============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 2 0.900 32.782 17.744 94.887 -99.200 -91.000 TYR 7 0.840 43.096 22.696 95.451 -99.200 -91.000 PHE 9 1.000 39.238 24.309 101.222 -99.200 -91.000 TYR 18 0.840 44.152 35.784 91.329 -99.200 -91.000 TRP 20 1.040 42.465 40.278 90.237 -99.200 -91.000 TRP6 20 1.020 40.630 39.772 91.645 -99.200 -91.000 PHE 37 1.000 27.618 23.908 98.375 -99.200 -91.000 TYR 58 0.840 30.943 42.411 102.389 -99.200 -91.000 HIS 62 0.900 27.008 34.405 103.981 -99.200 -91.000 HIS 64 0.900 23.247 32.110 109.883 -99.200 -91.000 PHE 72 1.000 25.249 42.318 96.288 -99.200 -91.000 TYR 93 0.840 29.022 18.848 92.681 -99.200 -91.000 HIS 94 0.900 23.407 20.057 97.313 -99.200 -91.000 PHE 98 1.000 26.014 37.077 93.789 -99.200 -91.000 TRP 112 1.040 17.140 22.664 94.356 -99.200 -91.000 TRP6 112 1.020 18.047 22.899 96.538 -99.200 -91.000 TYR 118 0.840 14.993 42.212 90.613 -99.200 -91.000 PHE 127 1.000 33.550 43.556 94.832 -99.200 -91.000 PHE 144 1.000 33.388 23.917 102.395 -99.200 -91.000 TYR 152 0.840 33.359 31.817 85.281 -99.200 -91.000 TYR 153 0.840 34.694 37.112 91.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c4rG1 GLY 81 HA2 -0.40 -0.04 0.06 -0.51 4.01 3.12 1c4rG1 GLY 81 HA3 -1.51 -0.08 0.11 -0.51 4.01 2.01 1c4rG1 HIS 82 H -0.95 0.05 -0.01 -0.55 8.41 6.96 1c4rG1 HIS 82 HA -0.08 -0.02 0.17 -0.75 4.63 3.95 1c4rG1 HIS 82 HB2 -0.24 0.32 -0.03 -0.04 3.26 3.27 1c4rG1 HIS 82 HB3 -0.07 -0.03 0.19 -0.04 3.20 3.24 1c4rG1 HIS 82 HD2 0.05 0.03 -0.12 -0.04 6.97 6.88 1c4rG1 HIS 82 HE1 0.29 0.09 -0.49 -0.04 7.75 7.60 1c4rG1 ALA 83 H -0.01 0.15 0.01 -0.55 8.40 8.00 1c4rG1 ALA 83 HA -0.01 0.18 0.69 -0.75 4.34 4.45 1c4rG1 ALA 83 HB3 -0.03 0.02 -0.09 -0.04 1.41 1.27 1c4rG1 GLY 84 H 0.00 0.13 0.06 -0.55 8.43 8.07 1c4rG1 GLY 84 HA2 0.02 -0.01 0.36 -0.51 4.01 3.87 1c4rG1 GLY 84 HA3 0.04 0.13 0.56 -0.51 4.01 4.24 1c4rG1 THR 85 H 0.01 0.07 0.08 -0.55 8.28 7.89 1c4rG1 THR 85 HA -0.03 0.07 0.38 -0.75 4.39 4.06 1c4rG1 THR 85 HB 0.10 -0.08 -0.03 -0.04 4.32 4.27 1c4rG1 THR 85 HG23 0.08 0.07 -0.21 -0.04 1.22 1.12 1c4rG1 THR 86 H -0.11 0.28 0.18 -0.55 8.28 8.08 1c4rG1 THR 86 HA 0.09 0.29 1.12 -0.75 4.39 5.14 1c4rG1 THR 86 HB -0.11 -0.01 -0.00 -0.04 4.32 4.16 1c4rG1 THR 86 HG23 -0.18 0.03 -0.18 -0.04 1.22 0.85 1c4rG1 TYR 87 H 0.25 0.61 0.40 -0.55 8.29 9.00 1c4rG1 TYR 87 HA -0.03 0.29 1.07 -0.75 4.56 5.14 1c4rG1 TYR 87 HB2 0.16 -0.06 0.02 -0.04 3.06 3.13 1c4rG1 TYR 87 HB3 -0.21 0.03 -0.07 -0.04 2.98 2.69 1c4rG1 TYR 87 HD2 -0.05 -0.03 -0.35 -0.04 7.15 6.67 1c4rG1 TYR 87 HE2 -0.02 0.06 -0.15 -0.04 6.85 6.70 1c4rG1 ILE 88 H 0.01 0.55 0.35 -0.55 8.25 8.61 1c4rG1 ILE 88 HA 0.26 0.29 1.08 -0.75 4.18 5.05 1c4rG1 ILE 88 HB 0.01 -0.05 0.10 -0.04 1.89 1.90 1c4rG1 ILE 88 HG12 0.05 0.04 -0.15 -0.04 1.49 1.39 1c4rG1 ILE 88 HG13 -0.01 -0.05 -0.31 -0.04 1.21 0.80 1c4rG1 ILE 88 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.76 1c4rG1 ILE 88 HD13 -0.00 0.00 -0.10 -0.04 0.88 0.74 1c4rG1 PHE 89 H 0.47 0.71 0.37 -0.55 8.34 9.34 1c4rG1 PHE 89 HA 0.09 0.32 1.02 -0.75 4.62 5.30 1c4rG1 PHE 89 HB2 0.16 -0.14 0.05 -0.04 3.15 3.18 1c4rG1 PHE 89 HB3 0.11 0.13 0.12 -0.04 3.06 3.38 1c4rG1 PHE 89 HD2 0.20 0.03 -0.09 -0.04 7.28 7.38 1c4rG1 PHE 89 HE2 0.09 0.03 -0.20 -0.04 7.38 7.26 1c4rG1 PHE 89 HZ -0.03 -0.04 -0.19 -0.04 7.32 7.02 1c4rG1 SER 90 H 0.07 0.59 0.25 -0.55 8.46 8.83 1c4rG1 SER 90 HA 0.04 0.10 0.97 -0.75 4.49 4.85 1c4rG1 SER 90 HB2 0.02 0.08 -0.01 -0.04 3.95 4.00 1c4rG1 SER 90 HB3 0.02 -0.06 0.09 -0.04 3.93 3.94 1c4rG1 LYS 91 H 0.02 0.10 0.16 -0.55 8.42 8.14 1c4rG1 LYS 91 HA 0.02 -0.03 0.38 -0.75 4.32 3.93 1c4rG1 LYS 91 HB2 0.01 -0.02 0.18 -0.04 1.87 2.00 1c4rG1 LYS 91 HB3 0.01 0.05 0.06 -0.04 1.79 1.87 1c4rG1 LYS 91 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 1c4rG1 LYS 91 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 1c4rG1 LYS 91 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 1c4rG1 LYS 91 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1c4rG1 LYS 91 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1c4rG1 LYS 91 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1c4rG1 GLY 92 H 0.03 0.10 0.15 -0.55 8.43 8.15 1c4rG1 GLY 92 HA2 0.02 -0.03 0.42 -0.51 4.01 3.91 1c4rG1 GLY 92 HA3 0.03 0.20 0.95 -0.51 4.01 4.67 1c4rG1 GLY 93 H 0.07 0.36 -0.08 -0.55 8.43 8.23 1c4rG1 GLY 93 HA2 0.16 0.09 0.38 -0.51 4.01 4.13 1c4rG1 GLY 93 HA3 0.09 0.04 0.50 -0.51 4.01 4.13 1c4rG1 GLY 94 H 0.29 0.24 0.28 -0.55 8.43 8.70 1c4rG1 GLY 94 HA2 0.07 0.13 0.74 -0.51 4.01 4.44 1c4rG1 GLY 94 HA3 0.07 0.03 0.11 -0.51 4.01 3.71 1c4rG1 GLN 95 H 0.04 0.58 0.30 -0.55 8.47 8.85 1c4rG1 GLN 95 HA 0.21 0.30 0.85 -0.75 4.36 4.97 1c4rG1 GLN 95 HB2 0.08 0.02 -0.41 -0.04 2.15 1.80 1c4rG1 GLN 95 HB3 0.04 -0.00 -0.09 -0.04 2.02 1.93 1c4rG1 GLN 95 HG2 0.02 0.05 -0.30 -0.04 2.40 2.13 1c4rG1 GLN 95 HG3 0.05 0.00 -0.03 -0.04 2.39 2.37 1c4rG1 GLN 95 HE21 0.01 0.01 -0.11 -0.04 6.97 6.84 1c4rG1 GLN 95 HE22 0.01 0.06 -0.16 -0.04 7.69 7.56 1c4rG1 ILE 96 H 0.09 0.58 0.40 -0.55 8.25 8.76 1c4rG1 ILE 96 HA -0.06 0.25 0.97 -0.75 4.18 4.59 1c4rG1 ILE 96 HB -0.02 -0.08 0.16 -0.04 1.89 1.91 1c4rG1 ILE 96 HG12 -0.26 0.07 -0.09 -0.04 1.49 1.16 1c4rG1 ILE 96 HG13 -0.04 -0.04 -0.20 -0.04 1.21 0.89 1c4rG1 ILE 96 HG23 -0.14 0.00 -0.13 -0.04 0.93 0.61 1c4rG1 ILE 96 HD13 -0.65 -0.01 -0.12 -0.04 0.88 0.06 1c4rG1 THR 97 H -0.03 0.63 0.33 -0.55 8.28 8.66 1c4rG1 THR 97 HA -0.02 0.30 1.35 -0.75 4.39 5.27 1c4rG1 THR 97 HB -0.03 0.01 0.14 -0.04 4.32 4.40 1c4rG1 THR 97 HG23 -0.04 0.00 -0.21 -0.04 1.22 0.93 1c4rG1 TYR 98 H -0.00 0.52 0.36 -0.55 8.29 8.61 1c4rG1 TYR 98 HA -0.16 0.32 0.96 -0.75 4.56 4.92 1c4rG1 TYR 98 HB2 -0.22 -0.06 -0.01 -0.04 3.06 2.73 1c4rG1 TYR 98 HB3 -0.32 -0.07 0.18 -0.04 2.98 2.72 1c4rG1 TYR 98 HD2 -0.70 -0.04 -0.20 -0.04 7.15 6.17 1c4rG1 TYR 98 HE2 -1.46 -0.02 -0.14 -0.04 6.85 5.18 1c4rG1 LYS 99 H -0.64 0.69 0.24 -0.55 8.42 8.16 1c4rG1 LYS 99 HA -0.24 0.22 1.15 -0.75 4.32 4.69 1c4rG1 LYS 99 HB2 -0.21 0.01 0.15 -0.04 1.87 1.78 1c4rG1 LYS 99 HB3 -0.13 0.10 -0.02 -0.04 1.79 1.69 1c4rG1 LYS 99 HG2 -0.05 0.05 0.01 -0.04 1.46 1.43 1c4rG1 LYS 99 HG3 -0.10 -0.08 -0.18 -0.04 1.46 1.06 1c4rG1 LYS 99 HD2 -0.07 -0.00 -0.04 -0.04 1.69 1.54 1c4rG1 LYS 99 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 1c4rG1 LYS 99 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.86 1c4rG1 LYS 99 HE3 -0.03 -0.03 -0.08 -0.04 2.99 2.81 1c4rG1 TRP 100 H 0.07 0.37 0.10 -0.55 7.97 7.97 1c4rG1 TRP 100 HA -0.19 -0.01 0.38 -0.75 4.62 4.04 1c4rG1 TRP 100 HB2 -0.04 0.09 0.10 -0.04 3.23 3.33 1c4rG1 TRP 100 HB3 -0.02 0.05 -0.22 -0.04 3.23 3.00 1c4rG1 TRP 100 HD1 0.12 -0.01 0.00 -0.04 7.22 7.29 1c4rG1 TRP 100 HE1 0.10 -0.05 0.00 -0.04 10.20 10.22 1c4rG1 TRP 100 HE3 0.02 0.05 -0.59 -0.04 7.59 7.03 1c4rG1 TRP 100 HZ2 0.13 -0.01 -0.06 -0.04 7.44 7.47 1c4rG1 TRP 100 HZ3 0.03 -0.02 -0.43 -0.04 7.13 6.67 1c4rG1 TRP 100 HH2 0.24 -0.07 -0.15 -0.04 7.19 7.17 1c4rG1 PRO 101 HA 0.02 0.19 0.61 -0.51 4.44 4.75 1c4rG1 PRO 101 HB2 0.04 -0.07 0.04 -0.04 2.28 2.25 1c4rG1 PRO 101 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 1c4rG1 PRO 101 HG2 0.12 -0.06 0.11 -0.04 2.03 2.16 1c4rG1 PRO 101 HG3 0.07 0.04 0.08 -0.04 2.03 2.18 1c4rG1 PRO 101 HD2 0.24 0.07 0.21 -0.04 3.68 4.16 1c4rG1 PRO 101 HD3 0.01 0.18 0.15 -0.04 3.65 3.95 1c4rG1 PRO 102 HA 0.02 0.09 0.35 -0.51 4.44 4.39 1c4rG1 PRO 102 HB2 0.01 -0.04 0.09 -0.04 2.28 2.30 1c4rG1 PRO 102 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1c4rG1 PRO 102 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 1c4rG1 PRO 102 HG3 0.01 0.07 0.11 -0.04 2.03 2.19 1c4rG1 PRO 102 HD2 0.01 0.05 0.18 -0.04 3.68 3.89 1c4rG1 PRO 102 HD3 0.01 0.22 0.25 -0.04 3.65 4.10 1c4rG1 ASN 103 H 0.02 0.06 -0.24 -0.55 8.53 7.82 1c4rG1 ASN 103 HA -0.01 0.12 0.46 -0.75 4.76 4.58 1c4rG1 ASN 103 HB2 0.02 0.00 -0.00 -0.04 2.88 2.86 1c4rG1 ASN 103 HB3 0.00 0.01 0.10 -0.04 2.79 2.87 1c4rG1 ASN 103 HD21 0.01 -0.00 0.00 -0.04 7.03 6.99 1c4rG1 ASN 103 HD22 0.01 0.01 -0.00 -0.04 7.74 7.72 1c4rG1 ASP 104 H 0.05 0.64 -0.23 -0.55 8.40 8.31 1c4rG1 ASP 104 HA -0.01 0.22 0.96 -0.75 4.63 5.04 1c4rG1 ASP 104 HB2 0.22 0.04 0.07 -0.04 2.71 2.99 1c4rG1 ASP 104 HB3 0.12 -0.04 0.16 -0.04 2.70 2.89 1c4rG1 ARG 105 H -0.07 0.25 -0.29 -0.55 8.46 7.79 1c4rG1 ARG 105 HA -0.56 0.19 0.49 -0.75 4.34 3.70 1c4rG1 ARG 105 HB2 -0.13 -0.06 0.07 -0.04 1.90 1.73 1c4rG1 ARG 105 HB3 -0.25 -0.07 -0.23 -0.04 1.80 1.20 1c4rG1 ARG 105 HG2 -0.01 0.12 -0.06 -0.04 1.67 1.67 1c4rG1 ARG 105 HG3 -0.01 0.03 -0.14 -0.04 1.67 1.51 1c4rG1 ARG 105 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.09 1c4rG1 ARG 105 HD3 -0.05 -0.01 -0.22 -0.04 3.22 2.90 1c4rG1 PRO 106 HA -0.25 0.11 0.67 -0.51 4.44 4.46 1c4rG1 PRO 106 HB2 -0.26 -0.03 -0.01 -0.04 2.28 1.94 1c4rG1 PRO 106 HB3 -0.25 0.06 0.10 -0.04 2.02 1.89 1c4rG1 PRO 106 HG2 -0.83 -0.08 0.07 -0.04 2.03 1.14 1c4rG1 PRO 106 HG3 -0.63 0.02 0.08 -0.04 2.03 1.45 1c4rG1 PRO 106 HD2 -1.85 0.25 0.30 -0.04 3.68 2.34 1c4rG1 PRO 106 HD3 -1.44 0.33 0.35 -0.04 3.65 2.85 1c4rG1 SER 107 H -0.16 0.25 0.21 -0.55 8.46 8.22 1c4rG1 SER 107 HA -0.18 0.36 0.95 -0.75 4.49 4.87 1c4rG1 SER 107 HB2 -0.08 0.02 0.12 -0.04 3.95 3.96 1c4rG1 SER 107 HB3 -0.06 0.00 -0.04 -0.04 3.93 3.79 1c4rG1 THR 108 H -0.05 0.53 0.22 -0.55 8.28 8.44 1c4rG1 THR 108 HA -0.04 0.23 1.21 -0.75 4.39 5.04 1c4rG1 THR 108 HB -0.02 0.07 0.18 -0.04 4.32 4.51 1c4rG1 THR 108 HG23 -0.11 0.00 -0.22 -0.04 1.22 0.86 1c4rG1 ARG 109 H -0.01 0.17 0.25 -0.55 8.46 8.31 1c4rG1 ARG 109 HA 0.01 0.28 0.91 -0.75 4.34 4.79 1c4rG1 ARG 109 HB2 -0.00 0.00 0.17 -0.04 1.90 2.02 1c4rG1 ARG 109 HB3 -0.00 -0.01 0.09 -0.04 1.80 1.83 1c4rG1 ARG 109 HG2 -0.01 0.00 0.11 -0.04 1.67 1.72 1c4rG1 ARG 109 HG3 -0.02 0.03 -0.02 -0.04 1.67 1.63 1c4rG1 ARG 109 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1c4rG1 ARG 109 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 1c4rG1 ALA 110 H -0.01 0.17 0.13 -0.55 8.40 8.14 1c4rG1 ALA 110 HA -0.06 0.28 0.79 -0.75 4.34 4.60 1c4rG1 ALA 110 HB3 -0.05 -0.00 0.05 -0.04 1.41 1.37 1c4rG1 ASP 111 H -0.09 0.54 0.38 -0.55 8.40 8.68 1c4rG1 ASP 111 HA -0.05 0.13 0.90 -0.75 4.63 4.86 1c4rG1 ASP 111 HB2 0.11 -0.01 0.01 -0.04 2.71 2.78 1c4rG1 ASP 111 HB3 0.22 0.00 -0.05 -0.04 2.70 2.83 1c4rG1 ARG 112 H -0.10 0.15 0.21 -0.55 8.46 8.17 1c4rG1 ARG 112 HA 0.01 0.34 1.05 -0.75 4.34 4.98 1c4rG1 ARG 112 HB2 0.11 -0.13 0.15 -0.04 1.90 2.00 1c4rG1 ARG 112 HB3 0.10 0.06 0.04 -0.04 1.80 1.96 1c4rG1 ARG 112 HG2 -0.05 0.10 -0.00 -0.04 1.67 1.67 1c4rG1 ARG 112 HG3 -0.03 -0.06 -0.29 -0.04 1.67 1.25 1c4rG1 ARG 112 HD2 0.04 -0.04 -0.05 -0.04 3.22 3.13 1c4rG1 ARG 112 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 1c4rG1 LEU 113 H 0.20 0.72 0.35 -0.55 8.37 9.09 1c4rG1 LEU 113 HA 0.32 0.37 1.17 -0.75 4.35 5.46 1c4rG1 LEU 113 HB2 0.48 -0.04 -0.06 -0.04 1.64 1.98 1c4rG1 LEU 113 HB3 0.39 -0.03 0.09 -0.04 1.64 2.05 1c4rG1 LEU 113 HG 0.13 0.03 -0.30 -0.04 1.64 1.46 1c4rG1 LEU 113 HD13 0.16 0.03 -0.00 -0.04 0.93 1.08 1c4rG1 LEU 113 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.68 1c4rG1 ALA 114 H 0.25 0.63 0.48 -0.55 8.40 9.22 1c4rG1 ALA 114 HA 0.10 0.41 1.09 -0.75 4.34 5.18 1c4rG1 ALA 114 HB3 0.07 -0.02 0.09 -0.04 1.41 1.50 1c4rG1 ILE 115 H 0.07 0.45 0.38 -0.55 8.25 8.60 1c4rG1 ILE 115 HA 0.11 0.21 0.48 -0.75 4.18 4.22 1c4rG1 ILE 115 HB 0.05 0.05 -0.17 -0.04 1.89 1.79 1c4rG1 ILE 115 HG12 0.08 0.15 -0.05 -0.04 1.49 1.63 1c4rG1 ILE 115 HG13 0.09 0.05 0.09 -0.04 1.21 1.40 1c4rG1 ILE 115 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 1c4rG1 ILE 115 HD13 -0.05 -0.04 -0.06 -0.04 0.88 0.68 1c4rG1 GLY 116 H 0.16 0.69 0.37 -0.55 8.43 9.09 1c4rG1 GLY 116 HA2 -0.19 0.32 1.18 -0.51 4.01 4.81 1c4rG1 GLY 116 HA3 0.13 -0.04 0.39 -0.51 4.01 3.98 1c4rG1 PHE 117 H -0.59 0.61 0.45 -0.55 8.34 8.26 1c4rG1 PHE 117 HA 0.28 0.42 0.90 -0.75 4.62 5.47 1c4rG1 PHE 117 HB2 0.12 0.00 0.05 -0.04 3.15 3.28 1c4rG1 PHE 117 HB3 -0.07 -0.05 -0.28 -0.04 3.06 2.62 1c4rG1 PHE 117 HD2 0.06 -0.01 -0.27 -0.04 7.28 7.02 1c4rG1 PHE 117 HE2 -0.01 0.04 -0.18 -0.04 7.38 7.19 1c4rG1 PHE 117 HZ -0.10 -0.02 -0.09 -0.04 7.32 7.07 1c4rG1 SER 118 H 0.54 0.48 0.32 -0.55 8.46 9.25 1c4rG1 SER 118 HA 0.04 0.30 0.57 -0.75 4.49 4.65 1c4rG1 SER 118 HB2 0.09 0.12 -0.39 -0.04 3.95 3.73 1c4rG1 SER 118 HB3 0.03 0.00 -0.40 -0.04 3.93 3.53 1c4rG1 THR 119 H 0.21 0.35 0.26 -0.55 8.28 8.55 1c4rG1 THR 119 HA 0.04 0.13 0.72 -0.75 4.39 4.52 1c4rG1 THR 119 HB 0.15 0.13 -0.20 -0.04 4.32 4.35 1c4rG1 THR 119 HG23 0.41 0.00 -0.24 -0.04 1.22 1.35 1c4rG1 VAL 120 H -0.00 0.18 0.22 -0.55 8.24 8.08 1c4rG1 VAL 120 HA 0.08 0.32 0.88 -0.75 4.13 4.65 1c4rG1 VAL 120 HB 0.03 0.05 0.13 -0.04 2.12 2.30 1c4rG1 VAL 120 HG13 0.05 -0.01 -0.24 -0.04 0.97 0.73 1c4rG1 VAL 120 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 1c4rG1 GLN 121 H 0.01 -0.01 0.09 -0.55 8.47 8.00 1c4rG1 GLN 121 HA 0.01 0.07 0.47 -0.75 4.36 4.16 1c4rG1 GLN 121 HB2 0.02 -0.02 -0.04 -0.04 2.15 2.07 1c4rG1 GLN 121 HB3 0.02 0.07 -0.03 -0.04 2.02 2.03 1c4rG1 GLN 121 HG2 -0.03 0.03 0.09 -0.04 2.40 2.44 1c4rG1 GLN 121 HG3 -0.09 -0.09 0.15 -0.04 2.39 2.32 1c4rG1 GLN 121 HE21 -0.03 0.52 0.17 -0.04 6.97 7.59 1c4rG1 GLN 121 HE22 -0.03 -0.07 0.05 -0.04 7.69 7.60 1c4rG1 LYS 122 H 0.02 0.12 0.21 -0.55 8.42 8.21 1c4rG1 LYS 122 HA 0.02 0.10 0.64 -0.75 4.32 4.33 1c4rG1 LYS 122 HB2 -0.00 0.03 0.14 -0.04 1.87 1.99 1c4rG1 LYS 122 HB3 -0.03 -0.10 0.08 -0.04 1.79 1.70 1c4rG1 LYS 122 HG2 0.00 0.05 -0.02 -0.04 1.46 1.45 1c4rG1 LYS 122 HG3 0.01 0.05 0.06 -0.04 1.46 1.53 1c4rG1 LYS 122 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 1c4rG1 LYS 122 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 1c4rG1 LYS 122 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 1c4rG1 LYS 122 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 1c4rG1 GLU 123 H 0.02 0.09 0.08 -0.55 8.60 8.26 1c4rG1 GLU 123 HA 0.06 0.47 0.96 -0.75 4.29 5.03 1c4rG1 GLU 123 HB2 0.03 0.00 0.08 -0.04 2.09 2.16 1c4rG1 GLU 123 HB3 0.05 0.08 0.02 -0.04 1.99 2.10 1c4rG1 GLU 123 HG2 0.02 -0.14 -0.15 -0.04 2.34 2.03 1c4rG1 GLU 123 HG3 0.05 0.06 -0.02 -0.04 2.34 2.39 1c4rG1 ALA 124 H 0.05 0.53 0.28 -0.55 8.40 8.72 1c4rG1 ALA 124 HA 0.06 0.19 0.31 -0.75 4.34 4.14 1c4rG1 ALA 124 HB3 0.17 0.04 -0.18 -0.04 1.41 1.39 1c4rG1 VAL 125 H 0.04 0.67 0.15 -0.55 8.24 8.55 1c4rG1 VAL 125 HA 0.03 0.16 0.93 -0.75 4.13 4.49 1c4rG1 VAL 125 HB 0.00 0.01 0.13 -0.04 2.12 2.22 1c4rG1 VAL 125 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.68 1c4rG1 VAL 125 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 1c4rG1 LEU 126 H -0.15 0.53 0.20 -0.55 8.37 8.41 1c4rG1 LEU 126 HA -0.39 0.13 0.79 -0.75 4.35 4.12 1c4rG1 LEU 126 HB2 -0.32 -0.00 0.01 -0.04 1.64 1.28 1c4rG1 LEU 126 HB3 -0.60 -0.01 -0.04 -0.04 1.64 0.95 1c4rG1 LEU 126 HG -0.37 0.02 -0.22 -0.04 1.64 1.03 1c4rG1 LEU 126 HD13 -0.75 0.01 -0.18 -0.04 0.93 -0.04 1c4rG1 LEU 126 HD23 -0.42 -0.02 -0.39 -0.04 0.89 0.01 1c4rG1 VAL 127 H -0.17 0.31 0.27 -0.55 8.24 8.10 1c4rG1 VAL 127 HA -0.11 0.30 1.11 -0.75 4.13 4.66 1c4rG1 VAL 127 HB -0.13 -0.05 0.06 -0.04 2.12 1.96 1c4rG1 VAL 127 HG13 -0.12 0.01 -0.20 -0.04 0.97 0.62 1c4rG1 VAL 127 HG23 -0.13 -0.01 -0.24 -0.04 0.95 0.53 1c4rG1 ARG 128 H -0.06 0.60 0.32 -0.55 8.46 8.77 1c4rG1 ARG 128 HA -0.02 0.29 1.17 -0.75 4.34 5.03 1c4rG1 ARG 128 HB2 -0.01 -0.02 -0.06 -0.04 1.90 1.76 1c4rG1 ARG 128 HB3 -0.01 -0.06 0.11 -0.04 1.80 1.80 1c4rG1 ARG 128 HG2 0.05 -0.04 -0.32 -0.04 1.67 1.31 1c4rG1 ARG 128 HG3 0.09 0.12 -0.01 -0.04 1.67 1.83 1c4rG1 ARG 128 HD2 -0.03 -0.01 -0.07 -0.04 3.22 3.07 1c4rG1 ARG 128 HD3 -0.03 -0.06 -0.10 -0.04 3.22 2.99 1c4rG1 VAL 129 H 0.06 0.75 0.40 -0.55 8.24 8.90 1c4rG1 VAL 129 HA 0.09 0.32 1.18 -0.75 4.13 4.96 1c4rG1 VAL 129 HB 0.27 -0.08 0.16 -0.04 2.12 2.44 1c4rG1 VAL 129 HG13 0.21 0.03 -0.12 -0.04 0.97 1.04 1c4rG1 VAL 129 HG23 -0.48 -0.02 -0.07 -0.04 0.95 0.34 1c4rG1 ASP 130 H 0.17 0.46 0.32 -0.55 8.40 8.80 1c4rG1 ASP 130 HA 0.29 0.23 1.17 -0.75 4.63 5.57 1c4rG1 ASP 130 HB2 0.10 -0.11 0.08 -0.04 2.71 2.75 1c4rG1 ASP 130 HB3 0.11 0.25 0.06 -0.04 2.70 3.08 1c4rG1 SER 131 H 0.25 0.48 0.22 -0.55 8.46 8.87 1c4rG1 SER 131 HA -0.03 0.15 0.68 -0.75 4.49 4.54 1c4rG1 SER 131 HB2 0.06 0.07 0.14 -0.04 3.95 4.17 1c4rG1 SER 131 HB3 0.26 -0.13 0.02 -0.04 3.93 4.04 1c4rG1 SER 132 H -0.01 0.42 0.26 -0.55 8.46 8.59 1c4rG1 SER 132 HA 0.03 0.02 0.40 -0.75 4.49 4.19 1c4rG1 SER 132 HB2 0.01 -0.05 0.13 -0.04 3.95 3.99 1c4rG1 SER 132 HB3 -0.00 0.03 0.09 -0.04 3.93 4.00 1c4rG1 SER 133 H 0.02 0.06 0.14 -0.55 8.46 8.13 1c4rG1 SER 133 HA 0.03 0.08 0.45 -0.75 4.49 4.29 1c4rG1 SER 133 HB2 0.01 -0.02 0.11 -0.04 3.95 4.01 1c4rG1 SER 133 HB3 0.01 0.01 0.00 -0.04 3.93 3.91 1c4rG1 GLY 134 H 0.02 0.16 0.12 -0.55 8.43 8.19 1c4rG1 GLY 134 HA2 0.02 -0.02 0.34 -0.51 4.01 3.83 1c4rG1 GLY 134 HA3 0.02 0.16 0.73 -0.51 4.01 4.41 1c4rG1 LEU 135 H 0.04 0.44 -0.23 -0.55 8.37 8.07 1c4rG1 LEU 135 HA 0.05 0.11 0.84 -0.75 4.35 4.59 1c4rG1 LEU 135 HB2 0.07 0.18 -0.02 -0.04 1.64 1.83 1c4rG1 LEU 135 HB3 0.08 -0.19 0.04 -0.04 1.64 1.53 1c4rG1 LEU 135 HG 0.03 0.04 -0.21 -0.04 1.64 1.45 1c4rG1 LEU 135 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 1c4rG1 LEU 135 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 1c4rG1 GLY 136 H 0.07 0.11 0.13 -0.55 8.43 8.18 1c4rG1 GLY 136 HA2 0.10 0.19 0.59 -0.51 4.01 4.38 1c4rG1 GLY 136 HA3 0.09 -0.01 0.28 -0.51 4.01 3.86 1c4rG1 ASP 137 H 0.13 -0.03 -0.14 -0.55 8.40 7.82 1c4rG1 ASP 137 HA 0.03 0.27 0.43 -0.75 4.63 4.60 1c4rG1 ASP 137 HB2 0.40 0.05 0.08 -0.04 2.71 3.20 1c4rG1 ASP 137 HB3 0.26 0.02 0.15 -0.04 2.70 3.09 1c4rG1 TYR 138 H -0.36 0.43 0.46 -0.55 8.29 8.26 1c4rG1 TYR 138 HA 0.19 0.23 0.59 -0.75 4.56 4.82 1c4rG1 TYR 138 HB2 0.05 -0.00 0.16 -0.04 3.06 3.22 1c4rG1 TYR 138 HB3 0.05 0.17 -0.18 -0.04 2.98 2.99 1c4rG1 TYR 138 HD2 -0.02 0.18 -0.18 -0.04 7.15 7.09 1c4rG1 TYR 138 HE2 -0.03 0.01 -0.15 -0.04 6.85 6.64 1c4rG1 LEU 139 H 0.18 0.54 0.34 -0.55 8.37 8.88 1c4rG1 LEU 139 HA -0.20 0.14 0.80 -0.75 4.35 4.33 1c4rG1 LEU 139 HB2 -0.25 0.04 0.06 -0.04 1.64 1.45 1c4rG1 LEU 139 HB3 -0.05 -0.01 -0.01 -0.04 1.64 1.52 1c4rG1 LEU 139 HG 0.03 -0.06 -0.07 -0.04 1.64 1.50 1c4rG1 LEU 139 HD13 -0.27 0.00 -0.39 -0.04 0.93 0.23 1c4rG1 LEU 139 HD23 0.16 0.00 -0.14 -0.04 0.89 0.87 1c4rG1 GLU 140 H -0.05 0.77 0.33 -0.55 8.60 9.10 1c4rG1 GLU 140 HA -0.04 0.23 1.25 -0.75 4.29 4.97 1c4rG1 GLU 140 HB2 0.16 -0.02 -0.05 -0.04 2.09 2.14 1c4rG1 GLU 140 HB3 0.12 -0.00 0.14 -0.04 1.99 2.21 1c4rG1 GLU 140 HG2 0.00 -0.01 -0.46 -0.04 2.34 1.83 1c4rG1 GLU 140 HG3 0.00 0.03 0.02 -0.04 2.34 2.34 1c4rG1 LEU 141 H -0.16 0.76 0.42 -0.55 8.37 8.84 1c4rG1 LEU 141 HA -0.37 0.26 0.93 -0.75 4.35 4.41 1c4rG1 LEU 141 HB2 -0.22 0.00 0.04 -0.04 1.64 1.43 1c4rG1 LEU 141 HB3 -0.19 -0.15 0.28 -0.04 1.64 1.54 1c4rG1 LEU 141 HG -0.25 -0.01 -0.17 -0.04 1.64 1.18 1c4rG1 LEU 141 HD13 -0.17 0.06 -0.09 -0.04 0.93 0.68 1c4rG1 LEU 141 HD23 -0.17 -0.02 -0.10 -0.04 0.89 0.56 1c4rG1 HIS 142 H -0.39 0.77 0.44 -0.55 8.41 8.68 1c4rG1 HIS 142 HA -0.11 -0.01 0.84 -0.75 4.63 4.60 1c4rG1 HIS 142 HB2 -0.03 0.13 0.08 -0.04 3.26 3.40 1c4rG1 HIS 142 HB3 -0.06 -0.04 -0.15 -0.04 3.20 2.91 1c4rG1 HIS 142 HD2 -0.01 -0.05 -0.32 -0.04 6.97 6.54 1c4rG1 HIS 142 HE1 -0.03 -0.01 -0.14 -0.04 7.75 7.52 1c4rG1 ILE 143 H 0.09 0.84 0.33 -0.55 8.25 8.96 1c4rG1 ILE 143 HA 0.08 0.35 0.93 -0.75 4.18 4.79 1c4rG1 ILE 143 HB 0.06 -0.08 -0.13 -0.04 1.89 1.70 1c4rG1 ILE 143 HG12 -0.07 0.04 -0.32 -0.04 1.49 1.10 1c4rG1 ILE 143 HG13 -0.14 -0.10 -0.45 -0.04 1.21 0.47 1c4rG1 ILE 143 HG23 0.06 0.09 -0.50 -0.04 0.93 0.55 1c4rG1 ILE 143 HD13 0.01 0.00 -0.28 -0.04 0.88 0.57 1c4rG1 HIS 144 H 0.13 0.76 0.17 -0.55 8.41 8.91 1c4rG1 HIS 144 HA -0.04 0.10 0.94 -0.75 4.63 4.88 1c4rG1 HIS 144 HB2 -0.18 -0.00 -0.16 -0.04 3.26 2.88 1c4rG1 HIS 144 HB3 -0.04 0.02 0.04 -0.04 3.20 3.17 1c4rG1 HIS 144 HD2 -0.03 -0.00 -0.11 -0.04 6.97 6.78 1c4rG1 HIS 144 HE1 -0.04 -0.00 -0.04 -0.04 7.75 7.63 1c4rG1 GLN 145 H -0.18 0.19 0.07 -0.55 8.47 8.01 1c4rG1 GLN 145 HA -0.14 -0.01 0.34 -0.75 4.36 3.80 1c4rG1 GLN 145 HB2 -0.21 0.16 0.12 -0.04 2.15 2.18 1c4rG1 GLN 145 HB3 -0.15 0.01 0.19 -0.04 2.02 2.03 1c4rG1 GLN 145 HG2 -0.41 -0.01 0.01 -0.04 2.40 1.96 1c4rG1 GLN 145 HG3 -1.31 -0.04 -0.27 -0.04 2.39 0.72 1c4rG1 GLN 145 HE21 -0.06 0.01 -0.01 -0.04 6.97 6.86 1c4rG1 GLN 145 HE22 -0.13 -0.01 -0.01 -0.04 7.69 7.50 1c4rG1 GLY 146 H -0.00 0.47 -0.05 -0.55 8.43 8.31 1c4rG1 GLY 146 HA2 0.05 0.08 0.31 -0.51 4.01 3.94 1c4rG1 GLY 146 HA3 0.03 0.06 0.37 -0.51 4.01 3.95 1c4rG1 LYS 147 H 0.02 0.50 -0.74 -0.55 8.42 7.65 1c4rG1 LYS 147 HA 0.09 0.14 0.79 -0.75 4.32 4.58 1c4rG1 LYS 147 HB2 0.06 0.16 0.09 -0.04 1.87 2.14 1c4rG1 LYS 147 HB3 0.08 -0.03 -0.16 -0.04 1.79 1.65 1c4rG1 LYS 147 HG2 0.05 -0.10 -0.01 -0.04 1.46 1.36 1c4rG1 LYS 147 HG3 0.07 0.16 0.05 -0.04 1.46 1.70 1c4rG1 LYS 147 HD2 0.03 -0.16 -0.28 -0.04 1.69 1.24 1c4rG1 LYS 147 HD3 -0.00 0.11 0.04 -0.04 1.68 1.79 1c4rG1 LYS 147 HE2 0.03 -0.05 -0.25 -0.04 2.99 2.69 1c4rG1 LYS 147 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.84 1c4rG1 ILE 148 H 0.09 0.21 0.22 -0.55 8.25 8.21 1c4rG1 ILE 148 HA 0.00 0.23 0.79 -0.75 4.18 4.45 1c4rG1 ILE 148 HB -0.01 -0.00 0.01 -0.04 1.89 1.85 1c4rG1 ILE 148 HG12 -0.11 -0.05 -0.10 -0.04 1.49 1.19 1c4rG1 ILE 148 HG13 -0.10 0.06 -0.13 -0.04 1.21 0.99 1c4rG1 ILE 148 HG23 0.05 -0.01 0.05 -0.04 0.93 0.97 1c4rG1 ILE 148 HD13 -0.48 0.02 -0.16 -0.04 0.88 0.22 1c4rG1 GLY 149 H 0.01 0.73 0.45 -0.55 8.43 9.07 1c4rG1 GLY 149 HA2 0.01 0.06 0.72 -0.51 4.01 4.28 1c4rG1 GLY 149 HA3 0.06 0.02 0.38 -0.51 4.01 3.97 1c4rG1 VAL 150 H -0.06 0.73 0.40 -0.55 8.24 8.76 1c4rG1 VAL 150 HA -0.48 0.30 1.18 -0.75 4.13 4.39 1c4rG1 VAL 150 HB -0.27 -0.01 0.06 -0.04 2.12 1.87 1c4rG1 VAL 150 HG13 -0.85 -0.01 -0.29 -0.04 0.97 -0.22 1c4rG1 VAL 150 HG23 -0.42 -0.03 -0.20 -0.04 0.95 0.25 1c4rG1 LYS 151 H -0.28 0.74 0.38 -0.55 8.42 8.71 1c4rG1 LYS 151 HA -0.09 0.34 1.18 -0.75 4.32 5.00 1c4rG1 LYS 151 HB2 0.17 -0.04 -0.06 -0.04 1.87 1.90 1c4rG1 LYS 151 HB3 0.19 -0.04 0.10 -0.04 1.79 2.00 1c4rG1 LYS 151 HG2 0.04 0.01 -0.25 -0.04 1.46 1.22 1c4rG1 LYS 151 HG3 -0.05 0.04 -0.15 -0.04 1.46 1.25 1c4rG1 LYS 151 HD2 0.15 -0.01 -0.11 -0.04 1.69 1.68 1c4rG1 LYS 151 HD3 0.11 -0.01 -0.13 -0.04 1.68 1.61 1c4rG1 LYS 151 HE2 -0.00 -0.00 -0.17 -0.04 2.99 2.77 1c4rG1 LYS 151 HE3 0.06 -0.01 -0.12 -0.04 2.99 2.87 1c4rG1 PHE 152 H -0.48 0.70 0.36 -0.55 8.34 8.37 1c4rG1 PHE 152 HA -0.75 0.19 0.81 -0.75 4.62 4.11 1c4rG1 PHE 152 HB2 -0.44 0.09 0.22 -0.04 3.15 2.98 1c4rG1 PHE 152 HB3 -0.33 -0.10 -0.07 -0.04 3.06 2.52 1c4rG1 PHE 152 HD2 -0.16 -0.06 -0.26 -0.04 7.28 6.77 1c4rG1 PHE 152 HE2 0.05 0.00 -0.17 -0.04 7.38 7.22 1c4rG1 PHE 152 HZ -0.00 0.17 -0.37 -0.04 7.32 7.07 1c4rG1 ASN 153 H -0.54 0.65 0.30 -0.55 8.53 8.39 1c4rG1 ASN 153 HA -0.23 0.19 0.68 -0.75 4.76 4.65 1c4rG1 ASN 153 HB2 -0.25 0.04 -0.20 -0.04 2.88 2.43 1c4rG1 ASN 153 HB3 -0.31 0.07 0.03 -0.04 2.79 2.55 1c4rG1 ASN 153 HD21 0.00 0.16 -0.28 -0.04 7.03 6.87 1c4rG1 ASN 153 HD22 -0.01 -0.05 -0.25 -0.04 7.74 7.39 1c4rG1 VAL 154 H -0.02 0.20 -0.00 -0.55 8.24 7.87 1c4rG1 VAL 154 HA -0.02 0.17 0.90 -0.75 4.13 4.43 1c4rG1 VAL 154 HB 0.06 0.10 -0.20 -0.04 2.12 2.04 1c4rG1 VAL 154 HG13 -0.04 0.00 -0.31 -0.04 0.97 0.58 1c4rG1 VAL 154 HG23 0.09 -0.00 -0.22 -0.04 0.95 0.78 1c4rG1 GLY 155 H -0.00 0.15 -0.30 -0.55 8.43 7.73 1c4rG1 GLY 155 HA2 0.03 0.02 0.30 -0.51 4.01 3.84 1c4rG1 GLY 155 HA3 0.03 0.23 0.96 -0.51 4.01 4.72 1c4rG1 THR 156 H -0.00 0.03 -0.15 -0.55 8.28 7.61 1c4rG1 THR 156 HA 0.00 0.25 0.90 -0.75 4.39 4.79 1c4rG1 THR 156 HB -0.01 -0.10 0.27 -0.04 4.32 4.44 1c4rG1 THR 156 HG23 -0.00 0.07 0.02 -0.04 1.22 1.27 1c4rG1 ASP 157 H -0.03 0.08 0.12 -0.55 8.40 8.02 1c4rG1 ASP 157 HA -0.04 0.18 0.74 -0.75 4.63 4.76 1c4rG1 ASP 157 HB2 -0.06 -0.03 0.05 -0.04 2.71 2.64 1c4rG1 ASP 157 HB3 -0.07 0.17 0.05 -0.04 2.70 2.81 1c4rG1 ASP 158 H -0.06 0.11 0.17 -0.55 8.40 8.07 1c4rG1 ASP 158 HA -0.18 0.17 0.64 -0.75 4.63 4.51 1c4rG1 ASP 158 HB2 -0.05 -0.06 0.16 -0.04 2.71 2.72 1c4rG1 ASP 158 HB3 -0.06 0.01 -0.08 -0.04 2.70 2.52 1c4rG1 ILE 159 H -0.57 0.78 0.38 -0.55 8.25 8.30 1c4rG1 ILE 159 HA -0.25 0.12 0.96 -0.75 4.18 4.25 1c4rG1 ILE 159 HB -1.65 -0.03 0.09 -0.04 1.89 0.25 1c4rG1 ILE 159 HG12 -0.19 -0.03 -0.11 -0.04 1.49 1.12 1c4rG1 ILE 159 HG13 -0.32 0.04 -0.56 -0.04 1.21 0.34 1c4rG1 ILE 159 HG23 -0.22 0.03 -0.11 -0.04 0.93 0.60 1c4rG1 ILE 159 HD13 -0.10 0.04 0.04 -0.04 0.88 0.83 1c4rG1 ALA 160 H -0.12 0.21 0.19 -0.55 8.40 8.13 1c4rG1 ALA 160 HA -0.07 0.38 1.20 -0.75 4.34 5.10 1c4rG1 ALA 160 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.30 1c4rG1 ILE 161 H 0.04 0.64 0.31 -0.55 8.25 8.69 1c4rG1 ILE 161 HA 0.06 0.09 0.67 -0.75 4.18 4.25 1c4rG1 ILE 161 HB 0.13 0.05 -0.20 -0.04 1.89 1.83 1c4rG1 ILE 161 HG12 0.09 0.00 -0.22 -0.04 1.49 1.32 1c4rG1 ILE 161 HG13 0.06 0.02 -0.06 -0.04 1.21 1.18 1c4rG1 ILE 161 HG23 0.25 0.01 -0.06 -0.04 0.93 1.09 1c4rG1 ILE 161 HD13 0.07 0.02 -0.35 -0.04 0.88 0.58 1c4rG1 GLU 162 H 0.07 0.24 0.14 -0.55 8.60 8.51 1c4rG1 GLU 162 HA 0.07 0.16 0.98 -0.75 4.29 4.75 1c4rG1 GLU 162 HB2 0.10 0.04 -0.17 -0.04 2.09 2.02 1c4rG1 GLU 162 HB3 0.07 -0.05 -0.19 -0.04 1.99 1.78 1c4rG1 GLU 162 HG2 0.08 -0.13 -0.50 -0.04 2.34 1.74 1c4rG1 GLU 162 HG3 0.09 0.13 -0.49 -0.04 2.34 2.03 1c4rG1 GLU 163 H 0.09 0.73 0.24 -0.55 8.60 9.12 1c4rG1 GLU 163 HA 0.13 0.10 0.81 -0.75 4.29 4.56 1c4rG1 GLU 163 HB2 0.14 -0.02 0.08 -0.04 2.09 2.25 1c4rG1 GLU 163 HB3 0.13 0.06 0.30 -0.04 1.99 2.44 1c4rG1 GLU 163 HG2 0.40 -0.02 0.07 -0.04 2.34 2.76 1c4rG1 GLU 163 HG3 0.33 0.05 0.05 -0.04 2.34 2.73 1c4rG1 SER 164 H 0.08 0.26 0.01 -0.55 8.46 8.27 1c4rG1 SER 164 HA 0.07 0.18 0.54 -0.75 4.49 4.53 1c4rG1 SER 164 HB2 0.04 0.01 -0.02 -0.04 3.95 3.94 1c4rG1 SER 164 HB3 0.04 0.02 0.06 -0.04 3.93 4.01 1c4rG1 ASN 165 H 0.07 0.05 -0.13 -0.55 8.53 7.98 1c4rG1 ASN 165 HA -0.01 0.17 0.60 -0.75 4.76 4.76 1c4rG1 ASN 165 HB2 -0.06 0.03 -0.01 -0.04 2.88 2.80 1c4rG1 ASN 165 HB3 -0.06 0.02 0.12 -0.04 2.79 2.83 1c4rG1 ASN 165 HD21 0.06 0.03 0.06 -0.04 7.03 7.14 1c4rG1 ASN 165 HD22 0.08 0.03 0.06 -0.04 7.74 7.86 1c4rG1 ALA 166 H 0.07 0.26 -0.21 -0.55 8.40 7.97 1c4rG1 ALA 166 HA -0.06 0.07 0.56 -0.75 4.34 4.15 1c4rG1 ALA 166 HB3 -0.40 0.02 -0.03 -0.04 1.41 0.96 1c4rG1 ILE 167 H 0.04 0.08 0.11 -0.55 8.25 7.93 1c4rG1 ILE 167 HA 0.09 0.23 0.43 -0.75 4.18 4.18 1c4rG1 ILE 167 HB 0.08 -0.14 0.10 -0.04 1.89 1.89 1c4rG1 ILE 167 HG12 0.05 -0.03 0.08 -0.04 1.49 1.55 1c4rG1 ILE 167 HG13 0.10 -0.02 -0.34 -0.04 1.21 0.91 1c4rG1 ILE 167 HG23 0.03 0.03 -0.00 -0.04 0.93 0.95 1c4rG1 ILE 167 HD13 0.05 0.02 -0.08 -0.04 0.88 0.83 1c4rG1 ILE 168 H 0.11 0.47 0.31 -0.55 8.25 8.60 1c4rG1 ILE 168 HA -0.08 0.18 0.83 -0.75 4.18 4.36 1c4rG1 ILE 168 HB -0.07 -0.04 0.15 -0.04 1.89 1.89 1c4rG1 ILE 168 HG12 0.18 -0.08 -0.01 -0.04 1.49 1.54 1c4rG1 ILE 168 HG13 0.12 0.08 0.08 -0.04 1.21 1.45 1c4rG1 ILE 168 HG23 -0.19 0.02 -0.15 -0.04 0.93 0.57 1c4rG1 ILE 168 HD13 0.23 -0.00 -0.33 -0.04 0.88 0.74 1c4rG1 ASN 169 H 0.12 0.10 0.06 -0.55 8.53 8.26 1c4rG1 ASN 169 HA 0.22 0.23 0.87 -0.75 4.76 5.32 1c4rG1 ASN 169 HB2 0.11 -0.09 -0.24 -0.04 2.88 2.62 1c4rG1 ASN 169 HB3 0.12 -0.01 -0.02 -0.04 2.79 2.85 1c4rG1 ASN 169 HD21 0.04 -0.09 -0.08 -0.04 7.03 6.86 1c4rG1 ASN 169 HD22 0.05 0.28 -0.51 -0.04 7.74 7.52 1c4rG1 ASP 170 H 0.21 0.24 -0.41 -0.55 8.40 7.89 1c4rG1 ASP 170 HA 0.09 0.27 0.95 -0.75 4.63 5.19 1c4rG1 ASP 170 HB2 0.11 0.02 0.16 -0.04 2.71 2.96 1c4rG1 ASP 170 HB3 0.12 0.02 -0.04 -0.04 2.70 2.75 1c4rG1 GLY 171 H 0.12 0.46 -0.08 -0.55 8.43 8.39 1c4rG1 GLY 171 HA2 0.08 -0.08 0.15 -0.51 4.01 3.65 1c4rG1 GLY 171 HA3 0.06 0.10 0.40 -0.51 4.01 4.06 1c4rG1 LYS 172 H 0.07 -0.05 -0.46 -0.55 8.42 7.43 1c4rG1 LYS 172 HA -0.05 0.21 0.82 -0.75 4.32 4.55 1c4rG1 LYS 172 HB2 -0.15 -0.03 -0.04 -0.04 1.87 1.61 1c4rG1 LYS 172 HB3 -0.16 0.03 0.08 -0.04 1.79 1.70 1c4rG1 LYS 172 HG2 0.00 0.03 -0.12 -0.04 1.46 1.34 1c4rG1 LYS 172 HG3 0.04 0.10 -0.17 -0.04 1.46 1.40 1c4rG1 LYS 172 HD2 0.07 -0.02 -0.02 -0.04 1.69 1.67 1c4rG1 LYS 172 HD3 0.01 0.00 -0.01 -0.04 1.68 1.65 1c4rG1 LYS 172 HE2 0.03 0.02 -0.02 -0.04 2.99 2.97 1c4rG1 LYS 172 HE3 0.05 0.01 -0.00 -0.04 2.99 3.01 1c4rG1 TYR 173 H -0.12 0.12 0.14 -0.55 8.29 7.88 1c4rG1 TYR 173 HA -0.45 0.24 0.62 -0.75 4.56 4.21 1c4rG1 TYR 173 HB2 -0.45 0.02 -0.00 -0.04 3.06 2.59 1c4rG1 TYR 173 HB3 -0.31 0.01 0.11 -0.04 2.98 2.75 1c4rG1 TYR 173 HD2 -0.85 0.02 -0.19 -0.04 7.15 6.10 1c4rG1 TYR 173 HE2 -0.05 -0.00 -0.11 -0.04 6.85 6.65 1c4rG1 HIS 174 H -1.10 0.68 0.51 -0.55 8.41 7.95 1c4rG1 HIS 174 HA -0.54 0.14 0.88 -0.75 4.63 4.35 1c4rG1 HIS 174 HB2 -1.32 0.01 0.06 -0.04 3.26 1.97 1c4rG1 HIS 174 HB3 -0.54 -0.08 0.12 -0.04 3.20 2.66 1c4rG1 HIS 174 HD2 -0.34 0.14 0.04 -0.04 6.97 6.77 1c4rG1 HIS 174 HE1 0.12 -0.02 -0.03 -0.04 7.75 7.78 1c4rG1 VAL 175 H -0.30 0.11 0.30 -0.55 8.24 7.80 1c4rG1 VAL 175 HA -0.20 0.33 1.24 -0.75 4.13 4.74 1c4rG1 VAL 175 HB -0.12 -0.04 0.17 -0.04 2.12 2.08 1c4rG1 VAL 175 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1c4rG1 VAL 175 HG23 -0.09 -0.00 -0.11 -0.04 0.95 0.70 1c4rG1 VAL 176 H 0.06 0.65 0.39 -0.55 8.24 8.80 1c4rG1 VAL 176 HA -0.02 0.33 1.23 -0.75 4.13 4.93 1c4rG1 VAL 176 HB 0.16 -0.03 -0.05 -0.04 2.12 2.16 1c4rG1 VAL 176 HG13 0.03 0.02 0.02 -0.04 0.97 1.00 1c4rG1 VAL 176 HG23 0.02 -0.00 -0.19 -0.04 0.95 0.73 1c4rG1 ARG 177 H 0.01 0.65 0.35 -0.55 8.46 8.92 1c4rG1 ARG 177 HA 0.07 0.27 1.23 -0.75 4.34 5.16 1c4rG1 ARG 177 HB2 -0.00 0.01 0.14 -0.04 1.90 2.01 1c4rG1 ARG 177 HB3 -0.00 0.00 -0.01 -0.04 1.80 1.75 1c4rG1 ARG 177 HG2 0.00 -0.00 -0.01 -0.04 1.67 1.61 1c4rG1 ARG 177 HG3 -0.01 -0.06 -0.29 -0.04 1.67 1.27 1c4rG1 ARG 177 HD2 -0.03 0.03 -0.05 -0.04 3.22 3.13 1c4rG1 ARG 177 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.06 1c4rG1 PHE 178 H 0.17 0.78 0.45 -0.55 8.34 9.19 1c4rG1 PHE 178 HA -0.02 0.35 1.15 -0.75 4.62 5.36 1c4rG1 PHE 178 HB2 -0.01 -0.03 -0.07 -0.04 3.15 3.00 1c4rG1 PHE 178 HB3 0.01 -0.04 0.08 -0.04 3.06 3.07 1c4rG1 PHE 178 HD2 0.00 -0.04 -0.13 -0.04 7.28 7.07 1c4rG1 PHE 178 HE2 -0.06 -0.03 -0.18 -0.04 7.38 7.07 1c4rG1 PHE 178 HZ -0.70 0.02 -0.20 -0.04 7.32 6.40 1c4rG1 THR 179 H -0.84 0.66 0.41 -0.55 8.28 7.96 1c4rG1 THR 179 HA -0.42 0.28 1.17 -0.75 4.39 4.67 1c4rG1 THR 179 HB -0.25 -0.04 0.03 -0.04 4.32 4.01 1c4rG1 THR 179 HG23 -0.21 -0.01 -0.25 -0.04 1.22 0.71 1c4rG1 ARG 180 H -0.39 0.62 0.39 -0.55 8.46 8.53 1c4rG1 ARG 180 HA -0.47 0.33 1.22 -0.75 4.34 4.66 1c4rG1 ARG 180 HB2 -0.40 -0.03 -0.09 -0.04 1.90 1.33 1c4rG1 ARG 180 HB3 -0.21 -0.18 0.11 -0.04 1.80 1.48 1c4rG1 ARG 180 HG2 -0.24 -0.00 -0.41 -0.04 1.67 0.97 1c4rG1 ARG 180 HG3 -0.62 0.12 -0.18 -0.04 1.67 0.95 1c4rG1 ARG 180 HD2 -0.41 0.15 -0.14 -0.04 3.22 2.78 1c4rG1 ARG 180 HD3 -0.97 -0.09 -0.15 -0.04 3.22 1.96 1c4rG1 SER 181 H -0.17 0.89 0.15 -0.55 8.46 8.78 1c4rG1 SER 181 HA -0.08 0.15 1.02 -0.75 4.49 4.83 1c4rG1 SER 181 HB2 -0.09 -0.03 -0.17 -0.04 3.95 3.61 1c4rG1 SER 181 HB3 -0.06 -0.02 0.09 -0.04 3.93 3.90 1c4rG1 GLY 182 H -0.04 0.52 0.26 -0.55 8.43 8.63 1c4rG1 GLY 182 HA2 0.02 0.14 0.51 -0.51 4.01 4.17 1c4rG1 GLY 182 HA3 0.02 -0.03 0.61 -0.51 4.01 4.10 1c4rG1 GLY 183 H 0.06 0.12 0.24 -0.55 8.43 8.30 1c4rG1 GLY 183 HA2 0.25 0.12 0.68 -0.51 4.01 4.55 1c4rG1 GLY 183 HA3 0.11 -0.04 0.36 -0.51 4.01 3.93 1c4rG1 ASN 184 H 0.04 0.43 -0.09 -0.55 8.53 8.36 1c4rG1 ASN 184 HA 0.02 0.26 0.97 -0.75 4.76 5.25 1c4rG1 ASN 184 HB2 -0.05 0.03 0.10 -0.04 2.88 2.92 1c4rG1 ASN 184 HB3 -0.33 0.02 0.13 -0.04 2.79 2.57 1c4rG1 ASN 184 HD21 0.20 -0.02 0.01 -0.04 7.03 7.19 1c4rG1 ASN 184 HD22 0.15 0.01 0.04 -0.04 7.74 7.90 1c4rG1 ALA 185 H -0.19 0.60 0.42 -0.55 8.40 8.69 1c4rG1 ALA 185 HA -0.26 0.24 1.18 -0.75 4.34 4.75 1c4rG1 ALA 185 HB3 0.17 -0.01 -0.12 -0.04 1.41 1.41 1c4rG1 THR 186 H -0.39 0.62 0.48 -0.55 8.28 8.44 1c4rG1 THR 186 HA -0.08 0.35 1.09 -0.75 4.39 4.99 1c4rG1 THR 186 HB -0.20 -0.03 0.06 -0.04 4.32 4.10 1c4rG1 THR 186 HG23 -0.08 -0.02 -0.20 -0.04 1.22 0.88 1c4rG1 LEU 187 H 0.02 0.58 0.41 -0.55 8.37 8.82 1c4rG1 LEU 187 HA 0.09 0.36 0.97 -0.75 4.35 5.01 1c4rG1 LEU 187 HB2 0.20 0.00 -0.16 -0.04 1.64 1.64 1c4rG1 LEU 187 HB3 0.10 -0.04 -0.03 -0.04 1.64 1.62 1c4rG1 LEU 187 HG 0.07 0.00 -0.23 -0.04 1.64 1.44 1c4rG1 LEU 187 HD13 0.14 0.04 -0.11 -0.04 0.93 0.96 1c4rG1 LEU 187 HD23 0.07 0.01 -0.23 -0.04 0.89 0.71 1c4rG1 GLN 188 H 0.04 0.51 0.29 -0.55 8.47 8.76 1c4rG1 GLN 188 HA 0.04 0.13 0.76 -0.75 4.36 4.55 1c4rG1 GLN 188 HB2 0.02 -0.04 -0.10 -0.04 2.15 1.99 1c4rG1 GLN 188 HB3 -0.01 -0.07 0.02 -0.04 2.02 1.93 1c4rG1 GLN 188 HG2 -0.05 0.01 -0.58 -0.04 2.40 1.74 1c4rG1 GLN 188 HG3 0.02 0.15 -0.21 -0.04 2.39 2.30 1c4rG1 GLN 188 HE21 0.03 -0.14 -0.06 -0.04 6.97 6.76 1c4rG1 GLN 188 HE22 0.06 0.80 -0.17 -0.04 7.69 8.34 1c4rG1 VAL 189 H -0.04 0.18 0.10 -0.55 8.24 7.94 1c4rG1 VAL 189 HA -0.22 0.26 1.03 -0.75 4.13 4.45 1c4rG1 VAL 189 HB -0.51 -0.02 0.14 -0.04 2.12 1.68 1c4rG1 VAL 189 HG13 -1.10 0.00 -0.03 -0.04 0.97 -0.20 1c4rG1 VAL 189 HG23 -0.06 -0.00 0.00 -0.04 0.95 0.85 1c4rG1 ASP 190 H -0.34 0.57 0.39 -0.55 8.40 8.47 1c4rG1 ASP 190 HA -0.21 -0.01 0.43 -0.75 4.63 4.09 1c4rG1 ASP 190 HB2 -0.99 0.00 -0.00 -0.04 2.71 1.68 1c4rG1 ASP 190 HB3 -0.20 0.03 0.23 -0.04 2.70 2.71 1c4rG1 SER 191 H -0.15 0.05 0.22 -0.55 8.46 8.02 1c4rG1 SER 191 HA 0.01 0.25 0.98 -0.75 4.49 4.97 1c4rG1 SER 191 HB2 0.10 -0.05 0.08 -0.04 3.95 4.03 1c4rG1 SER 191 HB3 0.10 -0.00 0.16 -0.04 3.93 4.15 1c4rG1 TRP 192 H -0.11 0.31 0.10 -0.55 7.97 7.72 1c4rG1 TRP 192 HA 0.02 0.02 0.46 -0.75 4.62 4.36 1c4rG1 TRP 192 HB2 0.02 -0.01 0.10 -0.04 3.23 3.29 1c4rG1 TRP 192 HB3 0.01 0.02 0.16 -0.04 3.23 3.38 1c4rG1 TRP 192 HD1 0.02 -0.04 -0.09 -0.04 7.22 7.07 1c4rG1 TRP 192 HE1 0.04 -0.00 0.00 -0.04 10.20 10.20 1c4rG1 TRP 192 HE3 0.00 -0.02 0.02 -0.04 7.59 7.54 1c4rG1 TRP 192 HZ2 0.03 -0.00 -0.00 -0.04 7.44 7.42 1c4rG1 TRP 192 HZ3 -0.04 0.10 -0.06 -0.04 7.13 7.10 1c4rG1 TRP 192 HH2 -0.13 0.21 -0.05 -0.04 7.19 7.17 1c4rG1 PRO 193 HA 0.09 0.01 0.53 -0.51 4.44 4.57 1c4rG1 PRO 193 HB2 0.08 0.01 0.10 -0.04 2.28 2.43 1c4rG1 PRO 193 HB3 0.06 0.02 0.14 -0.04 2.02 2.20 1c4rG1 PRO 193 HG2 0.04 0.01 0.11 -0.04 2.03 2.16 1c4rG1 PRO 193 HG3 0.07 0.06 0.12 -0.04 2.03 2.23 1c4rG1 PRO 193 HD2 0.14 0.06 0.23 -0.04 3.68 4.07 1c4rG1 PRO 193 HD3 0.15 0.11 0.24 -0.04 3.65 4.11 1c4rG1 VAL 194 H 0.06 0.04 0.18 -0.55 8.24 7.98 1c4rG1 VAL 194 HA 0.06 0.12 0.49 -0.75 4.13 4.05 1c4rG1 VAL 194 HB 0.04 -0.06 0.07 -0.04 2.12 2.13 1c4rG1 VAL 194 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 1c4rG1 VAL 194 HG23 0.02 0.00 0.02 -0.04 0.95 0.95 1c4rG1 ILE 195 H 0.05 0.71 0.42 -0.55 8.25 8.88 1c4rG1 ILE 195 HA 0.06 0.13 0.94 -0.75 4.18 4.56 1c4rG1 ILE 195 HB 0.07 -0.05 0.19 -0.04 1.89 2.05 1c4rG1 ILE 195 HG12 0.08 0.04 -0.04 -0.04 1.49 1.53 1c4rG1 ILE 195 HG13 0.10 0.13 -0.04 -0.04 1.21 1.35 1c4rG1 ILE 195 HG23 0.06 0.01 -0.07 -0.04 0.93 0.88 1c4rG1 ILE 195 HD13 0.11 -0.02 0.04 -0.04 0.88 0.96 1c4rG1 GLU 196 H 0.05 0.22 0.17 -0.55 8.60 8.49 1c4rG1 GLU 196 HA -0.09 0.27 1.07 -0.75 4.29 4.79 1c4rG1 GLU 196 HB2 0.17 -0.02 0.13 -0.04 2.09 2.34 1c4rG1 GLU 196 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 1c4rG1 GLU 196 HG2 0.02 0.01 -0.33 -0.04 2.34 2.01 1c4rG1 GLU 196 HG3 0.07 0.04 -0.14 -0.04 2.34 2.27 1c4rG1 ARG 197 H -0.20 0.73 0.29 -0.55 8.46 8.72 1c4rG1 ARG 197 HA -0.00 0.13 0.97 -0.75 4.34 4.68 1c4rG1 ARG 197 HB2 0.02 -0.03 -0.00 -0.04 1.90 1.85 1c4rG1 ARG 197 HB3 0.01 -0.04 0.12 -0.04 1.80 1.85 1c4rG1 ARG 197 HG2 0.03 -0.01 -0.11 -0.04 1.67 1.54 1c4rG1 ARG 197 HG3 0.01 -0.00 -0.33 -0.04 1.67 1.30 1c4rG1 ARG 197 HD2 0.03 -0.05 0.08 -0.04 3.22 3.24 1c4rG1 ARG 197 HD3 0.00 0.42 0.17 -0.04 3.22 3.77 1c4rG1 TYR 198 H 0.16 0.20 0.06 -0.55 8.29 8.15 1c4rG1 TYR 198 HA 0.04 0.20 1.02 -0.75 4.56 5.06 1c4rG1 TYR 198 HB2 0.02 -0.02 0.16 -0.04 3.06 3.17 1c4rG1 TYR 198 HB3 0.02 0.08 0.01 -0.04 2.98 3.04 1c4rG1 TYR 198 HD2 0.02 0.03 -0.06 -0.04 7.15 7.10 1c4rG1 TYR 198 HE2 0.01 -0.00 -0.07 -0.04 6.85 6.75 1c4rG1 PRO 199 HA 0.03 -0.11 0.37 -0.51 4.44 4.22 1c4rG1 PRO 199 HB2 0.04 0.07 0.05 -0.04 2.28 2.40 1c4rG1 PRO 199 HB3 0.00 -0.06 0.08 -0.04 2.02 1.99 1c4rG1 PRO 199 HG2 0.04 0.27 0.15 -0.04 2.03 2.44 1c4rG1 PRO 199 HG3 -0.01 -0.06 0.08 -0.04 2.03 2.00 1c4rG1 PRO 199 HD2 0.08 0.01 -0.03 -0.04 3.68 3.70 1c4rG1 PRO 199 HD3 0.03 0.22 0.07 -0.04 3.65 3.93 1c4rG1 ALA 200 H 0.03 0.04 0.19 -0.55 8.40 8.11 1c4rG1 ALA 200 HA 0.03 0.10 0.48 -0.75 4.34 4.20 1c4rG1 ALA 200 HB3 0.01 -0.02 0.14 -0.04 1.41 1.50 1c4rG1 GLY 231 H 0.01 -0.01 -0.08 -0.55 8.43 7.81 1c4rG1 GLY 231 HA2 0.01 0.14 0.67 -0.51 4.01 4.33 1c4rG1 GLY 231 HA3 0.01 -0.01 0.24 -0.51 4.01 3.74 1c4rG1 ARG 232 H 0.01 0.09 0.13 -0.55 8.46 8.14 1c4rG1 ARG 232 HA 0.02 0.05 0.43 -0.75 4.34 4.09 1c4rG1 ARG 232 HB2 0.01 0.01 0.16 -0.04 1.90 2.04 1c4rG1 ARG 232 HB3 0.01 -0.03 0.17 -0.04 1.80 1.91 1c4rG1 ARG 232 HG2 0.01 -0.02 0.00 -0.04 1.67 1.62 1c4rG1 ARG 232 HG3 0.01 0.03 -0.15 -0.04 1.67 1.52 1c4rG1 ARG 232 HD2 0.02 0.02 0.05 -0.04 3.22 3.27 1c4rG1 ARG 232 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1c4rG1 GLN 233 H 0.03 0.16 0.24 -0.55 8.47 8.35 1c4rG1 GLN 233 HA 0.02 0.11 0.95 -0.75 4.36 4.68 1c4rG1 GLN 233 HB2 0.05 -0.04 0.09 -0.04 2.15 2.21 1c4rG1 GLN 233 HB3 0.03 0.01 0.10 -0.04 2.02 2.13 1c4rG1 GLN 233 HG2 0.02 0.33 -0.00 -0.04 2.40 2.71 1c4rG1 GLN 233 HG3 0.03 0.05 0.07 -0.04 2.39 2.49 1c4rG1 GLN 233 HE21 -0.02 -0.09 -0.05 -0.04 6.97 6.77 1c4rG1 GLN 233 HE22 -0.00 0.16 -0.19 -0.04 7.69 7.62 1c4rG1 LEU 234 H 0.02 0.01 0.12 -0.55 8.37 7.98 1c4rG1 LEU 234 HA 0.02 0.09 0.53 -0.75 4.35 4.23 1c4rG1 LEU 234 HB2 0.03 -0.01 0.05 -0.04 1.64 1.67 1c4rG1 LEU 234 HB3 0.03 -0.02 0.15 -0.04 1.64 1.76 1c4rG1 LEU 234 HG 0.02 -0.03 -0.00 -0.04 1.64 1.58 1c4rG1 LEU 234 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1c4rG1 LEU 234 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 1c4rG1 THR 235 H 0.03 0.08 0.18 -0.55 8.28 8.02 1c4rG1 THR 235 HA 0.05 0.30 0.95 -0.75 4.39 4.93 1c4rG1 THR 235 HB 0.02 0.00 0.23 -0.04 4.32 4.53 1c4rG1 THR 235 HG23 0.03 0.00 -0.09 -0.04 1.22 1.12 1c4rG1 ILE 236 H 0.05 0.08 0.07 -0.55 8.25 7.90 1c4rG1 ILE 236 HA 0.06 0.41 1.11 -0.75 4.18 5.01 1c4rG1 ILE 236 HB 0.04 -0.04 0.08 -0.04 1.89 1.93 1c4rG1 ILE 236 HG12 0.02 0.07 -0.21 -0.04 1.49 1.32 1c4rG1 ILE 236 HG13 0.02 -0.20 -0.31 -0.04 1.21 0.69 1c4rG1 ILE 236 HG23 0.02 -0.00 -0.36 -0.04 0.93 0.55 1c4rG1 ILE 236 HD13 0.01 0.00 -0.05 -0.04 0.88 0.81 1c4rG1 PHE 237 H 0.17 0.65 0.25 -0.55 8.34 8.86 1c4rG1 PHE 237 HA 0.01 0.07 0.67 -0.75 4.62 4.62 1c4rG1 PHE 237 HB2 -0.01 0.04 -0.03 -0.04 3.15 3.11 1c4rG1 PHE 237 HB3 -0.01 -0.07 0.15 -0.04 3.06 3.09 1c4rG1 PHE 237 HD2 0.05 -0.03 -0.10 -0.04 7.28 7.16 1c4rG1 PHE 237 HE2 0.08 0.02 -0.33 -0.04 7.38 7.11 1c4rG1 PHE 237 HZ 0.07 0.15 -0.35 -0.04 7.32 7.15 1c4rG1 ASN 238 H 0.23 0.20 0.10 -0.55 8.53 8.52 1c4rG1 ASN 238 HA -0.05 0.04 0.63 -0.75 4.76 4.62 1c4rG1 ASN 238 HB2 0.06 -0.02 0.05 -0.04 2.88 2.93 1c4rG1 ASN 238 HB3 -0.01 0.03 -0.05 -0.04 2.79 2.73 1c4rG1 ASN 238 HD21 0.05 -0.03 0.02 -0.04 7.03 7.04 1c4rG1 ASN 238 HD22 0.09 -0.02 0.07 -0.04 7.74 7.84 1c4rG1 SER 239 H -0.15 0.10 0.04 -0.55 8.46 7.90 1c4rG1 SER 239 HA -0.21 0.15 0.14 -0.75 4.49 3.81 1c4rG1 SER 239 HB2 -0.07 -0.01 -0.07 -0.04 3.95 3.76 1c4rG1 SER 239 HB3 -0.05 0.02 -0.27 -0.04 3.93 3.58 1c4rG1 GLN 240 H -0.51 0.68 -0.01 -0.55 8.47 8.09 1c4rG1 GLN 240 HA -0.36 0.06 0.42 -0.75 4.36 3.73 1c4rG1 GLN 240 HB2 -1.04 0.03 0.10 -0.04 2.15 1.20 1c4rG1 GLN 240 HB3 -0.60 -0.05 -0.10 -0.04 2.02 1.22 1c4rG1 GLN 240 HG2 -1.61 -0.04 -0.24 -0.04 2.40 0.47 1c4rG1 GLN 240 HG3 -1.00 0.07 -0.25 -0.04 2.39 1.17 1c4rG1 GLN 240 HE21 -0.15 -0.09 -0.09 -0.04 6.97 6.61 1c4rG1 GLN 240 HE22 -0.49 0.22 -0.04 -0.04 7.69 7.35 1c4rG1 ALA 241 H 0.05 0.74 0.46 -0.55 8.40 9.10 1c4rG1 ALA 241 HA 0.21 0.18 0.98 -0.75 4.34 4.96 1c4rG1 ALA 241 HB3 0.06 0.01 -0.12 -0.04 1.41 1.33 1c4rG1 THR 242 H 0.25 0.35 0.32 -0.55 8.28 8.66 1c4rG1 THR 242 HA 0.11 0.35 0.99 -0.75 4.39 5.09 1c4rG1 THR 242 HB 0.03 0.01 0.01 -0.04 4.32 4.33 1c4rG1 THR 242 HG23 0.04 0.00 -0.18 -0.04 1.22 1.03 1c4rG1 ILE 243 H -0.02 0.58 0.31 -0.55 8.25 8.58 1c4rG1 ILE 243 HA -0.00 0.20 0.96 -0.75 4.18 4.58 1c4rG1 ILE 243 HB -0.07 -0.09 0.21 -0.04 1.89 1.90 1c4rG1 ILE 243 HG12 -0.01 0.06 -0.11 -0.04 1.49 1.38 1c4rG1 ILE 243 HG13 -0.32 0.03 -0.18 -0.04 1.21 0.70 1c4rG1 ILE 243 HG23 -0.14 -0.02 -0.12 -0.04 0.93 0.61 1c4rG1 ILE 243 HD13 -0.23 -0.01 -0.06 -0.04 0.88 0.54 1c4rG1 ILE 244 H -0.01 0.83 0.34 -0.55 8.25 8.85 1c4rG1 ILE 244 HA -0.01 0.30 1.24 -0.75 4.18 4.96 1c4rG1 ILE 244 HB -0.00 -0.01 0.16 -0.04 1.89 2.00 1c4rG1 ILE 244 HG12 -0.00 0.06 -0.06 -0.04 1.49 1.45 1c4rG1 ILE 244 HG13 0.01 -0.07 -0.33 -0.04 1.21 0.78 1c4rG1 ILE 244 HG23 0.00 -0.03 -0.18 -0.04 0.93 0.68 1c4rG1 ILE 244 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 1c4rG1 ILE 245 H -0.01 0.76 0.38 -0.55 8.25 8.83 1c4rG1 ILE 245 HA -0.09 0.32 1.09 -0.75 4.18 4.74 1c4rG1 ILE 245 HB 0.03 -0.04 0.23 -0.04 1.89 2.06 1c4rG1 ILE 245 HG12 -0.07 -0.00 -0.09 -0.04 1.49 1.29 1c4rG1 ILE 245 HG13 -0.05 -0.10 -0.36 -0.04 1.21 0.66 1c4rG1 ILE 245 HG23 -0.07 0.01 -0.08 -0.04 0.93 0.75 1c4rG1 ILE 245 HD13 -0.05 -0.00 -0.12 -0.04 0.88 0.67 1c4rG1 GLY 246 H -0.19 0.65 0.29 -0.55 8.43 8.64 1c4rG1 GLY 246 HA2 -0.45 0.01 0.44 -0.51 4.01 3.50 1c4rG1 GLY 246 HA3 0.11 0.30 1.06 -0.51 4.01 4.97 1c4rG1 GLY 247 H -0.04 0.11 -0.15 -0.55 8.43 7.81 1c4rG1 GLY 247 HA2 -0.01 -0.04 0.19 -0.51 4.01 3.63 1c4rG1 GLY 247 HA3 0.00 0.35 0.32 -0.51 4.01 4.17 1c4rG1 LYS 248 H 0.05 0.25 -0.63 -0.55 8.42 7.54 1c4rG1 LYS 248 HA 0.04 0.08 0.27 -0.75 4.32 3.95 1c4rG1 LYS 248 HB2 0.08 0.18 0.04 -0.04 1.87 2.13 1c4rG1 LYS 248 HB3 0.05 -0.06 -0.10 -0.04 1.79 1.64 1c4rG1 LYS 248 HG2 0.03 -0.01 -0.19 -0.04 1.46 1.24 1c4rG1 LYS 248 HG3 0.04 0.01 0.02 -0.04 1.46 1.49 1c4rG1 LYS 248 HD2 0.07 -0.03 -0.29 -0.04 1.69 1.40 1c4rG1 LYS 248 HD3 0.04 -0.05 -0.19 -0.04 1.68 1.43 1c4rG1 LYS 248 HE2 0.03 -0.08 -0.04 -0.04 2.99 2.86 1c4rG1 LYS 248 HE3 0.04 0.19 0.08 -0.04 2.99 3.25 1c4rG1 GLU 249 H 0.02 0.05 -0.30 -0.55 8.60 7.82 1c4rG1 GLU 249 HA 0.01 0.14 0.35 -0.75 4.29 4.02 1c4rG1 GLU 249 HB2 0.01 -0.02 -0.03 -0.04 2.09 2.01 1c4rG1 GLU 249 HB3 -0.00 -0.02 -0.12 -0.04 1.99 1.81 1c4rG1 GLU 249 HG2 -0.01 0.03 -0.12 -0.04 2.34 2.21 1c4rG1 GLU 249 HG3 0.00 0.03 0.01 -0.04 2.34 2.33 1c4rG1 GLN 250 H -0.00 0.09 -0.45 -0.55 8.47 7.56 1c4rG1 GLN 250 HA -0.03 0.13 0.48 -0.75 4.36 4.19 1c4rG1 GLN 250 HB2 -0.01 0.02 -0.00 -0.04 2.15 2.12 1c4rG1 GLN 250 HB3 -0.03 0.02 0.04 -0.04 2.02 2.01 1c4rG1 GLN 250 HG2 -0.02 -0.01 -0.07 -0.04 2.40 2.25 1c4rG1 GLN 250 HG3 -0.04 0.06 -0.08 -0.04 2.39 2.29 1c4rG1 GLN 250 HE21 -0.01 -0.02 -0.14 -0.04 6.97 6.76 1c4rG1 GLN 250 HE22 -0.02 0.09 -0.16 -0.04 7.69 7.55 1c4rG1 GLY 251 H 0.00 0.36 -0.62 -0.55 8.43 7.63 1c4rG1 GLY 251 HA2 0.00 0.06 0.27 -0.51 4.01 3.83 1c4rG1 GLY 251 HA3 -0.01 0.07 0.50 -0.51 4.01 4.07 1c4rG1 GLN 252 H 0.01 0.27 -0.34 -0.55 8.47 7.86 1c4rG1 GLN 252 HA 0.02 0.21 0.73 -0.75 4.36 4.56 1c4rG1 GLN 252 HB2 0.01 -0.09 -0.04 -0.04 2.15 1.99 1c4rG1 GLN 252 HB3 0.02 -0.08 -0.06 -0.04 2.02 1.86 1c4rG1 GLN 252 HG2 0.00 0.06 -0.14 -0.04 2.40 2.28 1c4rG1 GLN 252 HG3 -0.01 0.09 -0.60 -0.04 2.39 1.84 1c4rG1 GLN 252 HE21 -0.07 -0.04 -0.12 -0.04 6.97 6.69 1c4rG1 GLN 252 HE22 -0.04 0.14 -0.15 -0.04 7.69 7.60 1c4rG1 PRO 253 HA 0.07 0.12 0.36 -0.51 4.44 4.48 1c4rG1 PRO 253 HB2 0.05 -0.03 -0.10 -0.04 2.28 2.16 1c4rG1 PRO 253 HB3 0.07 -0.02 0.05 -0.04 2.02 2.09 1c4rG1 PRO 253 HG2 0.03 0.02 -0.05 -0.04 2.03 1.99 1c4rG1 PRO 253 HG3 0.04 0.05 -0.02 -0.04 2.03 2.05 1c4rG1 PRO 253 HD2 0.02 0.10 -0.00 -0.04 3.68 3.76 1c4rG1 PRO 253 HD3 0.02 0.23 -0.48 -0.04 3.65 3.38 1c4rG1 PHE 254 H 0.13 0.55 0.39 -0.55 8.34 8.85 1c4rG1 PHE 254 HA -0.04 0.09 0.64 -0.75 4.62 4.54 1c4rG1 PHE 254 HB2 -0.18 0.11 -0.03 -0.04 3.15 3.01 1c4rG1 PHE 254 HB3 -0.40 -0.04 0.13 -0.04 3.06 2.70 1c4rG1 PHE 254 HD2 -0.33 -0.01 -0.24 -0.04 7.28 6.66 1c4rG1 PHE 254 HE2 0.05 -0.03 -0.45 -0.04 7.38 6.91 1c4rG1 PHE 254 HZ 0.21 0.04 -0.15 -0.04 7.32 7.38 1c4rG1 GLN 255 H -0.79 0.21 0.14 -0.55 8.47 7.47 1c4rG1 GLN 255 HA -0.11 0.32 0.84 -0.75 4.36 4.65 1c4rG1 GLN 255 HB2 -0.18 -0.08 0.15 -0.04 2.15 1.99 1c4rG1 GLN 255 HB3 -0.11 -0.00 0.03 -0.04 2.02 1.89 1c4rG1 GLN 255 HG2 -0.01 0.04 -0.22 -0.04 2.40 2.17 1c4rG1 GLN 255 HG3 -0.04 0.07 -0.34 -0.04 2.39 2.04 1c4rG1 GLN 255 HE21 -0.01 0.00 0.00 -0.04 6.97 6.92 1c4rG1 GLN 255 HE22 -0.01 0.09 -0.06 -0.04 7.69 7.66 1c4rG1 GLY 256 H -0.03 0.58 0.38 -0.55 8.43 8.81 1c4rG1 GLY 256 HA2 0.00 -0.00 0.40 -0.51 4.01 3.90 1c4rG1 GLY 256 HA3 -0.18 0.30 0.98 -0.51 4.01 4.60 1c4rG1 GLN 257 H 0.37 0.46 0.35 -0.55 8.47 9.10 1c4rG1 GLN 257 HA 0.38 0.33 1.38 -0.75 4.36 5.70 1c4rG1 GLN 257 HB2 0.32 -0.04 0.05 -0.04 2.15 2.44 1c4rG1 GLN 257 HB3 -0.22 0.05 -0.10 -0.04 2.02 1.72 1c4rG1 GLN 257 HG2 0.02 0.06 -0.12 -0.04 2.40 2.31 1c4rG1 GLN 257 HG3 0.12 -0.11 -0.26 -0.04 2.39 2.10 1c4rG1 GLN 257 HE21 0.10 0.03 -0.07 -0.04 6.97 6.99 1c4rG1 GLN 257 HE22 0.10 -0.05 -0.09 -0.04 7.69 7.61 1c4rG1 LEU 258 H 0.33 0.61 0.42 -0.55 8.37 9.18 1c4rG1 LEU 258 HA 0.26 0.40 1.05 -0.75 4.35 5.31 1c4rG1 LEU 258 HB2 0.33 -0.04 0.08 -0.04 1.64 1.97 1c4rG1 LEU 258 HB3 0.08 -0.03 0.05 -0.04 1.64 1.70 1c4rG1 LEU 258 HG -0.05 -0.03 -0.35 -0.04 1.64 1.17 1c4rG1 LEU 258 HD13 -0.52 -0.01 -0.09 -0.04 0.93 0.26 1c4rG1 LEU 258 HD23 -0.53 0.04 -0.07 -0.04 0.89 0.28 1c4rG1 SER 259 H 0.24 0.60 0.41 -0.55 8.46 9.17 1c4rG1 SER 259 HA 0.18 0.19 0.77 -0.75 4.49 4.88 1c4rG1 SER 259 HB2 0.17 0.16 -0.15 -0.04 3.95 4.10 1c4rG1 SER 259 HB3 0.12 0.02 -0.24 -0.04 3.93 3.80 1c4rG1 GLY 260 H 0.13 0.68 0.33 -0.55 8.43 9.03 1c4rG1 GLY 260 HA2 0.11 0.09 0.42 -0.51 4.01 4.12 1c4rG1 GLY 260 HA3 0.14 0.01 0.43 -0.51 4.01 4.08 1c4rG1 LEU 261 H 0.11 -0.01 -0.15 -0.55 8.37 7.78 1c4rG1 LEU 261 HA 0.11 0.31 0.72 -0.75 4.35 4.73 1c4rG1 LEU 261 HB2 0.05 0.05 0.07 -0.04 1.64 1.76 1c4rG1 LEU 261 HB3 0.05 -0.23 0.13 -0.04 1.64 1.55 1c4rG1 LEU 261 HG 0.02 -0.11 -0.25 -0.04 1.64 1.26 1c4rG1 LEU 261 HD13 0.06 0.04 -0.06 -0.04 0.93 0.94 1c4rG1 LEU 261 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 1c4rG1 TYR 262 H 0.21 0.74 0.47 -0.55 8.29 9.17 1c4rG1 TYR 262 HA 0.04 0.25 0.87 -0.75 4.56 4.97 1c4rG1 TYR 262 HB2 0.03 0.06 -0.07 -0.04 3.06 3.05 1c4rG1 TYR 262 HB3 0.04 -0.02 0.20 -0.04 2.98 3.16 1c4rG1 TYR 262 HD2 0.02 0.01 -0.22 -0.04 7.15 6.91 1c4rG1 TYR 262 HE2 -0.03 0.05 -0.08 -0.04 6.85 6.75 1c4rG1 TYR 263 H -0.27 0.59 0.19 -0.55 8.29 8.25 1c4rG1 TYR 263 HA 0.00 0.35 1.08 -0.75 4.56 5.24 1c4rG1 TYR 263 HB2 -0.01 -0.02 -0.03 -0.04 3.06 2.96 1c4rG1 TYR 263 HB3 -0.09 -0.03 0.14 -0.04 2.98 2.96 1c4rG1 TYR 263 HD2 0.14 0.00 -0.03 -0.04 7.15 7.22 1c4rG1 TYR 263 HE2 0.29 0.01 -0.12 -0.04 6.85 6.98 1c4rG1 ASN 264 H -0.38 0.66 0.29 -0.55 8.53 8.55 1c4rG1 ASN 264 HA -0.20 0.01 0.41 -0.75 4.76 4.22 1c4rG1 ASN 264 HB2 -0.45 0.08 -0.04 -0.04 2.88 2.42 1c4rG1 ASN 264 HB3 -0.19 0.05 0.25 -0.04 2.79 2.86 1c4rG1 ASN 264 HD21 -0.17 0.00 0.07 -0.04 7.03 6.89 1c4rG1 ASN 264 HD22 -0.28 0.05 -0.01 -0.04 7.74 7.46 1c4rG1 GLY 265 H -1.10 0.08 -0.23 -0.55 8.43 6.63 1c4rG1 GLY 265 HA2 -0.13 -0.01 0.28 -0.51 4.01 3.65 1c4rG1 GLY 265 HA3 -0.12 0.19 0.59 -0.51 4.01 4.16 1c4rG1 LEU 266 H -0.36 0.58 -0.47 -0.55 8.37 7.57 1c4rG1 LEU 266 HA -0.18 0.13 0.71 -0.75 4.35 4.25 1c4rG1 LEU 266 HB2 -0.20 0.04 0.16 -0.04 1.64 1.60 1c4rG1 LEU 266 HB3 -0.35 -0.07 -0.07 -0.04 1.64 1.10 1c4rG1 LEU 266 HG -0.05 0.18 -0.01 -0.04 1.64 1.72 1c4rG1 LEU 266 HD13 -0.46 -0.01 -0.05 -0.04 0.93 0.37 1c4rG1 LEU 266 HD23 -0.14 0.00 -0.10 -0.04 0.89 0.62 1c4rG1 LYS 267 H -0.11 0.25 0.08 -0.55 8.42 8.09 1c4rG1 LYS 267 HA -0.01 0.41 0.83 -0.75 4.32 4.80 1c4rG1 LYS 267 HB2 -0.01 0.01 0.21 -0.04 1.87 2.04 1c4rG1 LYS 267 HB3 0.03 -0.10 0.16 -0.04 1.79 1.84 1c4rG1 LYS 267 HG2 0.14 0.07 -0.04 -0.04 1.46 1.60 1c4rG1 LYS 267 HG3 0.07 0.01 -0.17 -0.04 1.46 1.33 1c4rG1 LYS 267 HD2 0.05 0.02 0.01 -0.04 1.69 1.74 1c4rG1 LYS 267 HD3 0.06 -0.03 0.01 -0.04 1.68 1.67 1c4rG1 LYS 267 HE2 0.13 0.01 -0.05 -0.04 2.99 3.05 1c4rG1 LYS 267 HE3 0.18 0.02 -0.05 -0.04 2.99 3.09 1c4rG1 VAL 268 H -0.10 0.43 -0.27 -0.55 8.24 7.75 1c4rG1 VAL 268 HA -0.19 0.04 0.21 -0.75 4.13 3.44 1c4rG1 VAL 268 HB -0.07 -0.02 -0.03 -0.04 2.12 1.96 1c4rG1 VAL 268 HG13 -0.14 0.01 -0.14 -0.04 0.97 0.66 1c4rG1 VAL 268 HG23 -0.20 0.05 -0.07 -0.04 0.95 0.69 1c4rG1 LEU 269 H 0.03 0.17 -0.11 -0.55 8.37 7.91 1c4rG1 LEU 269 HA 0.02 0.10 0.40 -0.75 4.35 4.11 1c4rG1 LEU 269 HB2 0.13 0.02 0.06 -0.04 1.64 1.81 1c4rG1 LEU 269 HB3 0.30 0.05 -0.10 -0.04 1.64 1.85 1c4rG1 LEU 269 HG 0.07 -0.07 0.00 -0.04 1.64 1.60 1c4rG1 LEU 269 HD13 0.22 -0.01 -0.15 -0.04 0.93 0.95 1c4rG1 LEU 269 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.71 1c4rG1 ASN 270 H 0.05 0.17 -0.25 -0.55 8.53 7.95 1c4rG1 ASN 270 HA 0.07 0.04 0.37 -0.75 4.76 4.48 1c4rG1 ASN 270 HB2 0.01 0.13 0.15 -0.04 2.88 3.13 1c4rG1 ASN 270 HB3 0.02 0.01 -0.01 -0.04 2.79 2.78 1c4rG1 ASN 270 HD21 0.04 0.00 -0.02 -0.04 7.03 7.01 1c4rG1 ASN 270 HD22 0.03 0.03 0.01 -0.04 7.74 7.76 1c4rG1 MET 271 H -0.02 0.52 -0.09 -0.55 8.47 8.33 1c4rG1 MET 271 HA -0.00 0.02 0.29 -0.75 4.52 4.07 1c4rG1 MET 271 HB2 -0.09 0.12 0.04 -0.04 2.15 2.18 1c4rG1 MET 271 HB3 -0.04 -0.05 -0.04 -0.04 2.03 1.86 1c4rG1 MET 271 HG2 -0.06 0.00 -0.01 -0.04 2.63 2.51 1c4rG1 MET 271 HG3 -0.09 0.10 -0.04 -0.04 2.56 2.49 1c4rG1 MET 271 HE3 -0.28 0.02 -0.46 -0.04 2.10 1.34 1c4rG1 ALA 272 H 0.01 0.46 -0.32 -0.55 8.40 8.00 1c4rG1 ALA 272 HA 0.01 0.04 0.45 -0.75 4.34 4.08 1c4rG1 ALA 272 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 1c4rG1 ALA 273 H 0.12 0.44 -0.26 -0.55 8.40 8.14 1c4rG1 ALA 273 HA 0.14 0.07 0.60 -0.75 4.34 4.40 1c4rG1 ALA 273 HB3 0.07 -0.01 0.11 -0.04 1.41 1.54 1c4rG1 GLU 274 H 0.04 0.39 -0.23 -0.55 8.60 8.26 1c4rG1 GLU 274 HA 0.02 0.14 0.74 -0.75 4.29 4.44 1c4rG1 GLU 274 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 1c4rG1 GLU 274 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 1c4rG1 GLU 274 HG2 0.01 0.00 -0.02 -0.04 2.34 2.29 1c4rG1 GLU 274 HG3 0.02 0.03 -0.09 -0.04 2.34 2.26 1c4rG1 ASN 275 H 0.04 0.21 -0.73 -0.55 8.53 7.50 1c4rG1 ASN 275 HA 0.02 0.09 0.26 -0.75 4.76 4.38 1c4rG1 ASN 275 HB2 0.01 0.05 -0.13 -0.04 2.88 2.77 1c4rG1 ASN 275 HB3 0.01 -0.02 0.15 -0.04 2.79 2.88 1c4rG1 ASN 275 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 1c4rG1 ASN 275 HD22 0.01 -0.02 -0.18 -0.04 7.74 7.52 1c4rG1 ASP 276 H 0.02 0.35 -0.11 -0.55 8.40 8.11 1c4rG1 ASP 276 HA 0.02 0.01 0.36 -0.75 4.63 4.27 1c4rG1 ASP 276 HB2 0.02 0.06 0.06 -0.04 2.71 2.81 1c4rG1 ASP 276 HB3 0.04 -0.03 -0.06 -0.04 2.70 2.61 1c4rG1 ALA 277 H 0.01 0.09 0.20 -0.55 8.40 8.16 1c4rG1 ALA 277 HA -0.00 0.17 0.40 -0.75 4.34 4.16 1c4rG1 ALA 277 HB3 -0.00 -0.00 0.14 -0.04 1.41 1.50 1c4rG1 ASN 278 H 0.01 -0.02 -0.25 -0.55 8.53 7.72 1c4rG1 ASN 278 HA -0.10 0.22 0.75 -0.75 4.76 4.88 1c4rG1 ASN 278 HB2 -0.14 -0.10 0.02 -0.04 2.88 2.62 1c4rG1 ASN 278 HB3 -0.43 0.31 0.23 -0.04 2.79 2.85 1c4rG1 ASN 278 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 1c4rG1 ASN 278 HD22 0.06 -0.04 0.00 -0.04 7.74 7.72 1c4rG1 ILE 279 H -0.01 0.52 -0.38 -0.55 8.25 7.83 1c4rG1 ILE 279 HA -0.03 0.39 1.19 -0.75 4.18 4.98 1c4rG1 ILE 279 HB 0.02 0.09 -0.02 -0.04 1.89 1.94 1c4rG1 ILE 279 HG12 0.16 0.07 -0.15 -0.04 1.49 1.53 1c4rG1 ILE 279 HG13 0.16 -0.11 -0.30 -0.04 1.21 0.92 1c4rG1 ILE 279 HG23 -0.03 -0.04 -0.24 -0.04 0.93 0.58 1c4rG1 ILE 279 HD13 -0.01 -0.04 -0.24 -0.04 0.88 0.55 1c4rG1 ALA 280 H -0.04 0.49 0.34 -0.55 8.40 8.64 1c4rG1 ALA 280 HA -0.02 0.18 0.88 -0.75 4.34 4.62 1c4rG1 ALA 280 HB3 -0.03 0.00 0.01 -0.04 1.41 1.36 1c4rG1 ILE 281 H -0.02 0.23 0.18 -0.55 8.25 8.09 1c4rG1 ILE 281 HA -0.05 0.25 1.21 -0.75 4.18 4.84 1c4rG1 ILE 281 HB -0.02 0.00 0.14 -0.04 1.89 1.97 1c4rG1 ILE 281 HG12 -0.12 -0.04 -0.07 -0.04 1.49 1.22 1c4rG1 ILE 281 HG13 -0.05 -0.03 -0.17 -0.04 1.21 0.93 1c4rG1 ILE 281 HG23 -0.07 0.00 -0.10 -0.04 0.93 0.73 1c4rG1 ILE 281 HD13 -0.05 0.01 -0.06 -0.04 0.88 0.74 1c4rG1 VAL 282 H -0.02 0.71 0.41 -0.55 8.24 8.79 1c4rG1 VAL 282 HA -0.01 0.16 0.95 -0.75 4.13 4.48 1c4rG1 VAL 282 HB 0.00 0.00 -0.04 -0.04 2.12 2.04 1c4rG1 VAL 282 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.75 1c4rG1 VAL 282 HG23 -0.01 0.00 -0.21 -0.04 0.95 0.70 1c4rG1 GLY 283 H -0.00 0.12 0.19 -0.55 8.43 8.20 1c4rG1 GLY 283 HA2 0.01 0.04 0.39 -0.51 4.01 3.94 1c4rG1 GLY 283 HA3 0.02 0.15 0.68 -0.51 4.01 4.35 1c4rG1 ASN 284 H 0.02 0.68 0.22 -0.55 8.53 8.90 1c4rG1 ASN 284 HA -0.01 0.07 0.47 -0.75 4.76 4.53 1c4rG1 ASN 284 HB2 0.02 0.06 0.11 -0.04 2.88 3.03 1c4rG1 ASN 284 HB3 0.03 0.01 0.18 -0.04 2.79 2.97 1c4rG1 ASN 284 HD21 0.01 -0.10 -0.04 -0.04 7.03 6.85 1c4rG1 ASN 284 HD22 0.02 0.34 0.01 -0.04 7.74 8.06 1c4rG1 VAL 285 H -0.06 0.53 0.15 -0.55 8.24 8.31 1c4rG1 VAL 285 HA -0.32 0.32 0.98 -0.75 4.13 4.36 1c4rG1 VAL 285 HB -0.15 0.03 -0.05 -0.04 2.12 1.91 1c4rG1 VAL 285 HG13 -0.48 -0.02 -0.24 -0.04 0.97 0.19 1c4rG1 VAL 285 HG23 -0.33 -0.02 -0.30 -0.04 0.95 0.25 1c4rG1 ARG 286 H -0.09 0.50 0.31 -0.55 8.46 8.63 1c4rG1 ARG 286 HA -0.00 0.22 1.11 -0.75 4.34 4.91 1c4rG1 ARG 286 HB2 -0.04 -0.05 -0.00 -0.04 1.90 1.77 1c4rG1 ARG 286 HB3 -0.04 0.07 0.01 -0.04 1.80 1.81 1c4rG1 ARG 286 HG2 -0.02 0.05 -0.10 -0.04 1.67 1.55 1c4rG1 ARG 286 HG3 -0.03 -0.08 -0.42 -0.04 1.67 1.10 1c4rG1 ARG 286 HD2 -0.02 -0.02 -0.09 -0.04 3.22 3.05 1c4rG1 ARG 286 HD3 -0.02 0.01 -0.06 -0.04 3.22 3.11 1c4rG1 LEU 287 H -0.08 0.18 0.19 -0.55 8.37 8.11 1c4rG1 LEU 287 HA -0.79 0.13 0.70 -0.75 4.35 3.64 1c4rG1 LEU 287 HB2 -0.24 0.02 0.08 -0.04 1.64 1.45 1c4rG1 LEU 287 HB3 -0.14 -0.02 0.15 -0.04 1.64 1.59 1c4rG1 LEU 287 HG -0.22 0.05 -0.28 -0.04 1.64 1.15 1c4rG1 LEU 287 HD13 -0.56 0.02 0.05 -0.04 0.93 0.40 1c4rG1 LEU 287 HD23 -0.08 -0.00 0.00 -0.04 0.89 0.78 1c4rG1 VAL 288 H -0.31 0.55 0.34 -0.55 8.24 8.27 1c4rG1 VAL 288 HA -0.10 0.03 0.65 -0.75 4.13 3.95 1c4rG1 VAL 288 HB -0.13 -0.01 0.14 -0.04 2.12 2.08 1c4rG1 VAL 288 HG13 -0.07 0.04 -0.15 -0.04 0.97 0.75 1c4rG1 VAL 288 HG23 -0.09 -0.00 -0.15 -0.04 0.95 0.67 1c4rG1 GLY 289 H -0.07 0.10 0.13 -0.55 8.43 8.05 1c4rG1 GLY 289 HA2 -0.06 0.01 0.26 -0.51 4.01 3.70 1c4rG1 GLY 289 HA3 -0.05 0.03 0.34 -0.51 4.01 3.82 1c4rG1 GLU 290 H -0.04 0.05 0.14 -0.55 8.60 8.21 1c4rG1 GLU 290 HA -0.03 0.03 0.48 -0.75 4.29 4.02 1c4rG1 GLU 290 HB2 -0.02 0.11 0.02 -0.04 2.09 2.16 1c4rG1 GLU 290 HB3 -0.02 -0.01 0.11 -0.04 1.99 2.03 1c4rG1 GLU 290 HG2 -0.02 0.02 -0.03 -0.04 2.34 2.26 1c4rG1 GLU 290 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 1c4rG1 VAL 291 H -0.02 0.08 0.18 -0.55 8.24 7.93 1c4rG1 VAL 291 HA -0.02 0.13 0.62 -0.75 4.13 4.11 1c4rG1 VAL 291 HB -0.02 -0.06 0.15 -0.04 2.12 2.15 1c4rG1 VAL 291 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 1c4rG1 VAL 291 HG23 -0.02 0.01 0.02 -0.04 0.95 0.92 1c4rG1 PRO 292 HA -0.01 0.07 0.10 -0.51 4.44 4.10 1c4rG1 PRO 292 HB2 -0.01 0.02 0.04 -0.04 2.28 2.29 1c4rG1 PRO 292 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 1c4rG1 PRO 292 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 1c4rG1 PRO 292 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1c4rG1 PRO 292 HD2 -0.01 0.09 0.12 -0.04 3.68 3.83 1c4rG1 PRO 292 HD3 -0.02 0.23 0.24 -0.04 3.65 4.06