============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 24 1.000 -78.650 51.873 17.165 -99.200 -91.000 HIS 36 0.900 -73.600 78.419 32.115 -99.200 -91.000 TYR 69 0.840 -72.949 81.929 27.197 -99.200 -91.000 TRP 70 1.040 -76.381 87.339 24.954 -99.200 -91.000 TRP6 70 1.020 -78.234 87.146 26.371 -99.200 -91.000 HIS 78 0.900 -66.367 81.626 16.848 -99.200 -91.000 TYR 123 0.840 -50.869 73.322 15.689 -99.200 -91.000 PHE 141 1.000 -63.745 66.632 31.621 -99.200 -91.000 TYR 148 0.840 -57.868 77.978 36.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1hE1 GLY 74 HA2 -0.08 -0.06 0.11 -0.51 4.01 3.47 1s1hE1 GLY 74 HA3 -0.12 -0.02 0.22 -0.51 4.01 3.58 1s1hE1 LEU 75 H -0.02 0.14 0.04 -0.55 8.37 7.98 1s1hE1 LEU 75 HA 0.02 0.20 0.73 -0.75 4.35 4.54 1s1hE1 LEU 75 HB2 0.00 -0.09 0.10 -0.04 1.64 1.61 1s1hE1 LEU 75 HB3 0.02 0.04 -0.07 -0.04 1.64 1.59 1s1hE1 LEU 75 HG 0.02 0.03 -0.16 -0.04 1.64 1.49 1s1hE1 LEU 75 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.78 1s1hE1 LEU 75 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 1s1hE1 GLN 76 H 0.01 0.84 0.31 -0.55 8.47 9.09 1s1hE1 GLN 76 HA -0.01 0.01 0.57 -0.75 4.36 4.18 1s1hE1 GLN 76 HB2 -0.01 0.03 0.06 -0.04 2.15 2.19 1s1hE1 GLN 76 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1s1hE1 GLN 76 HG2 0.00 0.01 -0.08 -0.04 2.40 2.29 1s1hE1 GLN 76 HG3 0.00 -0.06 -0.16 -0.04 2.39 2.14 1s1hE1 GLN 76 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 1s1hE1 GLN 76 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 1s1hE1 ASP 77 H -0.00 0.15 0.10 -0.55 8.40 8.10 1s1hE1 ASP 77 HA 0.01 0.38 1.16 -0.75 4.63 5.43 1s1hE1 ASP 77 HB2 0.00 0.06 -0.13 -0.04 2.71 2.61 1s1hE1 ASP 77 HB3 0.00 -0.10 0.14 -0.04 2.70 2.70 1s1hE1 GLU 78 H 0.01 0.49 0.19 -0.55 8.60 8.75 1s1hE1 GLU 78 HA 0.00 0.24 1.28 -0.75 4.29 5.07 1s1hE1 GLU 78 HB2 0.01 0.01 -0.05 -0.04 2.09 2.02 1s1hE1 GLU 78 HB3 0.01 0.01 -0.01 -0.04 1.99 1.96 1s1hE1 GLU 78 HG2 0.01 0.06 -0.17 -0.04 2.34 2.19 1s1hE1 GLU 78 HG3 0.00 -0.06 0.13 -0.04 2.34 2.37 1s1hE1 VAL 79 H 0.00 0.19 0.15 -0.55 8.24 8.03 1s1hE1 VAL 79 HA 0.01 0.18 1.20 -0.75 4.13 4.77 1s1hE1 VAL 79 HB 0.00 -0.03 0.09 -0.04 2.12 2.14 1s1hE1 VAL 79 HG13 0.01 0.03 -0.18 -0.04 0.97 0.78 1s1hE1 VAL 79 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 1s1hE1 MET 80 H 0.01 0.44 0.23 -0.55 8.47 8.61 1s1hE1 MET 80 HA 0.01 0.05 0.34 -0.75 4.52 4.17 1s1hE1 MET 80 HB2 0.02 0.03 0.02 -0.04 2.15 2.17 1s1hE1 MET 80 HB3 0.01 -0.07 0.12 -0.04 2.03 2.05 1s1hE1 MET 80 HG2 0.01 0.09 -0.03 -0.04 2.63 2.66 1s1hE1 MET 80 HG3 0.01 -0.03 -0.09 -0.04 2.56 2.41 1s1hE1 MET 80 HE3 0.01 0.00 0.09 -0.04 2.10 2.16 1s1hE1 ASN 81 H 0.02 0.26 0.19 -0.55 8.53 8.46 1s1hE1 ASN 81 HA 0.02 0.10 0.25 -0.75 4.76 4.37 1s1hE1 ASN 81 HB2 0.02 -0.04 0.16 -0.04 2.88 2.97 1s1hE1 ASN 81 HB3 0.01 0.34 0.31 -0.04 2.79 3.42 1s1hE1 ASN 81 HD21 0.01 -0.06 -0.15 -0.04 7.03 6.79 1s1hE1 ASN 81 HD22 0.01 0.03 -0.10 -0.04 7.74 7.64 1s1hE1 ILE 82 H 0.04 0.25 0.20 -0.55 8.25 8.20 1s1hE1 ILE 82 HA 0.07 0.37 1.25 -0.75 4.18 5.11 1s1hE1 ILE 82 HB 0.14 0.03 0.03 -0.04 1.89 2.05 1s1hE1 ILE 82 HG12 0.04 -0.03 0.11 -0.04 1.49 1.57 1s1hE1 ILE 82 HG13 0.09 0.01 0.00 -0.04 1.21 1.27 1s1hE1 ILE 82 HG23 0.03 -0.03 -0.11 -0.04 0.93 0.78 1s1hE1 ILE 82 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.77 1s1hE1 LYS 83 H 0.08 0.48 0.35 -0.55 8.42 8.78 1s1hE1 LYS 83 HA 0.06 0.25 1.09 -0.75 4.32 4.97 1s1hE1 LYS 83 HB2 0.01 0.02 -0.05 -0.04 1.87 1.80 1s1hE1 LYS 83 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.77 1s1hE1 LYS 83 HG2 -0.05 -0.34 0.10 -0.04 1.46 1.12 1s1hE1 LYS 83 HG3 -0.00 0.07 0.15 -0.04 1.46 1.64 1s1hE1 LYS 83 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 1s1hE1 LYS 83 HD3 -0.03 0.00 0.00 -0.04 1.68 1.62 1s1hE1 LYS 83 HE2 -0.01 0.04 0.04 -0.04 2.99 3.01 1s1hE1 LYS 83 HE3 -0.02 0.01 0.02 -0.04 2.99 2.95 1s1hE1 PRO 84 HA -1.05 0.18 0.69 -0.51 4.44 3.75 1s1hE1 PRO 84 HB2 -0.16 -0.00 -0.08 -0.04 2.28 2.00 1s1hE1 PRO 84 HB3 -0.04 0.03 0.07 -0.04 2.02 2.04 1s1hE1 PRO 84 HG2 -0.04 -0.02 0.11 -0.04 2.03 2.04 1s1hE1 PRO 84 HG3 0.03 0.06 0.07 -0.04 2.03 2.16 1s1hE1 PRO 84 HD2 0.02 0.10 0.32 -0.04 3.68 4.08 1s1hE1 PRO 84 HD3 0.12 0.22 0.08 -0.04 3.65 4.03 1s1hE1 VAL 85 H -0.13 0.01 -0.06 -0.55 8.24 7.52 1s1hE1 VAL 85 HA -0.09 -0.06 0.39 -0.75 4.13 3.61 1s1hE1 VAL 85 HB -0.08 0.03 -0.03 -0.04 2.12 2.00 1s1hE1 VAL 85 HG13 -0.06 -0.03 -0.07 -0.04 0.97 0.77 1s1hE1 VAL 85 HG23 -0.17 -0.03 -0.28 -0.04 0.95 0.43 1s1hE1 GLN 86 H -0.08 0.01 0.08 -0.55 8.47 7.92 1s1hE1 GLN 86 HA -0.10 0.16 0.66 -0.75 4.36 4.33 1s1hE1 GLN 86 HB2 -0.05 0.02 0.01 -0.04 2.15 2.09 1s1hE1 GLN 86 HB3 -0.06 -0.02 -0.00 -0.04 2.02 1.90 1s1hE1 GLN 86 HG2 -0.05 -0.08 0.04 -0.04 2.40 2.28 1s1hE1 GLN 86 HG3 -0.04 0.02 -0.34 -0.04 2.39 1.99 1s1hE1 GLN 86 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.83 1s1hE1 GLN 86 HE22 -0.02 0.04 -0.17 -0.04 7.69 7.50 1s1hE1 LYS 87 H -0.04 0.31 0.22 -0.55 8.42 8.35 1s1hE1 LYS 87 HA -0.03 0.14 0.71 -0.75 4.32 4.39 1s1hE1 LYS 87 HB2 -0.02 -0.02 0.12 -0.04 1.87 1.91 1s1hE1 LYS 87 HB3 -0.03 0.04 -0.08 -0.04 1.79 1.68 1s1hE1 LYS 87 HG2 -0.03 0.40 0.11 -0.04 1.46 1.90 1s1hE1 LYS 87 HG3 -0.02 -0.12 -0.42 -0.04 1.46 0.85 1s1hE1 LYS 87 HD2 -0.02 0.02 -0.11 -0.04 1.69 1.53 1s1hE1 LYS 87 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 1s1hE1 LYS 87 HE2 -0.01 0.02 -0.10 -0.04 2.99 2.86 1s1hE1 LYS 87 HE3 -0.01 -0.05 -0.15 -0.04 2.99 2.74 1s1hE1 GLN 88 H -0.02 0.22 0.19 -0.55 8.47 8.31 1s1hE1 GLN 88 HA -0.01 0.23 1.18 -0.75 4.36 5.01 1s1hE1 GLN 88 HB2 -0.01 0.06 0.03 -0.04 2.15 2.20 1s1hE1 GLN 88 HB3 -0.01 -0.03 -0.06 -0.04 2.02 1.88 1s1hE1 GLN 88 HG2 -0.01 -0.01 -0.02 -0.04 2.40 2.32 1s1hE1 GLN 88 HG3 -0.01 -0.05 0.09 -0.04 2.39 2.37 1s1hE1 GLN 88 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1s1hE1 GLN 88 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.66 1s1hE1 THR 89 H -0.01 0.76 0.26 -0.55 8.28 8.74 1s1hE1 THR 89 HA -0.01 0.14 0.79 -0.75 4.39 4.56 1s1hE1 THR 89 HB -0.01 -0.16 0.17 -0.04 4.32 4.28 1s1hE1 THR 89 HG23 -0.01 -0.00 -0.21 -0.04 1.22 0.95 1s1hE1 ARG 90 H -0.00 0.13 0.11 -0.55 8.46 8.15 1s1hE1 ARG 90 HA -0.00 0.01 0.32 -0.75 4.34 3.91 1s1hE1 ARG 90 HB2 -0.00 0.03 0.11 -0.04 1.90 1.99 1s1hE1 ARG 90 HB3 -0.00 0.02 0.03 -0.04 1.80 1.81 1s1hE1 ARG 90 HG2 -0.00 0.02 0.07 -0.04 1.67 1.72 1s1hE1 ARG 90 HG3 -0.00 0.02 0.05 -0.04 1.67 1.70 1s1hE1 ARG 90 HD2 -0.00 0.04 0.03 -0.04 3.22 3.25 1s1hE1 ARG 90 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 1s1hE1 ALA 91 H -0.00 0.11 0.26 -0.55 8.40 8.22 1s1hE1 ALA 91 HA -0.00 -0.01 0.36 -0.75 4.34 3.93 1s1hE1 ALA 91 HB3 -0.00 0.02 0.02 -0.04 1.41 1.40 1s1hE1 GLY 92 H -0.01 0.35 -0.36 -0.55 8.43 7.87 1s1hE1 GLY 92 HA2 -0.00 0.01 0.57 -0.51 4.01 4.08 1s1hE1 GLY 92 HA3 -0.00 0.12 0.21 -0.51 4.01 3.83 1s1hE1 GLN 93 H -0.01 0.17 0.19 -0.55 8.47 8.28 1s1hE1 GLN 93 HA -0.01 0.24 0.97 -0.75 4.36 4.81 1s1hE1 GLN 93 HB2 -0.02 0.02 0.07 -0.04 2.15 2.18 1s1hE1 GLN 93 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 1s1hE1 GLN 93 HG2 -0.00 -0.03 0.16 -0.04 2.40 2.48 1s1hE1 GLN 93 HG3 -0.01 0.01 -0.10 -0.04 2.39 2.25 1s1hE1 GLN 93 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 1s1hE1 GLN 93 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1s1hE1 ARG 94 H -0.02 0.51 0.26 -0.55 8.46 8.66 1s1hE1 ARG 94 HA -0.01 0.11 0.56 -0.75 4.34 4.25 1s1hE1 ARG 94 HB2 -0.00 0.04 0.04 -0.04 1.90 1.94 1s1hE1 ARG 94 HB3 -0.00 0.09 -0.00 -0.04 1.80 1.84 1s1hE1 ARG 94 HG2 -0.01 -0.04 -0.14 -0.04 1.67 1.43 1s1hE1 ARG 94 HG3 -0.01 0.00 -0.09 -0.04 1.67 1.53 1s1hE1 ARG 94 HD2 -0.00 0.01 -0.07 -0.04 3.22 3.12 1s1hE1 ARG 94 HD3 -0.00 0.02 -0.15 -0.04 3.22 3.05 1s1hE1 THR 95 H -0.02 0.15 0.17 -0.55 8.28 8.03 1s1hE1 THR 95 HA -0.10 0.24 1.11 -0.75 4.39 4.89 1s1hE1 THR 95 HB -0.30 0.53 0.12 -0.04 4.32 4.63 1s1hE1 THR 95 HG23 -0.08 -0.09 -0.09 -0.04 1.22 0.92 1s1hE1 ARG 96 H -0.20 0.63 0.37 -0.55 8.46 8.71 1s1hE1 ARG 96 HA 0.02 0.12 0.81 -0.75 4.34 4.54 1s1hE1 ARG 96 HB2 -0.05 0.00 -0.11 -0.04 1.90 1.70 1s1hE1 ARG 96 HB3 0.02 -0.04 -0.05 -0.04 1.80 1.69 1s1hE1 ARG 96 HG2 -0.00 0.08 -0.23 -0.04 1.67 1.47 1s1hE1 ARG 96 HG3 -0.03 0.02 -0.21 -0.04 1.67 1.40 1s1hE1 ARG 96 HD2 0.01 -0.09 -0.16 -0.04 3.22 2.95 1s1hE1 ARG 96 HD3 -0.00 -0.01 -0.12 -0.04 3.22 3.05 1s1hE1 PHE 97 H 0.20 0.74 0.27 -0.55 8.34 9.00 1s1hE1 PHE 97 HA -0.00 0.44 1.26 -0.75 4.62 5.56 1s1hE1 PHE 97 HB2 -0.00 -0.06 -0.23 -0.04 3.15 2.82 1s1hE1 PHE 97 HB3 -0.00 -0.01 -0.08 -0.04 3.06 2.92 1s1hE1 PHE 97 HD2 -0.00 0.06 -0.27 -0.04 7.28 7.03 1s1hE1 PHE 97 HE2 -0.00 -0.01 -0.11 -0.04 7.38 7.22 1s1hE1 PHE 97 HZ -0.00 -0.04 -0.04 -0.04 7.32 7.20 1s1hE1 LYS 98 H 0.09 0.47 0.31 -0.55 8.42 8.74 1s1hE1 LYS 98 HA 0.05 0.22 0.93 -0.75 4.32 4.77 1s1hE1 LYS 98 HB2 -0.00 0.01 -0.11 -0.04 1.87 1.73 1s1hE1 LYS 98 HB3 0.01 -0.11 0.07 -0.04 1.79 1.72 1s1hE1 LYS 98 HG2 0.00 -0.04 -0.14 -0.04 1.46 1.24 1s1hE1 LYS 98 HG3 0.02 0.05 -0.30 -0.04 1.46 1.18 1s1hE1 LYS 98 HD2 0.01 0.05 -0.39 -0.04 1.69 1.32 1s1hE1 LYS 98 HD3 0.00 -0.02 -0.17 -0.04 1.68 1.45 1s1hE1 LYS 98 HE2 0.00 -0.03 -0.16 -0.04 2.99 2.76 1s1hE1 LYS 98 HE3 -0.00 0.09 -0.21 -0.04 2.99 2.83 1s1hE1 ALA 99 H 0.04 0.61 0.25 -0.55 8.40 8.75 1s1hE1 ALA 99 HA 0.05 0.26 1.24 -0.75 4.34 5.12 1s1hE1 ALA 99 HB3 0.03 0.01 -0.13 -0.04 1.41 1.28 1s1hE1 VAL 100 H 0.02 0.52 0.33 -0.55 8.24 8.56 1s1hE1 VAL 100 HA 0.01 0.31 1.16 -0.75 4.13 4.86 1s1hE1 VAL 100 HB 0.01 -0.13 0.19 -0.04 2.12 2.15 1s1hE1 VAL 100 HG13 0.01 0.01 -0.15 -0.04 0.97 0.80 1s1hE1 VAL 100 HG23 0.01 -0.00 -0.10 -0.04 0.95 0.81 1s1hE1 VAL 101 H 0.02 0.70 0.38 -0.55 8.24 8.79 1s1hE1 VAL 101 HA 0.01 0.10 1.31 -0.75 4.13 4.80 1s1hE1 VAL 101 HB 0.01 0.01 -0.15 -0.04 2.12 1.96 1s1hE1 VAL 101 HG13 0.01 0.03 -0.25 -0.04 0.97 0.72 1s1hE1 VAL 101 HG23 0.01 -0.01 -0.28 -0.04 0.95 0.63 1s1hE1 VAL 102 H 0.02 0.81 0.45 -0.55 8.24 8.97 1s1hE1 VAL 102 HA 0.03 0.31 1.12 -0.75 4.13 4.83 1s1hE1 VAL 102 HB 0.02 -0.09 0.14 -0.04 2.12 2.15 1s1hE1 VAL 102 HG13 0.04 0.10 -0.09 -0.04 0.97 0.98 1s1hE1 VAL 102 HG23 0.03 -0.06 -0.07 -0.04 0.95 0.81 1s1hE1 VAL 103 H 0.04 0.65 0.41 -0.55 8.24 8.78 1s1hE1 VAL 103 HA 0.03 0.29 1.12 -0.75 4.13 4.81 1s1hE1 VAL 103 HB 0.04 0.02 -0.04 -0.04 2.12 2.09 1s1hE1 VAL 103 HG13 0.03 0.01 -0.17 -0.04 0.97 0.80 1s1hE1 VAL 103 HG23 0.02 -0.01 -0.25 -0.04 0.95 0.67 1s1hE1 GLY 104 H 0.04 0.54 0.30 -0.55 8.43 8.77 1s1hE1 GLY 104 HA2 0.11 0.28 0.92 -0.51 4.01 4.80 1s1hE1 GLY 104 HA3 0.09 0.05 0.44 -0.51 4.01 4.08 1s1hE1 ASP 105 H 0.23 0.44 0.40 -0.55 8.40 8.92 1s1hE1 ASP 105 HA 0.08 0.44 0.79 -0.75 4.63 5.18 1s1hE1 ASP 105 HB2 0.31 -0.01 0.18 -0.04 2.71 3.15 1s1hE1 ASP 105 HB3 0.86 -0.14 0.26 -0.04 2.70 3.63 1s1hE1 SER 106 H 0.24 0.06 0.09 -0.55 8.46 8.30 1s1hE1 SER 106 HA 0.11 0.03 0.33 -0.75 4.49 4.21 1s1hE1 SER 106 HB2 -0.01 -0.07 -0.05 -0.04 3.95 3.78 1s1hE1 SER 106 HB3 -0.14 0.27 0.42 -0.04 3.93 4.45 1s1hE1 ASN 107 HA -1.69 0.08 1.30 -0.75 4.76 3.70 1s1hE1 ASN 107 HB2 -7.72 0.07 0.07 -0.04 2.88 -4.73 1s1hE1 ASN 107 HB3 -5.21 0.17 0.25 -0.04 2.79 -2.04 1s1hE1 GLY 108 H 0.64 0.08 0.01 -0.55 8.43 8.61 1s1hE1 GLY 108 HA2 -0.08 0.16 0.29 -0.51 4.01 3.87 1s1hE1 GLY 108 HA3 -0.52 0.19 1.00 -0.51 4.01 4.17 1s1hE1 HIS 109 H 0.13 -0.01 0.17 -0.55 8.41 8.15 1s1hE1 HIS 109 HA -0.06 0.46 1.20 -0.75 4.63 5.47 1s1hE1 HIS 109 HB2 0.03 -0.13 0.13 -0.04 3.26 3.25 1s1hE1 HIS 109 HB3 0.00 0.05 -0.03 -0.04 3.20 3.18 1s1hE1 HIS 109 HD2 -0.42 -0.03 -0.25 -0.04 6.97 6.22 1s1hE1 HIS 109 HE1 -0.05 -0.04 -0.07 -0.04 7.75 7.55 1s1hE1 VAL 110 H 0.04 0.52 0.37 -0.55 8.24 8.61 1s1hE1 VAL 110 HA 0.09 0.31 1.14 -0.75 4.13 4.91 1s1hE1 VAL 110 HB 0.05 -0.03 0.05 -0.04 2.12 2.14 1s1hE1 VAL 110 HG13 0.07 -0.00 -0.07 -0.04 0.97 0.93 1s1hE1 VAL 110 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.91 1s1hE1 GLY 111 H 0.06 0.54 0.46 -0.55 8.43 8.93 1s1hE1 GLY 111 HA2 0.06 0.16 1.03 -0.51 4.01 4.74 1s1hE1 GLY 111 HA3 0.05 0.32 0.34 -0.51 4.01 4.21 1s1hE1 LEU 112 H 0.05 0.38 0.31 -0.55 8.37 8.56 1s1hE1 LEU 112 HA 0.03 0.27 1.19 -0.75 4.35 5.09 1s1hE1 LEU 112 HB2 0.06 0.00 -0.05 -0.04 1.64 1.61 1s1hE1 LEU 112 HB3 0.04 -0.01 0.09 -0.04 1.64 1.73 1s1hE1 LEU 112 HG 0.03 -0.07 -0.08 -0.04 1.64 1.48 1s1hE1 LEU 112 HD13 0.00 -0.00 -0.38 -0.04 0.93 0.50 1s1hE1 LEU 112 HD23 0.02 0.05 -0.05 -0.04 0.89 0.87 1s1hE1 GLY 113 H 0.02 0.52 0.35 -0.55 8.43 8.78 1s1hE1 GLY 113 HA2 0.01 0.18 0.86 -0.51 4.01 4.54 1s1hE1 GLY 113 HA3 0.01 0.11 0.26 -0.51 4.01 3.88 1s1hE1 ILE 114 H 0.00 0.26 0.12 -0.55 8.25 8.08 1s1hE1 ILE 114 HA 0.01 0.37 1.27 -0.75 4.18 5.08 1s1hE1 ILE 114 HB 0.00 -0.04 -0.02 -0.04 1.89 1.78 1s1hE1 ILE 114 HG12 -0.01 0.04 0.10 -0.04 1.49 1.57 1s1hE1 ILE 114 HG13 -0.00 0.00 0.21 -0.04 1.21 1.38 1s1hE1 ILE 114 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.72 1s1hE1 ILE 114 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 1s1hE1 LYS 115 H 0.02 0.45 0.28 -0.55 8.42 8.61 1s1hE1 LYS 115 HA 0.01 0.29 1.23 -0.75 4.32 5.09 1s1hE1 LYS 115 HB2 0.01 -0.02 -0.42 -0.04 1.87 1.39 1s1hE1 LYS 115 HB3 0.01 0.02 -0.04 -0.04 1.79 1.74 1s1hE1 LYS 115 HG2 0.01 -0.02 0.09 -0.04 1.46 1.50 1s1hE1 LYS 115 HG3 0.01 0.03 -0.38 -0.04 1.46 1.08 1s1hE1 LYS 115 HD2 0.01 0.49 -0.15 -0.04 1.69 1.99 1s1hE1 LYS 115 HD3 0.01 -0.10 -0.05 -0.04 1.68 1.50 1s1hE1 LYS 115 HE2 0.01 -0.05 0.01 -0.04 2.99 2.91 1s1hE1 LYS 115 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1s1hE1 THR 116 H 0.02 0.21 0.21 -0.55 8.28 8.17 1s1hE1 THR 116 HA 0.05 0.33 1.20 -0.75 4.39 5.21 1s1hE1 THR 116 HB 0.01 -0.04 0.04 -0.04 4.32 4.29 1s1hE1 THR 116 HG23 0.02 0.08 -0.15 -0.04 1.22 1.13 1s1hE1 ALA 117 H 0.08 0.70 0.38 -0.55 8.40 9.02 1s1hE1 ALA 117 HA 0.04 0.14 0.54 -0.75 4.34 4.30 1s1hE1 ALA 117 HB3 0.04 0.04 -0.09 -0.04 1.41 1.35 1s1hE1 LYS 118 H 0.05 0.17 0.18 -0.55 8.42 8.26 1s1hE1 LYS 118 HA 0.10 0.15 0.47 -0.75 4.32 4.28 1s1hE1 LYS 118 HB2 0.04 0.02 0.16 -0.04 1.87 2.04 1s1hE1 LYS 118 HB3 0.04 -0.05 0.05 -0.04 1.79 1.80 1s1hE1 LYS 118 HG2 0.05 0.11 0.13 -0.04 1.46 1.71 1s1hE1 LYS 118 HG3 0.03 -0.00 0.04 -0.04 1.46 1.49 1s1hE1 LYS 118 HD2 0.04 -0.05 -0.10 -0.04 1.69 1.54 1s1hE1 LYS 118 HD3 0.10 -0.00 0.08 -0.04 1.68 1.82 1s1hE1 LYS 118 HE2 0.06 0.09 0.08 -0.04 2.99 3.18 1s1hE1 LYS 118 HE3 0.04 -0.00 0.03 -0.04 2.99 3.02 1s1hE1 GLU 119 H 0.05 0.03 -0.18 -0.55 8.60 7.95 1s1hE1 GLU 119 HA -0.02 0.37 1.09 -0.75 4.29 4.98 1s1hE1 GLU 119 HB2 -0.06 -0.03 0.08 -0.04 2.09 2.04 1s1hE1 GLU 119 HB3 -0.01 0.12 -0.03 -0.04 1.99 2.03 1s1hE1 GLU 119 HG2 0.00 0.09 0.03 -0.04 2.34 2.42 1s1hE1 GLU 119 HG3 -0.02 -0.51 -0.22 -0.04 2.34 1.55 1s1hE1 VAL 120 H -0.29 0.23 0.11 -0.55 8.24 7.74 1s1hE1 VAL 120 HA -0.11 0.15 0.25 -0.75 4.13 3.66 1s1hE1 VAL 120 HB -0.23 -0.02 0.09 -0.04 2.12 1.92 1s1hE1 VAL 120 HG13 -0.09 0.02 -0.16 -0.04 0.97 0.69 1s1hE1 VAL 120 HG23 -0.81 0.03 0.00 -0.04 0.95 0.13 1s1hE1 ALA 121 H -0.08 0.11 -0.11 -0.55 8.40 7.77 1s1hE1 ALA 121 HA -0.04 0.13 0.27 -0.75 4.34 3.95 1s1hE1 ALA 121 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 1s1hE1 GLY 122 H -0.02 0.05 -0.29 -0.55 8.43 7.62 1s1hE1 GLY 122 HA2 -0.00 0.09 0.23 -0.51 4.01 3.82 1s1hE1 GLY 122 HA3 0.00 0.02 0.22 -0.51 4.01 3.74 1s1hE1 ALA 123 H 0.01 0.34 -0.50 -0.55 8.40 7.70 1s1hE1 ALA 123 HA 0.03 0.03 0.06 -0.75 4.34 3.70 1s1hE1 ALA 123 HB3 0.06 0.08 -0.02 -0.04 1.41 1.49 1s1hE1 ILE 124 H 0.00 0.52 -0.09 -0.55 8.25 8.13 1s1hE1 ILE 124 HA 0.01 0.03 0.23 -0.75 4.18 3.70 1s1hE1 ILE 124 HB -0.00 -0.01 0.04 -0.04 1.89 1.88 1s1hE1 ILE 124 HG12 0.00 0.02 -0.19 -0.04 1.49 1.28 1s1hE1 ILE 124 HG13 0.01 -0.02 -0.05 -0.04 1.21 1.11 1s1hE1 ILE 124 HG23 -0.01 0.05 0.08 -0.04 0.93 1.00 1s1hE1 ILE 124 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.76 1s1hE1 ARG 125 H -0.00 0.60 -0.14 -0.55 8.46 8.37 1s1hE1 ARG 125 HA 0.00 0.04 0.29 -0.75 4.34 3.92 1s1hE1 ARG 125 HB2 -0.00 -0.01 0.01 -0.04 1.90 1.85 1s1hE1 ARG 125 HB3 -0.00 -0.03 0.05 -0.04 1.80 1.78 1s1hE1 ARG 125 HG2 -0.00 0.05 0.14 -0.04 1.67 1.82 1s1hE1 ARG 125 HG3 0.00 0.07 -0.09 -0.04 1.67 1.62 1s1hE1 ARG 125 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.13 1s1hE1 ARG 125 HD3 -0.00 -0.06 -0.10 -0.04 3.22 3.01 1s1hE1 ALA 126 H 0.01 0.57 -0.33 -0.55 8.40 8.10 1s1hE1 ALA 126 HA 0.01 -0.01 0.31 -0.75 4.34 3.89 1s1hE1 ALA 126 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1s1hE1 GLY 127 H 0.01 0.65 -0.17 -0.55 8.43 8.38 1s1hE1 GLY 127 HA2 0.01 -0.05 0.15 -0.51 4.01 3.61 1s1hE1 GLY 127 HA3 0.01 0.09 0.24 -0.51 4.01 3.84 1s1hE1 ILE 128 H 0.01 0.60 -0.17 -0.55 8.25 8.14 1s1hE1 ILE 128 HA 0.01 0.03 0.16 -0.75 4.18 3.62 1s1hE1 ILE 128 HB 0.01 0.06 0.12 -0.04 1.89 2.04 1s1hE1 ILE 128 HG12 0.01 -0.02 -0.07 -0.04 1.49 1.36 1s1hE1 ILE 128 HG13 0.01 0.32 0.04 -0.04 1.21 1.54 1s1hE1 ILE 128 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 1s1hE1 ILE 128 HD13 0.00 -0.05 -0.12 -0.04 0.88 0.67 1s1hE1 ILE 129 H 0.01 0.53 -0.21 -0.55 8.25 8.02 1s1hE1 ILE 129 HA 0.01 0.01 0.24 -0.75 4.18 3.68 1s1hE1 ILE 129 HB 0.01 -0.01 0.08 -0.04 1.89 1.92 1s1hE1 ILE 129 HG12 0.01 0.00 -0.10 -0.04 1.49 1.36 1s1hE1 ILE 129 HG13 0.01 -0.01 0.03 -0.04 1.21 1.19 1s1hE1 ILE 129 HG23 0.01 0.08 0.01 -0.04 0.93 0.99 1s1hE1 ILE 129 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 1s1hE1 ILE 130 H 0.01 0.48 -0.23 -0.55 8.25 7.97 1s1hE1 ILE 130 HA 0.01 -0.05 0.34 -0.75 4.18 3.73 1s1hE1 ILE 130 HB 0.01 -0.02 0.06 -0.04 1.89 1.89 1s1hE1 ILE 130 HG12 0.00 -0.07 0.02 -0.04 1.49 1.40 1s1hE1 ILE 130 HG13 0.01 0.14 -0.00 -0.04 1.21 1.31 1s1hE1 ILE 130 HG23 0.01 0.05 -0.04 -0.04 0.93 0.91 1s1hE1 ILE 130 HD13 0.01 -0.03 0.03 -0.04 0.88 0.85 1s1hE1 ALA 131 H 0.01 0.70 -0.18 -0.55 8.40 8.39 1s1hE1 ALA 131 HA 0.02 0.14 -0.10 -0.75 4.34 3.65 1s1hE1 ALA 131 HB3 0.02 -0.02 -0.20 -0.04 1.41 1.18 1s1hE1 LYS 132 H 0.02 0.40 -0.31 -0.55 8.42 7.97 1s1hE1 LYS 132 HA 0.02 -0.06 0.17 -0.75 4.32 3.69 1s1hE1 LYS 132 HB2 0.01 0.02 0.05 -0.04 1.87 1.91 1s1hE1 LYS 132 HB3 0.01 0.06 0.01 -0.04 1.79 1.84 1s1hE1 LYS 132 HG2 0.01 -0.05 -0.12 -0.04 1.46 1.25 1s1hE1 LYS 132 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 1s1hE1 LYS 132 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.56 1s1hE1 LYS 132 HD3 0.00 -0.05 -0.06 -0.04 1.68 1.53 1s1hE1 LYS 132 HE2 0.01 0.00 -0.07 -0.04 2.99 2.89 1s1hE1 LYS 132 HE3 0.01 0.08 -0.09 -0.04 2.99 2.95 1s1hE1 LEU 133 H 0.02 0.29 -0.35 -0.55 8.37 7.77 1s1hE1 LEU 133 HA 0.02 -0.05 0.67 -0.75 4.35 4.23 1s1hE1 LEU 133 HB2 0.01 -0.09 0.07 -0.04 1.64 1.59 1s1hE1 LEU 133 HB3 0.01 0.16 0.09 -0.04 1.64 1.86 1s1hE1 LEU 133 HG 0.01 -0.08 0.02 -0.04 1.64 1.54 1s1hE1 LEU 133 HD13 0.01 0.05 -0.20 -0.04 0.93 0.75 1s1hE1 LEU 133 HD23 0.01 -0.09 0.12 -0.04 0.89 0.90 1s1hE1 SER 134 H 0.02 -0.03 0.13 -0.55 8.46 8.04 1s1hE1 SER 134 HA 0.03 -0.07 0.42 -0.75 4.49 4.12 1s1hE1 SER 134 HB2 0.02 -0.15 0.03 -0.04 3.95 3.80 1s1hE1 SER 134 HB3 0.02 0.36 0.32 -0.04 3.93 4.59 1s1hE1 VAL 135 H 0.05 -0.03 0.09 -0.55 8.24 7.81 1s1hE1 VAL 135 HA 0.06 0.30 0.90 -0.75 4.13 4.64 1s1hE1 VAL 135 HB 0.07 0.12 -0.09 -0.04 2.12 2.18 1s1hE1 VAL 135 HG13 0.10 -0.05 -0.08 -0.04 0.97 0.89 1s1hE1 VAL 135 HG23 0.14 -0.01 -0.18 -0.04 0.95 0.87 1s1hE1 ILE 136 H 0.04 0.81 0.41 -0.55 8.25 8.96 1s1hE1 ILE 136 HA 0.01 0.19 1.13 -0.75 4.18 4.75 1s1hE1 ILE 136 HB 0.04 -0.07 -0.08 -0.04 1.89 1.73 1s1hE1 ILE 136 HG12 -0.07 -0.07 -0.08 -0.04 1.49 1.23 1s1hE1 ILE 136 HG13 -0.07 0.26 -0.09 -0.04 1.21 1.27 1s1hE1 ILE 136 HG23 -0.02 0.03 -0.18 -0.04 0.93 0.71 1s1hE1 ILE 136 HD13 0.00 -0.03 0.06 -0.04 0.88 0.87 1s1hE1 PRO 137 HA -0.42 0.39 0.73 -0.51 4.44 4.63 1s1hE1 PRO 137 HB2 -0.12 -0.01 0.14 -0.04 2.28 2.25 1s1hE1 PRO 137 HB3 -0.25 0.02 0.11 -0.04 2.02 1.86 1s1hE1 PRO 137 HG2 -0.02 -0.03 0.06 -0.04 2.03 2.00 1s1hE1 PRO 137 HG3 -0.01 0.01 -0.03 -0.04 2.03 1.95 1s1hE1 PRO 137 HD2 -0.03 0.08 0.22 -0.04 3.68 3.91 1s1hE1 PRO 137 HD3 0.01 0.21 -0.13 -0.04 3.65 3.70 1s1hE1 ILE 138 HA -0.09 -0.01 0.21 -0.75 4.18 3.54 1s1hE1 ILE 138 HB -0.04 -0.04 -0.00 -0.04 1.89 1.76 1s1hE1 ILE 138 HG12 -0.02 -0.00 -0.47 -0.04 1.49 0.96 1s1hE1 ILE 138 HG13 -0.05 0.00 -0.07 -0.04 1.21 1.05 1s1hE1 ILE 138 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 1s1hE1 ILE 138 HD13 -0.01 -0.02 -0.18 -0.04 0.88 0.63 1s1hE1 ARG 139 H -0.06 0.14 -0.08 -0.55 8.46 7.89 1s1hE1 ARG 139 HA -0.04 0.16 0.43 -0.75 4.34 4.14 1s1hE1 ARG 139 HB2 -0.03 -0.08 0.07 -0.04 1.90 1.81 1s1hE1 ARG 139 HB3 -0.02 -0.05 -0.01 -0.04 1.80 1.69 1s1hE1 ARG 139 HG2 -0.09 0.12 -0.17 -0.04 1.67 1.49 1s1hE1 ARG 139 HG3 -0.05 -0.12 -0.14 -0.04 1.67 1.31 1s1hE1 ARG 139 HD2 -0.04 -0.03 -0.06 -0.04 3.22 3.06 1s1hE1 ARG 139 HD3 -0.07 0.09 -0.12 -0.04 3.22 3.08 1s1hE1 ARG 140 H 0.02 0.47 0.14 -0.55 8.46 8.53 1s1hE1 ARG 140 HA 0.02 0.24 0.81 -0.75 4.34 4.66 1s1hE1 ARG 140 HB2 0.04 -0.03 -0.24 -0.04 1.90 1.63 1s1hE1 ARG 140 HB3 0.06 0.17 -0.03 -0.04 1.80 1.96 1s1hE1 ARG 140 HG2 0.03 -0.75 0.28 -0.04 1.67 1.19 1s1hE1 ARG 140 HG3 0.05 0.07 -0.07 -0.04 1.67 1.68 1s1hE1 ARG 140 HD2 0.15 -0.19 0.13 -0.04 3.22 3.26 1s1hE1 ARG 140 HD3 0.09 0.02 -0.54 -0.04 3.22 2.75 1s1hE1 GLY 141 H 0.02 0.11 0.02 -0.55 8.43 8.03 1s1hE1 GLY 141 HA2 0.05 -0.20 0.51 -0.51 4.01 3.85 1s1hE1 GLY 141 HA3 -0.01 -0.02 0.13 -0.51 4.01 3.60 1s1hE1 TYR 142 H 0.14 0.12 0.15 -0.55 8.29 8.15 1s1hE1 TYR 142 HA 0.08 0.63 0.92 -0.75 4.56 5.44 1s1hE1 TYR 142 HB2 0.05 -0.01 -0.80 -0.04 3.06 2.26 1s1hE1 TYR 142 HB3 0.08 0.04 0.04 -0.04 2.98 3.10 1s1hE1 TYR 142 HD2 0.14 0.27 0.04 -0.04 7.15 7.56 1s1hE1 TYR 142 HE2 0.23 -0.21 0.17 -0.04 6.85 7.00 1s1hE1 TRP 143 H -1.01 0.05 0.21 -0.55 7.97 6.68 1s1hE1 TRP 143 HA -0.20 0.01 0.36 -0.75 4.62 4.03 1s1hE1 TRP 143 HB2 -0.39 0.06 0.09 -0.04 3.23 2.95 1s1hE1 TRP 143 HB3 0.03 0.01 0.02 -0.04 3.23 3.24 1s1hE1 TRP 143 HD1 -0.06 -0.33 0.20 -0.04 7.22 6.99 1s1hE1 TRP 143 HE1 -0.02 -0.05 0.05 -0.04 10.20 10.14 1s1hE1 TRP 143 HE3 0.09 0.02 -0.00 -0.04 7.59 7.66 1s1hE1 TRP 143 HZ2 -0.00 -0.05 0.02 -0.04 7.44 7.37 1s1hE1 TRP 143 HZ3 0.04 -0.02 0.00 -0.04 7.13 7.11 1s1hE1 TRP 143 HH2 0.01 -0.04 0.01 -0.04 7.19 7.13 1s1hE1 GLY 144 H 0.57 0.04 0.16 -0.55 8.43 8.65 1s1hE1 GLY 144 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 1s1hE1 GLY 144 HA3 -0.02 -0.06 0.38 -0.51 4.01 3.80 1s1hE1 THR 145 H -0.03 0.29 0.09 -0.55 8.28 8.09 1s1hE1 THR 145 HA -0.13 -0.02 0.38 -0.75 4.39 3.86 1s1hE1 THR 145 HB 0.00 0.19 0.11 -0.04 4.32 4.58 1s1hE1 THR 145 HG23 -0.07 -0.09 0.13 -0.04 1.22 1.15 1s1hE1 ASN 146 H -0.02 0.10 0.14 -0.55 8.53 8.21 1s1hE1 ASN 146 HA -0.01 0.03 0.64 -0.75 4.76 4.66 1s1hE1 ASN 146 HB2 -0.00 0.08 0.07 -0.04 2.88 2.98 1s1hE1 ASN 146 HB3 -0.01 -0.05 0.13 -0.04 2.79 2.82 1s1hE1 ASN 146 HD21 -0.00 0.05 0.03 -0.04 7.03 7.07 1s1hE1 ASN 146 HD22 -0.01 -0.06 0.08 -0.04 7.74 7.71 1s1hE1 LEU 147 H 0.00 0.08 0.20 -0.55 8.37 8.11 1s1hE1 LEU 147 HA 0.03 0.16 0.74 -0.75 4.35 4.53 1s1hE1 LEU 147 HB2 0.00 -0.04 0.13 -0.04 1.64 1.69 1s1hE1 LEU 147 HB3 0.01 0.10 0.06 -0.04 1.64 1.76 1s1hE1 LEU 147 HG 0.00 0.00 0.04 -0.04 1.64 1.64 1s1hE1 LEU 147 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 1s1hE1 LEU 147 HD23 0.02 0.01 -0.11 -0.04 0.89 0.76 1s1hE1 GLY 148 H 0.04 -0.06 0.11 -0.55 8.43 7.97 1s1hE1 GLY 148 HA2 0.02 0.10 0.54 -0.51 4.01 4.16 1s1hE1 GLY 148 HA3 0.03 0.80 0.04 -0.51 4.01 4.37 1s1hE1 GLN 149 H 0.01 0.22 -0.22 -0.55 8.47 7.94 1s1hE1 GLN 149 HA -0.00 0.45 1.46 -0.75 4.36 5.51 1s1hE1 GLN 149 HB2 0.01 0.29 -0.30 -0.04 2.15 2.11 1s1hE1 GLN 149 HB3 0.01 -0.04 -0.27 -0.04 2.02 1.69 1s1hE1 GLN 149 HG2 0.01 0.06 -0.21 -0.04 2.40 2.21 1s1hE1 GLN 149 HG3 0.01 -0.05 -0.32 -0.04 2.39 1.98 1s1hE1 GLN 149 HE21 0.01 0.06 0.04 -0.04 6.97 7.04 1s1hE1 GLN 149 HE22 0.01 -0.06 -0.02 -0.04 7.69 7.57 1s1hE1 PRO 150 HA -0.20 0.01 0.33 -0.51 4.44 4.07 1s1hE1 PRO 150 HB2 -0.11 0.00 0.10 -0.04 2.28 2.23 1s1hE1 PRO 150 HB3 -0.10 0.04 0.12 -0.04 2.02 2.04 1s1hE1 PRO 150 HG2 -0.00 0.02 0.11 -0.04 2.03 2.11 1s1hE1 PRO 150 HG3 -0.02 0.03 0.09 -0.04 2.03 2.10 1s1hE1 PRO 150 HD2 -0.00 0.13 0.05 -0.04 3.68 3.82 1s1hE1 PRO 150 HD3 -0.02 0.25 0.20 -0.04 3.65 4.04 1s1hE1 HIS 151 H -0.13 0.10 0.33 -0.55 8.41 8.17 1s1hE1 HIS 151 HA 0.02 0.18 0.47 -0.75 4.63 4.54 1s1hE1 HIS 151 HB2 0.02 0.18 0.08 -0.04 3.26 3.49 1s1hE1 HIS 151 HB3 0.01 -0.26 0.33 -0.04 3.20 3.24 1s1hE1 HIS 151 HD2 0.01 -0.02 -0.10 -0.04 6.97 6.81 1s1hE1 HIS 151 HE1 0.00 0.03 -0.00 -0.04 7.75 7.74 1s1hE1 SER 152 H 0.04 0.54 -0.69 -0.55 8.46 7.81 1s1hE1 SER 152 HA 0.06 0.22 1.08 -0.75 4.49 5.09 1s1hE1 SER 152 HB2 0.06 0.09 -0.07 -0.04 3.95 3.99 1s1hE1 SER 152 HB3 0.03 -0.07 -0.16 -0.04 3.93 3.69 1s1hE1 LEU 153 H 0.03 0.10 0.17 -0.55 8.37 8.12 1s1hE1 LEU 153 HA 0.01 0.27 0.75 -0.75 4.35 4.62 1s1hE1 LEU 153 HB2 0.01 -0.00 -0.04 -0.04 1.64 1.57 1s1hE1 LEU 153 HB3 0.02 -0.04 -0.05 -0.04 1.64 1.53 1s1hE1 LEU 153 HG 0.01 -0.27 -0.02 -0.04 1.64 1.32 1s1hE1 LEU 153 HD13 -0.02 0.03 0.06 -0.04 0.93 0.95 1s1hE1 LEU 153 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 1s1hE1 ALA 154 H 0.01 0.22 0.17 -0.55 8.40 8.25 1s1hE1 ALA 154 HA 0.01 0.05 0.33 -0.75 4.34 3.98 1s1hE1 ALA 154 HB3 0.02 0.00 0.11 -0.04 1.41 1.49 1s1hE1 THR 155 H 0.01 0.19 -0.00 -0.55 8.28 7.94 1s1hE1 THR 155 HA 0.02 0.19 0.74 -0.75 4.39 4.58 1s1hE1 THR 155 HB 0.02 -0.07 0.17 -0.04 4.32 4.40 1s1hE1 THR 155 HG23 0.02 -0.02 -0.24 -0.04 1.22 0.94 1s1hE1 LYS 156 H 0.02 0.10 0.19 -0.55 8.42 8.17 1s1hE1 LYS 156 HA 0.02 0.27 0.75 -0.75 4.32 4.61 1s1hE1 LYS 156 HB2 0.02 -0.06 0.21 -0.04 1.87 2.00 1s1hE1 LYS 156 HB3 0.02 -0.08 0.16 -0.04 1.79 1.84 1s1hE1 LYS 156 HG2 0.02 -0.12 -0.23 -0.04 1.46 1.09 1s1hE1 LYS 156 HG3 0.03 0.65 0.19 -0.04 1.46 2.29 1s1hE1 LYS 156 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 1s1hE1 LYS 156 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 1s1hE1 LYS 156 HE2 0.03 -0.05 -0.13 -0.04 2.99 2.79 1s1hE1 LYS 156 HE3 0.05 0.01 -0.24 -0.04 2.99 2.76 1s1hE1 THR 157 H 0.02 0.39 0.37 -0.55 8.28 8.51 1s1hE1 THR 157 HA 0.02 0.16 0.89 -0.75 4.39 4.70 1s1hE1 THR 157 HB -0.00 -0.04 0.02 -0.04 4.32 4.26 1s1hE1 THR 157 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 1s1hE1 THR 158 H 0.02 0.25 0.19 -0.55 8.28 8.19 1s1hE1 THR 158 HA 0.02 0.30 1.21 -0.75 4.39 5.17 1s1hE1 THR 158 HB 0.02 -0.02 -0.01 -0.04 4.32 4.26 1s1hE1 THR 158 HG23 0.02 -0.01 -0.00 -0.04 1.22 1.18 1s1hE1 GLY 159 H 0.02 0.66 0.35 -0.55 8.43 8.90 1s1hE1 GLY 159 HA2 0.01 0.19 1.05 -0.51 4.01 4.75 1s1hE1 GLY 159 HA3 0.01 0.06 0.26 -0.51 4.01 3.84 1s1hE1 LYS 160 H 0.02 0.24 0.17 -0.55 8.42 8.29 1s1hE1 LYS 160 HA 0.02 0.28 1.16 -0.75 4.32 5.02 1s1hE1 LYS 160 HB2 0.01 -0.06 -0.05 -0.04 1.87 1.73 1s1hE1 LYS 160 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 1s1hE1 LYS 160 HG2 0.01 0.17 -0.23 -0.04 1.46 1.37 1s1hE1 LYS 160 HG3 0.01 0.05 -0.32 -0.04 1.46 1.17 1s1hE1 LYS 160 HD2 0.01 -0.05 -0.11 -0.04 1.69 1.50 1s1hE1 LYS 160 HD3 0.01 -0.04 -0.07 -0.04 1.68 1.54 1s1hE1 LYS 160 HE2 0.01 0.03 -0.13 -0.04 2.99 2.86 1s1hE1 LYS 160 HE3 0.01 -0.06 -0.07 -0.04 2.99 2.83 1s1hE1 CYS 161 H 0.02 0.87 0.21 -0.55 8.50 9.05 1s1hE1 CYS 161 HA 0.02 0.16 0.90 -0.75 4.58 4.90 1s1hE1 CYS 161 HB2 0.03 0.04 -0.10 -0.04 2.97 2.90 1s1hE1 CYS 161 HB3 0.02 -0.02 0.14 -0.04 2.97 3.07 1s1hE1 GLY 162 H 0.01 0.17 0.07 -0.55 8.43 8.13 1s1hE1 GLY 162 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 1s1hE1 GLY 162 HA3 0.01 -0.01 0.56 -0.51 4.01 4.07 1s1hE1 SER 163 H 0.01 0.08 0.20 -0.55 8.46 8.19 1s1hE1 SER 163 HA 0.01 0.18 0.58 -0.75 4.49 4.50 1s1hE1 SER 163 HB2 0.01 -0.05 0.12 -0.04 3.95 3.98 1s1hE1 SER 163 HB3 0.01 -0.09 0.19 -0.04 3.93 4.00 1s1hE1 VAL 164 H 0.01 0.36 -0.16 -0.55 8.24 7.90 1s1hE1 VAL 164 HA 0.01 0.28 0.62 -0.75 4.13 4.29 1s1hE1 VAL 164 HB 0.01 0.11 -0.03 -0.04 2.12 2.17 1s1hE1 VAL 164 HG13 0.01 -0.01 -0.28 -0.04 0.97 0.65 1s1hE1 VAL 164 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.78 1s1hE1 THR 165 H 0.01 0.78 0.40 -0.55 8.28 8.93 1s1hE1 THR 165 HA 0.02 0.30 1.19 -0.75 4.39 5.14 1s1hE1 THR 165 HB 0.01 -0.09 -0.03 -0.04 4.32 4.17 1s1hE1 THR 165 HG23 0.02 -0.00 -0.26 -0.04 1.22 0.93 1s1hE1 VAL 166 H 0.02 0.76 0.39 -0.55 8.24 8.86 1s1hE1 VAL 166 HA 0.01 0.20 1.25 -0.75 4.13 4.85 1s1hE1 VAL 166 HB 0.01 -0.01 0.01 -0.04 2.12 2.10 1s1hE1 VAL 166 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 1s1hE1 VAL 166 HG23 0.02 0.04 -0.13 -0.04 0.95 0.84 1s1hE1 ARG 167 H 0.02 0.54 0.40 -0.55 8.46 8.87 1s1hE1 ARG 167 HA 0.03 0.28 1.32 -0.75 4.34 5.21 1s1hE1 ARG 167 HB2 0.06 -0.07 0.06 -0.04 1.90 1.92 1s1hE1 ARG 167 HB3 0.05 0.06 -0.07 -0.04 1.80 1.81 1s1hE1 ARG 167 HG2 0.03 0.03 -0.08 -0.04 1.67 1.60 1s1hE1 ARG 167 HG3 0.03 -0.05 -0.30 -0.04 1.67 1.30 1s1hE1 ARG 167 HD2 0.05 -0.02 -0.13 -0.04 3.22 3.08 1s1hE1 ARG 167 HD3 0.03 0.03 -0.11 -0.04 3.22 3.14 1s1hE1 LEU 168 H 0.03 0.67 0.38 -0.55 8.37 8.90 1s1hE1 LEU 168 HA 0.04 0.21 1.16 -0.75 4.35 5.01 1s1hE1 LEU 168 HB2 0.02 -0.04 0.17 -0.04 1.64 1.74 1s1hE1 LEU 168 HB3 0.02 0.04 -0.01 -0.04 1.64 1.64 1s1hE1 LEU 168 HG 0.01 -0.05 -0.22 -0.04 1.64 1.34 1s1hE1 LEU 168 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.78 1s1hE1 LEU 168 HD23 0.01 0.03 -0.13 -0.04 0.89 0.76 1s1hE1 ILE 169 H 0.10 0.70 0.38 -0.55 8.25 8.88 1s1hE1 ILE 169 HA 0.04 0.11 0.87 -0.75 4.18 4.45 1s1hE1 ILE 169 HB 0.07 -0.07 -0.16 -0.04 1.89 1.69 1s1hE1 ILE 169 HG12 0.02 -0.05 0.10 -0.04 1.49 1.52 1s1hE1 ILE 169 HG13 -0.01 -0.08 -0.02 -0.04 1.21 1.06 1s1hE1 ILE 169 HG23 0.16 0.12 -0.02 -0.04 0.93 1.15 1s1hE1 ILE 169 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 1s1hE1 PRO 170 HA 0.04 0.04 0.63 -0.51 4.44 4.65 1s1hE1 PRO 170 HB2 0.02 -0.03 -0.06 -0.04 2.28 2.18 1s1hE1 PRO 170 HB3 0.03 0.19 0.11 -0.04 2.02 2.31 1s1hE1 PRO 170 HG2 0.02 0.04 -0.36 -0.04 2.03 1.68 1s1hE1 PRO 170 HG3 0.02 -0.00 -0.40 -0.04 2.03 1.61 1s1hE1 PRO 170 HD2 0.02 0.05 0.06 -0.04 3.68 3.77 1s1hE1 PRO 170 HD3 0.03 0.21 -0.32 -0.04 3.65 3.53 1s1hE1 ALA 171 H 0.05 0.32 0.23 -0.55 8.40 8.45 1s1hE1 ALA 171 HA 0.04 0.18 0.89 -0.75 4.34 4.70 1s1hE1 ALA 171 HB3 0.07 -0.02 -0.20 -0.04 1.41 1.22 1s1hE1 PRO 172 HA 0.03 0.13 0.58 -0.51 4.44 4.68 1s1hE1 PRO 172 HB2 0.02 0.07 -0.02 -0.04 2.28 2.32 1s1hE1 PRO 172 HB3 0.02 -0.00 0.12 -0.04 2.02 2.12 1s1hE1 PRO 172 HG2 0.02 0.02 0.03 -0.04 2.03 2.06 1s1hE1 PRO 172 HG3 0.02 0.05 -0.02 -0.04 2.03 2.04 1s1hE1 PRO 172 HD2 0.03 0.11 0.17 -0.04 3.68 3.95 1s1hE1 PRO 172 HD3 0.02 0.21 0.01 -0.04 3.65 3.85 1s1hE1 ARG 173 H 0.04 0.11 0.15 -0.55 8.46 8.20 1s1hE1 ARG 173 HA 0.07 0.08 0.42 -0.75 4.34 4.15 1s1hE1 ARG 173 HB2 0.05 -0.02 0.10 -0.04 1.90 1.99 1s1hE1 ARG 173 HB3 0.08 -0.01 0.02 -0.04 1.80 1.85 1s1hE1 ARG 173 HG2 0.19 0.06 0.01 -0.04 1.67 1.88 1s1hE1 ARG 173 HG3 0.07 0.02 0.08 -0.04 1.67 1.81 1s1hE1 ARG 173 HD2 0.04 0.03 0.03 -0.04 3.22 3.28 1s1hE1 ARG 173 HD3 0.06 -0.04 0.03 -0.04 3.22 3.23 1s1hE1 GLY 174 H 0.02 0.14 0.13 -0.55 8.43 8.18 1s1hE1 GLY 174 HA2 0.01 0.00 0.30 -0.51 4.01 3.81 1s1hE1 GLY 174 HA3 0.02 0.17 0.65 -0.51 4.01 4.33 1s1hE1 SER 175 H 0.03 0.28 -0.26 -0.55 8.46 7.96 1s1hE1 SER 175 HA 0.03 0.04 0.40 -0.75 4.49 4.21 1s1hE1 SER 175 HB2 0.04 -0.01 0.04 -0.04 3.95 3.99 1s1hE1 SER 175 HB3 0.06 -0.02 -0.04 -0.04 3.93 3.89 1s1hE1 GLY 176 H 0.01 -0.03 -0.01 -0.55 8.43 7.85 1s1hE1 GLY 176 HA2 -0.01 0.07 0.35 -0.51 4.01 3.90 1s1hE1 GLY 176 HA3 -0.00 0.14 0.63 -0.51 4.01 4.28 1s1hE1 ILE 177 H -0.02 0.13 0.10 -0.55 8.25 7.92 1s1hE1 ILE 177 HA -0.01 0.03 0.70 -0.75 4.18 4.15 1s1hE1 ILE 177 HB -0.01 0.14 -0.17 -0.04 1.89 1.81 1s1hE1 ILE 177 HG12 -0.03 -0.11 -0.35 -0.04 1.49 0.96 1s1hE1 ILE 177 HG13 -0.02 0.01 -0.26 -0.04 1.21 0.90 1s1hE1 ILE 177 HG23 -0.02 -0.02 0.11 -0.04 0.93 0.96 1s1hE1 ILE 177 HD13 -0.01 0.03 -0.19 -0.04 0.88 0.67 1s1hE1 VAL 178 H -0.05 0.71 0.16 -0.55 8.24 8.52 1s1hE1 VAL 178 HA -0.07 0.11 0.74 -0.75 4.13 4.15 1s1hE1 VAL 178 HB -0.23 0.00 0.34 -0.04 2.12 2.19 1s1hE1 VAL 178 HG13 -0.24 -0.03 -0.10 -0.04 0.97 0.56 1s1hE1 VAL 178 HG23 0.01 0.03 -0.10 -0.04 0.95 0.85 1s1hE1 ALA 179 H -0.08 0.44 0.17 -0.55 8.40 8.39 1s1hE1 ALA 179 HA -0.14 0.08 0.54 -0.75 4.34 4.06 1s1hE1 ALA 179 HB3 -0.06 -0.01 -0.23 -0.04 1.41 1.07 1s1hE1 SER 180 H -0.05 0.06 0.08 -0.55 8.46 8.01 1s1hE1 SER 180 HA -0.03 0.20 0.55 -0.75 4.49 4.46 1s1hE1 SER 180 HB2 -0.02 -0.14 0.04 -0.04 3.95 3.78 1s1hE1 SER 180 HB3 -0.02 0.03 0.15 -0.04 3.93 4.06 1s1hE1 PRO 181 HA -0.01 0.16 0.36 -0.51 4.44 4.44 1s1hE1 PRO 181 HB2 -0.01 -0.03 0.12 -0.04 2.28 2.32 1s1hE1 PRO 181 HB3 -0.01 0.10 0.08 -0.04 2.02 2.16 1s1hE1 PRO 181 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 1s1hE1 PRO 181 HG3 -0.01 0.13 0.08 -0.04 2.03 2.19 1s1hE1 PRO 181 HD2 -0.01 0.08 0.25 -0.04 3.68 3.96 1s1hE1 PRO 181 HD3 -0.02 0.26 0.22 -0.04 3.65 4.06 1s1hE1 ALA 182 H -0.01 0.11 -0.11 -0.55 8.40 7.85 1s1hE1 ALA 182 HA 0.00 0.10 0.13 -0.75 4.34 3.82 1s1hE1 ALA 182 HB3 0.00 0.00 0.00 -0.04 1.41 1.37 1s1hE1 VAL 183 H -0.01 0.01 -0.31 -0.55 8.24 7.38 1s1hE1 VAL 183 HA 0.01 0.08 0.22 -0.75 4.13 3.69 1s1hE1 VAL 183 HB -0.02 -0.01 -0.01 -0.04 2.12 2.03 1s1hE1 VAL 183 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.78 1s1hE1 VAL 183 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.85 1s1hE1 LYS 184 H -0.01 0.56 -0.34 -0.55 8.42 8.07 1s1hE1 LYS 184 HA -0.02 0.01 0.10 -0.75 4.32 3.66 1s1hE1 LYS 184 HB2 -0.02 0.05 -0.19 -0.04 1.87 1.67 1s1hE1 LYS 184 HB3 -0.01 0.03 0.07 -0.04 1.79 1.83 1s1hE1 LYS 184 HG2 -0.01 -0.03 -0.33 -0.04 1.46 1.05 1s1hE1 LYS 184 HG3 -0.02 0.00 -0.08 -0.04 1.46 1.32 1s1hE1 LYS 184 HD2 -0.02 0.09 -0.04 -0.04 1.69 1.68 1s1hE1 LYS 184 HD3 -0.01 -0.07 -0.07 -0.04 1.68 1.48 1s1hE1 LYS 184 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1s1hE1 LYS 184 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1s1hE1 LYS 185 H -0.00 0.75 -0.08 -0.55 8.42 8.53 1s1hE1 LYS 185 HA 0.00 0.01 0.16 -0.75 4.32 3.74 1s1hE1 LYS 185 HB2 0.01 -0.02 0.01 -0.04 1.87 1.82 1s1hE1 LYS 185 HB3 0.00 -0.02 0.05 -0.04 1.79 1.79 1s1hE1 LYS 185 HG2 0.01 0.30 0.13 -0.04 1.46 1.86 1s1hE1 LYS 185 HG3 0.01 0.03 -0.24 -0.04 1.46 1.22 1s1hE1 LYS 185 HD2 0.00 -0.12 -0.09 -0.04 1.69 1.45 1s1hE1 LYS 185 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.53 1s1hE1 LYS 185 HE2 0.01 0.04 -0.07 -0.04 2.99 2.93 1s1hE1 LYS 185 HE3 0.01 -0.06 -0.10 -0.04 2.99 2.80 1s1hE1 LEU 186 H 0.01 0.37 -0.34 -0.55 8.37 7.87 1s1hE1 LEU 186 HA 0.03 0.03 0.49 -0.75 4.35 4.15 1s1hE1 LEU 186 HB2 0.04 -0.07 0.05 -0.04 1.64 1.62 1s1hE1 LEU 186 HB3 0.03 0.12 0.10 -0.04 1.64 1.84 1s1hE1 LEU 186 HG 0.04 0.04 -0.36 -0.04 1.64 1.31 1s1hE1 LEU 186 HD13 0.08 -0.00 -0.04 -0.04 0.93 0.92 1s1hE1 LEU 186 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.77 1s1hE1 LEU 187 H 0.01 0.52 -0.06 -0.55 8.37 8.30 1s1hE1 LEU 187 HA 0.01 0.02 0.09 -0.75 4.35 3.72 1s1hE1 LEU 187 HB2 -0.00 0.02 -0.04 -0.04 1.64 1.58 1s1hE1 LEU 187 HB3 0.01 -0.00 -0.15 -0.04 1.64 1.45 1s1hE1 LEU 187 HG 0.00 0.00 -0.10 -0.04 1.64 1.51 1s1hE1 LEU 187 HD13 0.00 -0.05 -0.11 -0.04 0.93 0.73 1s1hE1 LEU 187 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.66 1s1hE1 GLN 188 H 0.01 0.62 -0.23 -0.55 8.47 8.32 1s1hE1 GLN 188 HA 0.01 0.29 0.54 -0.75 4.36 4.44 1s1hE1 GLN 188 HB2 -0.00 -0.04 -0.01 -0.04 2.15 2.06 1s1hE1 GLN 188 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.97 1s1hE1 GLN 188 HG2 0.00 0.16 0.07 -0.04 2.40 2.59 1s1hE1 GLN 188 HG3 0.01 -0.01 -0.02 -0.04 2.39 2.32 1s1hE1 GLN 188 HE21 -0.00 -0.05 -0.04 -0.04 6.97 6.83 1s1hE1 GLN 188 HE22 0.00 -0.02 0.00 -0.04 7.69 7.64 1s1hE1 LEU 189 H 0.02 0.43 -0.08 -0.55 8.37 8.19 1s1hE1 LEU 189 HA 0.02 -0.00 0.27 -0.75 4.35 3.88 1s1hE1 LEU 189 HB2 0.03 0.10 0.08 -0.04 1.64 1.80 1s1hE1 LEU 189 HB3 0.03 -0.04 -0.00 -0.04 1.64 1.59 1s1hE1 LEU 189 HG 0.02 -0.04 -0.08 -0.04 1.64 1.49 1s1hE1 LEU 189 HD13 0.01 0.06 0.05 -0.04 0.93 1.01 1s1hE1 LEU 189 HD23 0.02 -0.04 -0.08 -0.04 0.89 0.75 1s1hE1 ALA 190 H 0.02 0.36 -0.57 -0.55 8.40 7.66 1s1hE1 ALA 190 HA 0.03 -0.01 0.27 -0.75 4.34 3.88 1s1hE1 ALA 190 HB3 0.02 0.07 -0.01 -0.04 1.41 1.44 1s1hE1 GLY 191 H 0.03 0.47 -0.59 -0.55 8.43 7.79 1s1hE1 GLY 191 HA2 0.05 -0.02 0.19 -0.51 4.01 3.72 1s1hE1 GLY 191 HA3 0.06 0.12 0.69 -0.51 4.01 4.37 1s1hE1 VAL 192 H 0.03 0.35 -0.14 -0.55 8.24 7.94 1s1hE1 VAL 192 HA 0.07 0.04 0.39 -0.75 4.13 3.88 1s1hE1 VAL 192 HB 0.02 -0.02 -0.05 -0.04 2.12 2.03 1s1hE1 VAL 192 HG13 0.04 -0.01 -0.25 -0.04 0.97 0.71 1s1hE1 VAL 192 HG23 0.02 -0.00 -0.22 -0.04 0.95 0.71 1s1hE1 GLU 193 H 0.11 0.29 0.36 -0.55 8.60 8.82 1s1hE1 GLU 193 HA -0.04 0.15 0.89 -0.75 4.29 4.54 1s1hE1 GLU 193 HB2 -0.10 0.00 0.15 -0.04 2.09 2.10 1s1hE1 GLU 193 HB3 -0.20 -0.13 0.04 -0.04 1.99 1.65 1s1hE1 GLU 193 HG2 -0.11 0.19 -0.04 -0.04 2.34 2.34 1s1hE1 GLU 193 HG3 -0.84 -0.07 0.02 -0.04 2.34 1.42 1s1hE1 ASP 194 H 0.06 0.69 0.17 -0.55 8.40 8.77 1s1hE1 ASP 194 HA 0.02 0.21 0.84 -0.75 4.63 4.95 1s1hE1 ASP 194 HB2 0.07 0.10 -0.06 -0.04 2.71 2.77 1s1hE1 ASP 194 HB3 0.05 0.10 -0.16 -0.04 2.70 2.64 1s1hE1 VAL 195 H 0.02 0.57 0.26 -0.55 8.24 8.54 1s1hE1 VAL 195 HA 0.06 0.11 0.70 -0.75 4.13 4.24 1s1hE1 VAL 195 HB 0.03 0.05 0.01 -0.04 2.12 2.18 1s1hE1 VAL 195 HG13 0.03 -0.04 -0.28 -0.04 0.97 0.64 1s1hE1 VAL 195 HG23 -0.01 -0.03 -0.31 -0.04 0.95 0.57 1s1hE1 TYR 196 H 0.14 0.73 0.30 -0.55 8.29 8.90 1s1hE1 TYR 196 HA 0.01 0.18 1.08 -0.75 4.56 5.07 1s1hE1 TYR 196 HB2 0.01 0.00 -0.01 -0.04 3.06 3.01 1s1hE1 TYR 196 HB3 0.01 -0.02 0.06 -0.04 2.98 2.99 1s1hE1 TYR 196 HD2 0.01 -0.04 -0.24 -0.04 7.15 6.83 1s1hE1 TYR 196 HE2 0.00 -0.06 -0.05 -0.04 6.85 6.71 1s1hE1 THR 197 H -0.68 0.36 0.28 -0.55 8.28 7.69 1s1hE1 THR 197 HA 0.04 0.35 1.29 -0.75 4.39 5.31 1s1hE1 THR 197 HB -0.04 -0.14 0.23 -0.04 4.32 4.33 1s1hE1 THR 197 HG23 -0.02 -0.01 -0.19 -0.04 1.22 0.95 1s1hE1 GLN 198 H 0.00 0.41 0.33 -0.55 8.47 8.67 1s1hE1 GLN 198 HA -0.01 0.06 0.58 -0.75 4.36 4.23 1s1hE1 GLN 198 HB2 0.17 0.13 -0.09 -0.04 2.15 2.32 1s1hE1 GLN 198 HB3 0.08 -0.04 -0.02 -0.04 2.02 2.00 1s1hE1 GLN 198 HG2 0.06 -0.03 -0.18 -0.04 2.40 2.21 1s1hE1 GLN 198 HG3 0.04 0.04 -0.48 -0.04 2.39 1.94 1s1hE1 GLN 198 HE21 0.05 -0.03 0.01 -0.04 6.97 6.95 1s1hE1 GLN 198 HE22 0.04 0.01 -0.05 -0.04 7.69 7.64 1s1hE1 SER 199 H -0.00 0.18 0.18 -0.55 8.46 8.27 1s1hE1 SER 199 HA 0.01 0.29 1.22 -0.75 4.49 5.25 1s1hE1 SER 199 HB2 -0.00 -0.05 0.15 -0.04 3.95 4.00 1s1hE1 SER 199 HB3 0.00 0.08 0.03 -0.04 3.93 4.00 1s1hE1 ASN 200 H 0.01 0.87 0.37 -0.55 8.53 9.24 1s1hE1 ASN 200 HA 0.01 0.21 1.01 -0.75 4.76 5.24 1s1hE1 ASN 200 HB2 0.02 -0.07 0.09 -0.04 2.88 2.87 1s1hE1 ASN 200 HB3 0.02 0.02 -0.17 -0.04 2.79 2.62 1s1hE1 ASN 200 HD21 0.01 -0.00 -0.16 -0.04 7.03 6.84 1s1hE1 ASN 200 HD22 0.01 -0.03 -0.14 -0.04 7.74 7.55 1s1hE1 GLY 201 H 0.01 0.08 0.14 -0.55 8.43 8.12 1s1hE1 GLY 201 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 1s1hE1 GLY 201 HA3 0.01 0.30 0.68 -0.51 4.01 4.48 1s1hE1 LYS 202 H 0.01 0.51 0.05 -0.55 8.42 8.44 1s1hE1 LYS 202 HA 0.00 0.04 0.33 -0.75 4.32 3.94 1s1hE1 LYS 202 HB2 0.00 0.04 0.07 -0.04 1.87 1.95 1s1hE1 LYS 202 HB3 0.01 -0.07 -0.12 -0.04 1.79 1.57 1s1hE1 LYS 202 HG2 0.00 -0.26 -0.05 -0.04 1.46 1.11 1s1hE1 LYS 202 HG3 0.00 0.07 0.05 -0.04 1.46 1.54 1s1hE1 LYS 202 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 1s1hE1 LYS 202 HD3 0.00 0.03 0.02 -0.04 1.68 1.68 1s1hE1 LYS 202 HE2 0.00 -0.01 0.05 -0.04 2.99 2.99 1s1hE1 LYS 202 HE3 0.00 0.03 0.03 -0.04 2.99 3.01 1s1hE1 THR 203 H 0.00 0.13 0.07 -0.55 8.28 7.93 1s1hE1 THR 203 HA 0.00 0.32 0.88 -0.75 4.39 4.84 1s1hE1 THR 203 HB 0.00 0.16 -0.08 -0.04 4.32 4.37 1s1hE1 THR 203 HG23 0.00 -0.02 0.03 -0.04 1.22 1.20 1s1hE1 ARG 204 H 0.00 0.13 -0.33 -0.55 8.46 7.71 1s1hE1 ARG 204 HA 0.00 0.17 0.62 -0.75 4.34 4.38 1s1hE1 ARG 204 HB2 0.00 0.13 0.10 -0.04 1.90 2.09 1s1hE1 ARG 204 HB3 0.00 -0.07 0.13 -0.04 1.80 1.82 1s1hE1 ARG 204 HG2 -0.00 -0.71 -0.07 -0.04 1.67 0.85 1s1hE1 ARG 204 HG3 -0.00 0.12 0.11 -0.04 1.67 1.86 1s1hE1 ARG 204 HD2 -0.00 0.03 0.06 -0.04 3.22 3.27 1s1hE1 ARG 204 HD3 -0.00 0.08 0.04 -0.04 3.22 3.30 1s1hE1 THR 205 H -0.00 0.24 0.22 -0.55 8.28 8.19 1s1hE1 THR 205 HA 0.00 0.08 0.21 -0.75 4.39 3.93 1s1hE1 THR 205 HB 0.00 0.02 0.01 -0.04 4.32 4.31 1s1hE1 THR 205 HG23 -0.00 0.03 0.10 -0.04 1.22 1.31 1s1hE1 LEU 206 H -0.00 0.08 -0.08 -0.55 8.37 7.82 1s1hE1 LEU 206 HA -0.00 0.14 0.28 -0.75 4.35 4.01 1s1hE1 LEU 206 HB2 -0.01 -0.06 0.08 -0.04 1.64 1.62 1s1hE1 LEU 206 HB3 -0.01 0.11 -0.02 -0.04 1.64 1.68 1s1hE1 LEU 206 HG -0.01 0.08 0.02 -0.04 1.64 1.69 1s1hE1 LEU 206 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 1s1hE1 LEU 206 HD23 -0.00 -0.05 0.09 -0.04 0.89 0.89 1s1hE1 GLU 207 H -0.00 -0.07 -0.27 -0.55 8.60 7.72 1s1hE1 GLU 207 HA -0.00 0.09 0.08 -0.75 4.29 3.71 1s1hE1 GLU 207 HB2 -0.00 -0.05 0.11 -0.04 2.09 2.10 1s1hE1 GLU 207 HB3 0.00 -0.05 0.10 -0.04 1.99 2.00 1s1hE1 GLU 207 HG2 0.00 0.04 -0.09 -0.04 2.34 2.25 1s1hE1 GLU 207 HG3 -0.00 0.05 0.04 -0.04 2.34 2.38 1s1hE1 ASN 208 H 0.00 0.14 -0.14 -0.55 8.53 7.98 1s1hE1 ASN 208 HA 0.01 0.23 0.83 -0.75 4.76 5.07 1s1hE1 ASN 208 HB2 0.01 -0.10 -0.07 -0.04 2.88 2.69 1s1hE1 ASN 208 HB3 0.02 0.03 0.12 -0.04 2.79 2.91 1s1hE1 ASN 208 HD21 0.01 0.01 -0.12 -0.04 7.03 6.88 1s1hE1 ASN 208 HD22 0.01 -0.17 -0.09 -0.04 7.74 7.45 1s1hE1 THR 209 H 0.01 0.41 0.01 -0.55 8.28 8.17 1s1hE1 THR 209 HA 0.01 0.13 0.36 -0.75 4.39 4.15 1s1hE1 THR 209 HB 0.01 -0.03 -0.03 -0.04 4.32 4.23 1s1hE1 THR 209 HG23 0.01 0.16 -0.25 -0.04 1.22 1.10 1s1hE1 LEU 210 H 0.01 0.65 0.00 -0.55 8.37 8.49 1s1hE1 LEU 210 HA 0.03 0.06 0.32 -0.75 4.35 4.00 1s1hE1 LEU 210 HB2 0.02 0.03 -0.01 -0.04 1.64 1.65 1s1hE1 LEU 210 HB3 0.01 -0.02 0.03 -0.04 1.64 1.61 1s1hE1 LEU 210 HG -0.00 0.03 0.09 -0.04 1.64 1.72 1s1hE1 LEU 210 HD13 -0.02 0.03 -0.32 -0.04 0.93 0.58 1s1hE1 LEU 210 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.78 1s1hE1 LYS 211 H 0.02 0.15 -0.28 -0.55 8.42 7.75 1s1hE1 LYS 211 HA 0.04 0.06 0.16 -0.75 4.32 3.82 1s1hE1 LYS 211 HB2 -0.00 0.06 0.08 -0.04 1.87 1.97 1s1hE1 LYS 211 HB3 0.02 0.01 0.10 -0.04 1.79 1.88 1s1hE1 LYS 211 HG2 0.02 0.00 -0.02 -0.04 1.46 1.42 1s1hE1 LYS 211 HG3 0.06 -0.01 -0.17 -0.04 1.46 1.31 1s1hE1 LYS 211 HD2 0.00 0.02 -0.01 -0.04 1.69 1.67 1s1hE1 LYS 211 HD3 -0.07 -0.02 0.02 -0.04 1.68 1.58 1s1hE1 LYS 211 HE2 -0.10 0.01 -0.01 -0.04 2.99 2.85 1s1hE1 LYS 211 HE3 -0.04 0.01 0.01 -0.04 2.99 2.92 1s1hE1 ALA 212 H 0.04 0.62 -0.45 -0.55 8.40 8.06 1s1hE1 ALA 212 HA 0.05 -0.01 0.23 -0.75 4.34 3.85 1s1hE1 ALA 212 HB3 0.03 0.02 -0.00 -0.04 1.41 1.41 1s1hE1 ALA 213 H 0.05 0.50 -0.27 -0.55 8.40 8.14 1s1hE1 ALA 213 HA 0.02 -0.00 0.33 -0.75 4.34 3.94 1s1hE1 ALA 213 HB3 0.04 0.00 0.07 -0.04 1.41 1.48 1s1hE1 PHE 214 H 0.19 0.57 -0.13 -0.55 8.34 8.42 1s1hE1 PHE 214 HA -0.01 0.02 0.20 -0.75 4.62 4.08 1s1hE1 PHE 214 HB2 -0.01 -0.04 0.03 -0.04 3.15 3.09 1s1hE1 PHE 214 HB3 -0.01 0.13 0.13 -0.04 3.06 3.26 1s1hE1 PHE 214 HD2 -0.01 0.00 -0.14 -0.04 7.28 7.09 1s1hE1 PHE 214 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.29 1s1hE1 PHE 214 HZ -0.01 0.03 -0.04 -0.04 7.32 7.26 1s1hE1 VAL 215 H 0.17 0.59 -0.19 -0.55 8.24 8.26 1s1hE1 VAL 215 HA -0.03 0.02 0.34 -0.75 4.13 3.70 1s1hE1 VAL 215 HB 0.03 -0.04 0.02 -0.04 2.12 2.09 1s1hE1 VAL 215 HG13 0.16 0.05 0.01 -0.04 0.97 1.15 1s1hE1 VAL 215 HG23 0.04 0.02 -0.02 -0.04 0.95 0.95 1s1hE1 ALA 216 H -0.01 0.51 -0.31 -0.55 8.40 8.05 1s1hE1 ALA 216 HA -0.03 -0.04 0.23 -0.75 4.34 3.74 1s1hE1 ALA 216 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 1s1hE1 ILE 217 H -0.13 0.51 -0.18 -0.55 8.25 7.90 1s1hE1 ILE 217 HA -0.11 -0.03 0.28 -0.75 4.18 3.57 1s1hE1 ILE 217 HB -0.11 -0.07 0.02 -0.04 1.89 1.69 1s1hE1 ILE 217 HG12 -0.14 0.07 -0.06 -0.04 1.49 1.32 1s1hE1 ILE 217 HG13 -0.08 -0.08 0.01 -0.04 1.21 1.01 1s1hE1 ILE 217 HG23 -0.39 0.14 0.01 -0.04 0.93 0.65 1s1hE1 ILE 217 HD13 -0.06 -0.00 -0.07 -0.04 0.88 0.71 1s1hE1 GLY 218 H -0.36 0.46 -0.13 -0.55 8.43 7.85 1s1hE1 GLY 218 HA2 -0.28 0.05 0.31 -0.51 4.01 3.58 1s1hE1 GLY 218 HA3 -0.30 -0.06 0.31 -0.51 4.01 3.46 1s1hE1 ASN 219 H -0.16 0.42 -0.34 -0.55 8.53 7.90 1s1hE1 ASN 219 HA -0.18 -0.06 0.28 -0.75 4.76 4.04 1s1hE1 ASN 219 HB2 -0.05 -0.05 0.07 -0.04 2.88 2.81 1s1hE1 ASN 219 HB3 -0.06 0.15 0.08 -0.04 2.79 2.92 1s1hE1 ASN 219 HD21 0.11 -0.08 0.02 -0.04 7.03 7.04 1s1hE1 ASN 219 HD22 0.04 -0.01 0.03 -0.04 7.74 7.75 1s1hE1 THR 220 H -0.17 0.37 -0.31 -0.55 8.28 7.63 1s1hE1 THR 220 HA -0.06 -0.10 0.26 -0.75 4.39 3.74 1s1hE1 THR 220 HB -0.05 -0.10 0.04 -0.04 4.32 4.17 1s1hE1 THR 220 HG23 -0.05 0.03 0.05 -0.04 1.22 1.20 1s1hE1 TYR 221 H 0.09 0.13 0.26 -0.55 8.29 8.21 1s1hE1 TYR 221 HA -0.03 0.28 0.97 -0.75 4.56 5.02 1s1hE1 TYR 221 HB2 -0.02 -0.06 0.06 -0.04 3.06 3.00 1s1hE1 TYR 221 HB3 -0.02 -0.08 0.07 -0.04 2.98 2.92 1s1hE1 TYR 221 HD2 -0.02 -0.07 0.05 -0.04 7.15 7.07 1s1hE1 TYR 221 HE2 -0.02 -0.07 0.03 -0.04 6.85 6.75 1s1hE1 GLY 222 H 0.12 0.23 0.05 -0.55 8.43 8.29 1s1hE1 GLY 222 HA2 0.05 0.01 0.16 -0.51 4.01 3.72 1s1hE1 GLY 222 HA3 0.04 0.24 0.77 -0.51 4.01 4.55