============================================================================= 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 1 0.900 37.793 5.566 49.374 -99.200 -91.000 TYR 6 0.840 42.687 10.630 58.256 -99.200 -91.000 PHE 8 1.000 35.661 11.767 58.345 -99.200 -91.000 TYR 17 0.840 45.554 23.923 56.936 -99.200 -91.000 TRP 19 1.040 45.281 28.458 55.001 -99.200 -91.000 TRP6 19 1.020 43.110 27.856 54.287 -99.200 -91.000 PHE 36 1.000 31.445 11.051 47.172 -99.200 -91.000 TYR 57 0.840 28.593 29.355 52.317 -99.200 -91.000 HIS 61 0.900 25.703 21.097 49.896 -99.200 -91.000 HIS 63 0.900 18.909 18.397 50.021 -99.200 -91.000 PHE 71 1.000 30.479 29.541 44.170 -99.200 -91.000 TYR 92 0.840 37.379 6.367 45.100 -99.200 -91.000 HIS 93 0.900 30.230 7.177 43.115 -99.200 -91.000 PHE 97 1.000 33.360 24.463 43.377 -99.200 -91.000 TRP 111 1.040 29.007 9.733 36.185 -99.200 -91.000 TRP6 111 1.020 27.687 9.839 38.147 -99.200 -91.000 TYR 117 0.840 29.512 29.786 32.698 -99.200 -91.000 PHE 126 1.000 36.417 30.894 50.362 -99.200 -91.000 PHE 143 1.000 31.423 11.064 54.183 -99.200 -91.000 TYR 151 0.840 44.900 20.058 44.560 -99.200 -91.000 TYR 152 0.840 40.214 25.045 49.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c4rA1 HIS 82 HA -0.14 -0.08 0.07 -0.75 4.63 3.72 1c4rA1 HIS 82 HB2 -0.11 -0.02 0.01 -0.04 3.26 3.10 1c4rA1 HIS 82 HB3 -0.00 0.03 -0.08 -0.04 3.20 3.11 1c4rA1 HIS 82 HD2 0.04 0.01 -0.07 -0.04 6.97 6.90 1c4rA1 HIS 82 HE1 0.29 0.05 -0.44 -0.04 7.75 7.60 1c4rA1 ALA 83 H -0.00 0.04 0.00 -0.55 8.40 7.89 1c4rA1 ALA 83 HA -0.01 0.15 0.61 -0.75 4.34 4.34 1c4rA1 ALA 83 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 1c4rA1 GLY 84 H 0.01 0.08 0.11 -0.55 8.43 8.09 1c4rA1 GLY 84 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 1c4rA1 GLY 84 HA3 0.05 -0.02 0.45 -0.51 4.01 3.98 1c4rA1 THR 85 H 0.05 -0.02 0.16 -0.55 8.28 7.93 1c4rA1 THR 85 HA -0.01 0.17 0.47 -0.75 4.39 4.27 1c4rA1 THR 85 HB 0.10 -0.22 -0.03 -0.04 4.32 4.13 1c4rA1 THR 85 HG23 0.08 0.08 -0.19 -0.04 1.22 1.15 1c4rA1 THR 86 H -0.10 0.30 0.27 -0.55 8.28 8.20 1c4rA1 THR 86 HA 0.08 0.21 1.09 -0.75 4.39 5.02 1c4rA1 THR 86 HB -0.09 -0.01 0.06 -0.04 4.32 4.24 1c4rA1 THR 86 HG23 -0.18 0.01 -0.10 -0.04 1.22 0.91 1c4rA1 TYR 87 H 0.20 0.58 0.42 -0.55 8.29 8.94 1c4rA1 TYR 87 HA -0.05 0.27 1.02 -0.75 4.56 5.04 1c4rA1 TYR 87 HB2 0.12 -0.06 0.01 -0.04 3.06 3.09 1c4rA1 TYR 87 HB3 -0.25 0.02 -0.07 -0.04 2.98 2.63 1c4rA1 TYR 87 HD2 -0.07 -0.05 -0.36 -0.04 7.15 6.63 1c4rA1 TYR 87 HE2 -0.03 0.05 -0.13 -0.04 6.85 6.70 1c4rA1 ILE 88 H -0.00 0.43 0.35 -0.55 8.25 8.47 1c4rA1 ILE 88 HA 0.25 0.33 1.16 -0.75 4.18 5.16 1c4rA1 ILE 88 HB 0.01 -0.05 0.10 -0.04 1.89 1.90 1c4rA1 ILE 88 HG12 0.05 0.04 -0.14 -0.04 1.49 1.40 1c4rA1 ILE 88 HG13 -0.00 -0.06 -0.25 -0.04 1.21 0.86 1c4rA1 ILE 88 HG23 0.07 -0.00 -0.17 -0.04 0.93 0.79 1c4rA1 ILE 88 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.76 1c4rA1 PHE 89 H 0.49 0.68 0.41 -0.55 8.34 9.37 1c4rA1 PHE 89 HA 0.10 0.33 1.02 -0.75 4.62 5.32 1c4rA1 PHE 89 HB2 0.25 -0.14 0.07 -0.04 3.15 3.29 1c4rA1 PHE 89 HB3 0.14 0.11 0.16 -0.04 3.06 3.43 1c4rA1 PHE 89 HD2 0.19 0.03 -0.10 -0.04 7.28 7.36 1c4rA1 PHE 89 HE2 0.05 0.02 -0.21 -0.04 7.38 7.21 1c4rA1 PHE 89 HZ -0.07 -0.04 -0.19 -0.04 7.32 6.98 1c4rA1 SER 90 H 0.09 0.56 0.25 -0.55 8.46 8.82 1c4rA1 SER 90 HA 0.06 0.13 0.98 -0.75 4.49 4.91 1c4rA1 SER 90 HB2 0.03 0.08 -0.03 -0.04 3.95 3.98 1c4rA1 SER 90 HB3 0.03 -0.09 0.12 -0.04 3.93 3.94 1c4rA1 LYS 91 H 0.02 0.11 0.15 -0.55 8.42 8.14 1c4rA1 LYS 91 HA 0.02 -0.03 0.39 -0.75 4.32 3.95 1c4rA1 LYS 91 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 1c4rA1 LYS 91 HB3 0.01 0.05 0.05 -0.04 1.79 1.85 1c4rA1 LYS 91 HG2 0.01 0.02 0.10 -0.04 1.46 1.55 1c4rA1 LYS 91 HG3 0.01 -0.04 0.15 -0.04 1.46 1.54 1c4rA1 LYS 91 HD2 0.01 0.01 0.04 -0.04 1.69 1.70 1c4rA1 LYS 91 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1c4rA1 LYS 91 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1c4rA1 LYS 91 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1c4rA1 GLY 92 H 0.03 0.09 0.15 -0.55 8.43 8.15 1c4rA1 GLY 92 HA2 0.03 -0.03 0.41 -0.51 4.01 3.91 1c4rA1 GLY 92 HA3 0.03 0.17 0.89 -0.51 4.01 4.59 1c4rA1 GLY 93 H 0.07 0.50 -0.07 -0.55 8.43 8.39 1c4rA1 GLY 93 HA2 0.16 0.08 0.40 -0.51 4.01 4.14 1c4rA1 GLY 93 HA3 0.10 0.05 0.53 -0.51 4.01 4.18 1c4rA1 GLY 94 H 0.32 0.23 0.25 -0.55 8.43 8.69 1c4rA1 GLY 94 HA2 0.08 0.13 0.75 -0.51 4.01 4.47 1c4rA1 GLY 94 HA3 0.08 0.02 0.09 -0.51 4.01 3.70 1c4rA1 GLN 95 H 0.05 0.57 0.28 -0.55 8.47 8.83 1c4rA1 GLN 95 HA 0.23 0.29 0.86 -0.75 4.36 4.99 1c4rA1 GLN 95 HB2 0.08 0.01 -0.40 -0.04 2.15 1.80 1c4rA1 GLN 95 HB3 0.04 -0.01 -0.07 -0.04 2.02 1.94 1c4rA1 GLN 95 HG2 0.02 0.03 -0.31 -0.04 2.40 2.10 1c4rA1 GLN 95 HG3 0.04 -0.01 -0.08 -0.04 2.39 2.30 1c4rA1 GLN 95 HE21 0.01 0.02 -0.12 -0.04 6.97 6.84 1c4rA1 GLN 95 HE22 0.00 0.05 -0.15 -0.04 7.69 7.55 1c4rA1 ILE 96 H 0.10 0.67 0.38 -0.55 8.25 8.86 1c4rA1 ILE 96 HA -0.06 0.26 1.06 -0.75 4.18 4.70 1c4rA1 ILE 96 HB -0.03 -0.08 0.18 -0.04 1.89 1.92 1c4rA1 ILE 96 HG12 -0.30 0.07 -0.05 -0.04 1.49 1.17 1c4rA1 ILE 96 HG13 -0.10 -0.06 -0.23 -0.04 1.21 0.78 1c4rA1 ILE 96 HG23 -0.14 -0.00 -0.18 -0.04 0.93 0.58 1c4rA1 ILE 96 HD13 -0.61 -0.01 -0.11 -0.04 0.88 0.10 1c4rA1 THR 97 H -0.03 0.79 0.33 -0.55 8.28 8.82 1c4rA1 THR 97 HA -0.02 0.27 1.34 -0.75 4.39 5.22 1c4rA1 THR 97 HB -0.03 0.01 0.14 -0.04 4.32 4.40 1c4rA1 THR 97 HG23 -0.04 -0.00 -0.27 -0.04 1.22 0.86 1c4rA1 TYR 98 H -0.00 0.68 0.39 -0.55 8.29 8.80 1c4rA1 TYR 98 HA -0.16 0.35 1.10 -0.75 4.56 5.10 1c4rA1 TYR 98 HB2 -0.22 -0.06 -0.01 -0.04 3.06 2.73 1c4rA1 TYR 98 HB3 -0.32 -0.07 0.19 -0.04 2.98 2.75 1c4rA1 TYR 98 HD2 -0.64 -0.06 -0.19 -0.04 7.15 6.22 1c4rA1 TYR 98 HE2 -1.43 -0.04 -0.14 -0.04 6.85 5.20 1c4rA1 LYS 99 H -0.59 0.71 0.28 -0.55 8.42 8.26 1c4rA1 LYS 99 HA -0.26 0.25 1.16 -0.75 4.32 4.72 1c4rA1 LYS 99 HB2 -0.21 -0.00 0.12 -0.04 1.87 1.74 1c4rA1 LYS 99 HB3 -0.12 0.10 -0.06 -0.04 1.79 1.66 1c4rA1 LYS 99 HG2 -0.05 0.06 0.01 -0.04 1.46 1.44 1c4rA1 LYS 99 HG3 -0.10 -0.08 -0.19 -0.04 1.46 1.05 1c4rA1 LYS 99 HD2 -0.06 -0.00 -0.05 -0.04 1.69 1.53 1c4rA1 LYS 99 HD3 -0.04 0.02 -0.04 -0.04 1.68 1.58 1c4rA1 LYS 99 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.84 1c4rA1 LYS 99 HE3 -0.04 -0.02 -0.09 -0.04 2.99 2.80 1c4rA1 TRP 100 H 0.15 0.38 0.10 -0.55 7.97 8.05 1c4rA1 TRP 100 HA -0.20 0.03 0.53 -0.75 4.62 4.22 1c4rA1 TRP 100 HB2 -0.06 0.05 0.10 -0.04 3.23 3.28 1c4rA1 TRP 100 HB3 -0.03 0.07 -0.20 -0.04 3.23 3.03 1c4rA1 TRP 100 HD1 0.11 0.01 0.04 -0.04 7.22 7.33 1c4rA1 TRP 100 HE1 0.10 -0.04 -0.00 -0.04 10.20 10.22 1c4rA1 TRP 100 HE3 -0.01 0.03 -0.56 -0.04 7.59 7.00 1c4rA1 TRP 100 HZ2 0.15 -0.02 -0.07 -0.04 7.44 7.46 1c4rA1 TRP 100 HZ3 0.01 -0.04 -0.43 -0.04 7.13 6.63 1c4rA1 TRP 100 HH2 0.22 -0.07 -0.15 -0.04 7.19 7.14 1c4rA1 PRO 101 HA 0.02 0.12 0.45 -0.51 4.44 4.52 1c4rA1 PRO 101 HB2 0.04 -0.07 -0.00 -0.04 2.28 2.21 1c4rA1 PRO 101 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1c4rA1 PRO 101 HG2 0.12 -0.04 0.08 -0.04 2.03 2.16 1c4rA1 PRO 101 HG3 0.09 0.04 0.08 -0.04 2.03 2.19 1c4rA1 PRO 101 HD2 0.25 0.08 0.24 -0.04 3.68 4.21 1c4rA1 PRO 101 HD3 0.04 0.15 0.19 -0.04 3.65 3.99 1c4rA1 PRO 102 HA 0.02 0.10 0.36 -0.51 4.44 4.41 1c4rA1 PRO 102 HB2 0.01 -0.02 0.05 -0.04 2.28 2.28 1c4rA1 PRO 102 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1c4rA1 PRO 102 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1c4rA1 PRO 102 HG3 0.01 0.08 0.13 -0.04 2.03 2.21 1c4rA1 PRO 102 HD2 0.01 0.06 0.12 -0.04 3.68 3.84 1c4rA1 PRO 102 HD3 0.01 0.17 0.25 -0.04 3.65 4.04 1c4rA1 ASN 103 H 0.02 0.08 -0.24 -0.55 8.53 7.83 1c4rA1 ASN 103 HA -0.01 0.24 0.94 -0.75 4.76 5.17 1c4rA1 ASN 103 HB2 0.01 -0.01 0.04 -0.04 2.88 2.88 1c4rA1 ASN 103 HB3 -0.00 0.01 0.17 -0.04 2.79 2.93 1c4rA1 ASN 103 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.93 1c4rA1 ASN 103 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 1c4rA1 ASP 104 H 0.02 0.73 -0.27 -0.55 8.40 8.34 1c4rA1 ASP 104 HA -0.02 0.21 0.96 -0.75 4.63 5.03 1c4rA1 ASP 104 HB2 0.13 0.08 0.06 -0.04 2.71 2.93 1c4rA1 ASP 104 HB3 0.11 -0.04 0.19 -0.04 2.70 2.93 1c4rA1 ARG 105 H -0.10 0.14 -0.22 -0.55 8.46 7.74 1c4rA1 ARG 105 HA -0.59 0.21 0.56 -0.75 4.34 3.77 1c4rA1 ARG 105 HB2 -0.15 -0.10 0.04 -0.04 1.90 1.64 1c4rA1 ARG 105 HB3 -0.28 -0.00 -0.30 -0.04 1.80 1.17 1c4rA1 ARG 105 HG2 -0.04 0.12 -0.07 -0.04 1.67 1.64 1c4rA1 ARG 105 HG3 -0.04 -0.02 -0.12 -0.04 1.67 1.45 1c4rA1 ARG 105 HD2 -0.04 -0.00 -0.01 -0.04 3.22 3.13 1c4rA1 ARG 105 HD3 -0.06 -0.02 -0.19 -0.04 3.22 2.91 1c4rA1 PRO 106 HA -0.24 0.09 0.57 -0.51 4.44 4.34 1c4rA1 PRO 106 HB2 -0.26 -0.01 -0.04 -0.04 2.28 1.93 1c4rA1 PRO 106 HB3 -0.26 0.06 0.08 -0.04 2.02 1.86 1c4rA1 PRO 106 HG2 -0.78 -0.08 0.02 -0.04 2.03 1.15 1c4rA1 PRO 106 HG3 -0.66 0.02 0.05 -0.04 2.03 1.41 1c4rA1 PRO 106 HD2 -1.69 0.30 0.28 -0.04 3.68 2.54 1c4rA1 PRO 106 HD3 -1.52 0.28 0.33 -0.04 3.65 2.70 1c4rA1 SER 107 H -0.16 0.27 0.23 -0.55 8.46 8.26 1c4rA1 SER 107 HA -0.17 0.38 0.95 -0.75 4.49 4.90 1c4rA1 SER 107 HB2 -0.08 0.01 0.15 -0.04 3.95 3.99 1c4rA1 SER 107 HB3 -0.05 0.00 -0.03 -0.04 3.93 3.81 1c4rA1 THR 108 H -0.03 0.50 0.26 -0.55 8.28 8.46 1c4rA1 THR 108 HA -0.04 0.19 1.07 -0.75 4.39 4.86 1c4rA1 THR 108 HB -0.03 0.03 0.12 -0.04 4.32 4.40 1c4rA1 THR 108 HG23 -0.11 0.01 -0.22 -0.04 1.22 0.85 1c4rA1 ARG 109 H -0.01 0.14 0.25 -0.55 8.46 8.28 1c4rA1 ARG 109 HA 0.01 0.33 0.85 -0.75 4.34 4.78 1c4rA1 ARG 109 HB2 -0.01 -0.00 0.12 -0.04 1.90 1.96 1c4rA1 ARG 109 HB3 -0.00 -0.01 0.14 -0.04 1.80 1.89 1c4rA1 ARG 109 HG2 0.00 0.01 -0.08 -0.04 1.67 1.57 1c4rA1 ARG 109 HG3 -0.01 -0.03 -0.02 -0.04 1.67 1.57 1c4rA1 ARG 109 HD2 -0.01 0.01 0.03 -0.04 3.22 3.20 1c4rA1 ARG 109 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.19 1c4rA1 ALA 110 H -0.02 0.03 0.15 -0.55 8.40 8.02 1c4rA1 ALA 110 HA -0.06 0.35 0.91 -0.75 4.34 4.78 1c4rA1 ALA 110 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.39 1c4rA1 ASP 111 H -0.09 0.47 0.34 -0.55 8.40 8.58 1c4rA1 ASP 111 HA -0.06 0.16 1.02 -0.75 4.63 4.99 1c4rA1 ASP 111 HB2 0.13 0.00 -0.02 -0.04 2.71 2.77 1c4rA1 ASP 111 HB3 0.23 -0.01 -0.07 -0.04 2.70 2.81 1c4rA1 ARG 112 H -0.09 0.14 0.19 -0.55 8.46 8.16 1c4rA1 ARG 112 HA 0.04 0.32 1.01 -0.75 4.34 4.95 1c4rA1 ARG 112 HB2 0.23 -0.20 0.18 -0.04 1.90 2.06 1c4rA1 ARG 112 HB3 0.14 0.08 0.03 -0.04 1.80 2.02 1c4rA1 ARG 112 HG2 -0.00 -0.08 -0.29 -0.04 1.67 1.26 1c4rA1 ARG 112 HG3 0.08 -0.02 -0.02 -0.04 1.67 1.67 1c4rA1 ARG 112 HD2 0.00 0.00 -0.04 -0.04 3.22 3.14 1c4rA1 ARG 112 HD3 -0.02 0.08 -0.01 -0.04 3.22 3.23 1c4rA1 LEU 113 H 0.23 0.74 0.32 -0.55 8.37 9.11 1c4rA1 LEU 113 HA 0.31 0.41 1.24 -0.75 4.35 5.55 1c4rA1 LEU 113 HB2 0.44 -0.03 -0.09 -0.04 1.64 1.92 1c4rA1 LEU 113 HB3 0.36 -0.03 0.08 -0.04 1.64 2.01 1c4rA1 LEU 113 HG 0.12 0.03 -0.32 -0.04 1.64 1.43 1c4rA1 LEU 113 HD13 0.12 0.02 -0.06 -0.04 0.93 0.98 1c4rA1 LEU 113 HD23 -0.05 -0.02 -0.13 -0.04 0.89 0.65 1c4rA1 ALA 114 H 0.25 0.62 0.44 -0.55 8.40 9.17 1c4rA1 ALA 114 HA 0.11 0.38 1.12 -0.75 4.34 5.20 1c4rA1 ALA 114 HB3 0.08 -0.02 0.08 -0.04 1.41 1.51 1c4rA1 ILE 115 H 0.08 0.52 0.37 -0.55 8.25 8.67 1c4rA1 ILE 115 HA 0.10 0.25 0.60 -0.75 4.18 4.38 1c4rA1 ILE 115 HB 0.04 -0.02 -0.26 -0.04 1.89 1.61 1c4rA1 ILE 115 HG12 0.08 0.21 -0.07 -0.04 1.49 1.67 1c4rA1 ILE 115 HG13 0.07 -0.01 0.03 -0.04 1.21 1.25 1c4rA1 ILE 115 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1c4rA1 ILE 115 HD13 -0.08 -0.04 -0.09 -0.04 0.88 0.63 1c4rA1 GLY 116 H 0.15 0.77 0.35 -0.55 8.43 9.14 1c4rA1 GLY 116 HA2 -0.16 0.25 1.14 -0.51 4.01 4.73 1c4rA1 GLY 116 HA3 0.11 0.00 0.40 -0.51 4.01 4.01 1c4rA1 PHE 117 H -0.54 0.63 0.46 -0.55 8.34 8.33 1c4rA1 PHE 117 HA 0.30 0.38 0.86 -0.75 4.62 5.40 1c4rA1 PHE 117 HB2 0.17 0.00 0.07 -0.04 3.15 3.35 1c4rA1 PHE 117 HB3 -0.04 -0.04 -0.31 -0.04 3.06 2.63 1c4rA1 PHE 117 HD2 0.09 0.00 -0.27 -0.04 7.28 7.06 1c4rA1 PHE 117 HE2 0.02 0.05 -0.18 -0.04 7.38 7.23 1c4rA1 PHE 117 HZ -0.08 -0.04 -0.10 -0.04 7.32 7.07 1c4rA1 SER 118 H 0.58 0.46 0.31 -0.55 8.46 9.26 1c4rA1 SER 118 HA 0.07 0.31 0.62 -0.75 4.49 4.73 1c4rA1 SER 118 HB2 0.14 0.15 -0.25 -0.04 3.95 3.95 1c4rA1 SER 118 HB3 0.11 0.01 -0.30 -0.04 3.93 3.71 1c4rA1 THR 119 H 0.21 0.41 0.26 -0.55 8.28 8.61 1c4rA1 THR 119 HA 0.01 0.14 0.72 -0.75 4.39 4.51 1c4rA1 THR 119 HB -0.13 0.13 -0.08 -0.04 4.32 4.20 1c4rA1 THR 119 HG23 0.39 -0.01 -0.25 -0.04 1.22 1.32 1c4rA1 VAL 120 H -0.01 0.17 0.23 -0.55 8.24 8.07 1c4rA1 VAL 120 HA 0.07 0.40 0.83 -0.75 4.13 4.67 1c4rA1 VAL 120 HB 0.03 0.05 0.15 -0.04 2.12 2.31 1c4rA1 VAL 120 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.73 1c4rA1 VAL 120 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 1c4rA1 GLN 121 H -0.02 -0.03 0.09 -0.55 8.47 7.97 1c4rA1 GLN 121 HA -0.01 0.06 0.44 -0.75 4.36 4.10 1c4rA1 GLN 121 HB2 -0.03 -0.03 -0.02 -0.04 2.15 2.02 1c4rA1 GLN 121 HB3 -0.01 0.11 -0.08 -0.04 2.02 2.00 1c4rA1 GLN 121 HG2 -0.05 0.03 0.09 -0.04 2.40 2.43 1c4rA1 GLN 121 HG3 -0.10 -0.09 0.14 -0.04 2.39 2.29 1c4rA1 GLN 121 HE21 -0.06 0.37 0.13 -0.04 6.97 7.37 1c4rA1 GLN 121 HE22 -0.04 -0.05 0.04 -0.04 7.69 7.59 1c4rA1 LYS 122 H 0.00 0.11 0.21 -0.55 8.42 8.19 1c4rA1 LYS 122 HA 0.01 0.09 0.64 -0.75 4.32 4.31 1c4rA1 LYS 122 HB2 -0.01 0.02 0.16 -0.04 1.87 2.00 1c4rA1 LYS 122 HB3 -0.03 -0.08 0.08 -0.04 1.79 1.72 1c4rA1 LYS 122 HG2 0.00 0.06 0.05 -0.04 1.46 1.53 1c4rA1 LYS 122 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 1c4rA1 LYS 122 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.52 1c4rA1 LYS 122 HD3 0.01 0.02 -0.09 -0.04 1.68 1.58 1c4rA1 LYS 122 HE2 0.01 0.09 -0.01 -0.04 2.99 3.04 1c4rA1 LYS 122 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1c4rA1 GLU 123 H 0.01 0.08 0.09 -0.55 8.60 8.24 1c4rA1 GLU 123 HA 0.04 0.46 0.98 -0.75 4.29 5.02 1c4rA1 GLU 123 HB2 0.02 0.02 0.07 -0.04 2.09 2.16 1c4rA1 GLU 123 HB3 0.04 0.08 0.04 -0.04 1.99 2.11 1c4rA1 GLU 123 HG2 -0.00 -0.19 -0.19 -0.04 2.34 1.91 1c4rA1 GLU 123 HG3 0.02 0.06 -0.01 -0.04 2.34 2.37 1c4rA1 ALA 124 H 0.04 0.50 0.24 -0.55 8.40 8.64 1c4rA1 ALA 124 HA 0.04 0.14 0.26 -0.75 4.34 4.03 1c4rA1 ALA 124 HB3 0.12 0.06 -0.14 -0.04 1.41 1.42 1c4rA1 VAL 125 H 0.04 0.70 0.14 -0.55 8.24 8.58 1c4rA1 VAL 125 HA 0.04 0.15 0.93 -0.75 4.13 4.49 1c4rA1 VAL 125 HB -0.00 -0.03 0.12 -0.04 2.12 2.17 1c4rA1 VAL 125 HG13 -0.02 -0.00 -0.23 -0.04 0.97 0.67 1c4rA1 VAL 125 HG23 0.03 0.01 -0.12 -0.04 0.95 0.82 1c4rA1 LEU 126 H -0.12 0.48 0.18 -0.55 8.37 8.36 1c4rA1 LEU 126 HA -0.42 0.09 0.60 -0.75 4.35 3.87 1c4rA1 LEU 126 HB2 -0.28 -0.04 0.07 -0.04 1.64 1.35 1c4rA1 LEU 126 HB3 -0.47 -0.02 -0.08 -0.04 1.64 1.03 1c4rA1 LEU 126 HG -0.37 0.01 -0.22 -0.04 1.64 1.02 1c4rA1 LEU 126 HD13 -0.74 0.01 -0.17 -0.04 0.93 -0.02 1c4rA1 LEU 126 HD23 -0.15 0.00 -0.37 -0.04 0.89 0.33 1c4rA1 VAL 127 H -0.17 0.30 0.25 -0.55 8.24 8.07 1c4rA1 VAL 127 HA -0.13 0.31 1.09 -0.75 4.13 4.65 1c4rA1 VAL 127 HB -0.14 -0.05 0.04 -0.04 2.12 1.93 1c4rA1 VAL 127 HG13 -0.13 0.01 -0.20 -0.04 0.97 0.61 1c4rA1 VAL 127 HG23 -0.15 -0.01 -0.23 -0.04 0.95 0.53 1c4rA1 ARG 128 H -0.07 0.55 0.29 -0.55 8.46 8.69 1c4rA1 ARG 128 HA -0.03 0.32 1.11 -0.75 4.34 4.99 1c4rA1 ARG 128 HB2 -0.01 -0.02 -0.09 -0.04 1.90 1.74 1c4rA1 ARG 128 HB3 -0.01 -0.07 0.09 -0.04 1.80 1.77 1c4rA1 ARG 128 HG2 0.06 -0.03 -0.39 -0.04 1.67 1.27 1c4rA1 ARG 128 HG3 0.09 0.17 0.04 -0.04 1.67 1.93 1c4rA1 ARG 128 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.06 1c4rA1 ARG 128 HD3 -0.02 -0.07 -0.11 -0.04 3.22 2.98 1c4rA1 VAL 129 H 0.05 0.63 0.35 -0.55 8.24 8.73 1c4rA1 VAL 129 HA 0.09 0.33 1.16 -0.75 4.13 4.96 1c4rA1 VAL 129 HB 0.32 -0.06 0.15 -0.04 2.12 2.49 1c4rA1 VAL 129 HG13 0.22 0.03 -0.13 -0.04 0.97 1.05 1c4rA1 VAL 129 HG23 -0.47 -0.02 -0.08 -0.04 0.95 0.34 1c4rA1 ASP 130 H 0.18 0.46 0.34 -0.55 8.40 8.83 1c4rA1 ASP 130 HA 0.30 0.23 1.17 -0.75 4.63 5.58 1c4rA1 ASP 130 HB2 0.10 -0.09 0.10 -0.04 2.71 2.78 1c4rA1 ASP 130 HB3 0.11 0.24 0.06 -0.04 2.70 3.07 1c4rA1 SER 131 H 0.27 0.48 0.21 -0.55 8.46 8.88 1c4rA1 SER 131 HA 0.02 0.09 0.60 -0.75 4.49 4.44 1c4rA1 SER 131 HB2 0.10 0.03 0.09 -0.04 3.95 4.13 1c4rA1 SER 131 HB3 0.34 -0.09 0.02 -0.04 3.93 4.17 1c4rA1 SER 132 H 0.00 0.41 0.25 -0.55 8.46 8.58 1c4rA1 SER 132 HA 0.03 0.03 0.38 -0.75 4.49 4.18 1c4rA1 SER 132 HB2 0.01 -0.03 0.15 -0.04 3.95 4.04 1c4rA1 SER 132 HB3 -0.00 0.02 0.11 -0.04 3.93 4.02 1c4rA1 SER 133 H 0.02 0.07 0.15 -0.55 8.46 8.15 1c4rA1 SER 133 HA 0.03 0.09 0.50 -0.75 4.49 4.36 1c4rA1 SER 133 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 1c4rA1 SER 133 HB3 0.01 0.01 0.02 -0.04 3.93 3.92 1c4rA1 GLY 134 H 0.02 0.17 0.12 -0.55 8.43 8.19 1c4rA1 GLY 134 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 1c4rA1 GLY 134 HA3 0.02 0.17 0.77 -0.51 4.01 4.46 1c4rA1 LEU 135 H 0.04 0.47 -0.28 -0.55 8.37 8.05 1c4rA1 LEU 135 HA 0.04 0.15 0.88 -0.75 4.35 4.67 1c4rA1 LEU 135 HB2 0.07 0.15 -0.04 -0.04 1.64 1.79 1c4rA1 LEU 135 HB3 0.08 -0.19 0.06 -0.04 1.64 1.55 1c4rA1 LEU 135 HG 0.03 0.04 -0.22 -0.04 1.64 1.45 1c4rA1 LEU 135 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 1c4rA1 LEU 135 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 1c4rA1 GLY 136 H 0.07 0.11 0.13 -0.55 8.43 8.18 1c4rA1 GLY 136 HA2 0.09 0.20 0.61 -0.51 4.01 4.40 1c4rA1 GLY 136 HA3 0.08 -0.00 0.26 -0.51 4.01 3.85 1c4rA1 ASP 137 H 0.13 -0.03 -0.14 -0.55 8.40 7.81 1c4rA1 ASP 137 HA 0.02 0.21 0.45 -0.75 4.63 4.56 1c4rA1 ASP 137 HB2 0.34 0.05 0.10 -0.04 2.71 3.16 1c4rA1 ASP 137 HB3 0.16 0.04 0.15 -0.04 2.70 3.01 1c4rA1 TYR 138 H -0.34 0.43 0.47 -0.55 8.29 8.30 1c4rA1 TYR 138 HA 0.06 0.23 0.59 -0.75 4.56 4.68 1c4rA1 TYR 138 HB2 0.02 -0.00 0.17 -0.04 3.06 3.20 1c4rA1 TYR 138 HB3 0.03 0.14 -0.18 -0.04 2.98 2.93 1c4rA1 TYR 138 HD2 -0.03 0.18 -0.18 -0.04 7.15 7.08 1c4rA1 TYR 138 HE2 -0.04 -0.00 -0.16 -0.04 6.85 6.61 1c4rA1 LEU 139 H 0.16 0.51 0.31 -0.55 8.37 8.80 1c4rA1 LEU 139 HA -0.23 0.14 0.81 -0.75 4.35 4.32 1c4rA1 LEU 139 HB2 -0.36 0.05 -0.15 -0.04 1.64 1.14 1c4rA1 LEU 139 HB3 0.04 -0.06 0.14 -0.04 1.64 1.72 1c4rA1 LEU 139 HG -0.11 -0.06 -0.18 -0.04 1.64 1.24 1c4rA1 LEU 139 HD13 -0.50 0.01 -0.12 -0.04 0.93 0.29 1c4rA1 LEU 139 HD23 0.22 -0.00 -0.15 -0.04 0.89 0.93 1c4rA1 GLU 140 H -0.09 0.64 0.32 -0.55 8.60 8.92 1c4rA1 GLU 140 HA -0.05 0.25 1.18 -0.75 4.29 4.92 1c4rA1 GLU 140 HB2 0.18 -0.02 -0.11 -0.04 2.09 2.10 1c4rA1 GLU 140 HB3 0.10 -0.02 0.13 -0.04 1.99 2.16 1c4rA1 GLU 140 HG2 0.02 0.04 -0.28 -0.04 2.34 2.08 1c4rA1 GLU 140 HG3 0.01 -0.01 0.00 -0.04 2.34 2.31 1c4rA1 LEU 141 H -0.16 0.73 0.39 -0.55 8.37 8.78 1c4rA1 LEU 141 HA -0.34 0.22 0.86 -0.75 4.35 4.34 1c4rA1 LEU 141 HB2 -0.20 0.00 0.08 -0.04 1.64 1.48 1c4rA1 LEU 141 HB3 -0.18 -0.25 0.28 -0.04 1.64 1.44 1c4rA1 LEU 141 HG -0.23 -0.02 -0.13 -0.04 1.64 1.22 1c4rA1 LEU 141 HD13 -0.16 0.05 -0.08 -0.04 0.93 0.71 1c4rA1 LEU 141 HD23 -0.13 -0.01 -0.10 -0.04 0.89 0.60 1c4rA1 HIS 142 H -0.33 0.88 0.45 -0.55 8.41 8.87 1c4rA1 HIS 142 HA -0.10 -0.03 0.75 -0.75 4.63 4.49 1c4rA1 HIS 142 HB2 -0.03 0.11 0.07 -0.04 3.26 3.38 1c4rA1 HIS 142 HB3 -0.05 -0.03 -0.17 -0.04 3.20 2.91 1c4rA1 HIS 142 HD2 -0.01 -0.07 -0.29 -0.04 6.97 6.56 1c4rA1 HIS 142 HE1 -0.03 -0.02 -0.16 -0.04 7.75 7.51 1c4rA1 ILE 143 H 0.09 0.80 0.29 -0.55 8.25 8.88 1c4rA1 ILE 143 HA 0.08 0.32 0.89 -0.75 4.18 4.71 1c4rA1 ILE 143 HB 0.06 -0.06 -0.14 -0.04 1.89 1.70 1c4rA1 ILE 143 HG12 -0.07 0.01 -0.35 -0.04 1.49 1.04 1c4rA1 ILE 143 HG13 -0.11 -0.11 -0.48 -0.04 1.21 0.47 1c4rA1 ILE 143 HG23 0.06 0.10 -0.49 -0.04 0.93 0.55 1c4rA1 ILE 143 HD13 -0.00 0.00 -0.29 -0.04 0.88 0.55 1c4rA1 HIS 144 H 0.13 0.80 0.18 -0.55 8.41 8.97 1c4rA1 HIS 144 HA -0.05 0.09 0.93 -0.75 4.63 4.85 1c4rA1 HIS 144 HB2 -0.19 -0.01 -0.14 -0.04 3.26 2.88 1c4rA1 HIS 144 HB3 -0.04 0.03 0.04 -0.04 3.20 3.19 1c4rA1 HIS 144 HD2 -0.03 0.00 -0.11 -0.04 6.97 6.80 1c4rA1 HIS 144 HE1 -0.04 -0.00 -0.03 -0.04 7.75 7.63 1c4rA1 GLN 145 H -0.20 0.14 0.04 -0.55 8.47 7.90 1c4rA1 GLN 145 HA -0.13 -0.03 0.34 -0.75 4.36 3.79 1c4rA1 GLN 145 HB2 -0.19 0.14 0.05 -0.04 2.15 2.11 1c4rA1 GLN 145 HB3 -0.14 0.02 0.17 -0.04 2.02 2.03 1c4rA1 GLN 145 HG2 -0.37 -0.01 0.03 -0.04 2.40 2.01 1c4rA1 GLN 145 HG3 -1.22 -0.07 -0.19 -0.04 2.39 0.87 1c4rA1 GLN 145 HE21 -0.06 0.01 -0.01 -0.04 6.97 6.86 1c4rA1 GLN 145 HE22 -0.15 -0.01 -0.01 -0.04 7.69 7.48 1c4rA1 GLY 146 H -0.01 0.45 -0.07 -0.55 8.43 8.26 1c4rA1 GLY 146 HA2 0.05 0.09 0.28 -0.51 4.01 3.92 1c4rA1 GLY 146 HA3 0.03 0.02 0.33 -0.51 4.01 3.88 1c4rA1 LYS 147 H 0.03 0.65 -0.69 -0.55 8.42 7.86 1c4rA1 LYS 147 HA 0.09 0.08 0.91 -0.75 4.32 4.64 1c4rA1 LYS 147 HB2 0.07 0.04 0.08 -0.04 1.87 2.02 1c4rA1 LYS 147 HB3 0.09 -0.00 -0.08 -0.04 1.79 1.75 1c4rA1 LYS 147 HG2 0.06 0.24 0.02 -0.04 1.46 1.74 1c4rA1 LYS 147 HG3 0.03 0.11 -0.07 -0.04 1.46 1.49 1c4rA1 LYS 147 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 1c4rA1 LYS 147 HD3 0.05 -0.13 0.04 -0.04 1.68 1.60 1c4rA1 LYS 147 HE2 0.02 0.20 0.01 -0.04 2.99 3.19 1c4rA1 LYS 147 HE3 0.00 -0.01 0.06 -0.04 2.99 2.99 1c4rA1 ILE 148 H 0.09 0.15 0.11 -0.55 8.25 8.05 1c4rA1 ILE 148 HA 0.02 0.23 0.70 -0.75 4.18 4.37 1c4rA1 ILE 148 HB 0.00 -0.00 -0.01 -0.04 1.89 1.84 1c4rA1 ILE 148 HG12 -0.07 -0.05 -0.12 -0.04 1.49 1.20 1c4rA1 ILE 148 HG13 -0.07 0.06 -0.16 -0.04 1.21 0.99 1c4rA1 ILE 148 HG23 0.05 -0.01 -0.00 -0.04 0.93 0.93 1c4rA1 ILE 148 HD13 -0.41 0.02 -0.16 -0.04 0.88 0.29 1c4rA1 GLY 149 H 0.04 0.77 0.46 -0.55 8.43 9.15 1c4rA1 GLY 149 HA2 0.03 0.05 0.76 -0.51 4.01 4.34 1c4rA1 GLY 149 HA3 0.09 0.03 0.33 -0.51 4.01 3.95 1c4rA1 VAL 150 H -0.04 0.73 0.41 -0.55 8.24 8.78 1c4rA1 VAL 150 HA -0.45 0.35 1.17 -0.75 4.13 4.43 1c4rA1 VAL 150 HB -0.17 -0.01 0.08 -0.04 2.12 1.98 1c4rA1 VAL 150 HG13 -0.92 -0.01 -0.25 -0.04 0.97 -0.25 1c4rA1 VAL 150 HG23 -0.39 -0.03 -0.17 -0.04 0.95 0.32 1c4rA1 LYS 151 H -0.27 0.58 0.36 -0.55 8.42 8.54 1c4rA1 LYS 151 HA -0.08 0.37 1.11 -0.75 4.32 4.97 1c4rA1 LYS 151 HB2 0.12 -0.04 -0.09 -0.04 1.87 1.83 1c4rA1 LYS 151 HB3 0.15 -0.04 0.08 -0.04 1.79 1.94 1c4rA1 LYS 151 HG2 0.05 0.00 -0.26 -0.04 1.46 1.22 1c4rA1 LYS 151 HG3 -0.05 0.06 -0.18 -0.04 1.46 1.25 1c4rA1 LYS 151 HD2 0.16 -0.02 -0.11 -0.04 1.69 1.68 1c4rA1 LYS 151 HD3 0.12 -0.01 -0.13 -0.04 1.68 1.61 1c4rA1 LYS 151 HE2 0.00 0.01 -0.18 -0.04 2.99 2.78 1c4rA1 LYS 151 HE3 0.07 -0.02 -0.13 -0.04 2.99 2.87 1c4rA1 PHE 152 H -0.44 0.70 0.38 -0.55 8.34 8.42 1c4rA1 PHE 152 HA -0.80 0.19 0.85 -0.75 4.62 4.10 1c4rA1 PHE 152 HB2 -0.43 0.10 0.22 -0.04 3.15 2.99 1c4rA1 PHE 152 HB3 -0.33 -0.10 -0.11 -0.04 3.06 2.48 1c4rA1 PHE 152 HD2 -0.13 -0.06 -0.26 -0.04 7.28 6.79 1c4rA1 PHE 152 HE2 0.04 0.01 -0.15 -0.04 7.38 7.24 1c4rA1 PHE 152 HZ -0.02 0.14 -0.36 -0.04 7.32 7.03 1c4rA1 ASN 153 H -0.49 0.67 0.32 -0.55 8.53 8.49 1c4rA1 ASN 153 HA -0.22 0.19 0.71 -0.75 4.76 4.68 1c4rA1 ASN 153 HB2 -0.25 0.04 -0.24 -0.04 2.88 2.39 1c4rA1 ASN 153 HB3 -0.26 0.06 0.05 -0.04 2.79 2.59 1c4rA1 ASN 153 HD21 0.00 0.18 -0.30 -0.04 7.03 6.86 1c4rA1 ASN 153 HD22 -0.01 -0.06 -0.31 -0.04 7.74 7.33 1c4rA1 VAL 154 H -0.01 0.19 0.02 -0.55 8.24 7.88 1c4rA1 VAL 154 HA -0.02 0.20 0.99 -0.75 4.13 4.55 1c4rA1 VAL 154 HB 0.06 0.13 -0.04 -0.04 2.12 2.22 1c4rA1 VAL 154 HG13 -0.02 -0.01 -0.33 -0.04 0.97 0.57 1c4rA1 VAL 154 HG23 0.10 -0.00 -0.19 -0.04 0.95 0.82 1c4rA1 GLY 155 H -0.00 0.16 -0.28 -0.55 8.43 7.77 1c4rA1 GLY 155 HA2 0.03 0.01 0.31 -0.51 4.01 3.85 1c4rA1 GLY 155 HA3 0.02 0.24 1.01 -0.51 4.01 4.77 1c4rA1 THR 156 H -0.00 0.01 -0.18 -0.55 8.28 7.55 1c4rA1 THR 156 HA -0.00 0.22 0.82 -0.75 4.39 4.68 1c4rA1 THR 156 HB -0.01 -0.03 0.27 -0.04 4.32 4.50 1c4rA1 THR 156 HG23 -0.01 0.08 0.08 -0.04 1.22 1.33 1c4rA1 ASP 157 H -0.04 0.12 0.13 -0.55 8.40 8.06 1c4rA1 ASP 157 HA -0.03 0.21 0.75 -0.75 4.63 4.80 1c4rA1 ASP 157 HB2 -0.07 0.03 -0.04 -0.04 2.71 2.59 1c4rA1 ASP 157 HB3 -0.05 0.02 0.11 -0.04 2.70 2.74 1c4rA1 ASP 158 H -0.06 0.12 0.15 -0.55 8.40 8.06 1c4rA1 ASP 158 HA -0.18 0.20 0.68 -0.75 4.63 4.58 1c4rA1 ASP 158 HB2 -0.04 -0.05 0.15 -0.04 2.71 2.73 1c4rA1 ASP 158 HB3 -0.05 0.02 -0.08 -0.04 2.70 2.56 1c4rA1 ILE 159 H -0.57 0.80 0.41 -0.55 8.25 8.34 1c4rA1 ILE 159 HA -0.26 0.12 0.98 -0.75 4.18 4.27 1c4rA1 ILE 159 HB -1.77 -0.04 0.10 -0.04 1.89 0.15 1c4rA1 ILE 159 HG12 -0.22 -0.02 -0.11 -0.04 1.49 1.10 1c4rA1 ILE 159 HG13 -0.36 0.03 -0.30 -0.04 1.21 0.54 1c4rA1 ILE 159 HG23 -0.24 0.02 -0.13 -0.04 0.93 0.55 1c4rA1 ILE 159 HD13 -0.14 0.04 0.04 -0.04 0.88 0.79 1c4rA1 ALA 160 H -0.12 0.20 0.19 -0.55 8.40 8.13 1c4rA1 ALA 160 HA -0.05 0.34 1.15 -0.75 4.34 5.03 1c4rA1 ALA 160 HB3 -0.00 -0.01 -0.04 -0.04 1.41 1.32 1c4rA1 ILE 161 H 0.05 0.72 0.33 -0.55 8.25 8.81 1c4rA1 ILE 161 HA 0.07 0.12 0.74 -0.75 4.18 4.35 1c4rA1 ILE 161 HB 0.14 0.03 -0.19 -0.04 1.89 1.83 1c4rA1 ILE 161 HG12 0.10 -0.00 -0.22 -0.04 1.49 1.33 1c4rA1 ILE 161 HG13 0.07 0.02 -0.05 -0.04 1.21 1.21 1c4rA1 ILE 161 HG23 0.26 0.01 -0.05 -0.04 0.93 1.11 1c4rA1 ILE 161 HD13 0.08 0.02 -0.32 -0.04 0.88 0.62 1c4rA1 GLU 162 H 0.08 0.27 0.16 -0.55 8.60 8.56 1c4rA1 GLU 162 HA 0.08 0.14 0.88 -0.75 4.29 4.63 1c4rA1 GLU 162 HB2 0.10 0.05 -0.11 -0.04 2.09 2.09 1c4rA1 GLU 162 HB3 0.08 -0.06 -0.21 -0.04 1.99 1.77 1c4rA1 GLU 162 HG2 0.08 -0.16 -0.36 -0.04 2.34 1.86 1c4rA1 GLU 162 HG3 0.10 0.10 -0.48 -0.04 2.34 2.01 1c4rA1 GLU 163 H 0.10 0.62 0.15 -0.55 8.60 8.92 1c4rA1 GLU 163 HA 0.13 0.11 0.77 -0.75 4.29 4.55 1c4rA1 GLU 163 HB2 0.13 0.01 0.04 -0.04 2.09 2.23 1c4rA1 GLU 163 HB3 0.13 0.07 0.21 -0.04 1.99 2.36 1c4rA1 GLU 163 HG2 0.38 -0.03 0.06 -0.04 2.34 2.71 1c4rA1 GLU 163 HG3 0.38 -0.04 0.04 -0.04 2.34 2.68 1c4rA1 SER 164 H 0.09 0.28 -0.16 -0.55 8.46 8.12 1c4rA1 SER 164 HA 0.08 0.21 0.53 -0.75 4.49 4.55 1c4rA1 SER 164 HB2 0.05 0.05 0.09 -0.04 3.95 4.09 1c4rA1 SER 164 HB3 0.07 -0.02 -0.04 -0.04 3.93 3.89 1c4rA1 ASN 165 H 0.09 -0.04 -0.31 -0.55 8.53 7.72 1c4rA1 ASN 165 HA 0.00 0.07 0.47 -0.75 4.76 4.54 1c4rA1 ASN 165 HB2 0.01 -0.12 0.16 -0.04 2.88 2.88 1c4rA1 ASN 165 HB3 -0.08 0.02 0.04 -0.04 2.79 2.73 1c4rA1 ASN 165 HD21 0.05 0.03 0.05 -0.04 7.03 7.12 1c4rA1 ASN 165 HD22 0.09 0.00 0.07 -0.04 7.74 7.85 1c4rA1 ALA 166 H 0.02 -0.03 -0.03 -0.55 8.40 7.82 1c4rA1 ALA 166 HA -0.09 0.15 0.58 -0.75 4.34 4.22 1c4rA1 ALA 166 HB3 -0.29 -0.03 0.15 -0.04 1.41 1.20 1c4rA1 ILE 167 H 0.08 0.21 0.24 -0.55 8.25 8.23 1c4rA1 ILE 167 HA 0.10 0.31 0.71 -0.75 4.18 4.55 1c4rA1 ILE 167 HB 0.05 -0.03 0.01 -0.04 1.89 1.88 1c4rA1 ILE 167 HG12 0.05 0.08 0.05 -0.04 1.49 1.64 1c4rA1 ILE 167 HG13 0.03 0.11 -0.07 -0.04 1.21 1.24 1c4rA1 ILE 167 HG23 0.09 -0.11 -0.13 -0.04 0.93 0.73 1c4rA1 ILE 167 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 1c4rA1 ILE 168 H 0.12 0.49 0.29 -0.55 8.25 8.60 1c4rA1 ILE 168 HA -0.05 0.16 0.88 -0.75 4.18 4.42 1c4rA1 ILE 168 HB 0.09 -0.02 0.11 -0.04 1.89 2.04 1c4rA1 ILE 168 HG12 0.14 -0.11 -0.04 -0.04 1.49 1.44 1c4rA1 ILE 168 HG13 0.12 0.10 0.04 -0.04 1.21 1.44 1c4rA1 ILE 168 HG23 -0.23 -0.00 -0.19 -0.04 0.93 0.47 1c4rA1 ILE 168 HD13 0.17 -0.02 -0.38 -0.04 0.88 0.62 1c4rA1 ASN 169 H 0.13 0.11 0.09 -0.55 8.53 8.31 1c4rA1 ASN 169 HA 0.22 0.22 0.67 -0.75 4.76 5.11 1c4rA1 ASN 169 HB2 0.09 -0.06 -0.31 -0.04 2.88 2.56 1c4rA1 ASN 169 HB3 0.11 0.01 -0.03 -0.04 2.79 2.84 1c4rA1 ASN 169 HD21 0.03 -0.06 -0.07 -0.04 7.03 6.89 1c4rA1 ASN 169 HD22 0.04 0.20 -0.38 -0.04 7.74 7.55 1c4rA1 ASP 170 H 0.22 0.20 -0.40 -0.55 8.40 7.87 1c4rA1 ASP 170 HA 0.09 0.22 0.73 -0.75 4.63 4.92 1c4rA1 ASP 170 HB2 0.10 0.03 0.15 -0.04 2.71 2.96 1c4rA1 ASP 170 HB3 0.13 0.00 -0.04 -0.04 2.70 2.75 1c4rA1 GLY 171 H 0.12 0.51 -0.17 -0.55 8.43 8.35 1c4rA1 GLY 171 HA2 0.08 -0.07 0.13 -0.51 4.01 3.64 1c4rA1 GLY 171 HA3 0.06 0.11 0.46 -0.51 4.01 4.13 1c4rA1 LYS 172 H 0.07 -0.05 -0.50 -0.55 8.42 7.38 1c4rA1 LYS 172 HA -0.04 0.17 0.71 -0.75 4.32 4.40 1c4rA1 LYS 172 HB2 -0.11 -0.03 -0.02 -0.04 1.87 1.67 1c4rA1 LYS 172 HB3 -0.15 0.02 0.09 -0.04 1.79 1.72 1c4rA1 LYS 172 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.39 1c4rA1 LYS 172 HG3 0.03 0.07 -0.20 -0.04 1.46 1.31 1c4rA1 LYS 172 HD2 0.10 -0.06 -0.02 -0.04 1.69 1.67 1c4rA1 LYS 172 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.68 1c4rA1 LYS 172 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1c4rA1 LYS 172 HE3 0.05 0.13 0.03 -0.04 2.99 3.15 1c4rA1 TYR 173 H -0.12 0.09 0.17 -0.55 8.29 7.89 1c4rA1 TYR 173 HA -0.40 0.25 0.65 -0.75 4.56 4.30 1c4rA1 TYR 173 HB2 -0.41 0.01 0.08 -0.04 3.06 2.70 1c4rA1 TYR 173 HB3 -0.30 -0.06 0.15 -0.04 2.98 2.72 1c4rA1 TYR 173 HD2 -0.87 -0.05 -0.15 -0.04 7.15 6.04 1c4rA1 TYR 173 HE2 -0.05 -0.07 -0.12 -0.04 6.85 6.58 1c4rA1 HIS 174 H -1.02 0.71 0.52 -0.55 8.41 8.08 1c4rA1 HIS 174 HA -0.50 0.11 0.91 -0.75 4.63 4.39 1c4rA1 HIS 174 HB2 -1.44 0.04 0.08 -0.04 3.26 1.90 1c4rA1 HIS 174 HB3 -0.53 -0.08 0.10 -0.04 3.20 2.64 1c4rA1 HIS 174 HD2 -0.27 0.19 0.07 -0.04 6.97 6.91 1c4rA1 HIS 174 HE1 0.14 -0.03 -0.01 -0.04 7.75 7.81 1c4rA1 VAL 175 H -0.29 0.12 0.30 -0.55 8.24 7.83 1c4rA1 VAL 175 HA -0.20 0.31 1.16 -0.75 4.13 4.65 1c4rA1 VAL 175 HB -0.12 -0.05 0.15 -0.04 2.12 2.06 1c4rA1 VAL 175 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.75 1c4rA1 VAL 175 HG23 -0.13 0.00 -0.12 -0.04 0.95 0.65 1c4rA1 VAL 176 H 0.06 0.60 0.36 -0.55 8.24 8.71 1c4rA1 VAL 176 HA -0.02 0.32 1.18 -0.75 4.13 4.86 1c4rA1 VAL 176 HB 0.18 -0.04 -0.08 -0.04 2.12 2.14 1c4rA1 VAL 176 HG13 0.06 0.03 0.03 -0.04 0.97 1.05 1c4rA1 VAL 176 HG23 0.02 -0.00 -0.18 -0.04 0.95 0.75 1c4rA1 ARG 177 H 0.02 0.69 0.38 -0.55 8.46 9.00 1c4rA1 ARG 177 HA 0.08 0.26 1.22 -0.75 4.34 5.14 1c4rA1 ARG 177 HB2 0.00 -0.00 0.13 -0.04 1.90 1.99 1c4rA1 ARG 177 HB3 0.01 0.01 -0.01 -0.04 1.80 1.77 1c4rA1 ARG 177 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.59 1c4rA1 ARG 177 HG3 -0.01 -0.05 -0.30 -0.04 1.67 1.27 1c4rA1 ARG 177 HD2 -0.02 0.02 -0.07 -0.04 3.22 3.11 1c4rA1 ARG 177 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.06 1c4rA1 PHE 178 H 0.19 0.81 0.45 -0.55 8.34 9.23 1c4rA1 PHE 178 HA -0.01 0.37 1.16 -0.75 4.62 5.38 1c4rA1 PHE 178 HB2 -0.01 -0.04 -0.03 -0.04 3.15 3.02 1c4rA1 PHE 178 HB3 0.01 -0.03 0.11 -0.04 3.06 3.11 1c4rA1 PHE 178 HD2 -0.00 -0.06 -0.15 -0.04 7.28 7.03 1c4rA1 PHE 178 HE2 -0.07 -0.04 -0.19 -0.04 7.38 7.05 1c4rA1 PHE 178 HZ -0.71 0.01 -0.19 -0.04 7.32 6.38 1c4rA1 THR 179 H -0.81 0.65 0.43 -0.55 8.28 8.00 1c4rA1 THR 179 HA -0.36 0.30 1.08 -0.75 4.39 4.66 1c4rA1 THR 179 HB -0.25 -0.04 0.03 -0.04 4.32 4.02 1c4rA1 THR 179 HG23 -0.21 -0.01 -0.23 -0.04 1.22 0.73 1c4rA1 ARG 180 H -0.33 0.56 0.37 -0.55 8.46 8.50 1c4rA1 ARG 180 HA -0.44 0.31 1.04 -0.75 4.34 4.49 1c4rA1 ARG 180 HB2 -0.51 -0.01 -0.12 -0.04 1.90 1.22 1c4rA1 ARG 180 HB3 -0.22 -0.19 0.07 -0.04 1.80 1.42 1c4rA1 ARG 180 HG2 -0.23 0.00 -0.42 -0.04 1.67 0.99 1c4rA1 ARG 180 HG3 -0.51 0.10 -0.21 -0.04 1.67 1.01 1c4rA1 ARG 180 HD2 -0.40 0.18 -0.14 -0.04 3.22 2.82 1c4rA1 ARG 180 HD3 -1.02 -0.11 -0.16 -0.04 3.22 1.90 1c4rA1 SER 181 H -0.18 0.91 0.18 -0.55 8.46 8.83 1c4rA1 SER 181 HA -0.07 0.13 0.92 -0.75 4.49 4.72 1c4rA1 SER 181 HB2 -0.09 -0.04 -0.08 -0.04 3.95 3.70 1c4rA1 SER 181 HB3 -0.06 -0.03 0.14 -0.04 3.93 3.94 1c4rA1 GLY 182 H -0.03 0.71 0.30 -0.55 8.43 8.86 1c4rA1 GLY 182 HA2 0.01 0.18 0.53 -0.51 4.01 4.23 1c4rA1 GLY 182 HA3 0.02 -0.08 0.52 -0.51 4.01 3.95 1c4rA1 GLY 183 H 0.05 0.07 0.27 -0.55 8.43 8.28 1c4rA1 GLY 183 HA2 0.25 0.14 0.74 -0.51 4.01 4.62 1c4rA1 GLY 183 HA3 0.10 -0.05 0.36 -0.51 4.01 3.90 1c4rA1 ASN 184 H 0.01 0.60 0.11 -0.55 8.53 8.71 1c4rA1 ASN 184 HA -0.07 0.22 0.98 -0.75 4.76 5.13 1c4rA1 ASN 184 HB2 -0.12 -0.01 0.12 -0.04 2.88 2.83 1c4rA1 ASN 184 HB3 -0.58 0.03 0.10 -0.04 2.79 2.30 1c4rA1 ASN 184 HD21 0.18 -0.03 0.02 -0.04 7.03 7.16 1c4rA1 ASN 184 HD22 0.08 0.01 0.05 -0.04 7.74 7.85 1c4rA1 ALA 185 H -0.22 0.64 0.39 -0.55 8.40 8.66 1c4rA1 ALA 185 HA -0.29 0.23 1.08 -0.75 4.34 4.61 1c4rA1 ALA 185 HB3 0.15 -0.01 -0.06 -0.04 1.41 1.45 1c4rA1 THR 186 H -0.41 0.57 0.42 -0.55 8.28 8.31 1c4rA1 THR 186 HA -0.07 0.34 1.02 -0.75 4.39 4.92 1c4rA1 THR 186 HB -0.20 -0.06 -0.00 -0.04 4.32 4.01 1c4rA1 THR 186 HG23 -0.08 -0.02 -0.23 -0.04 1.22 0.85 1c4rA1 LEU 187 H 0.02 0.63 0.38 -0.55 8.37 8.85 1c4rA1 LEU 187 HA 0.09 0.35 1.03 -0.75 4.35 5.07 1c4rA1 LEU 187 HB2 0.19 -0.01 -0.19 -0.04 1.64 1.59 1c4rA1 LEU 187 HB3 0.10 -0.04 -0.01 -0.04 1.64 1.64 1c4rA1 LEU 187 HG 0.08 -0.01 -0.20 -0.04 1.64 1.46 1c4rA1 LEU 187 HD13 0.16 0.04 -0.10 -0.04 0.93 0.99 1c4rA1 LEU 187 HD23 0.09 0.02 -0.23 -0.04 0.89 0.73 1c4rA1 GLN 188 H 0.04 0.54 0.31 -0.55 8.47 8.82 1c4rA1 GLN 188 HA 0.04 0.14 0.72 -0.75 4.36 4.51 1c4rA1 GLN 188 HB2 0.02 -0.03 -0.08 -0.04 2.15 2.02 1c4rA1 GLN 188 HB3 -0.00 -0.05 0.01 -0.04 2.02 1.94 1c4rA1 GLN 188 HG2 -0.06 0.00 -0.63 -0.04 2.40 1.67 1c4rA1 GLN 188 HG3 0.01 0.12 -0.27 -0.04 2.39 2.20 1c4rA1 GLN 188 HE21 0.03 -0.12 -0.06 -0.04 6.97 6.78 1c4rA1 GLN 188 HE22 0.06 0.67 -0.18 -0.04 7.69 8.20 1c4rA1 VAL 189 H -0.07 0.21 0.08 -0.55 8.24 7.92 1c4rA1 VAL 189 HA -0.22 0.26 1.01 -0.75 4.13 4.42 1c4rA1 VAL 189 HB -0.58 -0.03 0.14 -0.04 2.12 1.61 1c4rA1 VAL 189 HG13 -1.00 -0.00 -0.05 -0.04 0.97 -0.13 1c4rA1 VAL 189 HG23 -0.06 -0.00 -0.04 -0.04 0.95 0.81 1c4rA1 ASP 190 H -0.32 0.75 0.41 -0.55 8.40 8.70 1c4rA1 ASP 190 HA -0.20 0.01 0.44 -0.75 4.63 4.11 1c4rA1 ASP 190 HB2 -0.98 -0.00 0.05 -0.04 2.71 1.74 1c4rA1 ASP 190 HB3 -0.19 0.04 0.22 -0.04 2.70 2.73 1c4rA1 SER 191 H -0.17 0.04 0.27 -0.55 8.46 8.06 1c4rA1 SER 191 HA 0.01 0.24 0.93 -0.75 4.49 4.91 1c4rA1 SER 191 HB2 0.11 -0.05 0.09 -0.04 3.95 4.05 1c4rA1 SER 191 HB3 0.10 0.00 0.17 -0.04 3.93 4.16 1c4rA1 TRP 192 H -0.15 0.34 0.17 -0.55 7.97 7.78 1c4rA1 TRP 192 HA 0.02 0.03 0.43 -0.75 4.62 4.35 1c4rA1 TRP 192 HB2 0.02 -0.01 0.10 -0.04 3.23 3.30 1c4rA1 TRP 192 HB3 0.02 0.01 0.20 -0.04 3.23 3.41 1c4rA1 TRP 192 HD1 0.02 -0.05 -0.06 -0.04 7.22 7.09 1c4rA1 TRP 192 HE1 0.04 0.00 0.03 -0.04 10.20 10.23 1c4rA1 TRP 192 HE3 0.00 -0.01 0.05 -0.04 7.59 7.60 1c4rA1 TRP 192 HZ2 0.03 0.01 0.04 -0.04 7.44 7.48 1c4rA1 TRP 192 HZ3 -0.03 0.01 -0.05 -0.04 7.13 7.02 1c4rA1 TRP 192 HH2 -0.12 0.23 0.07 -0.04 7.19 7.33 1c4rA1 PRO 193 HA 0.10 0.02 0.50 -0.51 4.44 4.56 1c4rA1 PRO 193 HB2 0.08 0.11 0.03 -0.04 2.28 2.46 1c4rA1 PRO 193 HB3 0.07 0.01 0.15 -0.04 2.02 2.21 1c4rA1 PRO 193 HG2 0.14 -0.01 0.12 -0.04 2.03 2.25 1c4rA1 PRO 193 HG3 0.06 0.02 0.11 -0.04 2.03 2.18 1c4rA1 PRO 193 HD2 0.28 0.01 0.25 -0.04 3.68 4.18 1c4rA1 PRO 193 HD3 0.11 0.13 0.22 -0.04 3.65 4.06 1c4rA1 VAL 194 H 0.07 0.07 0.19 -0.55 8.24 8.02 1c4rA1 VAL 194 HA 0.06 0.10 0.53 -0.75 4.13 4.07 1c4rA1 VAL 194 HB 0.04 -0.06 0.08 -0.04 2.12 2.15 1c4rA1 VAL 194 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.70 1c4rA1 VAL 194 HG23 0.03 0.00 0.02 -0.04 0.95 0.95 1c4rA1 ILE 195 H 0.06 0.79 0.44 -0.55 8.25 8.98 1c4rA1 ILE 195 HA 0.07 0.13 0.92 -0.75 4.18 4.54 1c4rA1 ILE 195 HB 0.07 -0.05 0.18 -0.04 1.89 2.05 1c4rA1 ILE 195 HG12 0.09 0.00 -0.02 -0.04 1.49 1.51 1c4rA1 ILE 195 HG13 0.10 0.19 -0.04 -0.04 1.21 1.43 1c4rA1 ILE 195 HG23 0.07 0.00 -0.11 -0.04 0.93 0.85 1c4rA1 ILE 195 HD13 0.11 -0.01 0.03 -0.04 0.88 0.97 1c4rA1 GLU 196 H 0.07 0.22 0.17 -0.55 8.60 8.50 1c4rA1 GLU 196 HA -0.03 0.26 1.05 -0.75 4.29 4.81 1c4rA1 GLU 196 HB2 0.19 -0.02 0.13 -0.04 2.09 2.34 1c4rA1 GLU 196 HB3 0.14 0.04 0.04 -0.04 1.99 2.17 1c4rA1 GLU 196 HG2 0.04 0.01 -0.33 -0.04 2.34 2.02 1c4rA1 GLU 196 HG3 0.07 0.05 -0.11 -0.04 2.34 2.31 1c4rA1 ARG 197 H -0.13 0.62 0.23 -0.55 8.46 8.64 1c4rA1 ARG 197 HA 0.06 0.13 0.95 -0.75 4.34 4.73 1c4rA1 ARG 197 HB2 0.04 0.01 0.02 -0.04 1.90 1.93 1c4rA1 ARG 197 HB3 0.03 -0.03 0.03 -0.04 1.80 1.78 1c4rA1 ARG 197 HG2 0.05 -0.03 -0.14 -0.04 1.67 1.51 1c4rA1 ARG 197 HG3 0.01 0.02 -0.48 -0.04 1.67 1.18 1c4rA1 ARG 197 HD2 0.03 -0.04 0.09 -0.04 3.22 3.26 1c4rA1 ARG 197 HD3 0.00 0.23 0.04 -0.04 3.22 3.45 1c4rA1 TYR 198 H 0.20 0.21 0.07 -0.55 8.29 8.23 1c4rA1 TYR 198 HA 0.04 0.20 0.96 -0.75 4.56 5.01 1c4rA1 TYR 198 HB2 0.02 -0.03 0.11 -0.04 3.06 3.11 1c4rA1 TYR 198 HB3 0.02 0.08 -0.04 -0.04 2.98 3.00 1c4rA1 TYR 198 HD2 0.02 0.02 -0.11 -0.04 7.15 7.03 1c4rA1 TYR 198 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.73 1c4rA1 PRO 199 HA 0.03 -0.07 0.50 -0.51 4.44 4.39 1c4rA1 PRO 199 HB2 0.00 0.17 0.02 -0.04 2.28 2.43 1c4rA1 PRO 199 HB3 -0.03 -0.03 0.10 -0.04 2.02 2.02 1c4rA1 PRO 199 HG2 0.05 -0.05 0.04 -0.04 2.03 2.03 1c4rA1 PRO 199 HG3 0.02 0.13 0.12 -0.04 2.03 2.26 1c4rA1 PRO 199 HD2 0.04 0.04 0.16 -0.04 3.68 3.89 1c4rA1 PRO 199 HD3 0.02 0.09 0.08 -0.04 3.65 3.80 1c4rA1 ALA 200 H 0.03 0.07 0.23 -0.55 8.40 8.19 1c4rA1 ALA 200 HA 0.03 0.08 0.42 -0.75 4.34 4.11 1c4rA1 ALA 200 HB3 0.02 -0.02 0.13 -0.04 1.41 1.50 1c4rA1 GLY 231 H 0.01 -0.00 -0.13 -0.55 8.43 7.76 1c4rA1 GLY 231 HA2 0.01 0.04 0.57 -0.51 4.01 4.12 1c4rA1 GLY 231 HA3 0.00 -0.02 0.26 -0.51 4.01 3.75 1c4rA1 ARG 232 H 0.01 0.05 0.17 -0.55 8.46 8.14 1c4rA1 ARG 232 HA 0.03 0.10 0.36 -0.75 4.34 4.08 1c4rA1 ARG 232 HB2 0.02 0.02 0.15 -0.04 1.90 2.05 1c4rA1 ARG 232 HB3 0.01 -0.04 0.04 -0.04 1.80 1.77 1c4rA1 ARG 232 HG2 0.02 0.06 -0.00 -0.04 1.67 1.71 1c4rA1 ARG 232 HG3 0.03 0.01 0.07 -0.04 1.67 1.74 1c4rA1 ARG 232 HD2 0.02 -0.00 0.02 -0.04 3.22 3.21 1c4rA1 ARG 232 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 1c4rA1 GLN 233 H 0.03 0.15 0.21 -0.55 8.47 8.32 1c4rA1 GLN 233 HA 0.01 0.14 1.02 -0.75 4.36 4.78 1c4rA1 GLN 233 HB2 0.05 0.00 0.08 -0.04 2.15 2.24 1c4rA1 GLN 233 HB3 0.03 -0.09 0.13 -0.04 2.02 2.05 1c4rA1 GLN 233 HG2 0.01 0.22 -0.45 -0.04 2.40 2.13 1c4rA1 GLN 233 HG3 0.01 0.07 0.01 -0.04 2.39 2.44 1c4rA1 GLN 233 HE21 -0.04 -0.18 0.01 -0.04 6.97 6.71 1c4rA1 GLN 233 HE22 -0.02 0.23 -0.15 -0.04 7.69 7.71 1c4rA1 LEU 234 H 0.02 0.02 0.12 -0.55 8.37 7.98 1c4rA1 LEU 234 HA 0.02 0.07 0.55 -0.75 4.35 4.24 1c4rA1 LEU 234 HB2 0.03 -0.09 0.03 -0.04 1.64 1.57 1c4rA1 LEU 234 HB3 0.03 0.03 0.12 -0.04 1.64 1.78 1c4rA1 LEU 234 HG 0.02 -0.02 -0.00 -0.04 1.64 1.59 1c4rA1 LEU 234 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 1c4rA1 LEU 234 HD23 0.02 0.00 0.07 -0.04 0.89 0.94 1c4rA1 THR 235 H 0.03 0.06 0.18 -0.55 8.28 8.00 1c4rA1 THR 235 HA 0.04 0.21 0.78 -0.75 4.39 4.67 1c4rA1 THR 235 HB 0.02 -0.02 0.13 -0.04 4.32 4.42 1c4rA1 THR 235 HG23 0.01 0.00 -0.00 -0.04 1.22 1.19 1c4rA1 ILE 236 H 0.05 0.09 0.11 -0.55 8.25 7.94 1c4rA1 ILE 236 HA 0.06 0.47 1.24 -0.75 4.18 5.20 1c4rA1 ILE 236 HB 0.04 -0.04 0.01 -0.04 1.89 1.86 1c4rA1 ILE 236 HG12 0.02 0.08 -0.31 -0.04 1.49 1.23 1c4rA1 ILE 236 HG13 0.02 -0.20 -0.29 -0.04 1.21 0.71 1c4rA1 ILE 236 HG23 0.02 -0.00 -0.40 -0.04 0.93 0.51 1c4rA1 ILE 236 HD13 0.01 0.01 -0.09 -0.04 0.88 0.76 1c4rA1 PHE 237 H 0.17 0.70 0.27 -0.55 8.34 8.94 1c4rA1 PHE 237 HA 0.01 0.09 0.70 -0.75 4.62 4.67 1c4rA1 PHE 237 HB2 -0.00 0.05 -0.03 -0.04 3.15 3.12 1c4rA1 PHE 237 HB3 -0.01 -0.11 0.15 -0.04 3.06 3.06 1c4rA1 PHE 237 HD2 0.06 -0.02 -0.10 -0.04 7.28 7.19 1c4rA1 PHE 237 HE2 0.08 0.01 -0.28 -0.04 7.38 7.15 1c4rA1 PHE 237 HZ 0.08 0.13 -0.43 -0.04 7.32 7.05 1c4rA1 ASN 238 H 0.26 0.20 0.06 -0.55 8.53 8.50 1c4rA1 ASN 238 HA -0.02 0.07 0.76 -0.75 4.76 4.82 1c4rA1 ASN 238 HB2 0.07 -0.02 0.02 -0.04 2.88 2.92 1c4rA1 ASN 238 HB3 0.01 0.03 -0.03 -0.04 2.79 2.75 1c4rA1 ASN 238 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.92 1c4rA1 ASN 238 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.67 1c4rA1 SER 239 H -0.12 0.10 0.04 -0.55 8.46 7.94 1c4rA1 SER 239 HA -0.20 0.17 0.11 -0.75 4.49 3.81 1c4rA1 SER 239 HB2 -0.06 -0.01 -0.03 -0.04 3.95 3.81 1c4rA1 SER 239 HB3 -0.04 -0.02 -0.12 -0.04 3.93 3.72 1c4rA1 GLN 240 H -0.51 0.64 -0.07 -0.55 8.47 8.00 1c4rA1 GLN 240 HA -0.34 0.04 0.39 -0.75 4.36 3.71 1c4rA1 GLN 240 HB2 -1.09 0.03 0.09 -0.04 2.15 1.14 1c4rA1 GLN 240 HB3 -0.59 -0.04 -0.11 -0.04 2.02 1.23 1c4rA1 GLN 240 HG2 -2.02 -0.04 -0.23 -0.04 2.40 0.07 1c4rA1 GLN 240 HG3 -1.11 0.04 -0.28 -0.04 2.39 1.00 1c4rA1 GLN 240 HE21 -0.19 -0.09 -0.11 -0.04 6.97 6.53 1c4rA1 GLN 240 HE22 -0.51 0.19 -0.07 -0.04 7.69 7.26 1c4rA1 ALA 241 H 0.04 0.60 0.47 -0.55 8.40 8.96 1c4rA1 ALA 241 HA 0.18 0.17 0.97 -0.75 4.34 4.91 1c4rA1 ALA 241 HB3 0.06 0.01 -0.09 -0.04 1.41 1.35 1c4rA1 THR 242 H 0.26 0.40 0.31 -0.55 8.28 8.69 1c4rA1 THR 242 HA 0.09 0.37 1.03 -0.75 4.39 5.13 1c4rA1 THR 242 HB 0.02 -0.01 -0.03 -0.04 4.32 4.26 1c4rA1 THR 242 HG23 0.03 -0.01 -0.23 -0.04 1.22 0.97 1c4rA1 ILE 243 H -0.04 0.70 0.34 -0.55 8.25 8.69 1c4rA1 ILE 243 HA -0.02 0.20 1.01 -0.75 4.18 4.62 1c4rA1 ILE 243 HB -0.08 -0.08 0.21 -0.04 1.89 1.90 1c4rA1 ILE 243 HG12 -0.08 0.04 -0.08 -0.04 1.49 1.32 1c4rA1 ILE 243 HG13 -0.37 0.04 -0.19 -0.04 1.21 0.66 1c4rA1 ILE 243 HG23 -0.16 -0.02 -0.13 -0.04 0.93 0.58 1c4rA1 ILE 243 HD13 -0.20 -0.01 -0.07 -0.04 0.88 0.56 1c4rA1 ILE 244 H -0.02 0.84 0.30 -0.55 8.25 8.81 1c4rA1 ILE 244 HA -0.02 0.26 1.17 -0.75 4.18 4.83 1c4rA1 ILE 244 HB -0.01 0.01 0.14 -0.04 1.89 1.99 1c4rA1 ILE 244 HG12 -0.01 0.03 -0.10 -0.04 1.49 1.37 1c4rA1 ILE 244 HG13 0.01 -0.05 -0.32 -0.04 1.21 0.81 1c4rA1 ILE 244 HG23 -0.01 -0.04 -0.20 -0.04 0.93 0.64 1c4rA1 ILE 244 HD13 0.01 0.00 -0.11 -0.04 0.88 0.74 1c4rA1 ILE 245 H -0.02 0.75 0.37 -0.55 8.25 8.80 1c4rA1 ILE 245 HA -0.12 0.30 1.14 -0.75 4.18 4.74 1c4rA1 ILE 245 HB 0.01 -0.02 0.24 -0.04 1.89 2.08 1c4rA1 ILE 245 HG12 -0.09 -0.02 -0.09 -0.04 1.49 1.25 1c4rA1 ILE 245 HG13 -0.07 -0.10 -0.35 -0.04 1.21 0.65 1c4rA1 ILE 245 HG23 -0.12 0.01 -0.09 -0.04 0.93 0.68 1c4rA1 ILE 245 HD13 -0.06 0.00 -0.10 -0.04 0.88 0.68 1c4rA1 GLY 246 H -0.23 0.70 0.32 -0.55 8.43 8.67 1c4rA1 GLY 246 HA2 -0.57 0.01 0.43 -0.51 4.01 3.37 1c4rA1 GLY 246 HA3 0.06 0.28 1.01 -0.51 4.01 4.85 1c4rA1 GLY 247 H -0.06 0.11 -0.13 -0.55 8.43 7.81 1c4rA1 GLY 247 HA2 -0.02 -0.05 0.18 -0.51 4.01 3.61 1c4rA1 GLY 247 HA3 -0.01 0.37 0.34 -0.51 4.01 4.20 1c4rA1 LYS 248 H 0.04 0.22 -0.54 -0.55 8.42 7.58 1c4rA1 LYS 248 HA 0.04 0.09 0.24 -0.75 4.32 3.93 1c4rA1 LYS 248 HB2 0.08 0.19 -0.00 -0.04 1.87 2.10 1c4rA1 LYS 248 HB3 0.04 -0.05 -0.12 -0.04 1.79 1.62 1c4rA1 LYS 248 HG2 0.03 -0.02 -0.16 -0.04 1.46 1.27 1c4rA1 LYS 248 HG3 0.04 0.01 0.02 -0.04 1.46 1.49 1c4rA1 LYS 248 HD2 0.07 -0.04 -0.36 -0.04 1.69 1.33 1c4rA1 LYS 248 HD3 0.04 -0.07 -0.21 -0.04 1.68 1.40 1c4rA1 LYS 248 HE2 0.03 -0.09 -0.03 -0.04 2.99 2.85 1c4rA1 LYS 248 HE3 0.04 0.31 0.12 -0.04 2.99 3.41 1c4rA1 GLU 249 H 0.01 0.05 -0.28 -0.55 8.60 7.83 1c4rA1 GLU 249 HA 0.00 0.15 0.38 -0.75 4.29 4.08 1c4rA1 GLU 249 HB2 0.01 -0.03 -0.03 -0.04 2.09 1.99 1c4rA1 GLU 249 HB3 -0.00 -0.01 -0.14 -0.04 1.99 1.80 1c4rA1 GLU 249 HG2 -0.01 0.03 -0.09 -0.04 2.34 2.24 1c4rA1 GLU 249 HG3 -0.00 0.03 0.00 -0.04 2.34 2.33 1c4rA1 GLN 250 H -0.01 0.08 -0.51 -0.55 8.47 7.49 1c4rA1 GLN 250 HA -0.03 0.16 0.54 -0.75 4.36 4.27 1c4rA1 GLN 250 HB2 -0.01 0.01 -0.02 -0.04 2.15 2.08 1c4rA1 GLN 250 HB3 -0.03 0.02 0.04 -0.04 2.02 2.02 1c4rA1 GLN 250 HG2 -0.03 0.00 -0.08 -0.04 2.40 2.25 1c4rA1 GLN 250 HG3 -0.04 0.07 -0.10 -0.04 2.39 2.28 1c4rA1 GLN 250 HE21 -0.01 -0.03 -0.15 -0.04 6.97 6.74 1c4rA1 GLN 250 HE22 -0.02 0.09 -0.18 -0.04 7.69 7.54 1c4rA1 GLY 251 H 0.00 0.29 -0.65 -0.55 8.43 7.53 1c4rA1 GLY 251 HA2 0.00 0.07 0.26 -0.51 4.01 3.83 1c4rA1 GLY 251 HA3 -0.01 0.08 0.45 -0.51 4.01 4.02 1c4rA1 GLN 252 H 0.01 0.24 -0.35 -0.55 8.47 7.82 1c4rA1 GLN 252 HA 0.01 0.22 0.76 -0.75 4.36 4.61 1c4rA1 GLN 252 HB2 0.01 -0.11 0.02 -0.04 2.15 2.03 1c4rA1 GLN 252 HB3 0.02 -0.06 -0.05 -0.04 2.02 1.89 1c4rA1 GLN 252 HG2 0.00 0.05 -0.13 -0.04 2.40 2.28 1c4rA1 GLN 252 HG3 -0.01 0.09 -0.52 -0.04 2.39 1.91 1c4rA1 GLN 252 HE21 -0.07 -0.04 -0.12 -0.04 6.97 6.70 1c4rA1 GLN 252 HE22 -0.03 0.15 -0.14 -0.04 7.69 7.62 1c4rA1 PRO 253 HA 0.06 0.12 0.33 -0.51 4.44 4.44 1c4rA1 PRO 253 HB2 0.04 -0.04 -0.10 -0.04 2.28 2.14 1c4rA1 PRO 253 HB3 0.07 -0.00 0.04 -0.04 2.02 2.08 1c4rA1 PRO 253 HG2 0.03 0.03 -0.06 -0.04 2.03 1.99 1c4rA1 PRO 253 HG3 0.03 0.04 -0.04 -0.04 2.03 2.02 1c4rA1 PRO 253 HD2 0.02 0.08 0.01 -0.04 3.68 3.75 1c4rA1 PRO 253 HD3 0.02 0.28 -0.45 -0.04 3.65 3.45 1c4rA1 PHE 254 H 0.12 0.66 0.37 -0.55 8.34 8.93 1c4rA1 PHE 254 HA -0.05 0.08 0.65 -0.75 4.62 4.55 1c4rA1 PHE 254 HB2 -0.19 0.10 -0.07 -0.04 3.15 2.95 1c4rA1 PHE 254 HB3 -0.40 -0.04 0.12 -0.04 3.06 2.70 1c4rA1 PHE 254 HD2 -0.27 -0.02 -0.28 -0.04 7.28 6.67 1c4rA1 PHE 254 HE2 0.04 -0.03 -0.46 -0.04 7.38 6.89 1c4rA1 PHE 254 HZ 0.21 0.02 -0.16 -0.04 7.32 7.35 1c4rA1 GLN 255 H -0.73 0.20 0.10 -0.55 8.47 7.49 1c4rA1 GLN 255 HA -0.05 0.25 0.79 -0.75 4.36 4.59 1c4rA1 GLN 255 HB2 -0.18 -0.08 0.15 -0.04 2.15 2.01 1c4rA1 GLN 255 HB3 -0.10 0.00 0.03 -0.04 2.02 1.91 1c4rA1 GLN 255 HG2 0.01 0.02 -0.25 -0.04 2.40 2.14 1c4rA1 GLN 255 HG3 -0.04 0.07 -0.37 -0.04 2.39 2.01 1c4rA1 GLN 255 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 1c4rA1 GLN 255 HE22 -0.01 0.09 -0.08 -0.04 7.69 7.64 1c4rA1 GLY 256 H 0.05 0.52 0.37 -0.55 8.43 8.82 1c4rA1 GLY 256 HA2 0.02 -0.01 0.39 -0.51 4.01 3.90 1c4rA1 GLY 256 HA3 -0.15 0.27 0.96 -0.51 4.01 4.59 1c4rA1 GLN 257 H 0.35 0.47 0.36 -0.55 8.47 9.11 1c4rA1 GLN 257 HA 0.33 0.34 1.31 -0.75 4.36 5.59 1c4rA1 GLN 257 HB2 0.23 -0.04 0.08 -0.04 2.15 2.38 1c4rA1 GLN 257 HB3 -0.38 0.05 -0.05 -0.04 2.02 1.60 1c4rA1 GLN 257 HG2 0.00 0.05 -0.08 -0.04 2.40 2.33 1c4rA1 GLN 257 HG3 0.11 -0.10 -0.23 -0.04 2.39 2.13 1c4rA1 GLN 257 HE21 0.11 0.02 -0.05 -0.04 6.97 7.01 1c4rA1 GLN 257 HE22 0.10 -0.04 -0.07 -0.04 7.69 7.64 1c4rA1 LEU 258 H 0.28 0.56 0.41 -0.55 8.37 9.07 1c4rA1 LEU 258 HA 0.21 0.36 1.06 -0.75 4.35 5.23 1c4rA1 LEU 258 HB2 0.26 -0.05 0.07 -0.04 1.64 1.87 1c4rA1 LEU 258 HB3 0.03 -0.03 0.03 -0.04 1.64 1.62 1c4rA1 LEU 258 HG -0.30 -0.02 -0.28 -0.04 1.64 1.00 1c4rA1 LEU 258 HD13 -0.57 -0.02 -0.09 -0.04 0.93 0.21 1c4rA1 LEU 258 HD23 -0.67 0.03 -0.08 -0.04 0.89 0.13 1c4rA1 SER 259 H 0.22 0.64 0.38 -0.55 8.46 9.16 1c4rA1 SER 259 HA 0.17 0.12 0.73 -0.75 4.49 4.75 1c4rA1 SER 259 HB2 0.17 0.25 -0.08 -0.04 3.95 4.26 1c4rA1 SER 259 HB3 0.08 0.00 -0.15 -0.04 3.93 3.82 1c4rA1 GLY 260 H 0.13 0.40 0.22 -0.55 8.43 8.64 1c4rA1 GLY 260 HA2 0.11 -0.03 0.34 -0.51 4.01 3.92 1c4rA1 GLY 260 HA3 0.13 0.08 0.35 -0.51 4.01 4.06 1c4rA1 LEU 261 H 0.10 -0.03 -0.12 -0.55 8.37 7.78 1c4rA1 LEU 261 HA 0.10 0.33 0.73 -0.75 4.35 4.75 1c4rA1 LEU 261 HB2 0.04 0.06 0.03 -0.04 1.64 1.73 1c4rA1 LEU 261 HB3 0.04 -0.26 0.13 -0.04 1.64 1.51 1c4rA1 LEU 261 HG 0.00 -0.10 -0.25 -0.04 1.64 1.25 1c4rA1 LEU 261 HD13 0.04 0.04 -0.09 -0.04 0.93 0.89 1c4rA1 LEU 261 HD23 -0.05 -0.00 -0.10 -0.04 0.89 0.70 1c4rA1 TYR 262 H 0.20 0.82 0.49 -0.55 8.29 9.25 1c4rA1 TYR 262 HA 0.04 0.25 0.96 -0.75 4.56 5.05 1c4rA1 TYR 262 HB2 0.03 0.04 -0.09 -0.04 3.06 3.01 1c4rA1 TYR 262 HB3 0.04 -0.01 0.21 -0.04 2.98 3.18 1c4rA1 TYR 262 HD2 0.02 0.01 -0.22 -0.04 7.15 6.91 1c4rA1 TYR 262 HE2 -0.02 0.05 -0.08 -0.04 6.85 6.75 1c4rA1 TYR 263 H -0.29 0.66 0.21 -0.55 8.29 8.32 1c4rA1 TYR 263 HA -0.04 0.39 1.13 -0.75 4.56 5.29 1c4rA1 TYR 263 HB2 -0.04 -0.03 -0.05 -0.04 3.06 2.90 1c4rA1 TYR 263 HB3 -0.12 -0.02 0.14 -0.04 2.98 2.94 1c4rA1 TYR 263 HD2 0.12 0.01 -0.04 -0.04 7.15 7.20 1c4rA1 TYR 263 HE2 0.29 0.01 -0.13 -0.04 6.85 6.98 1c4rA1 ASN 264 H -0.36 0.58 0.27 -0.55 8.53 8.48 1c4rA1 ASN 264 HA -0.20 0.01 0.40 -0.75 4.76 4.22 1c4rA1 ASN 264 HB2 -0.46 0.08 -0.05 -0.04 2.88 2.41 1c4rA1 ASN 264 HB3 -0.20 0.05 0.23 -0.04 2.79 2.82 1c4rA1 ASN 264 HD21 -0.21 0.01 0.04 -0.04 7.03 6.83 1c4rA1 ASN 264 HD22 -0.32 0.04 -0.02 -0.04 7.74 7.40 1c4rA1 GLY 265 H -1.10 0.06 -0.24 -0.55 8.43 6.61 1c4rA1 GLY 265 HA2 -0.07 -0.01 0.26 -0.51 4.01 3.68 1c4rA1 GLY 265 HA3 -0.10 0.18 0.58 -0.51 4.01 4.16 1c4rA1 LEU 266 H -0.38 0.66 -0.40 -0.55 8.37 7.70 1c4rA1 LEU 266 HA -0.17 0.17 0.86 -0.75 4.35 4.45 1c4rA1 LEU 266 HB2 -0.18 0.06 0.16 -0.04 1.64 1.64 1c4rA1 LEU 266 HB3 -0.34 -0.08 -0.06 -0.04 1.64 1.11 1c4rA1 LEU 266 HG -0.05 0.14 -0.05 -0.04 1.64 1.64 1c4rA1 LEU 266 HD13 -0.45 -0.01 -0.06 -0.04 0.93 0.38 1c4rA1 LEU 266 HD23 -0.14 0.01 -0.08 -0.04 0.89 0.64 1c4rA1 LYS 267 H -0.10 0.27 0.07 -0.55 8.42 8.11 1c4rA1 LYS 267 HA 0.00 0.39 0.78 -0.75 4.32 4.73 1c4rA1 LYS 267 HB2 -0.00 0.02 0.22 -0.04 1.87 2.06 1c4rA1 LYS 267 HB3 0.04 -0.11 0.16 -0.04 1.79 1.83 1c4rA1 LYS 267 HG2 0.17 0.05 -0.06 -0.04 1.46 1.58 1c4rA1 LYS 267 HG3 0.08 0.07 -0.09 -0.04 1.46 1.48 1c4rA1 LYS 267 HD2 0.05 0.03 0.02 -0.04 1.69 1.75 1c4rA1 LYS 267 HD3 0.06 -0.06 0.02 -0.04 1.68 1.66 1c4rA1 LYS 267 HE2 0.11 -0.00 -0.05 -0.04 2.99 3.01 1c4rA1 LYS 267 HE3 0.15 0.02 -0.05 -0.04 2.99 3.07 1c4rA1 VAL 268 H -0.10 0.43 -0.18 -0.55 8.24 7.84 1c4rA1 VAL 268 HA -0.20 0.07 0.21 -0.75 4.13 3.45 1c4rA1 VAL 268 HB -0.09 -0.02 -0.01 -0.04 2.12 1.96 1c4rA1 VAL 268 HG13 -0.16 0.02 -0.14 -0.04 0.97 0.64 1c4rA1 VAL 268 HG23 -0.24 0.06 -0.08 -0.04 0.95 0.64 1c4rA1 LEU 269 H 0.01 0.15 -0.08 -0.55 8.37 7.91 1c4rA1 LEU 269 HA 0.02 0.12 0.39 -0.75 4.35 4.12 1c4rA1 LEU 269 HB2 0.12 -0.08 0.07 -0.04 1.64 1.71 1c4rA1 LEU 269 HB3 0.27 0.09 -0.10 -0.04 1.64 1.87 1c4rA1 LEU 269 HG 0.05 -0.08 -0.00 -0.04 1.64 1.58 1c4rA1 LEU 269 HD13 0.19 -0.01 -0.17 -0.04 0.93 0.90 1c4rA1 LEU 269 HD23 -0.04 0.02 -0.13 -0.04 0.89 0.70 1c4rA1 ASN 270 H 0.04 0.13 -0.24 -0.55 8.53 7.92 1c4rA1 ASN 270 HA 0.06 0.06 0.41 -0.75 4.76 4.54 1c4rA1 ASN 270 HB2 0.01 0.18 0.15 -0.04 2.88 3.19 1c4rA1 ASN 270 HB3 0.02 0.04 0.01 -0.04 2.79 2.81 1c4rA1 ASN 270 HD21 0.04 -0.02 0.04 -0.04 7.03 7.05 1c4rA1 ASN 270 HD22 0.03 0.06 0.04 -0.04 7.74 7.82 1c4rA1 MET 271 H -0.03 0.44 -0.17 -0.55 8.47 8.17 1c4rA1 MET 271 HA -0.01 0.05 0.32 -0.75 4.52 4.13 1c4rA1 MET 271 HB2 -0.11 0.12 0.07 -0.04 2.15 2.20 1c4rA1 MET 271 HB3 -0.05 -0.06 -0.04 -0.04 2.03 1.84 1c4rA1 MET 271 HG2 -0.07 0.01 -0.01 -0.04 2.63 2.51 1c4rA1 MET 271 HG3 -0.09 0.12 -0.04 -0.04 2.56 2.50 1c4rA1 MET 271 HE3 -0.32 0.00 -0.41 -0.04 2.10 1.32 1c4rA1 ALA 272 H 0.00 0.46 -0.22 -0.55 8.40 8.09 1c4rA1 ALA 272 HA 0.01 0.03 0.41 -0.75 4.34 4.03 1c4rA1 ALA 272 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 1c4rA1 ALA 273 H 0.12 0.36 -0.32 -0.55 8.40 8.00 1c4rA1 ALA 273 HA 0.13 0.09 0.59 -0.75 4.34 4.39 1c4rA1 ALA 273 HB3 0.07 0.00 0.10 -0.04 1.41 1.53 1c4rA1 GLU 274 H 0.04 0.42 -0.13 -0.55 8.60 8.39 1c4rA1 GLU 274 HA 0.02 0.08 0.60 -0.75 4.29 4.23 1c4rA1 GLU 274 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 1c4rA1 GLU 274 HB3 0.01 -0.04 0.11 -0.04 1.99 2.03 1c4rA1 GLU 274 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 1c4rA1 GLU 274 HG3 0.01 -0.08 -0.03 -0.04 2.34 2.20 1c4rA1 ASN 275 H 0.04 0.10 -1.05 -0.55 8.53 7.07 1c4rA1 ASN 275 HA 0.02 0.11 0.26 -0.75 4.76 4.41 1c4rA1 ASN 275 HB2 0.02 -0.01 -0.10 -0.04 2.88 2.76 1c4rA1 ASN 275 HB3 0.01 0.02 0.12 -0.04 2.79 2.89 1c4rA1 ASN 275 HD21 0.01 -0.04 0.03 -0.04 7.03 6.99 1c4rA1 ASN 275 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70 1c4rA1 ASP 276 H 0.02 0.39 -0.01 -0.55 8.40 8.25 1c4rA1 ASP 276 HA 0.02 0.06 0.40 -0.75 4.63 4.35 1c4rA1 ASP 276 HB2 0.01 0.04 0.03 -0.04 2.71 2.76 1c4rA1 ASP 276 HB3 0.04 -0.04 -0.08 -0.04 2.70 2.58 1c4rA1 ALA 277 H 0.02 0.09 0.20 -0.55 8.40 8.17 1c4rA1 ALA 277 HA 0.00 0.19 0.55 -0.75 4.34 4.33 1c4rA1 ALA 277 HB3 0.00 -0.00 0.14 -0.04 1.41 1.51 1c4rA1 ASN 278 H 0.02 -0.00 -0.14 -0.55 8.53 7.86 1c4rA1 ASN 278 HA -0.08 0.23 0.75 -0.75 4.76 4.91 1c4rA1 ASN 278 HB2 -0.05 -0.10 0.06 -0.04 2.88 2.75 1c4rA1 ASN 278 HB3 -0.40 0.32 0.30 -0.04 2.79 2.97 1c4rA1 ASN 278 HD21 0.02 -0.02 0.04 -0.04 7.03 7.03 1c4rA1 ASN 278 HD22 0.07 -0.04 0.04 -0.04 7.74 7.77 1c4rA1 ILE 279 H -0.00 0.39 -0.61 -0.55 8.25 7.47 1c4rA1 ILE 279 HA -0.01 0.37 1.12 -0.75 4.18 4.90 1c4rA1 ILE 279 HB 0.02 0.07 -0.05 -0.04 1.89 1.89 1c4rA1 ILE 279 HG12 0.19 0.09 -0.14 -0.04 1.49 1.58 1c4rA1 ILE 279 HG13 0.16 -0.11 -0.31 -0.04 1.21 0.91 1c4rA1 ILE 279 HG23 -0.02 -0.04 -0.25 -0.04 0.93 0.58 1c4rA1 ILE 279 HD13 -0.03 -0.04 -0.24 -0.04 0.88 0.53 1c4rA1 ALA 280 H -0.03 0.48 0.30 -0.55 8.40 8.60 1c4rA1 ALA 280 HA -0.02 0.16 0.85 -0.75 4.34 4.58 1c4rA1 ALA 280 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.34 1c4rA1 ILE 281 H -0.02 0.24 0.21 -0.55 8.25 8.13 1c4rA1 ILE 281 HA -0.05 0.26 1.20 -0.75 4.18 4.83 1c4rA1 ILE 281 HB -0.02 0.01 0.13 -0.04 1.89 1.97 1c4rA1 ILE 281 HG12 -0.10 -0.04 -0.16 -0.04 1.49 1.14 1c4rA1 ILE 281 HG13 -0.03 0.01 -0.11 -0.04 1.21 1.04 1c4rA1 ILE 281 HG23 -0.07 0.01 -0.07 -0.04 0.93 0.75 1c4rA1 ILE 281 HD13 -0.04 0.01 -0.06 -0.04 0.88 0.75 1c4rA1 VAL 282 H -0.02 0.66 0.41 -0.55 8.24 8.74 1c4rA1 VAL 282 HA -0.01 0.15 0.93 -0.75 4.13 4.45 1c4rA1 VAL 282 HB 0.00 -0.00 -0.03 -0.04 2.12 2.05 1c4rA1 VAL 282 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.76 1c4rA1 VAL 282 HG23 -0.01 0.00 -0.24 -0.04 0.95 0.67 1c4rA1 GLY 283 H 0.00 0.12 0.19 -0.55 8.43 8.20 1c4rA1 GLY 283 HA2 0.01 0.04 0.40 -0.51 4.01 3.95 1c4rA1 GLY 283 HA3 0.02 0.17 0.63 -0.51 4.01 4.32 1c4rA1 ASN 284 H 0.03 0.52 0.15 -0.55 8.53 8.67 1c4rA1 ASN 284 HA -0.01 0.07 0.41 -0.75 4.76 4.47 1c4rA1 ASN 284 HB2 0.02 0.08 0.11 -0.04 2.88 3.04 1c4rA1 ASN 284 HB3 0.04 -0.02 0.11 -0.04 2.79 2.88 1c4rA1 ASN 284 HD21 0.01 -0.12 -0.05 -0.04 7.03 6.83 1c4rA1 ASN 284 HD22 0.02 0.56 0.01 -0.04 7.74 8.29 1c4rA1 VAL 285 H -0.06 0.60 0.26 -0.55 8.24 8.49 1c4rA1 VAL 285 HA -0.31 0.32 0.98 -0.75 4.13 4.36 1c4rA1 VAL 285 HB -0.15 0.04 -0.03 -0.04 2.12 1.93 1c4rA1 VAL 285 HG13 -0.48 -0.02 -0.23 -0.04 0.97 0.21 1c4rA1 VAL 285 HG23 -0.33 -0.02 -0.31 -0.04 0.95 0.25 1c4rA1 ARG 286 H -0.09 0.43 0.29 -0.55 8.46 8.54 1c4rA1 ARG 286 HA -0.00 0.22 1.05 -0.75 4.34 4.85 1c4rA1 ARG 286 HB2 -0.04 -0.05 -0.02 -0.04 1.90 1.75 1c4rA1 ARG 286 HB3 -0.04 0.05 -0.00 -0.04 1.80 1.77 1c4rA1 ARG 286 HG2 -0.02 0.08 -0.27 -0.04 1.67 1.42 1c4rA1 ARG 286 HG3 -0.03 -0.00 -0.23 -0.04 1.67 1.37 1c4rA1 ARG 286 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.07 1c4rA1 ARG 286 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.12 1c4rA1 LEU 287 H -0.08 0.17 0.16 -0.55 8.37 8.07 1c4rA1 LEU 287 HA -0.84 0.13 0.74 -0.75 4.35 3.62 1c4rA1 LEU 287 HB2 -0.35 -0.00 0.08 -0.04 1.64 1.33 1c4rA1 LEU 287 HB3 -0.15 -0.04 0.18 -0.04 1.64 1.59 1c4rA1 LEU 287 HG -0.21 0.06 -0.48 -0.04 1.64 0.97 1c4rA1 LEU 287 HD13 -0.53 0.03 0.09 -0.04 0.93 0.48 1c4rA1 LEU 287 HD23 -0.09 -0.01 0.00 -0.04 0.89 0.75 1c4rA1 VAL 288 H -0.32 0.50 0.35 -0.55 8.24 8.22 1c4rA1 VAL 288 HA -0.10 -0.04 0.48 -0.75 4.13 3.72 1c4rA1 VAL 288 HB -0.14 0.03 0.15 -0.04 2.12 2.13 1c4rA1 VAL 288 HG13 -0.06 0.08 -0.11 -0.04 0.97 0.83 1c4rA1 VAL 288 HG23 -0.07 -0.02 -0.09 -0.04 0.95 0.73 1c4rA1 GLY 289 H -0.06 0.03 0.17 -0.55 8.43 8.01 1c4rA1 GLY 289 HA2 -0.07 0.10 0.37 -0.51 4.01 3.90 1c4rA1 GLY 289 HA3 -0.05 -0.02 0.34 -0.51 4.01 3.78 1c4rA1 GLU 290 H -0.03 0.13 0.08 -0.55 8.60 8.23 1c4rA1 GLU 290 HA -0.03 0.11 0.64 -0.75 4.29 4.26 1c4rA1 GLU 290 HB2 -0.03 -0.04 -0.16 -0.04 2.09 1.82 1c4rA1 GLU 290 HB3 -0.02 -0.05 -0.03 -0.04 1.99 1.85 1c4rA1 GLU 290 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.24 1c4rA1 GLU 290 HG3 -0.04 0.27 -0.09 -0.04 2.34 2.44 1c4rA1 VAL 291 H -0.02 0.19 -0.03 -0.55 8.24 7.83 1c4rA1 VAL 291 HA -0.01 0.05 0.16 -0.75 4.13 3.57 1c4rA1 VAL 291 HB -0.02 0.02 -0.31 -0.04 2.12 1.78 1c4rA1 VAL 291 HG13 -0.01 0.01 0.03 -0.04 0.97 0.97 1c4rA1 VAL 291 HG23 -0.02 0.01 0.01 -0.04 0.95 0.91