============================================================================= 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 34.946 54.430 28.827 -99.200 -91.000 TYR 6 0.840 21.274 62.048 30.210 -99.200 -91.000 PHE 8 1.000 17.758 56.757 26.858 -99.200 -91.000 TYR 17 0.840 18.567 71.228 20.574 -99.200 -91.000 TRP 19 1.040 18.298 73.050 16.134 -99.200 -91.000 TRP6 19 1.020 18.230 70.809 15.416 -99.200 -91.000 PHE 36 1.000 25.436 50.916 19.931 -99.200 -91.000 TYR 57 0.840 13.139 59.256 7.803 -99.200 -91.000 HIS 61 0.900 17.052 52.025 11.703 -99.200 -91.000 HIS 63 0.900 15.012 44.930 11.328 -99.200 -91.000 PHE 71 1.000 20.588 59.370 3.978 -99.200 -91.000 TYR 92 0.840 31.381 52.965 24.495 -99.200 -91.000 HIS 93 0.900 29.778 47.119 20.261 -99.200 -91.000 PHE 97 1.000 24.389 58.963 8.360 -99.200 -91.000 TRP 111 1.040 33.978 46.158 14.007 -99.200 -91.000 TRP6 111 1.020 31.756 45.541 14.523 -99.200 -91.000 TYR 117 0.840 30.664 56.947 -2.395 -99.200 -91.000 PHE 126 1.000 17.417 66.179 8.244 -99.200 -91.000 PHE 143 1.000 19.624 52.122 23.697 -99.200 -91.000 TYR 151 0.840 29.977 66.303 16.614 -99.200 -91.000 TYR 152 0.840 22.262 65.975 13.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c4rD1 HIS 82 HA -0.18 -0.04 0.07 -0.75 4.63 3.73 1c4rD1 HIS 82 HB2 -0.73 -0.01 -0.00 -0.04 3.26 2.48 1c4rD1 HIS 82 HB3 -1.05 -0.09 0.07 -0.04 3.20 2.08 1c4rD1 HIS 82 HD2 -0.22 0.00 -0.02 -0.04 6.97 6.69 1c4rD1 HIS 82 HE1 -0.09 -0.00 -0.06 -0.04 7.75 7.56 1c4rD1 ALA 83 H 0.05 0.04 -0.00 -0.55 8.40 7.94 1c4rD1 ALA 83 HA 0.12 -0.03 0.35 -0.75 4.34 4.02 1c4rD1 ALA 83 HB3 0.06 -0.01 0.06 -0.04 1.41 1.47 1c4rD1 GLY 84 H 0.03 0.07 0.16 -0.55 8.43 8.14 1c4rD1 GLY 84 HA2 0.04 -0.07 0.38 -0.51 4.01 3.85 1c4rD1 GLY 84 HA3 0.07 0.08 0.70 -0.51 4.01 4.35 1c4rD1 THR 85 H 0.05 0.02 0.14 -0.55 8.28 7.93 1c4rD1 THR 85 HA -0.01 0.10 0.41 -0.75 4.39 4.14 1c4rD1 THR 85 HB 0.11 -0.21 -0.07 -0.04 4.32 4.11 1c4rD1 THR 85 HG23 0.06 0.07 -0.18 -0.04 1.22 1.13 1c4rD1 THR 86 H -0.09 0.24 0.33 -0.55 8.28 8.22 1c4rD1 THR 86 HA 0.14 0.26 1.18 -0.75 4.39 5.22 1c4rD1 THR 86 HB -0.02 -0.07 0.05 -0.04 4.32 4.24 1c4rD1 THR 86 HG23 0.10 -0.02 -0.19 -0.04 1.22 1.06 1c4rD1 TYR 87 H 0.29 0.66 0.38 -0.55 8.29 9.07 1c4rD1 TYR 87 HA -0.00 0.29 0.95 -0.75 4.56 5.04 1c4rD1 TYR 87 HB2 0.14 -0.04 0.06 -0.04 3.06 3.18 1c4rD1 TYR 87 HB3 -0.22 0.02 -0.08 -0.04 2.98 2.66 1c4rD1 TYR 87 HD2 -0.04 -0.03 -0.36 -0.04 7.15 6.68 1c4rD1 TYR 87 HE2 -0.01 0.05 -0.12 -0.04 6.85 6.72 1c4rD1 ILE 88 H 0.03 0.47 0.29 -0.55 8.25 8.49 1c4rD1 ILE 88 HA 0.27 0.27 1.05 -0.75 4.18 5.02 1c4rD1 ILE 88 HB 0.03 -0.02 0.09 -0.04 1.89 1.95 1c4rD1 ILE 88 HG12 0.11 0.03 -0.14 -0.04 1.49 1.45 1c4rD1 ILE 88 HG13 0.05 -0.04 -0.22 -0.04 1.21 0.96 1c4rD1 ILE 88 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.80 1c4rD1 ILE 88 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.77 1c4rD1 PHE 89 H 0.48 0.79 0.41 -0.55 8.34 9.47 1c4rD1 PHE 89 HA 0.11 0.29 1.00 -0.75 4.62 5.25 1c4rD1 PHE 89 HB2 0.22 -0.12 0.08 -0.04 3.15 3.29 1c4rD1 PHE 89 HB3 0.13 0.09 0.16 -0.04 3.06 3.40 1c4rD1 PHE 89 HD2 0.22 0.02 -0.09 -0.04 7.28 7.39 1c4rD1 PHE 89 HE2 0.08 0.03 -0.19 -0.04 7.38 7.25 1c4rD1 PHE 89 HZ -0.04 -0.04 -0.18 -0.04 7.32 7.01 1c4rD1 SER 90 H 0.08 0.62 0.24 -0.55 8.46 8.85 1c4rD1 SER 90 HA 0.05 0.15 1.02 -0.75 4.49 4.95 1c4rD1 SER 90 HB2 0.03 0.08 -0.02 -0.04 3.95 3.99 1c4rD1 SER 90 HB3 0.03 -0.12 0.14 -0.04 3.93 3.94 1c4rD1 LYS 91 H 0.02 0.11 0.15 -0.55 8.42 8.14 1c4rD1 LYS 91 HA 0.02 -0.03 0.37 -0.75 4.32 3.93 1c4rD1 LYS 91 HB2 0.01 -0.00 0.17 -0.04 1.87 2.01 1c4rD1 LYS 91 HB3 0.01 0.02 0.14 -0.04 1.79 1.92 1c4rD1 LYS 91 HG2 0.01 0.03 -0.13 -0.04 1.46 1.33 1c4rD1 LYS 91 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 1c4rD1 LYS 91 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 1c4rD1 LYS 91 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1c4rD1 LYS 91 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1c4rD1 LYS 91 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1c4rD1 GLY 92 H 0.02 0.09 0.15 -0.55 8.43 8.15 1c4rD1 GLY 92 HA2 0.02 -0.03 0.42 -0.51 4.01 3.91 1c4rD1 GLY 92 HA3 0.03 0.19 0.95 -0.51 4.01 4.67 1c4rD1 GLY 93 H 0.07 0.49 -0.07 -0.55 8.43 8.37 1c4rD1 GLY 93 HA2 0.16 0.09 0.39 -0.51 4.01 4.14 1c4rD1 GLY 93 HA3 0.10 0.03 0.45 -0.51 4.01 4.08 1c4rD1 GLY 94 H 0.34 0.18 0.23 -0.55 8.43 8.63 1c4rD1 GLY 94 HA2 0.08 0.14 0.79 -0.51 4.01 4.52 1c4rD1 GLY 94 HA3 0.09 0.02 0.15 -0.51 4.01 3.76 1c4rD1 GLN 95 H 0.06 0.49 0.27 -0.55 8.47 8.73 1c4rD1 GLN 95 HA 0.22 0.31 0.81 -0.75 4.36 4.94 1c4rD1 GLN 95 HB2 0.08 0.05 -0.40 -0.04 2.15 1.83 1c4rD1 GLN 95 HB3 0.04 -0.02 -0.08 -0.04 2.02 1.92 1c4rD1 GLN 95 HG2 0.03 0.03 -0.33 -0.04 2.40 2.09 1c4rD1 GLN 95 HG3 0.05 0.03 -0.02 -0.04 2.39 2.41 1c4rD1 GLN 95 HE21 0.01 0.01 -0.11 -0.04 6.97 6.84 1c4rD1 GLN 95 HE22 0.01 0.05 -0.15 -0.04 7.69 7.55 1c4rD1 ILE 96 H 0.10 0.59 0.38 -0.55 8.25 8.76 1c4rD1 ILE 96 HA -0.05 0.27 0.98 -0.75 4.18 4.62 1c4rD1 ILE 96 HB -0.01 -0.08 0.17 -0.04 1.89 1.93 1c4rD1 ILE 96 HG12 -0.24 0.08 -0.09 -0.04 1.49 1.20 1c4rD1 ILE 96 HG13 -0.06 -0.04 -0.17 -0.04 1.21 0.90 1c4rD1 ILE 96 HG23 -0.13 -0.00 -0.15 -0.04 0.93 0.61 1c4rD1 ILE 96 HD13 -0.79 -0.01 -0.11 -0.04 0.88 -0.06 1c4rD1 THR 97 H -0.03 0.68 0.35 -0.55 8.28 8.72 1c4rD1 THR 97 HA -0.02 0.30 1.31 -0.75 4.39 5.23 1c4rD1 THR 97 HB -0.03 0.00 0.12 -0.04 4.32 4.37 1c4rD1 THR 97 HG23 -0.03 0.00 -0.23 -0.04 1.22 0.92 1c4rD1 TYR 98 H 0.01 0.68 0.43 -0.55 8.29 8.85 1c4rD1 TYR 98 HA -0.17 0.30 0.95 -0.75 4.56 4.89 1c4rD1 TYR 98 HB2 -0.23 -0.06 0.00 -0.04 3.06 2.73 1c4rD1 TYR 98 HB3 -0.35 -0.10 0.17 -0.04 2.98 2.66 1c4rD1 TYR 98 HD2 -0.74 -0.05 -0.23 -0.04 7.15 6.09 1c4rD1 TYR 98 HE2 -1.54 -0.02 -0.15 -0.04 6.85 5.10 1c4rD1 LYS 99 H -0.79 0.59 0.24 -0.55 8.42 7.90 1c4rD1 LYS 99 HA -0.16 0.27 1.07 -0.75 4.32 4.75 1c4rD1 LYS 99 HB2 -0.12 -0.07 -0.10 -0.04 1.87 1.54 1c4rD1 LYS 99 HB3 -0.21 -0.00 0.13 -0.04 1.79 1.67 1c4rD1 LYS 99 HG2 -0.06 0.02 -0.13 -0.04 1.46 1.25 1c4rD1 LYS 99 HG3 0.00 0.17 0.08 -0.04 1.46 1.67 1c4rD1 LYS 99 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 1c4rD1 LYS 99 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.51 1c4rD1 LYS 99 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1c4rD1 LYS 99 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 1c4rD1 TRP 100 H 0.27 0.29 0.04 -0.55 7.97 8.02 1c4rD1 TRP 100 HA -0.12 0.02 0.45 -0.75 4.62 4.21 1c4rD1 TRP 100 HB2 0.01 0.06 0.08 -0.04 3.23 3.34 1c4rD1 TRP 100 HB3 0.01 0.06 -0.20 -0.04 3.23 3.07 1c4rD1 TRP 100 HD1 0.14 0.00 -0.00 -0.04 7.22 7.31 1c4rD1 TRP 100 HE1 0.08 -0.04 -0.00 -0.04 10.20 10.19 1c4rD1 TRP 100 HE3 0.07 0.02 -0.55 -0.04 7.59 7.09 1c4rD1 TRP 100 HZ2 0.09 -0.00 -0.06 -0.04 7.44 7.42 1c4rD1 TRP 100 HZ3 0.04 -0.03 -0.42 -0.04 7.13 6.68 1c4rD1 TRP 100 HH2 0.20 -0.06 -0.15 -0.04 7.19 7.14 1c4rD1 PRO 101 HA 0.03 0.18 0.63 -0.51 4.44 4.77 1c4rD1 PRO 101 HB2 0.05 -0.08 0.03 -0.04 2.28 2.23 1c4rD1 PRO 101 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 1c4rD1 PRO 101 HG2 0.12 -0.03 0.10 -0.04 2.03 2.19 1c4rD1 PRO 101 HG3 0.06 0.03 0.08 -0.04 2.03 2.17 1c4rD1 PRO 101 HD2 0.20 0.06 0.22 -0.04 3.68 4.11 1c4rD1 PRO 101 HD3 -0.03 0.21 0.13 -0.04 3.65 3.92 1c4rD1 PRO 102 HA 0.03 0.10 0.38 -0.51 4.44 4.43 1c4rD1 PRO 102 HB2 0.01 -0.04 0.09 -0.04 2.28 2.30 1c4rD1 PRO 102 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1c4rD1 PRO 102 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 1c4rD1 PRO 102 HG3 0.02 0.08 0.12 -0.04 2.03 2.21 1c4rD1 PRO 102 HD2 0.02 0.05 0.19 -0.04 3.68 3.90 1c4rD1 PRO 102 HD3 0.02 0.24 0.27 -0.04 3.65 4.13 1c4rD1 ASN 103 H 0.02 0.08 -0.25 -0.55 8.53 7.83 1c4rD1 ASN 103 HA -0.01 0.16 0.62 -0.75 4.76 4.77 1c4rD1 ASN 103 HB2 0.01 0.00 -0.01 -0.04 2.88 2.85 1c4rD1 ASN 103 HB3 0.00 0.01 0.14 -0.04 2.79 2.91 1c4rD1 ASN 103 HD21 0.00 -0.00 -0.00 -0.04 7.03 6.98 1c4rD1 ASN 103 HD22 0.00 0.01 0.01 -0.04 7.74 7.73 1c4rD1 ASP 104 H 0.04 0.74 -0.27 -0.55 8.40 8.36 1c4rD1 ASP 104 HA -0.01 0.21 0.94 -0.75 4.63 5.02 1c4rD1 ASP 104 HB2 0.14 0.02 0.06 -0.04 2.71 2.88 1c4rD1 ASP 104 HB3 0.19 -0.03 0.15 -0.04 2.70 2.97 1c4rD1 ARG 105 H -0.07 0.21 -0.24 -0.55 8.46 7.81 1c4rD1 ARG 105 HA -0.54 0.15 0.48 -0.75 4.34 3.67 1c4rD1 ARG 105 HB2 -0.13 -0.06 0.12 -0.04 1.90 1.79 1c4rD1 ARG 105 HB3 -0.24 -0.04 -0.15 -0.04 1.80 1.32 1c4rD1 ARG 105 HG2 0.00 0.08 -0.04 -0.04 1.67 1.68 1c4rD1 ARG 105 HG3 -0.01 0.03 -0.05 -0.04 1.67 1.61 1c4rD1 ARG 105 HD2 -0.03 -0.00 0.04 -0.04 3.22 3.19 1c4rD1 ARG 105 HD3 -0.05 -0.03 -0.16 -0.04 3.22 2.94 1c4rD1 PRO 106 HA -0.25 0.08 0.52 -0.51 4.44 4.28 1c4rD1 PRO 106 HB2 -0.28 -0.02 -0.00 -0.04 2.28 1.94 1c4rD1 PRO 106 HB3 -0.28 0.07 0.11 -0.04 2.02 1.88 1c4rD1 PRO 106 HG2 -0.83 -0.08 -0.00 -0.04 2.03 1.07 1c4rD1 PRO 106 HG3 -0.73 0.02 0.05 -0.04 2.03 1.33 1c4rD1 PRO 106 HD2 -1.71 0.25 0.27 -0.04 3.68 2.44 1c4rD1 PRO 106 HD3 -1.61 0.30 0.35 -0.04 3.65 2.64 1c4rD1 SER 107 H -0.17 0.33 0.24 -0.55 8.46 8.31 1c4rD1 SER 107 HA -0.19 0.32 0.85 -0.75 4.49 4.72 1c4rD1 SER 107 HB2 -0.09 0.02 0.12 -0.04 3.95 3.96 1c4rD1 SER 107 HB3 -0.06 -0.01 -0.03 -0.04 3.93 3.79 1c4rD1 THR 108 H -0.03 0.49 0.24 -0.55 8.28 8.43 1c4rD1 THR 108 HA -0.03 0.18 1.05 -0.75 4.39 4.83 1c4rD1 THR 108 HB -0.02 0.06 0.13 -0.04 4.32 4.44 1c4rD1 THR 108 HG23 -0.10 -0.01 -0.25 -0.04 1.22 0.82 1c4rD1 ARG 109 H -0.01 0.14 0.24 -0.55 8.46 8.28 1c4rD1 ARG 109 HA 0.02 0.49 0.99 -0.75 4.34 5.09 1c4rD1 ARG 109 HB2 -0.01 -0.02 0.14 -0.04 1.90 1.98 1c4rD1 ARG 109 HB3 0.00 -0.02 0.15 -0.04 1.80 1.89 1c4rD1 ARG 109 HG2 0.01 0.03 -0.18 -0.04 1.67 1.49 1c4rD1 ARG 109 HG3 -0.00 -0.02 -0.07 -0.04 1.67 1.54 1c4rD1 ARG 109 HD2 0.00 0.01 0.01 -0.04 3.22 3.19 1c4rD1 ARG 109 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 1c4rD1 ALA 110 H -0.01 0.07 0.12 -0.55 8.40 8.04 1c4rD1 ALA 110 HA -0.05 0.32 0.88 -0.75 4.34 4.73 1c4rD1 ALA 110 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.39 1c4rD1 ASP 111 H -0.09 0.49 0.37 -0.55 8.40 8.63 1c4rD1 ASP 111 HA -0.06 0.15 0.93 -0.75 4.63 4.89 1c4rD1 ASP 111 HB2 0.12 -0.01 -0.03 -0.04 2.71 2.75 1c4rD1 ASP 111 HB3 0.23 -0.00 -0.06 -0.04 2.70 2.83 1c4rD1 ARG 112 H -0.09 0.17 0.20 -0.55 8.46 8.19 1c4rD1 ARG 112 HA -0.00 0.35 0.99 -0.75 4.34 4.93 1c4rD1 ARG 112 HB2 0.12 -0.13 0.12 -0.04 1.90 1.97 1c4rD1 ARG 112 HB3 0.12 0.05 0.02 -0.04 1.80 1.95 1c4rD1 ARG 112 HG2 -0.04 0.06 0.01 -0.04 1.67 1.66 1c4rD1 ARG 112 HG3 -0.05 0.06 -0.35 -0.04 1.67 1.29 1c4rD1 ARG 112 HD2 0.04 -0.06 -0.07 -0.04 3.22 3.10 1c4rD1 ARG 112 HD3 -0.02 0.03 -0.06 -0.04 3.22 3.12 1c4rD1 LEU 113 H 0.20 0.75 0.33 -0.55 8.37 9.10 1c4rD1 LEU 113 HA 0.32 0.37 1.19 -0.75 4.35 5.48 1c4rD1 LEU 113 HB2 0.47 -0.04 -0.08 -0.04 1.64 1.95 1c4rD1 LEU 113 HB3 0.38 -0.03 0.07 -0.04 1.64 2.02 1c4rD1 LEU 113 HG 0.13 0.04 -0.31 -0.04 1.64 1.46 1c4rD1 LEU 113 HD13 0.11 0.01 -0.07 -0.04 0.93 0.94 1c4rD1 LEU 113 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.66 1c4rD1 ALA 114 H 0.25 0.65 0.45 -0.55 8.40 9.20 1c4rD1 ALA 114 HA 0.10 0.37 1.13 -0.75 4.34 5.18 1c4rD1 ALA 114 HB3 0.07 -0.02 0.07 -0.04 1.41 1.49 1c4rD1 ILE 115 H 0.07 0.55 0.38 -0.55 8.25 8.70 1c4rD1 ILE 115 HA 0.09 0.21 0.45 -0.75 4.18 4.18 1c4rD1 ILE 115 HB 0.05 -0.00 -0.23 -0.04 1.89 1.67 1c4rD1 ILE 115 HG12 0.08 0.22 -0.00 -0.04 1.49 1.74 1c4rD1 ILE 115 HG13 0.08 0.04 0.04 -0.04 1.21 1.33 1c4rD1 ILE 115 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 1c4rD1 ILE 115 HD13 -0.04 -0.05 -0.08 -0.04 0.88 0.67 1c4rD1 GLY 116 H 0.11 0.83 0.36 -0.55 8.43 9.18 1c4rD1 GLY 116 HA2 -0.23 0.26 1.19 -0.51 4.01 4.72 1c4rD1 GLY 116 HA3 0.08 0.02 0.37 -0.51 4.01 3.97 1c4rD1 PHE 117 H -0.69 0.64 0.43 -0.55 8.34 8.18 1c4rD1 PHE 117 HA 0.11 0.35 0.76 -0.75 4.62 5.09 1c4rD1 PHE 117 HB2 0.03 0.02 0.06 -0.04 3.15 3.22 1c4rD1 PHE 117 HB3 -0.11 -0.03 -0.28 -0.04 3.06 2.60 1c4rD1 PHE 117 HD2 0.06 -0.00 -0.33 -0.04 7.28 6.96 1c4rD1 PHE 117 HE2 0.02 0.05 -0.19 -0.04 7.38 7.23 1c4rD1 PHE 117 HZ -0.07 -0.03 -0.10 -0.04 7.32 7.08 1c4rD1 SER 118 H 0.46 0.49 0.30 -0.55 8.46 9.16 1c4rD1 SER 118 HA 0.11 0.27 0.58 -0.75 4.49 4.70 1c4rD1 SER 118 HB2 0.11 0.14 -0.20 -0.04 3.95 3.95 1c4rD1 SER 118 HB3 0.09 0.02 -0.31 -0.04 3.93 3.68 1c4rD1 THR 119 H 0.25 0.36 0.23 -0.55 8.28 8.57 1c4rD1 THR 119 HA 0.04 0.13 0.63 -0.75 4.39 4.44 1c4rD1 THR 119 HB 0.04 0.15 -0.03 -0.04 4.32 4.43 1c4rD1 THR 119 HG23 0.37 -0.00 -0.23 -0.04 1.22 1.31 1c4rD1 VAL 120 H -0.01 0.16 0.22 -0.55 8.24 8.06 1c4rD1 VAL 120 HA 0.07 0.42 0.94 -0.75 4.13 4.81 1c4rD1 VAL 120 HB 0.03 0.04 0.15 -0.04 2.12 2.30 1c4rD1 VAL 120 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.73 1c4rD1 VAL 120 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 1c4rD1 GLN 121 H -0.02 -0.02 0.11 -0.55 8.47 7.99 1c4rD1 GLN 121 HA -0.01 0.06 0.48 -0.75 4.36 4.14 1c4rD1 GLN 121 HB2 -0.03 -0.03 -0.00 -0.04 2.15 2.05 1c4rD1 GLN 121 HB3 -0.02 0.10 0.03 -0.04 2.02 2.10 1c4rD1 GLN 121 HG2 -0.06 0.02 0.10 -0.04 2.40 2.42 1c4rD1 GLN 121 HG3 -0.11 -0.10 0.15 -0.04 2.39 2.29 1c4rD1 GLN 121 HE21 -0.07 0.55 0.24 -0.04 6.97 7.64 1c4rD1 GLN 121 HE22 -0.05 -0.07 0.06 -0.04 7.69 7.59 1c4rD1 LYS 122 H -0.00 0.12 0.22 -0.55 8.42 8.20 1c4rD1 LYS 122 HA 0.01 0.10 0.62 -0.75 4.32 4.29 1c4rD1 LYS 122 HB2 -0.01 0.02 0.15 -0.04 1.87 1.99 1c4rD1 LYS 122 HB3 -0.04 -0.08 0.04 -0.04 1.79 1.67 1c4rD1 LYS 122 HG2 -0.00 0.08 0.03 -0.04 1.46 1.52 1c4rD1 LYS 122 HG3 -0.02 0.02 0.02 -0.04 1.46 1.45 1c4rD1 LYS 122 HD2 -0.03 -0.06 -0.10 -0.04 1.69 1.46 1c4rD1 LYS 122 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 1c4rD1 LYS 122 HE2 0.01 0.06 -0.03 -0.04 2.99 2.99 1c4rD1 LYS 122 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1c4rD1 GLU 123 H 0.00 0.10 0.09 -0.55 8.60 8.25 1c4rD1 GLU 123 HA 0.04 0.37 0.86 -0.75 4.29 4.80 1c4rD1 GLU 123 HB2 0.02 0.01 0.01 -0.04 2.09 2.09 1c4rD1 GLU 123 HB3 0.04 0.08 0.04 -0.04 1.99 2.11 1c4rD1 GLU 123 HG2 -0.00 -0.17 -0.24 -0.04 2.34 1.88 1c4rD1 GLU 123 HG3 0.03 0.06 -0.03 -0.04 2.34 2.36 1c4rD1 ALA 124 H 0.04 0.52 0.23 -0.55 8.40 8.64 1c4rD1 ALA 124 HA 0.04 0.15 0.28 -0.75 4.34 4.05 1c4rD1 ALA 124 HB3 0.12 0.08 -0.09 -0.04 1.41 1.47 1c4rD1 VAL 125 H 0.04 0.64 0.16 -0.55 8.24 8.52 1c4rD1 VAL 125 HA 0.05 0.14 0.95 -0.75 4.13 4.52 1c4rD1 VAL 125 HB 0.00 -0.02 0.14 -0.04 2.12 2.21 1c4rD1 VAL 125 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.72 1c4rD1 VAL 125 HG23 0.03 0.01 -0.11 -0.04 0.95 0.84 1c4rD1 LEU 126 H -0.11 0.49 0.23 -0.55 8.37 8.43 1c4rD1 LEU 126 HA -0.33 0.13 0.82 -0.75 4.35 4.22 1c4rD1 LEU 126 HB2 -0.29 0.01 -0.03 -0.04 1.64 1.28 1c4rD1 LEU 126 HB3 -0.57 -0.01 -0.04 -0.04 1.64 0.97 1c4rD1 LEU 126 HG -0.32 0.02 -0.23 -0.04 1.64 1.07 1c4rD1 LEU 126 HD13 -0.72 0.01 -0.19 -0.04 0.93 -0.01 1c4rD1 LEU 126 HD23 -0.14 -0.04 -0.41 -0.04 0.89 0.25 1c4rD1 VAL 127 H -0.14 0.38 0.27 -0.55 8.24 8.20 1c4rD1 VAL 127 HA -0.11 0.27 1.02 -0.75 4.13 4.55 1c4rD1 VAL 127 HB -0.12 -0.05 -0.00 -0.04 2.12 1.91 1c4rD1 VAL 127 HG13 -0.12 0.01 -0.19 -0.04 0.97 0.63 1c4rD1 VAL 127 HG23 -0.12 -0.01 -0.23 -0.04 0.95 0.55 1c4rD1 ARG 128 H -0.06 0.53 0.32 -0.55 8.46 8.70 1c4rD1 ARG 128 HA -0.01 0.34 1.18 -0.75 4.34 5.09 1c4rD1 ARG 128 HB2 -0.01 -0.02 -0.14 -0.04 1.90 1.69 1c4rD1 ARG 128 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.75 1c4rD1 ARG 128 HG2 0.05 -0.04 -0.34 -0.04 1.67 1.30 1c4rD1 ARG 128 HG3 0.09 0.15 0.00 -0.04 1.67 1.87 1c4rD1 ARG 128 HD2 -0.03 -0.02 -0.09 -0.04 3.22 3.05 1c4rD1 ARG 128 HD3 -0.03 -0.06 -0.12 -0.04 3.22 2.97 1c4rD1 VAL 129 H 0.07 0.79 0.42 -0.55 8.24 8.98 1c4rD1 VAL 129 HA 0.10 0.33 1.21 -0.75 4.13 5.01 1c4rD1 VAL 129 HB 0.31 -0.08 0.17 -0.04 2.12 2.47 1c4rD1 VAL 129 HG13 0.23 0.03 -0.11 -0.04 0.97 1.08 1c4rD1 VAL 129 HG23 -0.43 -0.02 -0.08 -0.04 0.95 0.38 1c4rD1 ASP 130 H 0.18 0.46 0.33 -0.55 8.40 8.82 1c4rD1 ASP 130 HA 0.29 0.23 1.14 -0.75 4.63 5.54 1c4rD1 ASP 130 HB2 0.11 -0.09 0.08 -0.04 2.71 2.77 1c4rD1 ASP 130 HB3 0.11 0.24 0.01 -0.04 2.70 3.02 1c4rD1 SER 131 H 0.26 0.46 0.22 -0.55 8.46 8.85 1c4rD1 SER 131 HA -0.01 0.16 0.55 -0.75 4.49 4.42 1c4rD1 SER 131 HB2 0.08 -0.02 0.10 -0.04 3.95 4.06 1c4rD1 SER 131 HB3 0.27 -0.07 0.05 -0.04 3.93 4.14 1c4rD1 SER 132 H -0.00 0.39 0.27 -0.55 8.46 8.57 1c4rD1 SER 132 HA 0.04 0.03 0.40 -0.75 4.49 4.20 1c4rD1 SER 132 HB2 0.01 -0.06 0.15 -0.04 3.95 4.01 1c4rD1 SER 132 HB3 0.01 0.03 0.11 -0.04 3.93 4.04 1c4rD1 SER 133 H 0.02 0.06 0.15 -0.55 8.46 8.15 1c4rD1 SER 133 HA 0.03 0.08 0.42 -0.75 4.49 4.27 1c4rD1 SER 133 HB2 0.01 -0.02 0.11 -0.04 3.95 4.02 1c4rD1 SER 133 HB3 0.01 0.01 -0.01 -0.04 3.93 3.91 1c4rD1 GLY 134 H 0.02 0.15 0.10 -0.55 8.43 8.16 1c4rD1 GLY 134 HA2 0.02 -0.03 0.37 -0.51 4.01 3.86 1c4rD1 GLY 134 HA3 0.02 0.17 0.76 -0.51 4.01 4.44 1c4rD1 LEU 135 H 0.04 0.47 -0.41 -0.55 8.37 7.92 1c4rD1 LEU 135 HA 0.05 0.08 0.70 -0.75 4.35 4.42 1c4rD1 LEU 135 HB2 0.07 0.20 -0.02 -0.04 1.64 1.85 1c4rD1 LEU 135 HB3 0.08 -0.18 0.04 -0.04 1.64 1.54 1c4rD1 LEU 135 HG 0.03 0.04 -0.17 -0.04 1.64 1.50 1c4rD1 LEU 135 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.80 1c4rD1 LEU 135 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.82 1c4rD1 GLY 136 H 0.07 0.10 0.14 -0.55 8.43 8.19 1c4rD1 GLY 136 HA2 0.10 0.22 0.66 -0.51 4.01 4.48 1c4rD1 GLY 136 HA3 0.08 -0.00 0.29 -0.51 4.01 3.87 1c4rD1 ASP 137 H 0.14 -0.01 -0.17 -0.55 8.40 7.82 1c4rD1 ASP 137 HA 0.04 0.15 0.45 -0.75 4.63 4.51 1c4rD1 ASP 137 HB2 0.33 0.06 0.11 -0.04 2.71 3.18 1c4rD1 ASP 137 HB3 0.36 0.03 0.09 -0.04 2.70 3.15 1c4rD1 TYR 138 H -0.35 0.46 0.44 -0.55 8.29 8.29 1c4rD1 TYR 138 HA 0.14 0.18 0.63 -0.75 4.56 4.75 1c4rD1 TYR 138 HB2 0.04 0.03 0.15 -0.04 3.06 3.24 1c4rD1 TYR 138 HB3 0.05 0.11 -0.27 -0.04 2.98 2.84 1c4rD1 TYR 138 HD2 -0.02 0.14 -0.24 -0.04 7.15 7.00 1c4rD1 TYR 138 HE2 -0.03 -0.00 -0.16 -0.04 6.85 6.62 1c4rD1 LEU 139 H 0.18 0.60 0.36 -0.55 8.37 8.98 1c4rD1 LEU 139 HA -0.19 0.20 0.98 -0.75 4.35 4.59 1c4rD1 LEU 139 HB2 -0.28 0.05 -0.02 -0.04 1.64 1.35 1c4rD1 LEU 139 HB3 -0.00 -0.03 0.04 -0.04 1.64 1.61 1c4rD1 LEU 139 HG -0.06 -0.08 -0.15 -0.04 1.64 1.30 1c4rD1 LEU 139 HD13 -0.40 0.03 -0.21 -0.04 0.93 0.30 1c4rD1 LEU 139 HD23 0.22 -0.00 -0.14 -0.04 0.89 0.93 1c4rD1 GLU 140 H -0.04 0.73 0.39 -0.55 8.60 9.14 1c4rD1 GLU 140 HA -0.03 0.27 1.24 -0.75 4.29 5.01 1c4rD1 GLU 140 HB2 0.17 -0.02 -0.09 -0.04 2.09 2.11 1c4rD1 GLU 140 HB3 0.15 -0.02 0.12 -0.04 1.99 2.20 1c4rD1 GLU 140 HG2 0.05 0.02 -0.20 -0.04 2.34 2.17 1c4rD1 GLU 140 HG3 0.02 -0.00 0.03 -0.04 2.34 2.35 1c4rD1 LEU 141 H -0.13 0.77 0.43 -0.55 8.37 8.90 1c4rD1 LEU 141 HA -0.35 0.24 1.03 -0.75 4.35 4.52 1c4rD1 LEU 141 HB2 -0.19 0.02 -0.00 -0.04 1.64 1.43 1c4rD1 LEU 141 HB3 -0.16 -0.14 0.23 -0.04 1.64 1.53 1c4rD1 LEU 141 HG -0.22 -0.04 -0.23 -0.04 1.64 1.10 1c4rD1 LEU 141 HD13 -0.17 0.06 -0.05 -0.04 0.93 0.73 1c4rD1 LEU 141 HD23 -0.13 -0.01 -0.13 -0.04 0.89 0.58 1c4rD1 HIS 142 H -0.45 0.83 0.42 -0.55 8.41 8.66 1c4rD1 HIS 142 HA -0.10 -0.05 0.86 -0.75 4.63 4.59 1c4rD1 HIS 142 HB2 -0.03 0.18 0.11 -0.04 3.26 3.49 1c4rD1 HIS 142 HB3 -0.05 -0.06 -0.18 -0.04 3.20 2.86 1c4rD1 HIS 142 HD2 -0.01 -0.01 -0.42 -0.04 6.97 6.48 1c4rD1 HIS 142 HE1 -0.02 -0.02 -0.18 -0.04 7.75 7.49 1c4rD1 ILE 143 H 0.09 0.85 0.33 -0.55 8.25 8.97 1c4rD1 ILE 143 HA 0.07 0.44 0.86 -0.75 4.18 4.80 1c4rD1 ILE 143 HB 0.04 -0.07 -0.15 -0.04 1.89 1.68 1c4rD1 ILE 143 HG12 -0.12 0.02 -0.35 -0.04 1.49 1.00 1c4rD1 ILE 143 HG13 -0.14 -0.10 -0.40 -0.04 1.21 0.52 1c4rD1 ILE 143 HG23 0.04 0.06 -0.45 -0.04 0.93 0.53 1c4rD1 ILE 143 HD13 -0.03 0.01 -0.29 -0.04 0.88 0.52 1c4rD1 HIS 144 H 0.12 0.68 0.20 -0.55 8.41 8.86 1c4rD1 HIS 144 HA -0.04 0.07 0.84 -0.75 4.63 4.75 1c4rD1 HIS 144 HB2 -0.16 0.02 -0.15 -0.04 3.26 2.93 1c4rD1 HIS 144 HB3 -0.03 0.02 0.01 -0.04 3.20 3.17 1c4rD1 HIS 144 HD2 -0.02 0.00 -0.12 -0.04 6.97 6.78 1c4rD1 HIS 144 HE1 -0.04 -0.00 -0.03 -0.04 7.75 7.64 1c4rD1 GLN 145 H -0.26 0.17 0.12 -0.55 8.47 7.96 1c4rD1 GLN 145 HA -0.15 -0.01 0.35 -0.75 4.36 3.80 1c4rD1 GLN 145 HB2 -0.19 0.14 0.07 -0.04 2.15 2.12 1c4rD1 GLN 145 HB3 -0.15 0.01 0.17 -0.04 2.02 2.01 1c4rD1 GLN 145 HG2 -0.46 -0.00 0.03 -0.04 2.40 1.93 1c4rD1 GLN 145 HG3 -1.34 -0.05 -0.25 -0.04 2.39 0.70 1c4rD1 GLN 145 HE21 -0.05 0.01 -0.02 -0.04 6.97 6.87 1c4rD1 GLN 145 HE22 -0.14 -0.01 -0.01 -0.04 7.69 7.49 1c4rD1 GLY 146 H -0.02 0.47 -0.01 -0.55 8.43 8.33 1c4rD1 GLY 146 HA2 0.04 0.09 0.30 -0.51 4.01 3.93 1c4rD1 GLY 146 HA3 0.02 0.03 0.46 -0.51 4.01 4.01 1c4rD1 LYS 147 H 0.03 0.40 -0.51 -0.55 8.42 7.79 1c4rD1 LYS 147 HA 0.08 0.17 1.14 -0.75 4.32 4.95 1c4rD1 LYS 147 HB2 0.08 -0.03 -0.01 -0.04 1.87 1.86 1c4rD1 LYS 147 HB3 0.08 0.25 0.07 -0.04 1.79 2.16 1c4rD1 LYS 147 HG2 0.02 0.18 -0.18 -0.04 1.46 1.44 1c4rD1 LYS 147 HG3 0.04 -0.07 -0.03 -0.04 1.46 1.36 1c4rD1 LYS 147 HD2 0.07 -0.01 -0.11 -0.04 1.69 1.60 1c4rD1 LYS 147 HD3 0.06 -0.01 -0.35 -0.04 1.68 1.33 1c4rD1 LYS 147 HE2 0.01 0.07 -0.01 -0.04 2.99 3.02 1c4rD1 LYS 147 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 1c4rD1 ILE 148 H 0.08 0.21 0.21 -0.55 8.25 8.20 1c4rD1 ILE 148 HA -0.02 0.25 0.74 -0.75 4.18 4.39 1c4rD1 ILE 148 HB -0.04 -0.01 -0.00 -0.04 1.89 1.79 1c4rD1 ILE 148 HG12 -0.07 -0.04 -0.09 -0.04 1.49 1.25 1c4rD1 ILE 148 HG13 -0.09 0.03 -0.08 -0.04 1.21 1.03 1c4rD1 ILE 148 HG23 0.05 -0.00 0.04 -0.04 0.93 0.97 1c4rD1 ILE 148 HD13 -0.44 0.03 -0.16 -0.04 0.88 0.26 1c4rD1 GLY 149 H -0.04 0.65 0.46 -0.55 8.43 8.95 1c4rD1 GLY 149 HA2 -0.00 0.02 0.62 -0.51 4.01 4.14 1c4rD1 GLY 149 HA3 0.05 0.04 0.40 -0.51 4.01 4.00 1c4rD1 VAL 150 H -0.07 0.69 0.41 -0.55 8.24 8.73 1c4rD1 VAL 150 HA -0.47 0.31 1.22 -0.75 4.13 4.43 1c4rD1 VAL 150 HB -0.25 -0.02 0.08 -0.04 2.12 1.89 1c4rD1 VAL 150 HG13 -0.88 0.02 -0.15 -0.04 0.97 -0.09 1c4rD1 VAL 150 HG23 -0.34 -0.03 -0.15 -0.04 0.95 0.38 1c4rD1 LYS 151 H -0.22 0.52 0.37 -0.55 8.42 8.54 1c4rD1 LYS 151 HA -0.06 0.35 1.07 -0.75 4.32 4.94 1c4rD1 LYS 151 HB2 0.18 -0.02 -0.07 -0.04 1.87 1.92 1c4rD1 LYS 151 HB3 0.22 -0.06 0.08 -0.04 1.79 1.99 1c4rD1 LYS 151 HG2 0.08 0.00 -0.19 -0.04 1.46 1.31 1c4rD1 LYS 151 HG3 -0.04 0.07 -0.10 -0.04 1.46 1.35 1c4rD1 LYS 151 HD2 0.14 -0.02 -0.10 -0.04 1.69 1.67 1c4rD1 LYS 151 HD3 0.10 -0.02 -0.11 -0.04 1.68 1.61 1c4rD1 LYS 151 HE2 -0.00 0.00 -0.17 -0.04 2.99 2.78 1c4rD1 LYS 151 HE3 0.05 -0.01 -0.12 -0.04 2.99 2.87 1c4rD1 PHE 152 H -0.42 0.72 0.40 -0.55 8.34 8.48 1c4rD1 PHE 152 HA -0.73 0.22 0.80 -0.75 4.62 4.16 1c4rD1 PHE 152 HB2 -0.44 0.08 0.22 -0.04 3.15 2.97 1c4rD1 PHE 152 HB3 -0.35 -0.07 -0.06 -0.04 3.06 2.53 1c4rD1 PHE 152 HD2 -0.18 -0.05 -0.27 -0.04 7.28 6.74 1c4rD1 PHE 152 HE2 0.04 0.01 -0.18 -0.04 7.38 7.21 1c4rD1 PHE 152 HZ 0.00 0.12 -0.25 -0.04 7.32 7.15 1c4rD1 ASN 153 H -0.50 0.65 0.34 -0.55 8.53 8.47 1c4rD1 ASN 153 HA -0.27 0.21 0.68 -0.75 4.76 4.63 1c4rD1 ASN 153 HB2 -0.33 0.02 -0.27 -0.04 2.88 2.26 1c4rD1 ASN 153 HB3 -0.35 0.05 0.08 -0.04 2.79 2.52 1c4rD1 ASN 153 HD21 -0.01 0.13 -0.21 -0.04 7.03 6.89 1c4rD1 ASN 153 HD22 -0.02 -0.06 -0.25 -0.04 7.74 7.37 1c4rD1 VAL 154 H -0.04 0.20 -0.03 -0.55 8.24 7.81 1c4rD1 VAL 154 HA -0.01 0.18 0.90 -0.75 4.13 4.44 1c4rD1 VAL 154 HB 0.07 0.18 -0.08 -0.04 2.12 2.25 1c4rD1 VAL 154 HG13 -0.00 -0.00 -0.31 -0.04 0.97 0.61 1c4rD1 VAL 154 HG23 0.09 -0.00 -0.21 -0.04 0.95 0.78 1c4rD1 GLY 155 H -0.01 0.19 -0.24 -0.55 8.43 7.82 1c4rD1 GLY 155 HA2 0.02 0.01 0.33 -0.51 4.01 3.86 1c4rD1 GLY 155 HA3 0.02 0.20 0.92 -0.51 4.01 4.64 1c4rD1 THR 156 H -0.00 0.08 -0.28 -0.55 8.28 7.53 1c4rD1 THR 156 HA -0.01 0.10 0.50 -0.75 4.39 4.23 1c4rD1 THR 156 HB -0.03 0.08 0.16 -0.04 4.32 4.49 1c4rD1 THR 156 HG23 -0.02 -0.00 0.14 -0.04 1.22 1.29 1c4rD1 ASP 157 H -0.05 0.08 0.10 -0.55 8.40 7.98 1c4rD1 ASP 157 HA -0.04 0.25 0.82 -0.75 4.63 4.91 1c4rD1 ASP 157 HB2 -0.07 0.03 0.04 -0.04 2.71 2.67 1c4rD1 ASP 157 HB3 -0.05 -0.01 0.17 -0.04 2.70 2.76 1c4rD1 ASP 158 H -0.07 0.10 0.15 -0.55 8.40 8.04 1c4rD1 ASP 158 HA -0.20 0.21 0.62 -0.75 4.63 4.51 1c4rD1 ASP 158 HB2 -0.05 -0.06 0.15 -0.04 2.71 2.71 1c4rD1 ASP 158 HB3 -0.07 0.02 -0.12 -0.04 2.70 2.49 1c4rD1 ILE 159 H -0.56 0.82 0.44 -0.55 8.25 8.40 1c4rD1 ILE 159 HA -0.25 0.12 0.91 -0.75 4.18 4.21 1c4rD1 ILE 159 HB -1.72 -0.02 0.06 -0.04 1.89 0.17 1c4rD1 ILE 159 HG12 -0.22 -0.01 -0.09 -0.04 1.49 1.13 1c4rD1 ILE 159 HG13 -0.36 0.03 -0.46 -0.04 1.21 0.39 1c4rD1 ILE 159 HG23 -0.20 0.01 -0.17 -0.04 0.93 0.53 1c4rD1 ILE 159 HD13 -0.17 0.00 -0.05 -0.04 0.88 0.63 1c4rD1 ALA 160 H -0.11 0.23 0.18 -0.55 8.40 8.16 1c4rD1 ALA 160 HA -0.04 0.36 1.17 -0.75 4.34 5.07 1c4rD1 ALA 160 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.30 1c4rD1 ILE 161 H 0.05 0.71 0.34 -0.55 8.25 8.80 1c4rD1 ILE 161 HA 0.06 0.12 0.76 -0.75 4.18 4.37 1c4rD1 ILE 161 HB 0.13 0.06 -0.24 -0.04 1.89 1.80 1c4rD1 ILE 161 HG12 0.10 -0.01 -0.25 -0.04 1.49 1.28 1c4rD1 ILE 161 HG13 0.07 0.02 -0.03 -0.04 1.21 1.23 1c4rD1 ILE 161 HG23 0.25 -0.01 -0.09 -0.04 0.93 1.03 1c4rD1 ILE 161 HD13 0.08 0.01 -0.35 -0.04 0.88 0.57 1c4rD1 GLU 162 H 0.07 0.27 0.17 -0.55 8.60 8.56 1c4rD1 GLU 162 HA 0.07 0.10 0.85 -0.75 4.29 4.56 1c4rD1 GLU 162 HB2 0.09 0.06 -0.02 -0.04 2.09 2.17 1c4rD1 GLU 162 HB3 0.08 -0.08 -0.30 -0.04 1.99 1.65 1c4rD1 GLU 162 HG2 0.07 -0.11 -0.37 -0.04 2.34 1.90 1c4rD1 GLU 162 HG3 0.09 0.15 -0.52 -0.04 2.34 2.01 1c4rD1 GLU 163 H 0.09 0.68 0.24 -0.55 8.60 9.06 1c4rD1 GLU 163 HA 0.12 0.08 0.80 -0.75 4.29 4.54 1c4rD1 GLU 163 HB2 0.13 -0.02 0.04 -0.04 2.09 2.20 1c4rD1 GLU 163 HB3 0.13 0.05 0.25 -0.04 1.99 2.39 1c4rD1 GLU 163 HG2 0.39 -0.02 0.03 -0.04 2.34 2.70 1c4rD1 GLU 163 HG3 0.38 0.03 -0.09 -0.04 2.34 2.63 1c4rD1 SER 164 H 0.09 0.19 0.08 -0.55 8.46 8.27 1c4rD1 SER 164 HA 0.07 0.25 0.80 -0.75 4.49 4.85 1c4rD1 SER 164 HB2 0.04 0.01 0.00 -0.04 3.95 3.96 1c4rD1 SER 164 HB3 0.04 0.02 0.05 -0.04 3.93 4.00 1c4rD1 ASN 165 H 0.06 0.09 -0.04 -0.55 8.53 8.09 1c4rD1 ASN 165 HA -0.02 0.22 0.77 -0.75 4.76 4.97 1c4rD1 ASN 165 HB2 -0.09 0.02 0.09 -0.04 2.88 2.85 1c4rD1 ASN 165 HB3 -0.08 0.02 0.20 -0.04 2.79 2.89 1c4rD1 ASN 165 HD21 0.03 0.03 0.04 -0.04 7.03 7.08 1c4rD1 ASN 165 HD22 0.03 0.03 0.06 -0.04 7.74 7.82 1c4rD1 ALA 166 H 0.07 0.18 -0.64 -0.55 8.40 7.47 1c4rD1 ALA 166 HA -0.07 -0.00 0.43 -0.75 4.34 3.94 1c4rD1 ALA 166 HB3 -0.41 0.07 -0.02 -0.04 1.41 1.01 1c4rD1 ILE 167 H 0.04 0.09 0.10 -0.55 8.25 7.93 1c4rD1 ILE 167 HA 0.09 0.44 0.60 -0.75 4.18 4.57 1c4rD1 ILE 167 HB 0.07 -0.02 0.17 -0.04 1.89 2.06 1c4rD1 ILE 167 HG12 0.10 -0.07 -0.35 -0.04 1.49 1.13 1c4rD1 ILE 167 HG13 0.06 0.03 -0.05 -0.04 1.21 1.21 1c4rD1 ILE 167 HG23 0.03 0.02 0.05 -0.04 0.93 0.99 1c4rD1 ILE 167 HD13 0.04 -0.02 0.07 -0.04 0.88 0.94 1c4rD1 ILE 168 H 0.12 0.36 0.26 -0.55 8.25 8.45 1c4rD1 ILE 168 HA -0.01 0.17 0.79 -0.75 4.18 4.37 1c4rD1 ILE 168 HB 0.16 -0.02 0.10 -0.04 1.89 2.09 1c4rD1 ILE 168 HG12 0.14 -0.07 -0.00 -0.04 1.49 1.52 1c4rD1 ILE 168 HG13 0.12 0.12 0.13 -0.04 1.21 1.54 1c4rD1 ILE 168 HG23 -0.44 0.04 -0.12 -0.04 0.93 0.37 1c4rD1 ILE 168 HD13 0.15 -0.02 -0.35 -0.04 0.88 0.62 1c4rD1 ASN 169 H 0.14 0.13 0.03 -0.55 8.53 8.27 1c4rD1 ASN 169 HA 0.22 0.27 0.77 -0.75 4.76 5.27 1c4rD1 ASN 169 HB2 0.09 -0.06 -0.25 -0.04 2.88 2.62 1c4rD1 ASN 169 HB3 0.11 -0.03 -0.04 -0.04 2.79 2.79 1c4rD1 ASN 169 HD21 0.03 -0.07 -0.06 -0.04 7.03 6.89 1c4rD1 ASN 169 HD22 0.04 0.26 -0.36 -0.04 7.74 7.64 1c4rD1 ASP 170 H 0.23 0.20 -0.56 -0.55 8.40 7.72 1c4rD1 ASP 170 HA 0.09 0.17 0.65 -0.75 4.63 4.80 1c4rD1 ASP 170 HB2 0.11 0.02 0.13 -0.04 2.71 2.93 1c4rD1 ASP 170 HB3 0.14 0.02 -0.04 -0.04 2.70 2.77 1c4rD1 GLY 171 H 0.14 0.47 -0.20 -0.55 8.43 8.29 1c4rD1 GLY 171 HA2 0.09 -0.08 0.16 -0.51 4.01 3.66 1c4rD1 GLY 171 HA3 0.06 0.09 0.36 -0.51 4.01 4.02 1c4rD1 LYS 172 H 0.07 -0.00 -0.55 -0.55 8.42 7.38 1c4rD1 LYS 172 HA -0.01 0.13 0.70 -0.75 4.32 4.38 1c4rD1 LYS 172 HB2 -0.04 -0.04 -0.03 -0.04 1.87 1.71 1c4rD1 LYS 172 HB3 -0.16 0.05 0.02 -0.04 1.79 1.66 1c4rD1 LYS 172 HG2 0.03 -0.01 0.00 -0.04 1.46 1.44 1c4rD1 LYS 172 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 1c4rD1 LYS 172 HD2 0.04 -0.01 -0.23 -0.04 1.69 1.46 1c4rD1 LYS 172 HD3 0.07 -0.02 -0.05 -0.04 1.68 1.65 1c4rD1 LYS 172 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.95 1c4rD1 LYS 172 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1c4rD1 TYR 173 H -0.02 0.07 0.15 -0.55 8.29 7.94 1c4rD1 TYR 173 HA -0.27 0.26 0.55 -0.75 4.56 4.35 1c4rD1 TYR 173 HB2 -0.07 0.01 0.07 -0.04 3.06 3.02 1c4rD1 TYR 173 HB3 -0.15 -0.07 0.15 -0.04 2.98 2.87 1c4rD1 TYR 173 HD2 -0.11 -0.02 -0.15 -0.04 7.15 6.83 1c4rD1 TYR 173 HE2 -0.06 -0.01 -0.14 -0.04 6.85 6.60 1c4rD1 HIS 174 H -0.98 0.70 0.50 -0.55 8.41 8.08 1c4rD1 HIS 174 HA -0.52 0.12 0.95 -0.75 4.63 4.43 1c4rD1 HIS 174 HB2 -1.35 0.02 0.08 -0.04 3.26 1.97 1c4rD1 HIS 174 HB3 -0.51 -0.07 0.10 -0.04 3.20 2.68 1c4rD1 HIS 174 HD2 -0.16 0.18 0.08 -0.04 6.97 7.03 1c4rD1 HIS 174 HE1 0.14 -0.03 -0.04 -0.04 7.75 7.78 1c4rD1 VAL 175 H -0.31 0.12 0.30 -0.55 8.24 7.80 1c4rD1 VAL 175 HA -0.24 0.34 1.17 -0.75 4.13 4.65 1c4rD1 VAL 175 HB -0.15 -0.07 0.16 -0.04 2.12 2.01 1c4rD1 VAL 175 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.76 1c4rD1 VAL 175 HG23 -0.15 0.00 -0.12 -0.04 0.95 0.63 1c4rD1 VAL 176 H 0.04 0.67 0.39 -0.55 8.24 8.79 1c4rD1 VAL 176 HA -0.03 0.32 1.24 -0.75 4.13 4.91 1c4rD1 VAL 176 HB 0.18 -0.03 -0.08 -0.04 2.12 2.15 1c4rD1 VAL 176 HG13 0.09 0.02 -0.01 -0.04 0.97 1.03 1c4rD1 VAL 176 HG23 0.02 -0.00 -0.17 -0.04 0.95 0.76 1c4rD1 ARG 177 H 0.00 0.67 0.37 -0.55 8.46 8.94 1c4rD1 ARG 177 HA 0.06 0.24 1.15 -0.75 4.34 5.04 1c4rD1 ARG 177 HB2 -0.02 -0.00 0.11 -0.04 1.90 1.96 1c4rD1 ARG 177 HB3 -0.01 -0.00 -0.02 -0.04 1.80 1.73 1c4rD1 ARG 177 HG2 -0.01 0.00 -0.06 -0.04 1.67 1.56 1c4rD1 ARG 177 HG3 -0.03 -0.04 -0.31 -0.04 1.67 1.25 1c4rD1 ARG 177 HD2 -0.04 0.02 -0.08 -0.04 3.22 3.08 1c4rD1 ARG 177 HD3 -0.05 -0.02 -0.08 -0.04 3.22 3.03 1c4rD1 PHE 178 H 0.16 0.74 0.42 -0.55 8.34 9.10 1c4rD1 PHE 178 HA -0.02 0.37 1.11 -0.75 4.62 5.32 1c4rD1 PHE 178 HB2 -0.02 -0.03 -0.04 -0.04 3.15 3.02 1c4rD1 PHE 178 HB3 0.00 -0.03 0.10 -0.04 3.06 3.09 1c4rD1 PHE 178 HD2 -0.02 -0.04 -0.12 -0.04 7.28 7.06 1c4rD1 PHE 178 HE2 -0.11 -0.04 -0.18 -0.04 7.38 7.01 1c4rD1 PHE 178 HZ -0.83 0.01 -0.18 -0.04 7.32 6.28 1c4rD1 THR 179 H -0.87 0.60 0.37 -0.55 8.28 7.83 1c4rD1 THR 179 HA -0.42 0.28 1.05 -0.75 4.39 4.54 1c4rD1 THR 179 HB -0.27 -0.04 0.01 -0.04 4.32 3.97 1c4rD1 THR 179 HG23 -0.21 -0.01 -0.28 -0.04 1.22 0.68 1c4rD1 ARG 180 H -0.34 0.58 0.35 -0.55 8.46 8.50 1c4rD1 ARG 180 HA -0.39 0.43 1.00 -0.75 4.34 4.63 1c4rD1 ARG 180 HB2 -0.43 -0.03 -0.10 -0.04 1.90 1.30 1c4rD1 ARG 180 HB3 -0.20 -0.20 0.11 -0.04 1.80 1.47 1c4rD1 ARG 180 HG2 -0.18 0.05 -0.25 -0.04 1.67 1.25 1c4rD1 ARG 180 HG3 -0.42 0.12 -0.13 -0.04 1.67 1.21 1c4rD1 ARG 180 HD2 -0.27 0.10 -0.14 -0.04 3.22 2.86 1c4rD1 ARG 180 HD3 -0.98 -0.09 -0.15 -0.04 3.22 1.96 1c4rD1 SER 181 H -0.15 0.62 0.03 -0.55 8.46 8.42 1c4rD1 SER 181 HA -0.06 0.13 0.94 -0.75 4.49 4.74 1c4rD1 SER 181 HB2 -0.07 -0.01 -0.05 -0.04 3.95 3.78 1c4rD1 SER 181 HB3 -0.05 -0.03 0.14 -0.04 3.93 3.94 1c4rD1 GLY 182 H -0.03 0.84 0.27 -0.55 8.43 8.97 1c4rD1 GLY 182 HA2 0.02 0.12 0.49 -0.51 4.01 4.13 1c4rD1 GLY 182 HA3 0.02 -0.06 0.51 -0.51 4.01 3.97 1c4rD1 GLY 183 H 0.04 0.10 0.25 -0.55 8.43 8.28 1c4rD1 GLY 183 HA2 0.14 0.15 0.69 -0.51 4.01 4.48 1c4rD1 GLY 183 HA3 0.07 -0.05 0.32 -0.51 4.01 3.84 1c4rD1 ASN 184 H 0.00 0.44 -0.02 -0.55 8.53 8.41 1c4rD1 ASN 184 HA -0.11 0.28 0.85 -0.75 4.76 5.03 1c4rD1 ASN 184 HB2 -0.09 -0.04 0.13 -0.04 2.88 2.84 1c4rD1 ASN 184 HB3 -0.36 0.01 0.07 -0.04 2.79 2.47 1c4rD1 ASN 184 HD21 0.19 -0.03 0.03 -0.04 7.03 7.18 1c4rD1 ASN 184 HD22 0.12 -0.03 0.04 -0.04 7.74 7.82 1c4rD1 ALA 185 H -0.21 0.57 0.42 -0.55 8.40 8.63 1c4rD1 ALA 185 HA -0.28 0.36 1.08 -0.75 4.34 4.74 1c4rD1 ALA 185 HB3 0.21 -0.01 -0.07 -0.04 1.41 1.49 1c4rD1 THR 186 H -0.40 0.54 0.41 -0.55 8.28 8.28 1c4rD1 THR 186 HA -0.08 0.36 1.01 -0.75 4.39 4.92 1c4rD1 THR 186 HB -0.23 -0.05 0.00 -0.04 4.32 4.00 1c4rD1 THR 186 HG23 -0.10 -0.02 -0.20 -0.04 1.22 0.86 1c4rD1 LEU 187 H 0.01 0.58 0.38 -0.55 8.37 8.80 1c4rD1 LEU 187 HA 0.08 0.36 0.98 -0.75 4.35 5.02 1c4rD1 LEU 187 HB2 0.18 -0.01 -0.17 -0.04 1.64 1.60 1c4rD1 LEU 187 HB3 0.09 -0.04 -0.02 -0.04 1.64 1.62 1c4rD1 LEU 187 HG 0.06 -0.01 -0.17 -0.04 1.64 1.48 1c4rD1 LEU 187 HD13 0.15 0.03 -0.09 -0.04 0.93 0.98 1c4rD1 LEU 187 HD23 0.07 0.01 -0.25 -0.04 0.89 0.68 1c4rD1 GLN 188 H 0.03 0.56 0.31 -0.55 8.47 8.82 1c4rD1 GLN 188 HA 0.02 0.14 0.70 -0.75 4.36 4.47 1c4rD1 GLN 188 HB2 0.01 -0.02 -0.09 -0.04 2.15 2.00 1c4rD1 GLN 188 HB3 -0.02 -0.06 0.00 -0.04 2.02 1.90 1c4rD1 GLN 188 HG2 -0.08 -0.01 -0.60 -0.04 2.40 1.67 1c4rD1 GLN 188 HG3 -0.02 0.12 -0.24 -0.04 2.39 2.21 1c4rD1 GLN 188 HE21 0.02 -0.13 -0.07 -0.04 6.97 6.74 1c4rD1 GLN 188 HE22 0.04 0.68 -0.16 -0.04 7.69 8.21 1c4rD1 VAL 189 H -0.09 0.22 0.09 -0.55 8.24 7.91 1c4rD1 VAL 189 HA -0.24 0.27 1.04 -0.75 4.13 4.45 1c4rD1 VAL 189 HB -0.60 -0.02 0.13 -0.04 2.12 1.58 1c4rD1 VAL 189 HG13 -0.98 0.00 -0.05 -0.04 0.97 -0.10 1c4rD1 VAL 189 HG23 -0.06 -0.01 -0.04 -0.04 0.95 0.80 1c4rD1 ASP 190 H -0.34 0.65 0.39 -0.55 8.40 8.55 1c4rD1 ASP 190 HA -0.23 -0.00 0.43 -0.75 4.63 4.07 1c4rD1 ASP 190 HB2 -1.03 0.02 0.03 -0.04 2.71 1.69 1c4rD1 ASP 190 HB3 -0.21 0.01 0.23 -0.04 2.70 2.68 1c4rD1 SER 191 H -0.19 0.06 0.22 -0.55 8.46 8.00 1c4rD1 SER 191 HA -0.01 0.29 1.06 -0.75 4.49 5.07 1c4rD1 SER 191 HB2 0.09 -0.06 0.09 -0.04 3.95 4.03 1c4rD1 SER 191 HB3 0.09 -0.00 0.18 -0.04 3.93 4.16 1c4rD1 TRP 192 H -0.21 0.37 0.08 -0.55 7.97 7.66 1c4rD1 TRP 192 HA 0.01 0.04 0.47 -0.75 4.62 4.39 1c4rD1 TRP 192 HB2 0.01 -0.01 0.09 -0.04 3.23 3.27 1c4rD1 TRP 192 HB3 0.01 0.01 0.15 -0.04 3.23 3.36 1c4rD1 TRP 192 HD1 0.02 -0.05 -0.13 -0.04 7.22 7.02 1c4rD1 TRP 192 HE1 0.03 -0.02 0.01 -0.04 10.20 10.18 1c4rD1 TRP 192 HE3 -0.00 -0.04 -0.01 -0.04 7.59 7.50 1c4rD1 TRP 192 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 1c4rD1 TRP 192 HZ3 -0.04 0.16 -0.02 -0.04 7.13 7.19 1c4rD1 TRP 192 HH2 -0.13 0.15 -0.11 -0.04 7.19 7.05 1c4rD1 PRO 193 HA 0.10 0.07 0.54 -0.51 4.44 4.64 1c4rD1 PRO 193 HB2 0.08 0.05 0.04 -0.04 2.28 2.41 1c4rD1 PRO 193 HB3 0.07 0.00 0.14 -0.04 2.02 2.18 1c4rD1 PRO 193 HG2 0.06 0.01 0.11 -0.04 2.03 2.17 1c4rD1 PRO 193 HG3 0.08 0.05 0.11 -0.04 2.03 2.23 1c4rD1 PRO 193 HD2 0.15 0.06 0.19 -0.04 3.68 4.04 1c4rD1 PRO 193 HD3 0.14 0.07 0.25 -0.04 3.65 4.07 1c4rD1 VAL 194 H 0.06 0.04 0.17 -0.55 8.24 7.96 1c4rD1 VAL 194 HA 0.05 0.12 0.51 -0.75 4.13 4.05 1c4rD1 VAL 194 HB 0.04 -0.06 0.07 -0.04 2.12 2.13 1c4rD1 VAL 194 HG13 0.01 0.00 -0.16 -0.04 0.97 0.77 1c4rD1 VAL 194 HG23 0.02 -0.00 0.02 -0.04 0.95 0.95 1c4rD1 ILE 195 H 0.05 0.74 0.46 -0.55 8.25 8.95 1c4rD1 ILE 195 HA 0.06 0.14 0.97 -0.75 4.18 4.59 1c4rD1 ILE 195 HB 0.06 -0.06 0.19 -0.04 1.89 2.04 1c4rD1 ILE 195 HG12 0.08 -0.00 0.01 -0.04 1.49 1.54 1c4rD1 ILE 195 HG13 0.10 0.16 -0.05 -0.04 1.21 1.37 1c4rD1 ILE 195 HG23 0.06 0.00 -0.02 -0.04 0.93 0.93 1c4rD1 ILE 195 HD13 0.10 -0.01 0.04 -0.04 0.88 0.97 1c4rD1 GLU 196 H 0.05 0.21 0.20 -0.55 8.60 8.52 1c4rD1 GLU 196 HA -0.08 0.29 1.18 -0.75 4.29 4.94 1c4rD1 GLU 196 HB2 0.21 -0.03 0.04 -0.04 2.09 2.28 1c4rD1 GLU 196 HB3 -0.02 0.02 0.02 -0.04 1.99 1.96 1c4rD1 GLU 196 HG2 0.03 0.05 -0.36 -0.04 2.34 2.02 1c4rD1 GLU 196 HG3 0.08 0.03 -0.23 -0.04 2.34 2.18 1c4rD1 ARG 197 H -0.28 0.68 0.32 -0.55 8.46 8.62 1c4rD1 ARG 197 HA 0.01 0.16 1.09 -0.75 4.34 4.84 1c4rD1 ARG 197 HB2 0.01 -0.03 -0.15 -0.04 1.90 1.69 1c4rD1 ARG 197 HB3 -0.02 -0.05 0.12 -0.04 1.80 1.81 1c4rD1 ARG 197 HG2 0.01 0.03 -0.29 -0.04 1.67 1.38 1c4rD1 ARG 197 HG3 0.03 0.01 0.03 -0.04 1.67 1.69 1c4rD1 ARG 197 HD2 0.01 0.07 0.03 -0.04 3.22 3.29 1c4rD1 ARG 197 HD3 0.04 -0.03 -0.11 -0.04 3.22 3.08 1c4rD1 TYR 198 H 0.19 0.23 0.17 -0.55 8.29 8.33 1c4rD1 TYR 198 HA 0.03 0.17 0.92 -0.75 4.56 4.93 1c4rD1 TYR 198 HB2 0.01 -0.02 0.12 -0.04 3.06 3.13 1c4rD1 TYR 198 HB3 0.01 0.10 0.05 -0.04 2.98 3.10 1c4rD1 TYR 198 HD2 0.01 0.03 -0.05 -0.04 7.15 7.10 1c4rD1 TYR 198 HE2 0.00 -0.00 -0.08 -0.04 6.85 6.73 1c4rD1 PRO 199 HA 0.05 0.06 0.56 -0.51 4.44 4.60 1c4rD1 PRO 199 HB2 0.03 -0.09 0.03 -0.04 2.28 2.20 1c4rD1 PRO 199 HB3 0.03 0.08 0.07 -0.04 2.02 2.15 1c4rD1 PRO 199 HG2 0.06 0.05 -0.15 -0.04 2.03 1.95 1c4rD1 PRO 199 HG3 0.06 0.03 -0.02 -0.04 2.03 2.05 1c4rD1 PRO 199 HD2 0.13 0.03 0.10 -0.04 3.68 3.90 1c4rD1 PRO 199 HD3 0.04 0.41 0.04 -0.04 3.65 4.10 1c4rD1 ALA 200 H 0.03 0.00 0.17 -0.55 8.40 8.05 1c4rD1 ALA 200 HA 0.04 0.30 1.05 -0.75 4.34 4.97 1c4rD1 ALA 200 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 1c4rD1 GLY 231 H 0.02 -0.05 0.09 -0.55 8.43 7.94 1c4rD1 GLY 231 HA2 0.01 0.07 0.31 -0.51 4.01 3.90 1c4rD1 GLY 231 HA3 0.01 -0.01 0.44 -0.51 4.01 3.94 1c4rD1 ARG 232 H 0.01 0.05 0.20 -0.55 8.46 8.17 1c4rD1 ARG 232 HA 0.01 0.13 0.61 -0.75 4.34 4.33 1c4rD1 ARG 232 HB2 0.01 -0.04 0.07 -0.04 1.90 1.90 1c4rD1 ARG 232 HB3 0.01 0.01 0.04 -0.04 1.80 1.82 1c4rD1 ARG 232 HG2 0.01 0.06 0.05 -0.04 1.67 1.75 1c4rD1 ARG 232 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 1c4rD1 ARG 232 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1c4rD1 ARG 232 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1c4rD1 GLN 233 H 0.02 0.21 0.06 -0.55 8.47 8.21 1c4rD1 GLN 233 HA 0.02 0.11 0.97 -0.75 4.36 4.70 1c4rD1 GLN 233 HB2 0.03 0.05 -0.30 -0.04 2.15 1.89 1c4rD1 GLN 233 HB3 0.04 -0.00 -0.06 -0.04 2.02 1.95 1c4rD1 GLN 233 HG2 0.05 -0.01 -0.07 -0.04 2.40 2.32 1c4rD1 GLN 233 HG3 0.05 0.10 -0.01 -0.04 2.39 2.49 1c4rD1 GLN 233 HE21 -0.00 -0.08 0.05 -0.04 6.97 6.89 1c4rD1 GLN 233 HE22 0.01 0.05 0.04 -0.04 7.69 7.75 1c4rD1 LEU 234 H 0.02 0.06 0.10 -0.55 8.37 8.01 1c4rD1 LEU 234 HA 0.02 0.07 0.59 -0.75 4.35 4.27 1c4rD1 LEU 234 HB2 0.03 -0.08 0.07 -0.04 1.64 1.61 1c4rD1 LEU 234 HB3 0.03 0.03 0.14 -0.04 1.64 1.80 1c4rD1 LEU 234 HG 0.02 -0.04 0.00 -0.04 1.64 1.58 1c4rD1 LEU 234 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 1c4rD1 LEU 234 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 1c4rD1 THR 235 H 0.03 0.03 0.20 -0.55 8.28 7.99 1c4rD1 THR 235 HA 0.04 0.26 0.87 -0.75 4.39 4.81 1c4rD1 THR 235 HB 0.02 -0.02 0.08 -0.04 4.32 4.36 1c4rD1 THR 235 HG23 0.02 0.00 -0.03 -0.04 1.22 1.17 1c4rD1 ILE 236 H 0.05 0.03 0.13 -0.55 8.25 7.91 1c4rD1 ILE 236 HA 0.07 0.48 1.18 -0.75 4.18 5.16 1c4rD1 ILE 236 HB 0.04 -0.04 0.02 -0.04 1.89 1.88 1c4rD1 ILE 236 HG12 0.02 0.07 -0.27 -0.04 1.49 1.26 1c4rD1 ILE 236 HG13 0.02 -0.15 -0.10 -0.04 1.21 0.95 1c4rD1 ILE 236 HG23 0.02 -0.01 -0.41 -0.04 0.93 0.49 1c4rD1 ILE 236 HD13 0.01 0.01 -0.07 -0.04 0.88 0.78 1c4rD1 PHE 237 H 0.19 0.69 0.25 -0.55 8.34 8.92 1c4rD1 PHE 237 HA 0.02 0.09 0.69 -0.75 4.62 4.66 1c4rD1 PHE 237 HB2 0.01 0.05 -0.02 -0.04 3.15 3.15 1c4rD1 PHE 237 HB3 0.00 -0.07 0.15 -0.04 3.06 3.11 1c4rD1 PHE 237 HD2 0.07 -0.02 -0.09 -0.04 7.28 7.19 1c4rD1 PHE 237 HE2 0.09 0.03 -0.31 -0.04 7.38 7.14 1c4rD1 PHE 237 HZ 0.08 0.09 -0.37 -0.04 7.32 7.09 1c4rD1 ASN 238 H 0.25 0.20 0.03 -0.55 8.53 8.46 1c4rD1 ASN 238 HA -0.04 0.05 0.70 -0.75 4.76 4.71 1c4rD1 ASN 238 HB2 0.06 -0.03 0.01 -0.04 2.88 2.89 1c4rD1 ASN 238 HB3 0.00 0.03 -0.04 -0.04 2.79 2.75 1c4rD1 ASN 238 HD21 0.06 0.00 0.01 -0.04 7.03 7.06 1c4rD1 ASN 238 HD22 0.10 -0.04 0.05 -0.04 7.74 7.82 1c4rD1 SER 239 H -0.13 0.11 0.10 -0.55 8.46 7.99 1c4rD1 SER 239 HA -0.20 0.19 0.20 -0.75 4.49 3.93 1c4rD1 SER 239 HB2 -0.06 -0.03 -0.05 -0.04 3.95 3.77 1c4rD1 SER 239 HB3 -0.04 -0.02 -0.05 -0.04 3.93 3.77 1c4rD1 GLN 240 H -0.50 0.66 -0.01 -0.55 8.47 8.08 1c4rD1 GLN 240 HA -0.33 0.04 0.39 -0.75 4.36 3.70 1c4rD1 GLN 240 HB2 -1.02 0.03 0.06 -0.04 2.15 1.18 1c4rD1 GLN 240 HB3 -0.54 -0.05 -0.10 -0.04 2.02 1.30 1c4rD1 GLN 240 HG2 -1.76 -0.04 -0.24 -0.04 2.40 0.32 1c4rD1 GLN 240 HG3 -1.00 0.04 -0.29 -0.04 2.39 1.09 1c4rD1 GLN 240 HE21 -0.18 -0.08 -0.13 -0.04 6.97 6.54 1c4rD1 GLN 240 HE22 -0.50 0.23 -0.09 -0.04 7.69 7.29 1c4rD1 ALA 241 H 0.07 0.74 0.47 -0.55 8.40 9.13 1c4rD1 ALA 241 HA 0.23 0.17 0.98 -0.75 4.34 4.96 1c4rD1 ALA 241 HB3 0.08 0.01 -0.09 -0.04 1.41 1.37 1c4rD1 THR 242 H 0.28 0.37 0.35 -0.55 8.28 8.72 1c4rD1 THR 242 HA 0.16 0.34 1.03 -0.75 4.39 5.16 1c4rD1 THR 242 HB 0.05 0.01 0.00 -0.04 4.32 4.34 1c4rD1 THR 242 HG23 0.06 -0.02 -0.23 -0.04 1.22 0.99 1c4rD1 ILE 243 H 0.01 0.67 0.36 -0.55 8.25 8.74 1c4rD1 ILE 243 HA -0.00 0.23 1.00 -0.75 4.18 4.65 1c4rD1 ILE 243 HB -0.10 -0.08 0.19 -0.04 1.89 1.86 1c4rD1 ILE 243 HG12 -0.08 0.04 -0.07 -0.04 1.49 1.33 1c4rD1 ILE 243 HG13 -0.29 -0.00 -0.26 -0.04 1.21 0.61 1c4rD1 ILE 243 HG23 -0.15 -0.01 -0.12 -0.04 0.93 0.60 1c4rD1 ILE 243 HD13 -0.35 -0.01 -0.07 -0.04 0.88 0.41 1c4rD1 ILE 244 H -0.01 0.72 0.31 -0.55 8.25 8.72 1c4rD1 ILE 244 HA -0.01 0.29 1.20 -0.75 4.18 4.90 1c4rD1 ILE 244 HB -0.00 0.01 0.13 -0.04 1.89 1.99 1c4rD1 ILE 244 HG12 0.00 0.05 -0.06 -0.04 1.49 1.45 1c4rD1 ILE 244 HG13 0.02 -0.05 -0.34 -0.04 1.21 0.79 1c4rD1 ILE 244 HG23 0.00 -0.04 -0.21 -0.04 0.93 0.64 1c4rD1 ILE 244 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 1c4rD1 ILE 245 H -0.01 0.85 0.40 -0.55 8.25 8.94 1c4rD1 ILE 245 HA -0.10 0.27 1.07 -0.75 4.18 4.67 1c4rD1 ILE 245 HB 0.03 -0.04 0.22 -0.04 1.89 2.06 1c4rD1 ILE 245 HG12 -0.07 -0.00 -0.08 -0.04 1.49 1.30 1c4rD1 ILE 245 HG13 -0.06 -0.11 -0.38 -0.04 1.21 0.62 1c4rD1 ILE 245 HG23 -0.06 0.01 -0.07 -0.04 0.93 0.78 1c4rD1 ILE 245 HD13 -0.05 0.00 -0.14 -0.04 0.88 0.65 1c4rD1 GLY 246 H -0.22 0.66 0.26 -0.55 8.43 8.60 1c4rD1 GLY 246 HA2 -0.53 0.02 0.43 -0.51 4.01 3.42 1c4rD1 GLY 246 HA3 0.07 0.30 1.05 -0.51 4.01 4.92 1c4rD1 GLY 247 H -0.04 0.11 -0.19 -0.55 8.43 7.77 1c4rD1 GLY 247 HA2 -0.01 -0.05 0.19 -0.51 4.01 3.62 1c4rD1 GLY 247 HA3 0.00 0.38 0.35 -0.51 4.01 4.24 1c4rD1 LYS 248 H 0.05 0.22 -0.63 -0.55 8.42 7.50 1c4rD1 LYS 248 HA 0.03 0.08 0.26 -0.75 4.32 3.94 1c4rD1 LYS 248 HB2 0.08 0.21 0.05 -0.04 1.87 2.17 1c4rD1 LYS 248 HB3 0.05 -0.06 -0.06 -0.04 1.79 1.68 1c4rD1 LYS 248 HG2 0.03 -0.03 -0.17 -0.04 1.46 1.25 1c4rD1 LYS 248 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 1c4rD1 LYS 248 HD2 0.07 -0.02 -0.30 -0.04 1.69 1.41 1c4rD1 LYS 248 HD3 0.05 -0.07 -0.20 -0.04 1.68 1.42 1c4rD1 LYS 248 HE2 0.03 -0.09 -0.04 -0.04 2.99 2.84 1c4rD1 LYS 248 HE3 0.04 0.16 0.07 -0.04 2.99 3.22 1c4rD1 GLU 249 H 0.02 0.07 -0.25 -0.55 8.60 7.89 1c4rD1 GLU 249 HA 0.01 0.14 0.30 -0.75 4.29 3.97 1c4rD1 GLU 249 HB2 0.01 -0.02 -0.02 -0.04 2.09 2.02 1c4rD1 GLU 249 HB3 0.00 -0.01 -0.13 -0.04 1.99 1.81 1c4rD1 GLU 249 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.26 1c4rD1 GLU 249 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 1c4rD1 GLN 250 H -0.00 0.16 -0.63 -0.55 8.47 7.45 1c4rD1 GLN 250 HA -0.03 0.16 0.61 -0.75 4.36 4.35 1c4rD1 GLN 250 HB2 -0.01 0.00 -0.03 -0.04 2.15 2.07 1c4rD1 GLN 250 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 1c4rD1 GLN 250 HG2 -0.03 -0.00 -0.09 -0.04 2.40 2.24 1c4rD1 GLN 250 HG3 -0.04 0.07 -0.11 -0.04 2.39 2.26 1c4rD1 GLN 250 HE21 -0.01 -0.03 -0.17 -0.04 6.97 6.72 1c4rD1 GLN 250 HE22 -0.02 0.09 -0.20 -0.04 7.69 7.52 1c4rD1 GLY 251 H -0.00 0.45 -0.41 -0.55 8.43 7.92 1c4rD1 GLY 251 HA2 0.00 0.04 0.29 -0.51 4.01 3.83 1c4rD1 GLY 251 HA3 -0.01 0.06 0.44 -0.51 4.01 4.00 1c4rD1 GLN 252 H 0.00 0.33 -0.32 -0.55 8.47 7.94 1c4rD1 GLN 252 HA 0.01 0.21 0.77 -0.75 4.36 4.59 1c4rD1 GLN 252 HB2 0.00 -0.10 0.02 -0.04 2.15 2.04 1c4rD1 GLN 252 HB3 0.01 -0.09 -0.01 -0.04 2.02 1.89 1c4rD1 GLN 252 HG2 -0.00 0.05 -0.12 -0.04 2.40 2.28 1c4rD1 GLN 252 HG3 -0.01 0.11 -0.54 -0.04 2.39 1.91 1c4rD1 GLN 252 HE21 -0.08 -0.04 -0.10 -0.04 6.97 6.71 1c4rD1 GLN 252 HE22 -0.04 0.16 -0.11 -0.04 7.69 7.65 1c4rD1 PRO 253 HA 0.06 0.11 0.33 -0.51 4.44 4.42 1c4rD1 PRO 253 HB2 0.03 -0.04 -0.09 -0.04 2.28 2.14 1c4rD1 PRO 253 HB3 0.06 -0.00 -0.00 -0.04 2.02 2.04 1c4rD1 PRO 253 HG2 0.02 0.03 -0.06 -0.04 2.03 1.98 1c4rD1 PRO 253 HG3 0.03 0.03 -0.03 -0.04 2.03 2.02 1c4rD1 PRO 253 HD2 0.01 0.09 -0.01 -0.04 3.68 3.74 1c4rD1 PRO 253 HD3 0.01 0.20 -0.52 -0.04 3.65 3.30 1c4rD1 PHE 254 H 0.10 0.66 0.41 -0.55 8.34 8.95 1c4rD1 PHE 254 HA -0.06 0.07 0.60 -0.75 4.62 4.48 1c4rD1 PHE 254 HB2 -0.21 0.09 -0.04 -0.04 3.15 2.95 1c4rD1 PHE 254 HB3 -0.44 -0.05 0.13 -0.04 3.06 2.65 1c4rD1 PHE 254 HD2 -0.29 -0.02 -0.26 -0.04 7.28 6.66 1c4rD1 PHE 254 HE2 0.05 -0.04 -0.50 -0.04 7.38 6.85 1c4rD1 PHE 254 HZ 0.18 0.06 -0.18 -0.04 7.32 7.34 1c4rD1 GLN 255 H -0.84 0.20 0.15 -0.55 8.47 7.43 1c4rD1 GLN 255 HA -0.10 0.25 0.81 -0.75 4.36 4.56 1c4rD1 GLN 255 HB2 -0.20 -0.07 0.13 -0.04 2.15 1.98 1c4rD1 GLN 255 HB3 -0.12 -0.01 0.01 -0.04 2.02 1.86 1c4rD1 GLN 255 HG2 -0.01 0.02 -0.22 -0.04 2.40 2.16 1c4rD1 GLN 255 HG3 -0.05 0.07 -0.34 -0.04 2.39 2.03 1c4rD1 GLN 255 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1c4rD1 GLN 255 HE22 -0.02 0.08 -0.07 -0.04 7.69 7.64 1c4rD1 GLY 256 H 0.04 0.58 0.39 -0.55 8.43 8.90 1c4rD1 GLY 256 HA2 0.04 -0.02 0.40 -0.51 4.01 3.92 1c4rD1 GLY 256 HA3 -0.09 0.32 1.01 -0.51 4.01 4.74 1c4rD1 GLN 257 H 0.35 0.42 0.34 -0.55 8.47 9.03 1c4rD1 GLN 257 HA 0.42 0.33 1.23 -0.75 4.36 5.59 1c4rD1 GLN 257 HB2 0.24 -0.04 0.09 -0.04 2.15 2.39 1c4rD1 GLN 257 HB3 0.23 0.09 -0.10 -0.04 2.02 2.19 1c4rD1 GLN 257 HG2 0.16 0.03 -0.14 -0.04 2.40 2.41 1c4rD1 GLN 257 HG3 0.17 -0.11 -0.21 -0.04 2.39 2.19 1c4rD1 GLN 257 HE21 0.06 0.01 -0.06 -0.04 6.97 6.94 1c4rD1 GLN 257 HE22 0.09 -0.04 -0.07 -0.04 7.69 7.63 1c4rD1 LEU 258 H 0.40 0.67 0.39 -0.55 8.37 9.28 1c4rD1 LEU 258 HA 0.16 0.31 1.07 -0.75 4.35 5.13 1c4rD1 LEU 258 HB2 0.34 -0.05 0.11 -0.04 1.64 1.99 1c4rD1 LEU 258 HB3 0.05 -0.04 0.01 -0.04 1.64 1.63 1c4rD1 LEU 258 HG -0.31 -0.01 -0.26 -0.04 1.64 1.02 1c4rD1 LEU 258 HD13 -0.50 -0.02 -0.07 -0.04 0.93 0.30 1c4rD1 LEU 258 HD23 -0.66 0.05 -0.06 -0.04 0.89 0.17 1c4rD1 SER 259 H 0.18 0.74 0.34 -0.55 8.46 9.18 1c4rD1 SER 259 HA 0.18 0.13 0.78 -0.75 4.49 4.84 1c4rD1 SER 259 HB2 0.13 0.32 -0.15 -0.04 3.95 4.21 1c4rD1 SER 259 HB3 0.17 -0.07 -0.23 -0.04 3.93 3.75 1c4rD1 GLY 260 H 0.13 0.40 0.07 -0.55 8.43 8.48 1c4rD1 GLY 260 HA2 0.11 -0.07 0.31 -0.51 4.01 3.85 1c4rD1 GLY 260 HA3 0.12 0.15 0.33 -0.51 4.01 4.10 1c4rD1 LEU 261 H 0.11 -0.03 -0.16 -0.55 8.37 7.74 1c4rD1 LEU 261 HA 0.10 0.34 0.63 -0.75 4.35 4.67 1c4rD1 LEU 261 HB2 0.05 0.07 0.02 -0.04 1.64 1.73 1c4rD1 LEU 261 HB3 0.05 -0.26 0.10 -0.04 1.64 1.49 1c4rD1 LEU 261 HG 0.01 -0.10 -0.31 -0.04 1.64 1.20 1c4rD1 LEU 261 HD13 0.05 0.04 -0.06 -0.04 0.93 0.92 1c4rD1 LEU 261 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 1c4rD1 TYR 262 H 0.20 0.76 0.47 -0.55 8.29 9.16 1c4rD1 TYR 262 HA 0.04 0.21 0.95 -0.75 4.56 5.01 1c4rD1 TYR 262 HB2 0.03 0.07 -0.08 -0.04 3.06 3.04 1c4rD1 TYR 262 HB3 0.04 -0.03 0.20 -0.04 2.98 3.15 1c4rD1 TYR 262 HD2 0.02 0.01 -0.24 -0.04 7.15 6.89 1c4rD1 TYR 262 HE2 -0.03 0.04 -0.09 -0.04 6.85 6.74 1c4rD1 TYR 263 H -0.31 0.60 0.17 -0.55 8.29 8.20 1c4rD1 TYR 263 HA -0.03 0.37 1.07 -0.75 4.56 5.23 1c4rD1 TYR 263 HB2 -0.03 -0.02 -0.07 -0.04 3.06 2.90 1c4rD1 TYR 263 HB3 -0.12 -0.02 0.13 -0.04 2.98 2.93 1c4rD1 TYR 263 HD2 0.11 0.01 -0.02 -0.04 7.15 7.21 1c4rD1 TYR 263 HE2 0.27 0.00 -0.12 -0.04 6.85 6.96 1c4rD1 ASN 264 H -0.36 0.54 0.27 -0.55 8.53 8.43 1c4rD1 ASN 264 HA -0.19 0.01 0.39 -0.75 4.76 4.21 1c4rD1 ASN 264 HB2 -0.46 0.08 -0.02 -0.04 2.88 2.43 1c4rD1 ASN 264 HB3 -0.21 0.04 0.23 -0.04 2.79 2.81 1c4rD1 ASN 264 HD21 -0.21 0.00 0.06 -0.04 7.03 6.84 1c4rD1 ASN 264 HD22 -0.35 0.04 -0.02 -0.04 7.74 7.36 1c4rD1 GLY 265 H -1.09 0.06 -0.28 -0.55 8.43 6.58 1c4rD1 GLY 265 HA2 -0.12 -0.02 0.28 -0.51 4.01 3.64 1c4rD1 GLY 265 HA3 -0.12 0.21 0.63 -0.51 4.01 4.21 1c4rD1 LEU 266 H -0.33 0.67 -0.37 -0.55 8.37 7.80 1c4rD1 LEU 266 HA -0.16 0.12 0.70 -0.75 4.35 4.26 1c4rD1 LEU 266 HB2 -0.21 0.01 0.17 -0.04 1.64 1.57 1c4rD1 LEU 266 HB3 -0.33 -0.06 -0.06 -0.04 1.64 1.15 1c4rD1 LEU 266 HG -0.06 0.16 0.01 -0.04 1.64 1.71 1c4rD1 LEU 266 HD13 -0.51 -0.01 -0.04 -0.04 0.93 0.33 1c4rD1 LEU 266 HD23 -0.10 0.00 -0.09 -0.04 0.89 0.66 1c4rD1 LYS 267 H -0.08 0.27 0.10 -0.55 8.42 8.15 1c4rD1 LYS 267 HA 0.00 0.36 0.84 -0.75 4.32 4.76 1c4rD1 LYS 267 HB2 0.01 0.03 0.21 -0.04 1.87 2.09 1c4rD1 LYS 267 HB3 0.04 -0.13 0.17 -0.04 1.79 1.83 1c4rD1 LYS 267 HG2 0.13 0.03 -0.02 -0.04 1.46 1.56 1c4rD1 LYS 267 HG3 0.14 0.01 -0.12 -0.04 1.46 1.45 1c4rD1 LYS 267 HD2 0.07 0.05 0.02 -0.04 1.69 1.79 1c4rD1 LYS 267 HD3 0.06 -0.03 0.02 -0.04 1.68 1.69 1c4rD1 LYS 267 HE2 0.13 0.01 -0.04 -0.04 2.99 3.04 1c4rD1 LYS 267 HE3 0.18 0.01 -0.05 -0.04 2.99 3.10 1c4rD1 VAL 268 H -0.08 0.44 -0.22 -0.55 8.24 7.83 1c4rD1 VAL 268 HA -0.14 0.04 0.23 -0.75 4.13 3.51 1c4rD1 VAL 268 HB -0.07 -0.02 -0.04 -0.04 2.12 1.95 1c4rD1 VAL 268 HG13 -0.12 0.01 -0.17 -0.04 0.97 0.64 1c4rD1 VAL 268 HG23 -0.23 0.06 -0.07 -0.04 0.95 0.67 1c4rD1 LEU 269 H 0.03 0.19 -0.06 -0.55 8.37 7.98 1c4rD1 LEU 269 HA 0.04 0.11 0.42 -0.75 4.35 4.16 1c4rD1 LEU 269 HB2 0.14 -0.05 0.02 -0.04 1.64 1.72 1c4rD1 LEU 269 HB3 0.33 0.09 -0.12 -0.04 1.64 1.90 1c4rD1 LEU 269 HG 0.07 -0.08 -0.01 -0.04 1.64 1.57 1c4rD1 LEU 269 HD13 0.21 -0.00 -0.20 -0.04 0.93 0.89 1c4rD1 LEU 269 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.72 1c4rD1 ASN 270 H 0.06 0.14 -0.28 -0.55 8.53 7.90 1c4rD1 ASN 270 HA 0.07 0.05 0.42 -0.75 4.76 4.55 1c4rD1 ASN 270 HB2 0.03 0.27 0.14 -0.04 2.88 3.28 1c4rD1 ASN 270 HB3 0.03 0.03 -0.04 -0.04 2.79 2.77 1c4rD1 ASN 270 HD21 0.05 -0.02 0.04 -0.04 7.03 7.06 1c4rD1 ASN 270 HD22 0.04 0.05 0.03 -0.04 7.74 7.82 1c4rD1 MET 271 H 0.01 0.33 -0.18 -0.55 8.47 8.08 1c4rD1 MET 271 HA 0.02 0.08 0.41 -0.75 4.52 4.27 1c4rD1 MET 271 HB2 -0.03 0.13 0.08 -0.04 2.15 2.28 1c4rD1 MET 271 HB3 0.02 -0.05 -0.04 -0.04 2.03 1.91 1c4rD1 MET 271 HG2 -0.02 0.01 -0.02 -0.04 2.63 2.56 1c4rD1 MET 271 HG3 -0.05 0.17 -0.06 -0.04 2.56 2.58 1c4rD1 MET 271 HE3 -0.26 0.01 -0.42 -0.04 2.10 1.38 1c4rD1 ALA 272 H 0.03 0.48 -0.21 -0.55 8.40 8.16 1c4rD1 ALA 272 HA 0.02 0.02 0.36 -0.75 4.34 3.99 1c4rD1 ALA 272 HB3 -0.06 0.02 0.04 -0.04 1.41 1.36 1c4rD1 ALA 273 H 0.13 0.33 -0.50 -0.55 8.40 7.81 1c4rD1 ALA 273 HA 0.13 0.09 0.70 -0.75 4.34 4.51 1c4rD1 ALA 273 HB3 0.07 -0.01 0.13 -0.04 1.41 1.56 1c4rD1 GLU 274 H 0.05 0.39 -0.43 -0.55 8.60 8.06 1c4rD1 GLU 274 HA 0.02 0.16 0.86 -0.75 4.29 4.58 1c4rD1 GLU 274 HB2 0.02 -0.01 0.12 -0.04 2.09 2.18 1c4rD1 GLU 274 HB3 0.02 -0.05 0.16 -0.04 1.99 2.09 1c4rD1 GLU 274 HG2 0.02 0.03 -0.09 -0.04 2.34 2.26 1c4rD1 GLU 274 HG3 0.03 0.13 -0.23 -0.04 2.34 2.22 1c4rD1 ASN 275 H 0.03 0.17 -0.34 -0.55 8.53 7.85 1c4rD1 ASN 275 HA 0.02 0.07 0.27 -0.75 4.76 4.37 1c4rD1 ASN 275 HB2 0.01 -0.02 -0.11 -0.04 2.88 2.72 1c4rD1 ASN 275 HB3 0.01 0.09 -0.14 -0.04 2.79 2.71 1c4rD1 ASN 275 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 1c4rD1 ASN 275 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 1c4rD1 ASP 276 H 0.02 0.25 -0.09 -0.55 8.40 8.04 1c4rD1 ASP 276 HA 0.02 0.05 0.39 -0.75 4.63 4.34 1c4rD1 ASP 276 HB2 0.03 0.19 -0.04 -0.04 2.71 2.86 1c4rD1 ASP 276 HB3 0.03 -0.06 -0.09 -0.04 2.70 2.54 1c4rD1 ALA 277 H 0.00 0.11 0.22 -0.55 8.40 8.19 1c4rD1 ALA 277 HA -0.02 0.17 0.40 -0.75 4.34 4.14 1c4rD1 ALA 277 HB3 -0.01 0.00 0.15 -0.04 1.41 1.51 1c4rD1 ASN 278 H -0.04 -0.00 -0.21 -0.55 8.53 7.73 1c4rD1 ASN 278 HA -0.14 0.23 0.75 -0.75 4.76 4.85 1c4rD1 ASN 278 HB2 -0.34 -0.10 0.05 -0.04 2.88 2.45 1c4rD1 ASN 278 HB3 -0.50 0.26 0.26 -0.04 2.79 2.77 1c4rD1 ASN 278 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 1c4rD1 ASN 278 HD22 -0.02 -0.04 0.02 -0.04 7.74 7.66 1c4rD1 ILE 279 H -0.05 0.45 -0.50 -0.55 8.25 7.60 1c4rD1 ILE 279 HA -0.07 0.38 1.18 -0.75 4.18 4.92 1c4rD1 ILE 279 HB 0.00 0.06 -0.02 -0.04 1.89 1.90 1c4rD1 ILE 279 HG12 0.12 0.09 -0.12 -0.04 1.49 1.54 1c4rD1 ILE 279 HG13 0.13 -0.12 -0.31 -0.04 1.21 0.87 1c4rD1 ILE 279 HG23 -0.03 -0.04 -0.20 -0.04 0.93 0.63 1c4rD1 ILE 279 HD13 0.03 -0.04 -0.22 -0.04 0.88 0.62 1c4rD1 ALA 280 H -0.05 0.50 0.32 -0.55 8.40 8.63 1c4rD1 ALA 280 HA -0.03 0.16 0.87 -0.75 4.34 4.59 1c4rD1 ALA 280 HB3 -0.03 0.01 0.01 -0.04 1.41 1.35 1c4rD1 ILE 281 H -0.02 0.23 0.21 -0.55 8.25 8.13 1c4rD1 ILE 281 HA -0.05 0.26 1.14 -0.75 4.18 4.78 1c4rD1 ILE 281 HB -0.01 0.00 0.11 -0.04 1.89 1.95 1c4rD1 ILE 281 HG12 -0.10 -0.02 -0.17 -0.04 1.49 1.16 1c4rD1 ILE 281 HG13 -0.03 0.00 -0.12 -0.04 1.21 1.03 1c4rD1 ILE 281 HG23 -0.05 0.00 -0.08 -0.04 0.93 0.76 1c4rD1 ILE 281 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.78 1c4rD1 VAL 282 H -0.02 0.52 0.38 -0.55 8.24 8.58 1c4rD1 VAL 282 HA -0.00 0.12 0.88 -0.75 4.13 4.38 1c4rD1 VAL 282 HB 0.01 0.02 -0.06 -0.04 2.12 2.04 1c4rD1 VAL 282 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.76 1c4rD1 VAL 282 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.72 1c4rD1 GLY 283 H 0.00 0.12 0.19 -0.55 8.43 8.20 1c4rD1 GLY 283 HA2 0.01 0.04 0.40 -0.51 4.01 3.95 1c4rD1 GLY 283 HA3 0.03 0.15 0.58 -0.51 4.01 4.25 1c4rD1 ASN 284 H 0.03 0.62 0.16 -0.55 8.53 8.80 1c4rD1 ASN 284 HA -0.00 0.10 0.49 -0.75 4.76 4.59 1c4rD1 ASN 284 HB2 0.03 0.08 0.07 -0.04 2.88 3.02 1c4rD1 ASN 284 HB3 0.04 -0.03 0.09 -0.04 2.79 2.85 1c4rD1 ASN 284 HD21 0.02 -0.11 -0.06 -0.04 7.03 6.83 1c4rD1 ASN 284 HD22 0.02 0.60 -0.09 -0.04 7.74 8.23 1c4rD1 VAL 285 H -0.05 0.62 0.17 -0.55 8.24 8.43 1c4rD1 VAL 285 HA -0.26 0.38 1.06 -0.75 4.13 4.55 1c4rD1 VAL 285 HB -0.14 0.01 -0.06 -0.04 2.12 1.89 1c4rD1 VAL 285 HG13 -0.53 -0.01 -0.21 -0.04 0.97 0.18 1c4rD1 VAL 285 HG23 -0.26 -0.01 -0.23 -0.04 0.95 0.41 1c4rD1 ARG 286 H -0.05 0.40 0.30 -0.55 8.46 8.55 1c4rD1 ARG 286 HA 0.05 0.13 0.88 -0.75 4.34 4.64 1c4rD1 ARG 286 HB2 -0.02 0.03 0.09 -0.04 1.90 1.96 1c4rD1 ARG 286 HB3 -0.01 0.05 -0.25 -0.04 1.80 1.54 1c4rD1 ARG 286 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.62 1c4rD1 ARG 286 HG3 -0.04 0.08 -0.15 -0.04 1.67 1.52 1c4rD1 ARG 286 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.06 1c4rD1 ARG 286 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.13 1c4rD1 LEU 287 H -0.06 0.12 0.18 -0.55 8.37 8.06 1c4rD1 LEU 287 HA -0.95 0.19 0.73 -0.75 4.35 3.56 1c4rD1 LEU 287 HB2 -0.34 0.01 0.13 -0.04 1.64 1.39 1c4rD1 LEU 287 HB3 -0.16 -0.03 0.13 -0.04 1.64 1.54 1c4rD1 LEU 287 HG -0.22 -0.00 -0.13 -0.04 1.64 1.24 1c4rD1 LEU 287 HD13 -0.60 0.04 0.16 -0.04 0.93 0.48 1c4rD1 LEU 287 HD23 -0.09 -0.00 0.04 -0.04 0.89 0.81 1c4rD1 VAL 288 H -0.32 0.49 0.38 -0.55 8.24 8.24 1c4rD1 VAL 288 HA -0.10 0.12 0.82 -0.75 4.13 4.20 1c4rD1 VAL 288 HB -0.08 0.04 -0.13 -0.04 2.12 1.90 1c4rD1 VAL 288 HG13 -0.05 -0.04 -0.17 -0.04 0.97 0.67 1c4rD1 VAL 288 HG23 -0.06 0.01 -0.28 -0.04 0.95 0.58 1c4rD1 GLY 289 H -0.07 0.13 0.05 -0.55 8.43 8.00 1c4rD1 GLY 289 HA2 -0.07 0.16 0.43 -0.51 4.01 4.02 1c4rD1 GLY 289 HA3 -0.06 0.04 0.19 -0.51 4.01 3.67