 8.87 2gdjA1 ALA 298 HA 0.27 0.15 0.86 -0.75 4.34 4.87 2gdjA1 ALA 298 HB3 0.45 -0.02 -0.00 -0.04 1.41 1.80 2gdjA1 LYS 299 H 0.33 0.77 0.33 -0.55 8.42 9.30 2gdjA1 LYS 299 HA 0.19 0.19 1.04 -0.75 4.32 4.99 2gdjA1 LYS 299 HB2 0.17 -0.04 -0.00 -0.04 1.87 1.95 2gdjA1 LYS 299 HB3 0.31 0.13 0.25 -0.04 1.79 2.44 2gdjA1 LYS 299 HG2 0.08 -0.03 -0.08 -0.04 1.46 1.38 2gdjA1 LYS 299 HG3 0.21 -0.07 -0.22 -0.04 1.46 1.34 2gdjA1 LYS 299 HD2 0.08 0.17 -0.36 -0.04 1.69 1.53 2gdjA1 LYS 299 HD3 0.08 -0.06 -0.20 -0.04 1.68 1.46 2gdjA1 LYS 299 HE2 0.10 -0.05 -0.24 -0.04 2.99 2.76 2gdjA1 LYS 299 HE3 0.03 0.03 -0.15 -0.04 2.99 2.87 2gdjA1 LEU 300 H 0.03 0.65 0.38 -0.55 8.37 8.89 2gdjA1 LEU 300 HA -0.78 0.12 0.76 -0.75 4.35 3.69 2gdjA1 LEU 300 HB2 -0.55 -0.06 0.05 -0.04 1.64 1.03 2gdjA1 LEU 300 HB3 -0.19 -0.03 0.30 -0.04 1.64 1.68 2gdjA1 LEU 300 HG -0.36 0.08 -0.09 -0.04 1.64 1.22 2gdjA1 LEU 300 HD13 -0.18 0.03 -0.24 -0.04 0.93 0.49 2gdjA1 LEU 300 HD23 -1.01 -0.01 -0.05 -0.04 0.89 -0.23 2gdjA1 TYR 301 H -0.32 0.54 0.38 -0.55 8.29 8.34 2gdjA1 TYR 301 HA -0.10 0.17 1.03 -0.75 4.56 4.90 2gdjA1 TYR 301 HB2 -0.07 -0.03 0.15 -0.04 3.06 3.06 2gdjA1 TYR 301 HB3 -0.05 -0.04 -0.08 -0.04 2.98 2.77 2gdjA1 TYR 301 HD2 -0.02 0.04 -0.06 -0.04 7.15 7.06 2gdjA1 TYR 301 HE2 0.05 0.02 -0.29 -0.04 6.85 6.59 2gdjA1 ASP 302 H -0.46 0.18 0.08 -0.55 8.40 7.65 2gdjA1 ASP 302 HA -0.19 0.09 0.53 -0.75 4.63 4.32 2gdjA1 ASP 302 HB2 -0.22 0.09 -0.09 -0.04 2.71 2.45 2gdjA1 ASP 302 HB3 -0.45 -0.08 0.02 -0.04 2.70 2.15 2gdjA1 SER 303 H -0.21 0.40 0.22 -0.55 8.46 8.32 2gdjA1 SER 303 HA -0.57 0.43 0.72 -0.75 4.49 4.31 2gdjA1 SER 303 HB2 -0.55 0.03 0.15 -0.04 3.95 3.54 2gdjA1 SER 303 HB3 -0.21 0.02 -0.19 -0.04 3.93 3.50 2gdjA1 PRO 304 HA -0.10 0.11 0.57 -0.51 4.44 4.52 2gdjA1 PRO 304 HB2 -0.07 0.03 0.08 -0.04 2.28 2.28 2gdjA1 PRO 304 HB3 -0.13 -0.00 0.14 -0.04 2.02 1.99 2gdjA1 PRO 304 HG2 0.03 0.05 0.03 -0.04 2.03 2.10 2gdjA1 PRO 304 HG3 -0.19 0.04 0.08 -0.04 2.03 1.92 2gdjA1 PRO 304 HD2 -0.72 0.09 0.23 -0.04 3.68 3.24 2gdjA1 PRO 304 HD3 -0.45 0.23 0.24 -0.04 3.65 3.62 2gdjA1 HIS 305 H 0.00 -0.03 -0.20 -0.55 8.41 7.63 2gdjA1 HIS 305 HA -0.05 0.18 0.73 -0.75 4.63 4.73 2gdjA1 HIS 305 HB2 -0.02 -0.02 0.12 -0.04 3.26 3.31 2gdjA1 HIS 305 HB3 -0.04 0.02 -0.24 -0.04 3.20 2.90 2gdjA1 HIS 305 HD2 0.03 -0.02 -0.06 -0.04 6.97 6.87 2gdjA1 HIS 305 HE1 0.33 0.02 -0.04 -0.04 7.75 8.01 2gdjA1 LEU 306 H -0.24 0.00 -0.03 -0.55 8.37 7.56 2gdjA1 LEU 306 HA -0.18 0.22 0.90 -0.75 4.35 4.54 2gdjA1 LEU 306 HB2 -0.15 -0.10 0.00 -0.04 1.64 1.35 2gdjA1 LEU 306 HB3 -0.11 0.16 0.06 -0.04 1.64 1.70 2gdjA1 LEU 306 HG -0.88 -0.17 -0.22 -0.04 1.64 0.33 2gdjA1 LEU 306 HD13 0.06 0.10 -0.18 -0.04 0.93 0.87 2gdjA1 LEU 306 HD23 -0.19 0.05 -0.05 -0.04 0.89 0.66 2gdjA1 PRO 307 HA -0.06 0.07 0.56 -0.51 4.44 4.51 2gdjA1 PRO 307 HB2 -0.03 0.08 0.01 -0.04 2.28 2.31 2gdjA1 PRO 307 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 2gdjA1 PRO 307 HG2 -0.03 0.03 -0.06 -0.04 2.03 1.93 2gdjA1 PRO 307 HG3 -0.02 0.00 0.03 -0.04 2.03 1.99 2gdjA1 PRO 307 HD2 -0.07 0.12 0.21 -0.04 3.68 3.90 2gdjA1 PRO 307 HD3 -0.05 0.15 0.12 -0.04 3.65 3.83 2gdjA1 ASP 308 H -0.04 0.05 0.14 -0.55 8.40 8.00 2gdjA1 ASP 308 HA -0.06 0.30 0.57 -0.75 4.63 4.70 2gdjA1 ASP 308 HB2 -0.01 -0.10 0.15 -0.04 2.71 2.71 2gdjA1 ASP 308 HB3 0.00 0.02 0.08 -0.04 2.70 2.76 2gdjA1 ALA 309 H -0.03 0.39 0.40 -0.55 8.40 8.62 2gdjA1 ALA 309 HA 0.02 0.08 0.60 -0.75 4.34 4.28 2gdjA1 ALA 309 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 2gdjA1 GLU 310 H 0.05 0.21 0.17 -0.55 8.60 8.49 2gdjA1 GLU 310 HA 0.13 0.26 1.08 -0.75 4.29 5.01 2gdjA1 GLU 310 HB2 0.06 -0.03 0.06 -0.04 2.09 2.14 2gdjA1 GLU 310 HB3 0.08 0.01 -0.14 -0.04 1.99 1.90 2gdjA1 GLU 310 HG2 0.10 0.03 -0.12 -0.04 2.34 2.31 2gdjA1 GLU 310 HG3 0.06 -0.01 -0.24 -0.04 2.34 2.10 2gdjA1 ALA 311 H 0.20 0.68 0.30 -0.55 8.40 9.03 2gdjA1 ALA 311 HA 0.12 0.15 0.84 -0.75 4.34 4.70 2gdjA1 ALA 311 HB3 0.20 -0.02 -0.21 -0.04 1.41 1.34 2gdjA1 ILE 312 H 0.12 0.17 0.18 -0.55 8.25 8.17 2gdjA1 ILE 312 HA -0.02 0.35 1.17 -0.75 4.18 4.92 2gdjA1 ILE 312 HB 0.03 -0.04 0.12 -0.04 1.89 1.96 2gdjA1 ILE 312 HG12 -0.02 0.11 0.04 -0.04 1.49 1.58 2gdjA1 ILE 312 HG13 0.04 -0.05 -0.35 -0.04 1.21 0.81 2gdjA1 ILE 312 HG23 -0.04 0.00 -0.10 -0.04 0.93 0.76 2gdjA1 ILE 312 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.79 2gdjA1 PHE 313 H -0.47 0.61 0.39 -0.55 8.34 8.31 2gdjA1 PHE 313 HA 0.01 0.12 0.74 -0.75 4.62 4.73 2gdjA1 PHE 313 HB2 -0.01 0.10 0.14 -0.04 3.15 3.35 2gdjA1 PHE 313 HB3 0.01 -0.13 -0.23 -0.04 3.06 2.66 2gdjA1 PHE 313 HD2 0.00 0.04 -0.34 -0.04 7.28 6.94 2gdjA1 PHE 313 HE2 0.00 -0.01 -0.17 -0.04 7.38 7.16 2gdjA1 PHE 313 HZ -0.02 0.02 -0.15 -0.04 7.32 7.13 2gdjA1 ARG 314 H 0.19 0.47 0.34 -0.55 8.46 8.91 2gdjA1 ARG 314 HA -0.09 0.44 0.92 -0.75 4.34 4.86 2gdjA1 ARG 314 HB2 0.00 0.01 -0.09 -0.04 1.90 1.78 2gdjA1 ARG 314 HB3 -0.03 -0.07 -0.44 -0.04 1.80 1.22 2gdjA1 ARG 314 HG2 0.05 -0.03 -0.01 -0.04 1.67 1.64 2gdjA1 ARG 314 HG3 0.04 -0.00 -0.12 -0.04 1.67 1.55 2gdjA1 ARG 314 HD2 -0.01 -0.02 -0.13 -0.04 3.22 3.02 2gdjA1 ARG 314 HD3 0.02 0.00 -0.08 -0.04 3.22 3.11 2gdjA1 ILE 315 H 0.02 0.55 0.30 -0.55 8.25 8.57 2gdjA1 ILE 315 HA 0.07 0.25 0.93 -0.75 4.18 4.69 2gdjA1 ILE 315 HB 0.02 0.03 0.11 -0.04 1.89 2.01 2gdjA1 ILE 315 HG12 0.20 -0.02 -0.18 -0.04 1.49 1.45 2gdjA1 ILE 315 HG13 0.15 0.04 -0.22 -0.04 1.21 1.13 2gdjA1 ILE 315 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.75 2gdjA1 ILE 315 HD13 0.09 0.00 -0.10 -0.04 0.88 0.84 2gdjA1 THR 316 H -0.01 0.59 0.27 -0.55 8.28 8.59 2gdjA1 THR 316 HA -0.03 0.23 0.86 -0.75 4.39 4.69 2gdjA1 THR 316 HB -0.05 -0.04 0.16 -0.04 4.32 4.35 2gdjA1 THR 316 HG23 -0.01 0.04 -0.30 -0.04 1.22 0.92 2gdjA1 GLU 317 H -0.09 0.20 0.13 -0.55 8.60 8.29 2gdjA1 GLU 317 HA -0.09 0.09 0.39 -0.75 4.29 3.93 2gdjA1 GLU 317 HB2 -0.13 0.07 0.07 -0.04 2.09 2.06 2gdjA1 GLU 317 HB3 -0.05 0.01 0.12 -0.04 1.99 2.03 2gdjA1 GLU 317 HG2 -0.03 0.04 0.04 -0.04 2.34 2.36 2gdjA1 GLU 317 HG3 -0.05 -0.04 0.12 -0.04 2.34 2.33 2gdjA1 LYS 318 H -0.18 -0.13 -0.85 -0.55 8.42 6.70 2gdjA1 LYS 318 HA -0.54 0.24 0.81 -0.75 4.32 4.07 2gdjA1 LYS 318 HB2 -0.11 -0.04 -0.11 -0.04 1.87 1.56 2gdjA1 LYS 318 HB3 -0.06 0.13 -0.01 -0.04 1.79 1.80 2gdjA1 LYS 318 HG2 -0.97 0.07 -0.08 -0.04 1.46 0.44 2gdjA1 LYS 318 HG3 -0.34 -0.16 -0.14 -0.04 1.46 0.77 2gdjA1 LYS 318 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.54 2gdjA1 LYS 318 HD3 0.07 0.14 -0.00 -0.04 1.68 1.85 2gdjA1 LYS 318 HE2 0.25 0.03 -0.02 -0.04 2.99 3.21 2gdjA1 LYS 318 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.86 2gdjA1 GLY 319 H -0.07 0.22 -0.04 -0.55 8.43 7.99 2gdjA1 GLY 319 HA2 -0.03 -0.03 0.27 -0.51 4.01 3.71 2gdjA1 GLY 319 HA3 -0.01 0.23 0.85 -0.51 4.01 4.57 2gdjA1 ILE 320 H -0.02 0.15 0.12 -0.55 8.25 7.95 2gdjA1 ILE 320 HA 0.05 0.14 0.63 -0.75 4.18 4.25 2gdjA1 ILE 320 HB -0.11 0.12 0.13 -0.04 1.89 1.99 2gdjA1 ILE 320 HG12 -0.35 0.00 -0.06 -0.04 1.49 1.04 2gdjA1 ILE 320 HG13 -0.22 0.01 -0.06 -0.04 1.21 0.89 2gdjA1 ILE 320 HG23 -0.22 -0.03 -0.33 -0.04 0.93 0.31 2gdjA1 ILE 320 HD13 -0.06 -0.03 -0.19 -0.04 0.88 0.56 2gdjA1 GLN 321 H 0.12 0.42 0.33 -0.55 8.47 8.80 2gdjA1 GLN 321 HA 0.04 0.35 0.51 -0.75 4.36 4.50 2gdjA1 GLN 321 HB2 0.04 -0.02 0.08 -0.04 2.15 2.21 2gdjA1 GLN 321 HB3 0.03 0.14 -0.38 -0.04 2.02 1.77 2gdjA1 GLN 321 HG2 0.03 0.02 -0.17 -0.04 2.40 2.24 2gdjA1 GLN 321 HG3 0.05 -0.08 -0.24 -0.04 2.39 2.08 2gdjA1 GLN 321 HE21 0.02 0.01 -0.07 -0.04 6.97 6.89 2gdjA1 GLN 321 HE22 0.03 -0.03 -0.14 -0.04 7.69 7.51 2gdjA1 ASP 322 H 0.05 0.35 0.14 -0.55 8.40 8.39 2gdjA1 ASP 322 HA 0.05 0.12 0.23 -0.75 4.63 4.28 2gdjA1 ASP 322 HB2 0.10 0.19 0.69 -0.04 2.71 3.66 2gdjA1 ASP 322 HB3 0.06 -0.00 0.22 -0.04 2.70 2.94