============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 34 0.900 19.528 -6.714 -89.759 -99.200 -91.000 PHE 39 1.000 27.267 -5.846 -95.771 -99.200 -91.000 HIS 52 0.900 22.721 -19.684 -97.653 -99.200 -91.000 HIS 58 0.900 16.259 -14.821 -91.609 -99.200 -91.000 TYR 80 0.840 6.522 9.271 -97.582 -99.200 -91.000 TYR 82 0.840 4.804 12.278 -93.043 -99.200 -91.000 TYR 86 0.840 0.840 25.571 -87.451 -99.200 -91.000 TYR 88 0.840 -3.930 27.065 -79.362 -99.200 -91.000 HIS 90 0.900 -11.267 31.543 -77.413 -99.200 -91.000 PHE 91 1.000 -4.780 33.090 -75.552 -99.200 -91.000 PHE 105 1.000 18.126 28.720 -82.256 -99.200 -91.000 PHE 111 1.000 3.489 27.307 -74.288 -99.200 -91.000 PHE 130 1.000 5.680 30.660 -94.601 -99.200 -91.000 PHE 169 1.000 -4.752 20.310 -73.316 -99.200 -91.000 TYR 174 0.840 -2.254 17.036 -81.858 -99.200 -91.000 HIS 177 0.900 -2.389 14.687 -96.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1iH1 GLU 7 HA -0.01 -0.05 0.13 -0.75 4.29 3.60 1s1iH1 GLU 7 HB2 0.02 0.02 0.07 -0.04 2.09 2.15 1s1iH1 GLU 7 HB3 0.01 -0.03 0.05 -0.04 1.99 1.97 1s1iH1 GLU 7 HG2 0.02 -0.03 0.00 -0.04 2.34 2.29 1s1iH1 GLU 7 HG3 -0.00 0.11 -0.29 -0.04 2.34 2.11 1s1iH1 GLN 8 H 0.01 0.03 0.02 -0.55 8.47 7.98 1s1iH1 GLN 8 HA 0.00 0.10 0.45 -0.75 4.36 4.16 1s1iH1 GLN 8 HB2 0.01 0.00 0.07 -0.04 2.15 2.19 1s1iH1 GLN 8 HB3 0.01 -0.05 -0.02 -0.04 2.02 1.92 1s1iH1 GLN 8 HG2 0.01 -0.01 -0.07 -0.04 2.40 2.28 1s1iH1 GLN 8 HG3 0.00 0.00 -0.07 -0.04 2.39 2.29 1s1iH1 GLN 8 HE21 0.00 -0.02 0.03 -0.04 6.97 6.95 1s1iH1 GLN 8 HE22 0.00 0.05 0.03 -0.04 7.69 7.74 1s1iH1 GLN 9 H 0.00 0.24 0.13 -0.55 8.47 8.30 1s1iH1 GLN 9 HA -0.00 0.15 0.62 -0.75 4.36 4.38 1s1iH1 GLN 9 HB2 -0.00 -0.06 0.04 -0.04 2.15 2.08 1s1iH1 GLN 9 HB3 -0.00 0.01 -0.09 -0.04 2.02 1.89 1s1iH1 GLN 9 HG2 -0.01 -0.06 -0.06 -0.04 2.40 2.24 1s1iH1 GLN 9 HG3 -0.01 0.17 -0.05 -0.04 2.39 2.45 1s1iH1 GLN 9 HE21 -0.01 0.10 -0.02 -0.04 6.97 7.00 1s1iH1 GLN 9 HE22 -0.02 -0.08 -0.11 -0.04 7.69 7.44 1s1iH1 ILE 10 H 0.00 0.37 -0.03 -0.55 8.25 8.05 1s1iH1 ILE 10 HA 0.01 0.19 0.98 -0.75 4.18 4.60 1s1iH1 ILE 10 HB 0.01 -0.03 -0.06 -0.04 1.89 1.77 1s1iH1 ILE 10 HG12 0.01 0.02 0.02 -0.04 1.49 1.51 1s1iH1 ILE 10 HG13 0.01 0.00 -0.08 -0.04 1.21 1.11 1s1iH1 ILE 10 HG23 0.01 0.06 0.03 -0.04 0.93 0.99 1s1iH1 ILE 10 HD13 0.01 -0.01 -0.30 -0.04 0.88 0.54 1s1iH1 GLU 11 H 0.01 0.27 0.05 -0.55 8.60 8.39 1s1iH1 GLU 11 HA 0.01 0.09 1.00 -0.75 4.29 4.63 1s1iH1 GLU 11 HB2 0.00 -0.01 0.01 -0.04 2.09 2.05 1s1iH1 GLU 11 HB3 0.00 0.03 -0.05 -0.04 1.99 1.93 1s1iH1 GLU 11 HG2 0.00 0.03 -0.01 -0.04 2.34 2.33 1s1iH1 GLU 11 HG3 0.00 -0.01 0.14 -0.04 2.34 2.43 1s1iH1 VAL 12 H 0.01 0.29 0.07 -0.55 8.24 8.06 1s1iH1 VAL 12 HA 0.01 -0.04 0.27 -0.75 4.13 3.61 1s1iH1 VAL 12 HB 0.01 0.21 -0.25 -0.04 2.12 2.05 1s1iH1 VAL 12 HG13 0.02 0.01 -0.40 -0.04 0.97 0.56 1s1iH1 VAL 12 HG23 0.01 -0.02 0.16 -0.04 0.95 1.07 1s1iH1 PRO 13 HA 0.01 0.03 0.39 -0.51 4.44 4.36 1s1iH1 PRO 13 HB2 0.01 0.27 0.18 -0.04 2.28 2.70 1s1iH1 PRO 13 HB3 0.01 -0.01 0.15 -0.04 2.02 2.13 1s1iH1 PRO 13 HG2 0.01 0.06 -0.00 -0.04 2.03 2.06 1s1iH1 PRO 13 HG3 0.02 0.05 0.02 -0.04 2.03 2.08 1s1iH1 PRO 13 HD2 0.02 0.16 0.24 -0.04 3.68 4.06 1s1iH1 PRO 13 HD3 0.02 0.02 -0.46 -0.04 3.65 3.18 1s1iH1 GLU 14 H 0.01 0.09 0.16 -0.55 8.60 8.31 1s1iH1 GLU 14 HA 0.01 0.16 0.71 -0.75 4.29 4.41 1s1iH1 GLU 14 HB2 0.00 -0.00 0.11 -0.04 2.09 2.16 1s1iH1 GLU 14 HB3 0.00 0.01 0.12 -0.04 1.99 2.08 1s1iH1 GLU 14 HG2 0.00 0.04 -0.43 -0.04 2.34 1.92 1s1iH1 GLU 14 HG3 0.00 0.02 -0.03 -0.04 2.34 2.29 1s1iH1 GLY 15 H 0.01 0.15 0.01 -0.55 8.43 8.05 1s1iH1 GLY 15 HA2 0.00 -0.03 0.32 -0.51 4.01 3.80 1s1iH1 GLY 15 HA3 0.00 0.19 0.67 -0.51 4.01 4.36 1s1iH1 VAL 16 H 0.01 0.32 -0.76 -0.55 8.24 7.26 1s1iH1 VAL 16 HA 0.01 0.13 1.08 -0.75 4.13 4.59 1s1iH1 VAL 16 HB 0.02 -0.10 0.13 -0.04 2.12 2.13 1s1iH1 VAL 16 HG13 0.01 0.17 -0.12 -0.04 0.97 1.00 1s1iH1 VAL 16 HG23 0.02 0.02 -0.02 -0.04 0.95 0.92 1s1iH1 THR 17 H 0.01 0.00 0.10 -0.55 8.28 7.85 1s1iH1 THR 17 HA 0.01 0.16 0.59 -0.75 4.39 4.40 1s1iH1 THR 17 HB 0.01 0.10 -0.01 -0.04 4.32 4.38 1s1iH1 THR 17 HG23 0.01 -0.10 -0.04 -0.04 1.22 1.05 1s1iH1 VAL 18 H 0.01 0.05 -0.13 -0.55 8.24 7.62 1s1iH1 VAL 18 HA 0.02 0.21 0.60 -0.75 4.13 4.21 1s1iH1 VAL 18 HB 0.01 -0.13 0.17 -0.04 2.12 2.14 1s1iH1 VAL 18 HG13 0.02 -0.01 0.02 -0.04 0.97 0.95 1s1iH1 VAL 18 HG23 0.01 0.03 -0.15 -0.04 0.95 0.80 1s1iH1 SER 19 H 0.02 0.04 0.10 -0.55 8.46 8.08 1s1iH1 SER 19 HA 0.02 -0.04 0.44 -0.75 4.49 4.15 1s1iH1 SER 19 HB2 0.01 -0.08 0.02 -0.04 3.95 3.86 1s1iH1 SER 19 HB3 0.01 0.33 0.49 -0.04 3.93 4.72 1s1iH1 ILE 20 H 0.03 0.07 0.15 -0.55 8.25 7.95 1s1iH1 ILE 20 HA 0.04 0.22 0.70 -0.75 4.18 4.38 1s1iH1 ILE 20 HB 0.05 -0.02 0.01 -0.04 1.89 1.89 1s1iH1 ILE 20 HG12 0.13 -0.02 -0.38 -0.04 1.49 1.18 1s1iH1 ILE 20 HG13 0.06 -0.79 0.08 -0.04 1.21 0.52 1s1iH1 ILE 20 HG23 0.05 0.04 0.12 -0.04 0.93 1.10 1s1iH1 ILE 20 HD13 0.12 0.11 -0.18 -0.04 0.88 0.89 1s1iH1 LYS 21 H 0.04 0.28 0.14 -0.55 8.42 8.33 1s1iH1 LYS 21 HA 0.09 0.18 0.85 -0.75 4.32 4.68 1s1iH1 LYS 21 HB2 0.04 0.02 0.04 -0.04 1.87 1.93 1s1iH1 LYS 21 HB3 0.03 0.04 -0.09 -0.04 1.79 1.73 1s1iH1 LYS 21 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 1s1iH1 LYS 21 HG3 0.01 0.02 -0.06 -0.04 1.46 1.39 1s1iH1 LYS 21 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 1s1iH1 LYS 21 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1s1iH1 LYS 21 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 1s1iH1 LYS 21 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1s1iH1 SER 22 H 0.16 0.19 0.13 -0.55 8.46 8.40 1s1iH1 SER 22 HA 0.00 0.07 0.38 -0.75 4.49 4.19 1s1iH1 SER 22 HB2 -0.00 -0.02 0.01 -0.04 3.95 3.90 1s1iH1 SER 22 HB3 -0.03 0.11 -0.07 -0.04 3.93 3.89 1s1iH1 ARG 23 H 0.10 0.09 -0.18 -0.55 8.46 7.92 1s1iH1 ARG 23 HA 0.03 0.06 0.20 -0.75 4.34 3.87 1s1iH1 ARG 23 HB2 -0.33 0.14 0.06 -0.04 1.90 1.73 1s1iH1 ARG 23 HB3 -1.75 -0.03 -0.06 -0.04 1.80 -0.08 1s1iH1 ARG 23 HG2 -0.45 -0.11 -0.14 -0.04 1.67 0.93 1s1iH1 ARG 23 HG3 -0.50 -0.01 -0.71 -0.04 1.67 0.41 1s1iH1 ARG 23 HD2 -0.16 0.17 -0.40 -0.04 3.22 2.80 1s1iH1 ARG 23 HD3 -0.15 -0.11 -0.04 -0.04 3.22 2.88 1s1iH1 ILE 24 H -0.02 0.27 -0.49 -0.55 8.25 7.46 1s1iH1 ILE 24 HA -0.04 0.14 0.78 -0.75 4.18 4.31 1s1iH1 ILE 24 HB -0.01 -0.06 0.05 -0.04 1.89 1.83 1s1iH1 ILE 24 HG12 0.01 0.64 -0.10 -0.04 1.49 2.01 1s1iH1 ILE 24 HG13 0.00 -0.06 0.04 -0.04 1.21 1.15 1s1iH1 ILE 24 HG23 -0.03 0.05 0.06 -0.04 0.93 0.97 1s1iH1 ILE 24 HD13 0.02 0.00 0.21 -0.04 0.88 1.07 1s1iH1 VAL 25 H 0.04 -0.19 -0.02 -0.55 8.24 7.52 1s1iH1 VAL 25 HA 0.05 -0.12 0.25 -0.75 4.13 3.55 1s1iH1 VAL 25 HB 0.05 0.16 -0.23 -0.04 2.12 2.06 1s1iH1 VAL 25 HG13 0.03 0.12 0.04 -0.04 0.97 1.11 1s1iH1 VAL 25 HG23 0.04 -0.07 0.03 -0.04 0.95 0.91 1s1iH1 LYS 26 H 0.03 0.00 0.12 -0.55 8.42 8.01 1s1iH1 LYS 26 HA 0.02 0.13 0.61 -0.75 4.32 4.32 1s1iH1 LYS 26 HB2 0.02 -0.01 0.18 -0.04 1.87 2.02 1s1iH1 LYS 26 HB3 0.02 0.03 -0.27 -0.04 1.79 1.52 1s1iH1 LYS 26 HG2 0.02 0.08 -0.33 -0.04 1.46 1.19 1s1iH1 LYS 26 HG3 0.02 0.42 -0.28 -0.04 1.46 1.58 1s1iH1 LYS 26 HD2 0.02 -0.39 -1.28 -0.04 1.69 -0.01 1s1iH1 LYS 26 HD3 0.03 -0.16 -0.77 -0.04 1.68 0.74 1s1iH1 LYS 26 HE2 0.03 -0.10 -0.15 -0.04 2.99 2.73 1s1iH1 LYS 26 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 1s1iH1 VAL 27 H 0.02 0.49 0.28 -0.55 8.24 8.49 1s1iH1 VAL 27 HA 0.02 0.08 0.41 -0.75 4.13 3.89 1s1iH1 VAL 27 HB 0.02 -0.26 0.10 -0.04 2.12 1.94 1s1iH1 VAL 27 HG13 0.03 -0.13 0.10 -0.04 0.97 0.92 1s1iH1 VAL 27 HG23 0.03 0.07 -0.22 -0.04 0.95 0.79 1s1iH1 VAL 28 H 0.02 0.19 0.02 -0.55 8.24 7.91 1s1iH1 VAL 28 HA 0.01 0.16 0.82 -0.75 4.13 4.36 1s1iH1 VAL 28 HB 0.01 -0.45 0.29 -0.04 2.12 1.93 1s1iH1 VAL 28 HG13 0.01 0.03 0.04 -0.04 0.97 1.00 1s1iH1 VAL 28 HG23 0.01 0.03 -0.45 -0.04 0.95 0.51 1s1iH1 GLY 29 H 0.01 0.01 0.21 -0.55 8.43 8.11 1s1iH1 GLY 29 HA2 0.01 1.04 0.89 -0.51 4.01 5.44 1s1iH1 GLY 29 HA3 0.01 -0.07 0.29 -0.51 4.01 3.73 1s1iH1 PRO 30 HA 0.01 0.02 0.43 -0.51 4.44 4.39 1s1iH1 PRO 30 HB2 0.00 -0.02 0.08 -0.04 2.28 2.30 1s1iH1 PRO 30 HB3 0.00 -0.01 0.13 -0.04 2.02 2.10 1s1iH1 PRO 30 HG2 0.00 -0.02 0.14 -0.04 2.03 2.11 1s1iH1 PRO 30 HG3 0.00 0.01 0.11 -0.04 2.03 2.12 1s1iH1 PRO 30 HD2 0.00 -0.03 0.53 -0.04 3.68 4.15 1s1iH1 PRO 30 HD3 0.01 0.39 -0.14 -0.04 3.65 3.87 1s1iH1 ARG 31 H 0.01 0.45 0.13 -0.55 8.46 8.50 1s1iH1 ARG 31 HA 0.01 -0.06 0.46 -0.75 4.34 3.99 1s1iH1 ARG 31 HB2 0.02 0.19 -0.19 -0.04 1.90 1.89 1s1iH1 ARG 31 HB3 0.02 -0.08 0.00 -0.04 1.80 1.70 1s1iH1 ARG 31 HG2 0.00 -0.06 -0.03 -0.04 1.67 1.54 1s1iH1 ARG 31 HG3 0.01 -0.14 -0.30 -0.04 1.67 1.19 1s1iH1 ARG 31 HD2 0.00 -0.06 -0.06 -0.04 3.22 3.06 1s1iH1 ARG 31 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 1s1iH1 GLY 32 H 0.02 -0.06 0.16 -0.55 8.43 8.00 1s1iH1 GLY 32 HA2 0.02 0.06 0.35 -0.51 4.01 3.92 1s1iH1 GLY 32 HA3 0.02 -0.07 0.38 -0.51 4.01 3.83 1s1iH1 THR 33 H 0.02 -0.00 0.19 -0.55 8.28 7.93 1s1iH1 THR 33 HA 0.02 0.19 0.51 -0.75 4.39 4.36 1s1iH1 THR 33 HB 0.01 -0.10 0.01 -0.04 4.32 4.20 1s1iH1 THR 33 HG23 0.02 -0.04 -0.18 -0.04 1.22 0.97 1s1iH1 LEU 34 H 0.02 0.24 0.05 -0.55 8.37 8.14 1s1iH1 LEU 34 HA 0.02 0.14 0.86 -0.75 4.35 4.61 1s1iH1 LEU 34 HB2 0.02 0.04 -0.13 -0.04 1.64 1.53 1s1iH1 LEU 34 HB3 0.02 0.03 -0.04 -0.04 1.64 1.61 1s1iH1 LEU 34 HG 0.03 -0.06 -0.32 -0.04 1.64 1.25 1s1iH1 LEU 34 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 1s1iH1 LEU 34 HD23 0.03 -0.05 -0.41 -0.04 0.89 0.43 1s1iH1 THR 35 H 0.01 0.17 0.12 -0.55 8.28 8.03 1s1iH1 THR 35 HA 0.02 0.21 0.65 -0.75 4.39 4.51 1s1iH1 THR 35 HB 0.01 -0.03 -0.09 -0.04 4.32 4.17 1s1iH1 THR 35 HG23 0.01 -0.04 -0.13 -0.04 1.22 1.01 1s1iH1 LYS 36 H 0.02 0.50 0.03 -0.55 8.42 8.42 1s1iH1 LYS 36 HA 0.01 0.02 0.53 -0.75 4.32 4.13 1s1iH1 LYS 36 HB2 0.02 0.08 -0.15 -0.04 1.87 1.78 1s1iH1 LYS 36 HB3 0.03 0.01 -0.08 -0.04 1.79 1.70 1s1iH1 LYS 36 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 1s1iH1 LYS 36 HG3 0.03 -0.14 -0.27 -0.04 1.46 1.04 1s1iH1 LYS 36 HD2 0.01 -0.07 0.03 -0.04 1.69 1.62 1s1iH1 LYS 36 HD3 0.01 -0.00 0.12 -0.04 1.68 1.77 1s1iH1 LYS 36 HE2 0.01 0.08 0.01 -0.04 2.99 3.04 1s1iH1 LYS 36 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1s1iH1 ASN 37 H 0.01 0.04 0.12 -0.55 8.53 8.15 1s1iH1 ASN 37 HA -0.01 0.29 0.32 -0.75 4.76 4.61 1s1iH1 ASN 37 HB2 -0.01 -0.02 0.17 -0.04 2.88 2.98 1s1iH1 ASN 37 HB3 0.01 -0.15 0.18 -0.04 2.79 2.79 1s1iH1 ASN 37 HD21 -0.06 -0.01 -0.01 -0.04 7.03 6.91 1s1iH1 ASN 37 HD22 -0.03 -0.04 0.04 -0.04 7.74 7.67 1s1iH1 LEU 38 H 0.05 -0.00 -0.03 -0.55 8.37 7.84 1s1iH1 LEU 38 HA 0.15 -0.07 0.28 -0.75 4.35 3.95 1s1iH1 LEU 38 HB2 0.08 0.37 -0.05 -0.04 1.64 2.00 1s1iH1 LEU 38 HB3 0.12 -0.20 0.18 -0.04 1.64 1.69 1s1iH1 LEU 38 HG 0.05 0.19 -0.52 -0.04 1.64 1.32 1s1iH1 LEU 38 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 1s1iH1 LEU 38 HD23 0.07 -0.04 -0.05 -0.04 0.89 0.83 1s1iH1 LYS 39 H 0.07 0.08 -0.11 -0.55 8.42 7.90 1s1iH1 LYS 39 HA -0.05 0.23 1.07 -0.75 4.32 4.82 1s1iH1 LYS 39 HB2 -0.08 -0.02 0.00 -0.04 1.87 1.74 1s1iH1 LYS 39 HB3 -0.13 0.15 -0.08 -0.04 1.79 1.69 1s1iH1 LYS 39 HG2 -0.06 0.04 -0.03 -0.04 1.46 1.37 1s1iH1 LYS 39 HG3 -0.01 -0.09 0.06 -0.04 1.46 1.39 1s1iH1 LYS 39 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1s1iH1 LYS 39 HD3 0.04 -0.01 -0.42 -0.04 1.68 1.25 1s1iH1 LYS 39 HE2 0.01 -0.08 -0.13 -0.04 2.99 2.75 1s1iH1 LYS 39 HE3 -0.02 0.04 -0.15 -0.04 2.99 2.82 1s1iH1 HIS 40 H -0.24 0.29 -0.01 -0.55 8.41 7.90 1s1iH1 HIS 40 HA 0.02 0.02 0.38 -0.75 4.63 4.29 1s1iH1 HIS 40 HB2 0.03 0.01 -0.00 -0.04 3.26 3.25 1s1iH1 HIS 40 HB3 0.02 0.15 0.08 -0.04 3.20 3.40 1s1iH1 HIS 40 HD2 0.03 -0.02 -0.49 -0.04 6.97 6.44 1s1iH1 HIS 40 HE1 0.05 -0.09 0.04 -0.04 7.75 7.71 1s1iH1 ILE 41 H 0.06 0.08 0.03 -0.55 8.25 7.87 1s1iH1 ILE 41 HA 0.05 -0.01 0.32 -0.75 4.18 3.79 1s1iH1 ILE 41 HB 0.16 0.27 -0.17 -0.04 1.89 2.10 1s1iH1 ILE 41 HG12 0.10 0.03 -0.12 -0.04 1.49 1.47 1s1iH1 ILE 41 HG13 0.07 -0.01 -0.02 -0.04 1.21 1.22 1s1iH1 ILE 41 HG23 0.07 0.03 0.03 -0.04 0.93 1.02 1s1iH1 ILE 41 HD13 0.16 -0.02 -0.20 -0.04 0.88 0.77 1s1iH1 ASP 42 H 0.03 0.08 0.10 -0.55 8.40 8.07 1s1iH1 ASP 42 HA 0.03 0.06 0.54 -0.75 4.63 4.50 1s1iH1 ASP 42 HB2 0.01 -0.01 0.18 -0.04 2.71 2.85 1s1iH1 ASP 42 HB3 0.01 0.04 0.01 -0.04 2.70 2.72 1s1iH1 VAL 43 H 0.02 0.43 0.35 -0.55 8.24 8.49 1s1iH1 VAL 43 HA -0.04 0.06 0.61 -0.75 4.13 4.01 1s1iH1 VAL 43 HB -0.11 -0.18 0.08 -0.04 2.12 1.86 1s1iH1 VAL 43 HG13 -0.12 0.00 -0.21 -0.04 0.97 0.61 1s1iH1 VAL 43 HG23 -0.18 0.06 -0.09 -0.04 0.95 0.70 1s1iH1 THR 44 H -0.09 0.12 -0.09 -0.55 8.28 7.68 1s1iH1 THR 44 HA -0.26 0.11 0.33 -0.75 4.39 3.81 1s1iH1 THR 44 HB -0.26 0.04 -0.18 -0.04 4.32 3.89 1s1iH1 THR 44 HG23 -0.13 -0.01 -0.24 -0.04 1.22 0.81 1s1iH1 PHE 45 H -0.03 -0.04 -0.36 -0.55 8.34 7.36 1s1iH1 PHE 45 HA -0.06 0.03 0.34 -0.75 4.62 4.18 1s1iH1 PHE 45 HB2 -0.03 0.08 0.09 -0.04 3.15 3.25 1s1iH1 PHE 45 HB3 -0.07 0.04 0.11 -0.04 3.06 3.10 1s1iH1 PHE 45 HD2 -0.03 -0.01 -0.11 -0.04 7.28 7.08 1s1iH1 PHE 45 HE2 -0.02 -0.14 0.04 -0.04 7.38 7.22 1s1iH1 PHE 45 HZ -0.01 -0.06 0.04 -0.04 7.32 7.25 1s1iH1 THR 46 H 0.03 0.05 -0.01 -0.55 8.28 7.80 1s1iH1 THR 46 HA -0.08 -0.03 -0.04 -0.75 4.39 3.48 1s1iH1 THR 46 HB -0.01 -0.00 -0.17 -0.04 4.32 4.10 1s1iH1 THR 46 HG23 0.01 0.02 0.09 -0.04 1.22 1.29 1s1iH1 LYS 47 H -0.07 0.15 0.04 -0.55 8.42 7.99 1s1iH1 LYS 47 HA -0.00 0.19 0.95 -0.75 4.32 4.71 1s1iH1 LYS 47 HB2 -0.11 0.09 0.01 -0.04 1.87 1.82 1s1iH1 LYS 47 HB3 -0.06 -0.01 -0.03 -0.04 1.79 1.64 1s1iH1 LYS 47 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.41 1s1iH1 LYS 47 HG3 -0.01 0.16 0.08 -0.04 1.46 1.66 1s1iH1 LYS 47 HD2 0.00 -0.02 0.09 -0.04 1.69 1.72 1s1iH1 LYS 47 HD3 0.01 -0.01 0.15 -0.04 1.68 1.80 1s1iH1 LYS 47 HE2 0.06 0.64 0.23 -0.04 2.99 3.88 1s1iH1 LYS 47 HE3 0.03 -0.32 0.31 -0.04 2.99 2.97 1s1iH1 VAL 48 H 0.01 0.15 0.19 -0.55 8.24 8.04 1s1iH1 VAL 48 HA 0.00 0.06 0.43 -0.75 4.13 3.87 1s1iH1 VAL 48 HB 0.01 0.03 0.16 -0.04 2.12 2.27 1s1iH1 VAL 48 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.83 1s1iH1 VAL 48 HG23 0.02 -0.06 0.17 -0.04 0.95 1.03 1s1iH1 ASN 49 H -0.00 0.26 -0.33 -0.55 8.53 7.91 1s1iH1 ASN 49 HA -0.01 0.28 0.98 -0.75 4.76 5.25 1s1iH1 ASN 49 HB2 -0.01 0.08 0.14 -0.04 2.88 3.04 1s1iH1 ASN 49 HB3 -0.01 0.01 0.12 -0.04 2.79 2.87 1s1iH1 ASN 49 HD21 -0.04 -0.03 -0.11 -0.04 7.03 6.82 1s1iH1 ASN 49 HD22 -0.02 0.01 -0.05 -0.04 7.74 7.64 1s1iH1 ASN 50 H -0.00 0.19 -0.37 -0.55 8.53 7.80 1s1iH1 ASN 50 HA 0.00 0.00 0.25 -0.75 4.76 4.25 1s1iH1 ASN 50 HB2 -0.00 0.16 -0.20 -0.04 2.88 2.80 1s1iH1 ASN 50 HB3 -0.00 -0.01 0.18 -0.04 2.79 2.92 1s1iH1 ASN 50 HD21 0.00 0.01 0.00 -0.04 7.03 7.00 1s1iH1 ASN 50 HD22 0.00 -0.00 0.04 -0.04 7.74 7.74 1s1iH1 GLN 51 H 0.00 -0.09 -0.87 -0.55 8.47 6.97 1s1iH1 GLN 51 HA 0.00 0.10 0.46 -0.75 4.36 4.16 1s1iH1 GLN 51 HB2 -0.00 0.10 0.04 -0.04 2.15 2.25 1s1iH1 GLN 51 HB3 0.00 -0.11 0.17 -0.04 2.02 2.04 1s1iH1 GLN 51 HG2 -0.00 -0.06 0.01 -0.04 2.40 2.31 1s1iH1 GLN 51 HG3 0.00 0.12 0.14 -0.04 2.39 2.61 1s1iH1 GLN 51 HE21 -0.00 -0.04 0.01 -0.04 6.97 6.90 1s1iH1 GLN 51 HE22 -0.00 -0.10 -0.00 -0.04 7.69 7.54 1s1iH1 LEU 52 H 0.00 0.22 0.15 -0.55 8.37 8.19 1s1iH1 LEU 52 HA 0.01 0.35 1.66 -0.75 4.35 5.62 1s1iH1 LEU 52 HB2 0.01 -0.14 0.10 -0.04 1.64 1.57 1s1iH1 LEU 52 HB3 0.01 0.17 0.67 -0.04 1.64 2.44 1s1iH1 LEU 52 HG 0.01 0.16 0.15 -0.04 1.64 1.92 1s1iH1 LEU 52 HD13 0.01 0.03 0.13 -0.04 0.93 1.07 1s1iH1 LEU 52 HD23 0.01 -0.03 -0.30 -0.04 0.89 0.53 1s1iH1 ILE 53 H 0.01 0.12 0.19 -0.55 8.25 8.02 1s1iH1 ILE 53 HA -0.00 0.19 0.47 -0.75 4.18 4.08 1s1iH1 ILE 53 HB 0.01 -0.02 -0.35 -0.04 1.89 1.49 1s1iH1 ILE 53 HG12 0.02 0.00 0.09 -0.04 1.49 1.56 1s1iH1 ILE 53 HG13 0.02 0.02 -0.03 -0.04 1.21 1.17 1s1iH1 ILE 53 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.66 1s1iH1 ILE 53 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 1s1iH1 LYS 54 H -0.01 0.34 0.19 -0.55 8.42 8.38 1s1iH1 LYS 54 HA 0.00 0.00 0.18 -0.75 4.32 3.75 1s1iH1 LYS 54 HB2 0.00 -0.29 0.00 -0.04 1.87 1.54 1s1iH1 LYS 54 HB3 -0.01 0.21 0.22 -0.04 1.79 2.16 1s1iH1 LYS 54 HG2 0.00 -0.21 -1.07 -0.04 1.46 0.15 1s1iH1 LYS 54 HG3 0.00 0.11 -0.34 -0.04 1.46 1.18 1s1iH1 LYS 54 HD2 0.01 0.08 0.03 -0.04 1.69 1.78 1s1iH1 LYS 54 HD3 0.01 -0.03 -0.17 -0.04 1.68 1.45 1s1iH1 LYS 54 HE2 0.02 -0.06 -0.04 -0.04 2.99 2.86 1s1iH1 LYS 54 HE3 0.01 0.00 -0.09 -0.04 2.99 2.87 1s1iH1 VAL 55 H -0.01 0.13 0.14 -0.55 8.24 7.95 1s1iH1 VAL 55 HA -0.04 0.49 1.32 -0.75 4.13 5.15 1s1iH1 VAL 55 HB -0.08 -0.16 -0.13 -0.04 2.12 1.71 1s1iH1 VAL 55 HG13 -0.11 0.07 0.05 -0.04 0.97 0.94 1s1iH1 VAL 55 HG23 -0.06 0.05 -0.20 -0.04 0.95 0.69 1s1iH1 ALA 56 H -0.08 0.32 0.23 -0.55 8.40 8.33 1s1iH1 ALA 56 HA -0.02 0.14 1.14 -0.75 4.34 4.84 1s1iH1 ALA 56 HB3 -0.06 0.03 0.02 -0.04 1.41 1.35 1s1iH1 VAL 57 H -0.07 0.23 0.17 -0.55 8.24 8.02 1s1iH1 VAL 57 HA -0.13 0.19 0.90 -0.75 4.13 4.34 1s1iH1 VAL 57 HB -0.06 -0.32 -0.11 -0.04 2.12 1.58 1s1iH1 VAL 57 HG13 -0.07 0.18 -0.00 -0.04 0.97 1.04 1s1iH1 VAL 57 HG23 -0.02 0.06 -0.27 -0.04 0.95 0.68 1s1iH1 HIS 58 H -0.05 0.12 0.10 -0.55 8.41 8.03 1s1iH1 HIS 58 HA -0.09 0.07 0.51 -0.75 4.63 4.36 1s1iH1 HIS 58 HB2 -0.05 -0.04 0.16 -0.04 3.26 3.29 1s1iH1 HIS 58 HB3 -0.05 0.05 0.04 -0.04 3.20 3.19 1s1iH1 HIS 58 HD2 -0.04 -0.02 0.07 -0.04 6.97 6.93 1s1iH1 HIS 58 HE1 -0.02 0.01 0.00 -0.04 7.75 7.70 1s1iH1 ASN 59 H -0.18 0.24 0.30 -0.55 8.53 8.34 1s1iH1 ASN 59 HA -0.08 0.15 0.79 -0.75 4.76 4.86 1s1iH1 ASN 59 HB2 -0.36 0.11 -0.22 -0.04 2.88 2.37 1s1iH1 ASN 59 HB3 -1.19 0.05 0.03 -0.04 2.79 1.64 1s1iH1 ASN 59 HD21 0.02 -0.09 0.07 -0.04 7.03 6.99 1s1iH1 ASN 59 HD22 -0.03 0.20 0.12 -0.04 7.74 7.98 1s1iH1 GLY 60 H -0.01 0.05 0.08 -0.55 8.43 8.00 1s1iH1 GLY 60 HA2 0.03 0.22 0.74 -0.51 4.01 4.49 1s1iH1 GLY 60 HA3 0.07 -0.07 0.40 -0.51 4.01 3.90 1s1iH1 GLY 61 H 0.10 0.10 0.06 -0.55 8.43 8.15 1s1iH1 GLY 61 HA2 0.13 0.25 0.69 -0.51 4.01 4.57 1s1iH1 GLY 61 HA3 0.06 0.01 0.41 -0.51 4.01 3.98 1s1iH1 ARG 62 H 0.01 0.18 0.15 -0.55 8.46 8.25 1s1iH1 ARG 62 HA -0.09 -0.04 0.43 -0.75 4.34 3.89 1s1iH1 ARG 62 HB2 -0.02 0.05 0.12 -0.04 1.90 2.00 1s1iH1 ARG 62 HB3 -0.01 0.03 0.15 -0.04 1.80 1.93 1s1iH1 ARG 62 HG2 -0.05 -0.08 -0.01 -0.04 1.67 1.49 1s1iH1 ARG 62 HG3 -0.02 0.05 -0.02 -0.04 1.67 1.64 1s1iH1 ARG 62 HD2 -0.01 0.05 -0.87 -0.04 3.22 2.35 1s1iH1 ARG 62 HD3 -0.02 0.04 -0.10 -0.04 3.22 3.09 1s1iH1 LYS 63 H -0.08 -0.15 0.01 -0.55 8.42 7.65 1s1iH1 LYS 63 HA 0.00 0.08 0.33 -0.75 4.32 3.98 1s1iH1 LYS 63 HB2 0.04 0.01 0.09 -0.04 1.87 1.97 1s1iH1 LYS 63 HB3 0.03 0.30 0.54 -0.04 1.79 2.63 1s1iH1 LYS 63 HG2 0.11 0.06 -0.11 -0.04 1.46 1.48 1s1iH1 LYS 63 HG3 0.07 0.03 -0.04 -0.04 1.46 1.48 1s1iH1 LYS 63 HD2 0.11 0.06 -0.82 -0.04 1.69 0.99 1s1iH1 LYS 63 HD3 0.22 -0.07 -0.15 -0.04 1.68 1.64 1s1iH1 LYS 63 HE2 0.05 0.46 -0.18 -0.04 2.99 3.29 1s1iH1 LYS 63 HE3 0.10 -0.45 -0.29 -0.04 2.99 2.31 1s1iH1 HIS 64 H 0.17 0.22 -0.06 -0.55 8.41 8.20 1s1iH1 HIS 64 HA 0.08 0.15 0.49 -0.75 4.63 4.60 1s1iH1 HIS 64 HB2 0.06 0.06 0.01 -0.04 3.26 3.35 1s1iH1 HIS 64 HB3 0.04 -0.10 0.07 -0.04 3.20 3.16 1s1iH1 HIS 64 HD2 0.02 -0.09 -0.40 -0.04 6.97 6.46 1s1iH1 HIS 64 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.65 1s1iH1 VAL 65 H -0.53 0.32 0.01 -0.55 8.24 7.49 1s1iH1 VAL 65 HA -0.62 0.14 0.13 -0.75 4.13 3.02 1s1iH1 VAL 65 HB -0.20 -0.25 -0.05 -0.04 2.12 1.59 1s1iH1 VAL 65 HG13 -0.12 0.01 -0.13 -0.04 0.97 0.69 1s1iH1 VAL 65 HG23 -0.36 0.15 -0.17 -0.04 0.95 0.52 1s1iH1 ALA 66 H -0.11 -0.34 -0.41 -0.55 8.40 6.99 1s1iH1 ALA 66 HA -0.07 0.06 0.85 -0.75 4.34 4.42 1s1iH1 ALA 66 HB3 -0.05 0.01 0.12 -0.04 1.41 1.44 1s1iH1 ALA 67 H -0.06 0.24 0.02 -0.55 8.40 8.05 1s1iH1 ALA 67 HA -0.14 -0.15 0.39 -0.75 4.34 3.69 1s1iH1 ALA 67 HB3 0.01 0.16 0.18 -0.04 1.41 1.72 1s1iH1 LEU 68 H 0.18 0.12 0.19 -0.55 8.37 8.31 1s1iH1 LEU 68 HA 0.10 -0.04 0.40 -0.75 4.35 4.06 1s1iH1 LEU 68 HB2 0.09 0.03 0.31 -0.04 1.64 2.03 1s1iH1 LEU 68 HB3 0.13 -0.03 0.17 -0.04 1.64 1.87 1s1iH1 LEU 68 HG 0.31 -0.08 -0.01 -0.04 1.64 1.83 1s1iH1 LEU 68 HD13 0.29 -0.15 -0.46 -0.04 0.93 0.58 1s1iH1 LEU 68 HD23 -0.05 0.11 -0.09 -0.04 0.89 0.82 1s1iH1 ARG 69 H 0.01 -0.42 -0.39 -0.55 8.46 7.11 1s1iH1 ARG 69 HA -0.00 0.23 0.64 -0.75 4.34 4.45 1s1iH1 ARG 69 HB2 -0.04 -0.20 0.14 -0.04 1.90 1.76 1s1iH1 ARG 69 HB3 -0.02 0.01 0.02 -0.04 1.80 1.77 1s1iH1 ARG 69 HG2 -0.03 0.01 0.10 -0.04 1.67 1.71 1s1iH1 ARG 69 HG3 -0.06 0.56 0.05 -0.04 1.67 2.18 1s1iH1 ARG 69 HD2 -0.03 -0.06 0.01 -0.04 3.22 3.10 1s1iH1 ARG 69 HD3 -0.06 -0.06 -0.01 -0.04 3.22 3.05 1s1iH1 THR 70 H -0.03 0.09 0.11 -0.55 8.28 7.90 1s1iH1 THR 70 HA -0.02 0.21 0.42 -0.75 4.39 4.25 1s1iH1 THR 70 HB -0.05 0.12 0.02 -0.04 4.32 4.37 1s1iH1 THR 70 HG23 -0.06 0.03 0.02 -0.04 1.22 1.16 1s1iH1 VAL 71 H 0.03 -0.19 -0.04 -0.55 8.24 7.49 1s1iH1 VAL 71 HA 0.06 0.16 0.39 -0.75 4.13 3.98 1s1iH1 VAL 71 HB 0.09 -0.01 0.05 -0.04 2.12 2.21 1s1iH1 VAL 71 HG13 0.08 0.03 -0.09 -0.04 0.97 0.96 1s1iH1 VAL 71 HG23 0.27 -0.06 0.13 -0.04 0.95 1.25 1s1iH1 LYS 72 H 0.03 -0.04 -0.63 -0.55 8.42 7.22 1s1iH1 LYS 72 HA 0.02 0.01 0.14 -0.75 4.32 3.74 1s1iH1 LYS 72 HB2 0.01 0.31 0.03 -0.04 1.87 2.18 1s1iH1 LYS 72 HB3 0.01 0.02 -0.12 -0.04 1.79 1.66 1s1iH1 LYS 72 HG2 0.02 -0.14 -0.28 -0.04 1.46 1.02 1s1iH1 LYS 72 HG3 0.01 0.05 -0.04 -0.04 1.46 1.44 1s1iH1 LYS 72 HD2 0.02 -0.04 -0.12 -0.04 1.69 1.51 1s1iH1 LYS 72 HD3 0.02 0.00 -0.10 -0.04 1.68 1.55 1s1iH1 LYS 72 HE2 0.01 -0.05 -0.24 -0.04 2.99 2.67 1s1iH1 LYS 72 HE3 0.01 0.02 -0.09 -0.04 2.99 2.89 1s1iH1 SER 73 H 0.01 0.16 -0.31 -0.55 8.46 7.78 1s1iH1 SER 73 HA 0.00 0.07 0.42 -0.75 4.49 4.23 1s1iH1 SER 73 HB2 -0.01 -0.02 0.02 -0.04 3.95 3.90 1s1iH1 SER 73 HB3 -0.01 -0.06 0.07 -0.04 3.93 3.89 1s1iH1 LEU 74 H 0.01 0.30 -0.16 -0.55 8.37 7.98 1s1iH1 LEU 74 HA -0.00 0.03 0.51 -0.75 4.35 4.13 1s1iH1 LEU 74 HB2 0.03 -0.04 0.15 -0.04 1.64 1.74 1s1iH1 LEU 74 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.51 1s1iH1 LEU 74 HG 0.01 -0.12 -0.02 -0.04 1.64 1.48 1s1iH1 LEU 74 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1s1iH1 LEU 74 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1s1iH1 VAL 75 H 0.02 0.48 -0.13 -0.55 8.24 8.07 1s1iH1 VAL 75 HA 0.02 0.03 0.41 -0.75 4.13 3.84 1s1iH1 VAL 75 HB 0.02 -0.11 0.07 -0.04 2.12 2.06 1s1iH1 VAL 75 HG13 0.03 0.00 -0.04 -0.04 0.97 0.92 1s1iH1 VAL 75 HG23 0.02 0.07 -0.08 -0.04 0.95 0.92 1s1iH1 ASP 76 H 0.03 0.05 0.04 -0.55 8.40 7.97 1s1iH1 ASP 76 HA 0.03 -0.08 0.32 -0.75 4.63 4.15 1s1iH1 ASP 76 HB2 0.02 -0.06 -0.25 -0.04 2.71 2.38 1s1iH1 ASP 76 HB3 0.02 0.39 0.13 -0.04 2.70 3.19 1s1iH1 ASN 77 H 0.02 0.16 -1.23 -0.55 8.53 6.93 1s1iH1 ASN 77 HA 0.05 0.07 0.52 -0.75 4.76 4.65 1s1iH1 ASN 77 HB2 -0.02 0.01 0.08 -0.04 2.88 2.91 1s1iH1 ASN 77 HB3 -0.02 0.25 0.22 -0.04 2.79 3.20 1s1iH1 ASN 77 HD21 -0.15 -0.06 0.07 -0.04 7.03 6.85 1s1iH1 ASN 77 HD22 0.03 0.02 0.18 -0.04 7.74 7.93 1s1iH1 MET 78 H 0.05 -0.18 -0.07 -0.55 8.47 7.73 1s1iH1 MET 78 HA 0.04 0.11 0.27 -0.75 4.52 4.19 1s1iH1 MET 78 HB2 0.03 0.05 -0.05 -0.04 2.15 2.14 1s1iH1 MET 78 HB3 0.02 0.38 0.02 -0.04 2.03 2.41 1s1iH1 MET 78 HG2 0.03 0.08 -0.07 -0.04 2.63 2.63 1s1iH1 MET 78 HG3 0.03 -0.49 -0.13 -0.04 2.56 1.93 1s1iH1 MET 78 HE3 0.02 -0.21 0.06 -0.04 2.10 1.93 1s1iH1 ILE 79 H 0.04 0.05 0.03 -0.55 8.25 7.82 1s1iH1 ILE 79 HA 0.03 0.19 0.57 -0.75 4.18 4.22 1s1iH1 ILE 79 HB 0.04 -0.02 -0.00 -0.04 1.89 1.86 1s1iH1 ILE 79 HG12 0.02 0.21 -0.05 -0.04 1.49 1.63 1s1iH1 ILE 79 HG13 0.03 -0.22 0.06 -0.04 1.21 1.05 1s1iH1 ILE 79 HG23 0.03 0.04 -0.21 -0.04 0.93 0.75 1s1iH1 ILE 79 HD13 0.02 0.02 -0.03 -0.04 0.88 0.86 1s1iH1 THR 80 H 0.08 0.04 -0.21 -0.55 8.28 7.63 1s1iH1 THR 80 HA 0.06 0.34 1.00 -0.75 4.39 5.04 1s1iH1 THR 80 HB 0.12 0.15 0.12 -0.04 4.32 4.66 1s1iH1 THR 80 HG23 0.05 -0.01 -0.02 -0.04 1.22 1.20 1s1iH1 GLY 81 H 0.07 -0.69 -0.12 -0.55 8.43 7.14 1s1iH1 GLY 81 HA2 0.15 -0.07 0.20 -0.51 4.01 3.78 1s1iH1 GLY 81 HA3 0.12 0.17 0.28 -0.51 4.01 4.07 1s1iH1 VAL 82 H 0.05 -0.36 -0.05 -0.55 8.24 7.33 1s1iH1 VAL 82 HA 0.03 0.38 0.74 -0.75 4.13 4.53 1s1iH1 VAL 82 HB 0.03 0.11 -0.08 -0.04 2.12 2.14 1s1iH1 VAL 82 HG13 0.03 0.05 0.04 -0.04 0.97 1.04 1s1iH1 VAL 82 HG23 0.02 0.01 -0.45 -0.04 0.95 0.49 1s1iH1 THR 83 H 0.03 0.24 0.21 -0.55 8.28 8.20 1s1iH1 THR 83 HA 0.01 0.03 0.83 -0.75 4.39 4.51 1s1iH1 THR 83 HB 0.01 0.20 0.11 -0.04 4.32 4.60 1s1iH1 THR 83 HG23 0.01 0.06 0.16 -0.04 1.22 1.41 1s1iH1 LYS 84 H -0.01 0.09 0.03 -0.55 8.42 7.97 1s1iH1 LYS 84 HA -0.04 -0.06 0.32 -0.75 4.32 3.79 1s1iH1 LYS 84 HB2 -0.08 0.02 0.07 -0.04 1.87 1.84 1s1iH1 LYS 84 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.69 1s1iH1 LYS 84 HG2 -0.03 0.10 0.00 -0.04 1.46 1.50 1s1iH1 LYS 84 HG3 -0.07 0.06 0.31 -0.04 1.46 1.72 1s1iH1 LYS 84 HD2 -0.04 -0.05 0.01 -0.04 1.69 1.57 1s1iH1 LYS 84 HD3 -0.06 -0.01 0.05 -0.04 1.68 1.62 1s1iH1 LYS 84 HE2 -0.07 -0.04 0.01 -0.04 2.99 2.85 1s1iH1 LYS 84 HE3 -0.07 -0.03 0.01 -0.04 2.99 2.86 1s1iH1 GLY 85 H -0.03 0.00 -0.10 -0.55 8.43 7.75 1s1iH1 GLY 85 HA2 0.05 0.04 -0.17 -0.51 4.01 3.41 1s1iH1 GLY 85 HA3 0.02 -0.02 0.11 -0.51 4.01 3.60 1s1iH1 TYR 86 H 0.15 0.38 0.14 -0.55 8.29 8.41 1s1iH1 TYR 86 HA -0.07 0.24 1.02 -0.75 4.56 4.99 1s1iH1 TYR 86 HB2 0.07 0.07 0.05 -0.04 3.06 3.21 1s1iH1 TYR 86 HB3 0.12 -0.06 -0.11 -0.04 2.98 2.89 1s1iH1 TYR 86 HD2 -0.13 0.09 -0.08 -0.04 7.15 6.98 1s1iH1 TYR 86 HE2 0.02 -0.03 0.05 -0.04 6.85 6.85 1s1iH1 LYS 87 H -0.28 0.30 0.15 -0.55 8.42 8.03 1s1iH1 LYS 87 HA 0.02 0.34 1.21 -0.75 4.32 5.14 1s1iH1 LYS 87 HB2 -0.04 0.02 -0.04 -0.04 1.87 1.77 1s1iH1 LYS 87 HB3 -0.04 -0.10 -0.14 -0.04 1.79 1.48 1s1iH1 LYS 87 HG2 -0.13 -0.03 -0.13 -0.04 1.46 1.13 1s1iH1 LYS 87 HG3 -0.14 0.05 -0.11 -0.04 1.46 1.21 1s1iH1 LYS 87 HD2 -0.10 -0.01 -0.11 -0.04 1.69 1.43 1s1iH1 LYS 87 HD3 -0.08 -0.00 -0.15 -0.04 1.68 1.40 1s1iH1 LYS 87 HE2 -0.04 0.00 -0.18 -0.04 2.99 2.74 1s1iH1 LYS 87 HE3 -0.06 -0.03 -0.15 -0.04 2.99 2.71 1s1iH1 TYR 88 H 0.15 0.65 0.44 -0.55 8.29 8.98 1s1iH1 TYR 88 HA 0.13 0.32 0.89 -0.75 4.56 5.14 1s1iH1 TYR 88 HB2 0.06 -0.05 0.12 -0.04 3.06 3.14 1s1iH1 TYR 88 HB3 0.07 0.06 0.03 -0.04 2.98 3.10 1s1iH1 TYR 88 HD2 0.09 0.13 -0.03 -0.04 7.15 7.30 1s1iH1 TYR 88 HE2 0.10 -0.12 -0.10 -0.04 6.85 6.69 1s1iH1 LYS 89 H 0.21 0.31 0.05 -0.55 8.42 8.44 1s1iH1 LYS 89 HA 0.03 0.31 1.30 -0.75 4.32 5.21 1s1iH1 LYS 89 HB2 -0.07 -0.00 -0.19 -0.04 1.87 1.57 1s1iH1 LYS 89 HB3 -0.09 -0.07 0.09 -0.04 1.79 1.69 1s1iH1 LYS 89 HG2 -0.07 -0.13 -0.15 -0.04 1.46 1.07 1s1iH1 LYS 89 HG3 -0.06 0.40 0.11 -0.04 1.46 1.87 1s1iH1 LYS 89 HD2 -0.11 -0.04 -0.07 -0.04 1.69 1.43 1s1iH1 LYS 89 HD3 -0.11 -0.00 -0.09 -0.04 1.68 1.43 1s1iH1 LYS 89 HE2 -0.31 0.02 -0.06 -0.04 2.99 2.61 1s1iH1 LYS 89 HE3 -0.33 -0.04 -0.02 -0.04 2.99 2.56 1s1iH1 MET 90 H -0.04 0.32 0.19 -0.55 8.47 8.39 1s1iH1 MET 90 HA -0.04 -0.01 -0.13 -0.75 4.52 3.58 1s1iH1 MET 90 HB2 0.07 -0.27 0.65 -0.04 2.15 2.55 1s1iH1 MET 90 HB3 0.02 0.51 0.45 -0.04 2.03 2.96 1s1iH1 MET 90 HG2 -0.00 -0.02 0.13 -0.04 2.63 2.70 1s1iH1 MET 90 HG3 0.08 0.20 0.37 -0.04 2.56 3.17 1s1iH1 MET 90 HE3 0.07 0.02 0.04 -0.04 2.10 2.18 1s1iH1 ARG 91 H -0.06 0.10 0.21 -0.55 8.46 8.16 1s1iH1 ARG 91 HA -0.33 -0.13 0.11 -0.75 4.34 3.24 1s1iH1 ARG 91 HB2 -0.01 -0.04 0.11 -0.04 1.90 1.92 1s1iH1 ARG 91 HB3 -0.00 0.29 0.05 -0.04 1.80 2.10 1s1iH1 ARG 91 HG2 -0.04 0.33 -0.04 -0.04 1.67 1.88 1s1iH1 ARG 91 HG3 -0.04 -0.14 0.11 -0.04 1.67 1.56 1s1iH1 ARG 91 HD2 0.01 0.04 0.08 -0.04 3.22 3.31 1s1iH1 ARG 91 HD3 0.00 0.04 0.14 -0.04 3.22 3.36 1s1iH1 TYR 92 H -0.06 0.08 0.14 -0.55 8.29 7.90 1s1iH1 TYR 92 HA 0.08 0.16 0.80 -0.75 4.56 4.84 1s1iH1 TYR 92 HB2 0.03 0.02 -0.16 -0.04 3.06 2.91 1s1iH1 TYR 92 HB3 0.09 0.03 0.01 -0.04 2.98 3.07 1s1iH1 TYR 92 HD2 0.04 0.02 -0.15 -0.04 7.15 7.02 1s1iH1 TYR 92 HE2 0.05 -0.17 -0.03 -0.04 6.85 6.66 1s1iH1 VAL 93 H 0.29 0.42 0.07 -0.55 8.24 8.47 1s1iH1 VAL 93 HA -0.14 -0.07 0.23 -0.75 4.13 3.39 1s1iH1 VAL 93 HB 0.04 0.03 0.37 -0.04 2.12 2.52 1s1iH1 VAL 93 HG13 -0.08 -0.01 -0.08 -0.04 0.97 0.76 1s1iH1 VAL 93 HG23 -0.00 -0.02 -0.04 -0.04 0.95 0.84 1s1iH1 TYR 94 H -0.72 0.27 0.16 -0.55 8.29 7.45 1s1iH1 TYR 94 HA -0.03 0.14 0.40 -0.75 4.56 4.32 1s1iH1 TYR 94 HB2 -0.02 -0.51 0.13 -0.04 3.06 2.62 1s1iH1 TYR 94 HB3 0.04 0.36 0.53 -0.04 2.98 3.88 1s1iH1 TYR 94 HD2 -0.04 -0.01 -0.35 -0.04 7.15 6.71 1s1iH1 TYR 94 HE2 -0.04 0.16 0.01 -0.04 6.85 6.94 1s1iH1 ALA 95 H 0.28 0.00 0.10 -0.55 8.40 8.24 1s1iH1 ALA 95 HA -0.40 -0.01 0.24 -0.75 4.34 3.42 1s1iH1 ALA 95 HB3 -0.09 -0.05 0.15 -0.04 1.41 1.39 1s1iH1 HIS 96 H -0.96 -0.03 0.16 -0.55 8.41 7.05 1s1iH1 HIS 96 HA -0.20 -0.03 0.27 -0.75 4.63 3.92 1s1iH1 HIS 96 HB2 -0.11 -0.01 0.09 -0.04 3.26 3.19 1s1iH1 HIS 96 HB3 0.02 -0.03 0.09 -0.04 3.20 3.23 1s1iH1 HIS 96 HD2 -0.04 0.02 0.03 -0.04 6.97 6.93 1s1iH1 HIS 96 HE1 -0.00 0.01 0.04 -0.04 7.75 7.76 1s1iH1 PHE 97 H 0.07 -0.05 0.13 -0.55 8.34 7.94 1s1iH1 PHE 97 HA 0.02 -0.09 0.49 -0.75 4.62 4.29 1s1iH1 PHE 97 HB2 0.03 0.10 0.12 -0.04 3.15 3.36 1s1iH1 PHE 97 HB3 0.04 -0.13 0.13 -0.04 3.06 3.05 1s1iH1 PHE 97 HD2 0.09 0.06 -0.06 -0.04 7.28 7.33 1s1iH1 PHE 97 HE2 0.10 -0.24 -0.92 -0.04 7.38 6.27 1s1iH1 PHE 97 HZ 0.09 -0.15 -0.17 -0.04 7.32 7.05 1s1iH1 PRO 98 HA -0.31 0.12 0.52 -0.51 4.44 4.26 1s1iH1 PRO 98 HB2 -0.04 0.10 0.07 -0.04 2.28 2.37 1s1iH1 PRO 98 HB3 -0.09 0.00 0.15 -0.04 2.02 2.04 1s1iH1 PRO 98 HG2 0.04 0.02 0.05 -0.04 2.03 2.09 1s1iH1 PRO 98 HG3 0.00 -0.00 0.08 -0.04 2.03 2.07 1s1iH1 PRO 98 HD2 0.16 0.05 0.27 -0.04 3.68 4.12 1s1iH1 PRO 98 HD3 0.02 0.09 0.11 -0.04 3.65 3.83 1s1iH1 ILE 99 H -0.09 0.06 0.19 -0.55 8.25 7.86 1s1iH1 ILE 99 HA 0.17 0.44 0.83 -0.75 4.18 4.87 1s1iH1 ILE 99 HB 0.53 0.12 0.04 -0.04 1.89 2.55 1s1iH1 ILE 99 HG12 0.02 -0.08 -0.50 -0.04 1.49 0.89 1s1iH1 ILE 99 HG13 0.09 0.04 -0.06 -0.04 1.21 1.23 1s1iH1 ILE 99 HG23 -0.00 -0.05 -0.09 -0.04 0.93 0.75 1s1iH1 ILE 99 HD13 0.18 -0.01 -0.10 -0.04 0.88 0.91 1s1iH1 ASN 100 H -0.02 0.09 0.08 -0.55 8.53 8.13 1s1iH1 ASN 100 HA -0.08 0.28 1.13 -0.75 4.76 5.34 1s1iH1 ASN 100 HB2 -0.06 -0.09 0.07 -0.04 2.88 2.77 1s1iH1 ASN 100 HB3 -0.06 0.07 -0.11 -0.04 2.79 2.66 1s1iH1 ASN 100 HD21 -0.03 -0.01 -0.16 -0.04 7.03 6.80 1s1iH1 ASN 100 HD22 -0.05 0.09 -0.03 -0.04 7.74 7.71 1s1iH1 VAL 101 H -0.20 0.33 0.13 -0.55 8.24 7.96 1s1iH1 VAL 101 HA -0.05 -0.12 1.00 -0.75 4.13 4.21 1s1iH1 VAL 101 HB -0.64 -0.01 0.08 -0.04 2.12 1.50 1s1iH1 VAL 101 HG13 0.11 0.01 -0.10 -0.04 0.97 0.95 1s1iH1 VAL 101 HG23 -0.11 0.00 -0.16 -0.04 0.95 0.64 1s1iH1 ASN 102 H 0.00 0.33 0.26 -0.55 8.53 8.58 1s1iH1 ASN 102 HA 0.00 0.08 0.44 -0.75 4.76 4.53 1s1iH1 ASN 102 HB2 -0.04 0.04 -0.00 -0.04 2.88 2.83 1s1iH1 ASN 102 HB3 -0.06 0.10 -0.03 -0.04 2.79 2.76 1s1iH1 ASN 102 HD21 -0.01 0.11 -0.26 -0.04 7.03 6.82 1s1iH1 ASN 102 HD22 -0.00 0.02 -0.55 -0.04 7.74 7.17 1s1iH1 ILE 103 H 0.02 0.23 0.12 -0.55 8.25 8.07 1s1iH1 ILE 103 HA 0.07 0.28 1.30 -0.75 4.18 5.08 1s1iH1 ILE 103 HB 0.07 0.08 -0.03 -0.04 1.89 1.97 1s1iH1 ILE 103 HG12 0.09 -0.04 0.07 -0.04 1.49 1.57 1s1iH1 ILE 103 HG13 0.06 -0.03 0.01 -0.04 1.21 1.21 1s1iH1 ILE 103 HG23 0.09 -0.04 -0.16 -0.04 0.93 0.79 1s1iH1 ILE 103 HD13 0.08 -0.02 0.06 -0.04 0.88 0.96 1s1iH1 VAL 104 H 0.12 0.35 -0.08 -0.55 8.24 8.07 1s1iH1 VAL 104 HA 0.07 0.14 0.92 -0.75 4.13 4.50 1s1iH1 VAL 104 HB 0.07 -0.01 -0.02 -0.04 2.12 2.12 1s1iH1 VAL 104 HG13 0.34 0.13 -0.12 -0.04 0.97 1.27 1s1iH1 VAL 104 HG23 0.14 -0.03 0.11 -0.04 0.95 1.13 1s1iH1 GLU 105 H 0.10 0.07 0.11 -0.55 8.60 8.34 1s1iH1 GLU 105 HA 0.02 -0.02 0.27 -0.75 4.29 3.81 1s1iH1 GLU 105 HB2 0.03 -0.01 0.15 -0.04 2.09 2.21 1s1iH1 GLU 105 HB3 0.01 0.00 0.11 -0.04 1.99 2.07 1s1iH1 GLU 105 HG2 -0.02 -0.02 0.08 -0.04 2.34 2.34 1s1iH1 GLU 105 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1s1iH1 LYS 106 H -0.04 0.05 0.17 -0.55 8.42 8.05 1s1iH1 LYS 106 HA -0.11 -0.02 0.44 -0.75 4.32 3.87 1s1iH1 LYS 106 HB2 -0.29 -0.03 -0.19 -0.04 1.87 1.32 1s1iH1 LYS 106 HB3 -0.83 0.34 0.27 -0.04 1.79 1.53 1s1iH1 LYS 106 HG2 -0.38 0.07 0.06 -0.04 1.46 1.17 1s1iH1 LYS 106 HG3 -0.28 -0.52 0.17 -0.04 1.46 0.79 1s1iH1 LYS 106 HD2 -0.10 -0.02 0.14 -0.04 1.69 1.66 1s1iH1 LYS 106 HD3 -0.12 0.05 0.14 -0.04 1.68 1.72 1s1iH1 LYS 106 HE2 -0.12 -0.00 0.05 -0.04 2.99 2.88 1s1iH1 LYS 106 HE3 -0.08 0.03 0.05 -0.04 2.99 2.95 1s1iH1 ASP 107 H -0.09 0.10 0.24 -0.55 8.40 8.11 1s1iH1 ASP 107 HA 0.04 0.13 0.49 -0.75 4.63 4.53 1s1iH1 ASP 107 HB2 0.02 -0.09 0.29 -0.04 2.71 2.88 1s1iH1 ASP 107 HB3 -0.01 -0.47 0.37 -0.04 2.70 2.55 1s1iH1 GLY 108 H -0.18 -0.06 -0.06 -0.55 8.43 7.58 1s1iH1 GLY 108 HA2 0.08 -0.07 0.34 -0.51 4.01 3.84 1s1iH1 GLY 108 HA3 0.04 0.07 0.24 -0.51 4.01 3.84 1s1iH1 ALA 109 H 0.18 -0.01 0.17 -0.55 8.40 8.19 1s1iH1 ALA 109 HA 0.11 0.16 0.42 -0.75 4.34 4.27 1s1iH1 ALA 109 HB3 0.06 -0.01 0.12 -0.04 1.41 1.53 1s1iH1 LYS 110 H 0.01 0.15 0.22 -0.55 8.42 8.25 1s1iH1 LYS 110 HA -0.08 0.03 0.32 -0.75 4.32 3.83 1s1iH1 LYS 110 HB2 -0.20 -0.03 0.19 -0.04 1.87 1.79 1s1iH1 LYS 110 HB3 -0.10 -0.09 0.05 -0.04 1.79 1.61 1s1iH1 LYS 110 HG2 -0.15 -0.11 -0.05 -0.04 1.46 1.11 1s1iH1 LYS 110 HG3 -0.15 0.03 -0.58 -0.04 1.46 0.72 1s1iH1 LYS 110 HD2 -1.26 0.23 -0.05 -0.04 1.69 0.56 1s1iH1 LYS 110 HD3 -0.50 -0.09 0.09 -0.04 1.68 1.15 1s1iH1 LYS 110 HE2 -0.15 -0.09 -0.01 -0.04 2.99 2.70 1s1iH1 LYS 110 HE3 -0.10 -0.01 -0.04 -0.04 2.99 2.80 1s1iH1 PHE 111 H 0.10 0.24 -0.18 -0.55 8.34 7.95 1s1iH1 PHE 111 HA 0.01 0.03 0.79 -0.75 4.62 4.70 1s1iH1 PHE 111 HB2 0.01 0.21 -0.26 -0.04 3.15 3.07 1s1iH1 PHE 111 HB3 0.01 0.31 -0.15 -0.04 3.06 3.19 1s1iH1 PHE 111 HD2 0.01 -0.13 -0.52 -0.04 7.28 6.60 1s1iH1 PHE 111 HE2 0.00 -0.13 -0.06 -0.04 7.38 7.15 1s1iH1 PHE 111 HZ 0.00 -0.11 -0.04 -0.04 7.32 7.14 1s1iH1 ILE 112 H 0.22 0.33 0.11 -0.55 8.25 8.36 1s1iH1 ILE 112 HA 0.10 -0.11 0.49 -0.75 4.18 3.90 1s1iH1 ILE 112 HB 0.09 0.22 -0.37 -0.04 1.89 1.79 1s1iH1 ILE 112 HG12 0.10 0.04 0.37 -0.04 1.49 1.95 1s1iH1 ILE 112 HG13 0.06 -0.16 -0.12 -0.04 1.21 0.96 1s1iH1 ILE 112 HG23 0.07 -0.00 -0.18 -0.04 0.93 0.77 1s1iH1 ILE 112 HD13 0.07 -0.04 -0.11 -0.04 0.88 0.77 1s1iH1 GLU 113 H 0.07 -0.01 0.25 -0.55 8.60 8.37 1s1iH1 GLU 113 HA 0.03 0.13 0.17 -0.75 4.29 3.87 1s1iH1 GLU 113 HB2 0.01 -0.54 0.53 -0.04 2.09 2.05 1s1iH1 GLU 113 HB3 0.03 -0.24 0.46 -0.04 1.99 2.20 1s1iH1 GLU 113 HG2 0.08 0.12 -0.07 -0.04 2.34 2.43 1s1iH1 GLU 113 HG3 0.08 -0.06 0.08 -0.04 2.34 2.40 1s1iH1 VAL 114 H 0.02 -0.07 0.31 -0.55 8.24 7.95 1s1iH1 VAL 114 HA 0.03 0.07 0.43 -0.75 4.13 3.90 1s1iH1 VAL 114 HB 0.19 0.00 0.01 -0.04 2.12 2.28 1s1iH1 VAL 114 HG13 0.11 -0.04 -0.06 -0.04 0.97 0.94 1s1iH1 VAL 114 HG23 0.13 -0.06 -0.26 -0.04 0.95 0.72 1s1iH1 ARG 115 H -0.07 0.01 -0.04 -0.55 8.46 7.81 1s1iH1 ARG 115 HA -0.14 0.17 0.80 -0.75 4.34 4.43 1s1iH1 ARG 115 HB2 -0.08 0.07 -0.07 -0.04 1.90 1.78 1s1iH1 ARG 115 HB3 -0.11 -0.18 0.23 -0.04 1.80 1.70 1s1iH1 ARG 115 HG2 -0.15 0.04 0.00 -0.04 1.67 1.52 1s1iH1 ARG 115 HG3 -0.10 0.02 -0.03 -0.04 1.67 1.53 1s1iH1 ARG 115 HD2 -0.07 -0.01 -0.01 -0.04 3.22 3.09 1s1iH1 ARG 115 HD3 -0.07 -0.01 -0.03 -0.04 3.22 3.07 1s1iH1 ASN 116 H -0.19 0.09 0.09 -0.55 8.53 7.98 1s1iH1 ASN 116 HA -0.45 0.26 0.41 -0.75 4.76 4.23 1s1iH1 ASN 116 HB2 0.06 0.14 0.24 -0.04 2.88 3.28 1s1iH1 ASN 116 HB3 0.08 -0.06 0.18 -0.04 2.79 2.95 1s1iH1 ASN 116 HD21 -0.08 -0.04 -0.00 -0.04 7.03 6.86 1s1iH1 ASN 116 HD22 0.00 0.11 0.03 -0.04 7.74 7.84 1s1iH1 PHE 117 H -2.22 0.07 0.27 -0.55 8.34 5.91 1s1iH1 PHE 117 HA 0.00 0.06 0.30 -0.75 4.62 4.22 1s1iH1 PHE 117 HB2 -0.07 -0.37 0.17 -0.04 3.15 2.84 1s1iH1 PHE 117 HB3 -0.09 0.05 0.05 -0.04 3.06 3.03 1s1iH1 PHE 117 HD2 -0.01 -0.15 0.09 -0.04 7.28 7.18 1s1iH1 PHE 117 HE2 -0.01 -0.07 -0.00 -0.04 7.38 7.26 1s1iH1 PHE 117 HZ -0.01 0.32 -0.06 -0.04 7.32 7.53 1s1iH1 LEU 118 H 0.32 0.01 0.02 -0.55 8.37 8.18 1s1iH1 LEU 118 HA -0.05 0.08 0.59 -0.75 4.35 4.22 1s1iH1 LEU 118 HB2 0.24 -0.25 0.09 -0.04 1.64 1.67 1s1iH1 LEU 118 HB3 0.25 0.10 0.02 -0.04 1.64 1.97 1s1iH1 LEU 118 HG 0.08 0.01 0.02 -0.04 1.64 1.71 1s1iH1 LEU 118 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1s1iH1 LEU 118 HD23 0.06 -0.02 0.04 -0.04 0.89 0.93 1s1iH1 GLY 119 H 0.23 -0.06 -0.17 -0.55 8.43 7.88 1s1iH1 GLY 119 HA2 0.10 0.09 0.37 -0.51 4.01 4.07 1s1iH1 GLY 119 HA3 0.03 0.09 0.16 -0.51 4.01 3.78 1s1iH1 ASP 120 H -0.19 -0.07 0.18 -0.55 8.40 7.77 1s1iH1 ASP 120 HA 0.05 0.21 0.89 -0.75 4.63 5.03 1s1iH1 ASP 120 HB2 0.83 0.03 0.12 -0.04 2.71 3.65 1s1iH1 ASP 120 HB3 0.29 0.14 0.20 -0.04 2.70 3.29 1s1iH1 LYS 121 H 0.06 0.09 0.20 -0.55 8.42 8.21 1s1iH1 LYS 121 HA -0.05 0.11 0.66 -0.75 4.32 4.29 1s1iH1 LYS 121 HB2 0.02 0.00 0.02 -0.04 1.87 1.88 1s1iH1 LYS 121 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.79 1s1iH1 LYS 121 HG2 -0.03 0.03 -0.01 -0.04 1.46 1.41 1s1iH1 LYS 121 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 1s1iH1 LYS 121 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1s1iH1 LYS 121 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1s1iH1 LYS 121 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1s1iH1 LYS 121 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 1s1iH1 LYS 122 H -0.01 0.06 0.05 -0.55 8.42 7.97 1s1iH1 LYS 122 HA 0.03 -0.04 0.40 -0.75 4.32 3.96 1s1iH1 LYS 122 HB2 0.06 -0.10 -0.23 -0.04 1.87 1.56 1s1iH1 LYS 122 HB3 0.14 0.14 0.28 -0.04 1.79 2.30 1s1iH1 LYS 122 HG2 0.07 0.16 -0.05 -0.04 1.46 1.60 1s1iH1 LYS 122 HG3 0.03 -0.06 0.08 -0.04 1.46 1.47 1s1iH1 LYS 122 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1s1iH1 LYS 122 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1s1iH1 LYS 122 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 1s1iH1 LYS 122 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1s1iH1 ILE 123 H 0.04 0.07 0.18 -0.55 8.25 7.98 1s1iH1 ILE 123 HA 0.07 0.15 0.60 -0.75 4.18 4.25 1s1iH1 ILE 123 HB 0.01 -0.16 0.18 -0.04 1.89 1.88 1s1iH1 ILE 123 HG12 -0.03 0.02 -0.02 -0.04 1.49 1.41 1s1iH1 ILE 123 HG13 -0.05 0.02 0.11 -0.04 1.21 1.25 1s1iH1 ILE 123 HG23 0.04 0.16 -0.08 -0.04 0.93 1.01 1s1iH1 ILE 123 HD13 -0.04 -0.08 -0.07 -0.04 0.88 0.65 1s1iH1 ARG 124 H 0.29 0.30 0.08 -0.55 8.46 8.57 1s1iH1 ARG 124 HA 0.08 0.23 1.42 -0.75 4.34 5.32 1s1iH1 ARG 124 HB2 0.06 -0.02 -0.15 -0.04 1.90 1.74 1s1iH1 ARG 124 HB3 0.04 0.03 0.17 -0.04 1.80 2.01 1s1iH1 ARG 124 HG2 -0.04 -0.06 -0.05 -0.04 1.67 1.49 1s1iH1 ARG 124 HG3 -0.04 -0.03 -0.08 -0.04 1.67 1.48 1s1iH1 ARG 124 HD2 0.01 -0.08 -0.09 -0.04 3.22 3.02 1s1iH1 ARG 124 HD3 0.04 0.15 -0.23 -0.04 3.22 3.13 1s1iH1 ASN 125 H 0.07 0.11 0.10 -0.55 8.53 8.26 1s1iH1 ASN 125 HA 0.05 0.03 0.42 -0.75 4.76 4.51 1s1iH1 ASN 125 HB2 0.09 0.24 -0.56 -0.04 2.88 2.60 1s1iH1 ASN 125 HB3 0.07 0.16 -0.64 -0.04 2.79 2.34 1s1iH1 ASN 125 HD21 0.07 -0.04 -0.07 -0.04 7.03 6.94 1s1iH1 ASN 125 HD22 0.08 -0.19 -0.32 -0.04 7.74 7.26 1s1iH1 VAL 126 H 0.04 0.47 0.26 -0.55 8.24 8.47 1s1iH1 VAL 126 HA 0.06 0.12 0.47 -0.75 4.13 4.03 1s1iH1 VAL 126 HB 0.03 -0.18 0.14 -0.04 2.12 2.07 1s1iH1 VAL 126 HG13 0.07 0.18 -0.16 -0.04 0.97 1.02 1s1iH1 VAL 126 HG23 0.02 -0.01 -0.32 -0.04 0.95 0.60 1s1iH1 PRO 127 HA 0.03 0.05 0.43 -0.51 4.44 4.44 1s1iH1 PRO 127 HB2 0.01 0.12 -0.01 -0.04 2.28 2.36 1s1iH1 PRO 127 HB3 0.01 -0.04 0.14 -0.04 2.02 2.08 1s1iH1 PRO 127 HG2 0.01 0.03 -0.01 -0.04 2.03 2.02 1s1iH1 PRO 127 HG3 0.01 -0.00 -0.05 -0.04 2.03 1.95 1s1iH1 PRO 127 HD2 0.01 0.14 0.28 -0.04 3.68 4.07 1s1iH1 PRO 127 HD3 0.01 0.13 -0.69 -0.04 3.65 3.06 1s1iH1 VAL 128 H 0.00 0.07 0.26 -0.55 8.24 8.02 1s1iH1 VAL 128 HA 0.02 0.27 0.92 -0.75 4.13 4.58 1s1iH1 VAL 128 HB 0.00 -0.15 0.08 -0.04 2.12 2.01 1s1iH1 VAL 128 HG13 0.02 0.12 -0.05 -0.04 0.97 1.02 1s1iH1 VAL 128 HG23 0.04 0.01 -0.14 -0.04 0.95 0.81 1s1iH1 ARG 129 H 0.02 0.13 0.04 -0.55 8.46 8.09 1s1iH1 ARG 129 HA 0.00 0.16 0.56 -0.75 4.34 4.31 1s1iH1 ARG 129 HB2 0.02 0.07 -0.16 -0.04 1.90 1.79 1s1iH1 ARG 129 HB3 0.01 -0.24 0.05 -0.04 1.80 1.58 1s1iH1 ARG 129 HG2 0.00 0.13 -0.10 -0.04 1.67 1.66 1s1iH1 ARG 129 HG3 0.00 0.17 0.07 -0.04 1.67 1.87 1s1iH1 ARG 129 HD2 -0.00 0.08 0.04 -0.04 3.22 3.30 1s1iH1 ARG 129 HD3 0.00 -0.06 0.17 -0.04 3.22 3.28 1s1iH1 ASP 130 H 0.01 0.10 0.11 -0.55 8.40 8.06 1s1iH1 ASP 130 HA -0.00 0.11 0.29 -0.75 4.63 4.27 1s1iH1 ASP 130 HB2 0.00 0.05 0.04 -0.04 2.71 2.76 1s1iH1 ASP 130 HB3 0.00 0.02 0.14 -0.04 2.70 2.82 1s1iH1 GLY 131 H 0.02 0.05 -0.17 -0.55 8.43 7.78 1s1iH1 GLY 131 HA2 0.02 0.31 1.05 -0.51 4.01 4.88 1s1iH1 GLY 131 HA3 0.02 -0.02 0.34 -0.51 4.01 3.84 1s1iH1 VAL 132 H 0.03 0.44 -0.06 -0.55 8.24 8.09 1s1iH1 VAL 132 HA 0.05 0.25 1.05 -0.75 4.13 4.72 1s1iH1 VAL 132 HB 0.04 -0.15 -0.32 -0.04 2.12 1.66 1s1iH1 VAL 132 HG13 0.03 0.03 -0.19 -0.04 0.97 0.80 1s1iH1 VAL 132 HG23 0.07 0.04 -0.08 -0.04 0.95 0.94 1s1iH1 THR 133 H 0.05 0.78 0.43 -0.55 8.28 8.99 1s1iH1 THR 133 HA 0.05 0.23 1.13 -0.75 4.39 5.04 1s1iH1 THR 133 HB 0.04 -0.01 -0.06 -0.04 4.32 4.25 1s1iH1 THR 133 HG23 0.04 0.02 -0.06 -0.04 1.22 1.18 1s1iH1 ILE 134 H 0.07 0.22 0.12 -0.55 8.25 8.11 1s1iH1 ILE 134 HA 0.08 0.24 1.09 -0.75 4.18 4.84 1s1iH1 ILE 134 HB 0.09 -0.04 0.18 -0.04 1.89 2.09 1s1iH1 ILE 134 HG12 0.06 -0.04 -0.08 -0.04 1.49 1.39 1s1iH1 ILE 134 HG13 0.07 0.02 -0.05 -0.04 1.21 1.21 1s1iH1 ILE 134 HG23 0.12 0.08 -0.05 -0.04 0.93 1.03 1s1iH1 ILE 134 HD13 0.07 0.01 -0.24 -0.04 0.88 0.68 1s1iH1 GLU 135 H 0.07 0.61 0.26 -0.55 8.60 8.99 1s1iH1 GLU 135 HA 0.13 0.10 0.63 -0.75 4.29 4.39 1s1iH1 GLU 135 HB2 -0.01 -0.06 0.12 -0.04 2.09 2.10 1s1iH1 GLU 135 HB3 -0.11 0.03 0.16 -0.04 1.99 2.02 1s1iH1 GLU 135 HG2 -0.04 -0.01 -0.04 -0.04 2.34 2.21 1s1iH1 GLU 135 HG3 -0.00 0.02 -0.00 -0.04 2.34 2.31 1s1iH1 PHE 136 H -0.33 0.17 0.13 -0.55 8.34 7.76 1s1iH1 PHE 136 HA 0.11 0.24 1.06 -0.75 4.62 5.28 1s1iH1 PHE 136 HB2 0.05 -0.10 0.23 -0.04 3.15 3.29 1s1iH1 PHE 136 HB3 0.05 0.02 -0.06 -0.04 3.06 3.03 1s1iH1 PHE 136 HD2 0.03 0.00 -0.00 -0.04 7.28 7.27 1s1iH1 PHE 136 HE2 0.02 0.01 -0.01 -0.04 7.38 7.36 1s1iH1 PHE 136 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 1s1iH1 SER 137 H 0.40 0.13 0.19 -0.55 8.46 8.63 1s1iH1 SER 137 HA 0.10 0.10 0.33 -0.75 4.49 4.28 1s1iH1 SER 137 HB2 0.16 -0.40 -0.00 -0.04 3.95 3.67 1s1iH1 SER 137 HB3 0.28 -0.02 0.25 -0.04 3.93 4.39 1s1iH1 THR 138 H 0.01 0.01 0.06 -0.55 8.28 7.82 1s1iH1 THR 138 HA -0.08 0.14 0.50 -0.75 4.39 4.18 1s1iH1 THR 138 HB -0.05 0.01 0.07 -0.04 4.32 4.31 1s1iH1 THR 138 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 1s1iH1 ASN 139 H 0.06 -0.13 -0.23 -0.55 8.53 7.68 1s1iH1 ASN 139 HA 0.05 0.27 0.71 -0.75 4.76 5.04 1s1iH1 ASN 139 HB2 0.04 -0.04 -0.01 -0.04 2.88 2.83 1s1iH1 ASN 139 HB3 0.03 -0.22 0.19 -0.04 2.79 2.75 1s1iH1 ASN 139 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 1s1iH1 ASN 139 HD22 0.02 -0.00 0.02 -0.04 7.74 7.74 1s1iH1 VAL 140 H 0.04 0.12 0.07 -0.55 8.24 7.92 1s1iH1 VAL 140 HA 0.04 0.12 0.43 -0.75 4.13 3.96 1s1iH1 VAL 140 HB 0.00 0.06 0.07 -0.04 2.12 2.21 1s1iH1 VAL 140 HG13 0.02 0.00 0.07 -0.04 0.97 1.02 1s1iH1 VAL 140 HG23 0.01 -0.00 0.12 -0.04 0.95 1.04 1s1iH1 LYS 141 H 0.04 0.15 -0.13 -0.55 8.42 7.93 1s1iH1 LYS 141 HA 0.09 0.09 0.49 -0.75 4.32 4.24 1s1iH1 LYS 141 HB2 -0.05 -0.02 0.08 -0.04 1.87 1.84 1s1iH1 LYS 141 HB3 -0.22 -0.05 0.04 -0.04 1.79 1.52 1s1iH1 LYS 141 HG2 -0.05 0.03 -0.29 -0.04 1.46 1.11 1s1iH1 LYS 141 HG3 -0.16 -0.01 0.13 -0.04 1.46 1.38 1s1iH1 LYS 141 HD2 -0.25 -0.14 0.20 -0.04 1.69 1.46 1s1iH1 LYS 141 HD3 0.03 0.06 0.42 -0.04 1.68 2.14 1s1iH1 LYS 141 HE2 -0.09 -0.09 0.21 -0.04 2.99 2.98 1s1iH1 LYS 141 HE3 -0.03 -0.01 0.24 -0.04 2.99 3.15 1s1iH1 ASP 142 H 0.25 0.02 0.15 -0.55 8.40 8.28 1s1iH1 ASP 142 HA 0.24 0.20 0.37 -0.75 4.63 4.69 1s1iH1 ASP 142 HB2 0.06 0.06 0.29 -0.04 2.71 3.07 1s1iH1 ASP 142 HB3 0.07 0.19 0.07 -0.04 2.70 2.98 1s1iH1 GLU 143 H 0.45 0.21 0.18 -0.55 8.60 8.90 1s1iH1 GLU 143 HA -0.15 0.06 0.19 -0.75 4.29 3.64 1s1iH1 GLU 143 HB2 -0.02 0.22 0.08 -0.04 2.09 2.33 1s1iH1 GLU 143 HB3 -0.00 -0.17 -0.10 -0.04 1.99 1.68 1s1iH1 GLU 143 HG2 -0.06 0.07 -0.37 -0.04 2.34 1.94 1s1iH1 GLU 143 HG3 -0.07 -0.03 -0.00 -0.04 2.34 2.19 1s1iH1 ILE 144 H -0.17 0.21 -0.05 -0.55 8.25 7.69 1s1iH1 ILE 144 HA 0.09 0.23 0.73 -0.75 4.18 4.48 1s1iH1 ILE 144 HB -0.15 -0.01 -0.13 -0.04 1.89 1.56 1s1iH1 ILE 144 HG12 0.12 -0.01 -0.12 -0.04 1.49 1.43 1s1iH1 ILE 144 HG13 0.08 0.02 -0.14 -0.04 1.21 1.13 1s1iH1 ILE 144 HG23 -0.08 0.10 -0.12 -0.04 0.93 0.78 1s1iH1 ILE 144 HD13 0.26 -0.02 0.04 -0.04 0.88 1.12 1s1iH1 VAL 145 H 0.04 0.29 0.00 -0.55 8.24 8.03 1s1iH1 VAL 145 HA 0.00 0.29 1.10 -0.75 4.13 4.76 1s1iH1 VAL 145 HB -0.02 -0.10 0.05 -0.04 2.12 2.02 1s1iH1 VAL 145 HG13 -0.02 0.01 -0.22 -0.04 0.97 0.70 1s1iH1 VAL 145 HG23 -0.06 0.00 -0.24 -0.04 0.95 0.61 1s1iH1 LEU 146 H 0.07 0.77 0.37 -0.55 8.37 9.04 1s1iH1 LEU 146 HA 0.08 0.38 1.23 -0.75 4.35 5.28 1s1iH1 LEU 146 HB2 0.17 -0.04 0.20 -0.04 1.64 1.93 1s1iH1 LEU 146 HB3 0.11 -0.00 0.06 -0.04 1.64 1.77 1s1iH1 LEU 146 HG 0.08 -0.02 -0.15 -0.04 1.64 1.51 1s1iH1 LEU 146 HD13 0.08 0.04 -0.06 -0.04 0.93 0.95 1s1iH1 LEU 146 HD23 0.07 -0.08 -0.43 -0.04 0.89 0.40 1s1iH1 SER 147 H 0.07 0.46 0.41 -0.55 8.46 8.85 1s1iH1 SER 147 HA 0.11 0.38 1.15 -0.75 4.49 5.37 1s1iH1 SER 147 HB2 0.03 0.03 -0.01 -0.04 3.95 3.95 1s1iH1 SER 147 HB3 0.01 -0.04 -0.20 -0.04 3.93 3.66 1s1iH1 GLY 148 H 0.10 0.64 0.37 -0.55 8.43 8.99 1s1iH1 GLY 148 HA2 0.05 0.01 0.42 -0.51 4.01 3.98 1s1iH1 GLY 148 HA3 0.06 0.14 0.60 -0.51 4.01 4.30 1s1iH1 ASN 149 H 0.05 0.16 0.18 -0.55 8.53 8.37 1s1iH1 ASN 149 HA 0.07 0.04 0.41 -0.75 4.76 4.51 1s1iH1 ASN 149 HB2 0.04 -0.17 0.01 -0.04 2.88 2.72 1s1iH1 ASN 149 HB3 0.04 0.26 -0.07 -0.04 2.79 2.98 1s1iH1 ASN 149 HD21 0.02 -0.27 0.15 -0.04 7.03 6.90 1s1iH1 ASN 149 HD22 0.03 0.04 0.00 -0.04 7.74 7.77 1s1iH1 SER 150 H 0.04 0.02 -0.02 -0.55 8.46 7.95 1s1iH1 SER 150 HA 0.04 0.27 0.42 -0.75 4.49 4.46 1s1iH1 SER 150 HB2 0.01 0.06 -0.12 -0.04 3.95 3.87 1s1iH1 SER 150 HB3 0.02 0.08 -0.02 -0.04 3.93 3.97 1s1iH1 VAL 151 H 0.00 0.40 0.06 -0.55 8.24 8.14 1s1iH1 VAL 151 HA 0.02 0.02 0.92 -0.75 4.13 4.34 1s1iH1 VAL 151 HB -0.13 0.12 0.24 -0.04 2.12 2.32 1s1iH1 VAL 151 HG13 -0.15 -0.01 -0.07 -0.04 0.97 0.70 1s1iH1 VAL 151 HG23 -0.22 0.05 -0.02 -0.04 0.95 0.72 1s1iH1 GLU 152 H -0.01 -0.89 0.08 -0.55 8.60 7.24 1s1iH1 GLU 152 HA -0.04 0.11 0.37 -0.75 4.29 3.98 1s1iH1 GLU 152 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 1s1iH1 GLU 152 HB3 -0.02 0.39 0.01 -0.04 1.99 2.32 1s1iH1 GLU 152 HG2 0.00 -0.24 -0.60 -0.04 2.34 1.46 1s1iH1 GLU 152 HG3 -0.00 -0.01 -0.53 -0.04 2.34 1.76 1s1iH1 ASP 153 H 0.01 -0.50 0.10 -0.55 8.40 7.46 1s1iH1 ASP 153 HA -0.00 0.30 0.56 -0.75 4.63 4.74 1s1iH1 ASP 153 HB2 0.01 -0.11 0.05 -0.04 2.71 2.62 1s1iH1 ASP 153 HB3 0.01 0.10 -0.07 -0.04 2.70 2.69 1s1iH1 VAL 154 H 0.04 0.16 0.13 -0.55 8.24 8.02 1s1iH1 VAL 154 HA 0.07 0.10 0.31 -0.75 4.13 3.85 1s1iH1 VAL 154 HB 0.22 0.07 -0.13 -0.04 2.12 2.23 1s1iH1 VAL 154 HG13 0.09 0.07 -0.11 -0.04 0.97 0.99 1s1iH1 VAL 154 HG23 0.14 -0.05 -0.02 -0.04 0.95 0.98 1s1iH1 SER 155 H -0.03 -0.31 -0.24 -0.55 8.46 7.34 1s1iH1 SER 155 HA -0.31 0.21 0.50 -0.75 4.49 4.14 1s1iH1 SER 155 HB2 -0.16 0.10 -0.11 -0.04 3.95 3.74 1s1iH1 SER 155 HB3 -0.14 0.03 -0.09 -0.04 3.93 3.68 1s1iH1 GLN 156 H -0.05 0.02 -0.43 -0.55 8.47 7.47 1s1iH1 GLN 156 HA -0.05 0.19 0.34 -0.75 4.36 4.09 1s1iH1 GLN 156 HB2 -0.02 0.03 -0.03 -0.04 2.15 2.09 1s1iH1 GLN 156 HB3 -0.04 -0.03 -0.14 -0.04 2.02 1.77 1s1iH1 GLN 156 HG2 -0.02 0.01 -0.04 -0.04 2.40 2.31 1s1iH1 GLN 156 HG3 -0.03 -0.05 -0.12 -0.04 2.39 2.15 1s1iH1 GLN 156 HE21 -0.00 -0.06 -0.08 -0.04 6.97 6.79 1s1iH1 GLN 156 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1s1iH1 ASN 157 H -0.02 0.21 -1.06 -0.55 8.53 7.11 1s1iH1 ASN 157 HA 0.01 0.18 0.68 -0.75 4.76 4.89 1s1iH1 ASN 157 HB2 0.03 0.11 -0.02 -0.04 2.88 2.95 1s1iH1 ASN 157 HB3 0.04 -0.01 0.00 -0.04 2.79 2.78 1s1iH1 ASN 157 HD21 0.05 -0.03 -0.09 -0.04 7.03 6.92 1s1iH1 ASN 157 HD22 0.05 0.04 -0.59 -0.04 7.74 7.19 1s1iH1 ALA 158 H 0.01 0.32 -0.03 -0.55 8.40 8.15 1s1iH1 ALA 158 HA 0.02 0.03 0.66 -0.75 4.34 4.30 1s1iH1 ALA 158 HB3 0.06 -0.00 0.10 -0.04 1.41 1.52 1s1iH1 ALA 159 H -0.01 0.07 -0.28 -0.55 8.40 7.64 1s1iH1 ALA 159 HA -0.01 -0.07 0.40 -0.75 4.34 3.90 1s1iH1 ALA 159 HB3 -0.04 0.07 -0.01 -0.04 1.41 1.38 1s1iH1 ASP 160 H -0.00 0.04 0.16 -0.55 8.40 8.04 1s1iH1 ASP 160 HA 0.00 0.02 0.33 -0.75 4.63 4.22 1s1iH1 ASP 160 HB2 -0.01 -0.12 -0.20 -0.04 2.71 2.34 1s1iH1 ASP 160 HB3 -0.00 0.39 -0.20 -0.04 2.70 2.85 1s1iH1 LEU 161 H -0.01 -1.02 -0.18 -0.55 8.37 6.61 1s1iH1 LEU 161 HA 0.02 0.23 0.23 -0.75 4.35 4.08 1s1iH1 LEU 161 HB2 0.02 -0.10 0.01 -0.04 1.64 1.53 1s1iH1 LEU 161 HB3 0.05 -0.08 0.04 -0.04 1.64 1.61 1s1iH1 LEU 161 HG 0.03 0.46 0.03 -0.04 1.64 2.12 1s1iH1 LEU 161 HD13 0.06 -0.06 -0.09 -0.04 0.93 0.80 1s1iH1 LEU 161 HD23 0.05 -0.04 0.05 -0.04 0.89 0.91 1s1iH1 GLN 162 H -0.04 -0.64 0.17 -0.55 8.47 7.42 1s1iH1 GLN 162 HA -0.29 0.64 0.85 -0.75 4.36 4.81 1s1iH1 GLN 162 HB2 -0.02 -0.18 0.18 -0.04 2.15 2.09 1s1iH1 GLN 162 HB3 -0.26 0.11 0.13 -0.04 2.02 1.96 1s1iH1 GLN 162 HG2 -0.10 0.00 -0.11 -0.04 2.40 2.15 1s1iH1 GLN 162 HG3 -0.04 0.00 -0.14 -0.04 2.39 2.17 1s1iH1 GLN 162 HE21 -0.06 0.00 -0.15 -0.04 6.97 6.73 1s1iH1 GLN 162 HE22 0.02 0.12 -0.18 -0.04 7.69 7.60 1s1iH1 GLN 163 H -0.02 -0.26 0.25 -0.55 8.47 7.89 1s1iH1 GLN 163 HA 0.04 0.13 0.46 -0.75 4.36 4.23 1s1iH1 GLN 163 HB2 0.02 0.13 0.11 -0.04 2.15 2.36 1s1iH1 GLN 163 HB3 0.02 -0.03 0.18 -0.04 2.02 2.15 1s1iH1 GLN 163 HG2 0.00 0.06 0.08 -0.04 2.40 2.50 1s1iH1 GLN 163 HG3 -0.00 -0.21 0.06 -0.04 2.39 2.20 1s1iH1 GLN 163 HE21 -0.00 0.05 -0.14 -0.04 6.97 6.83 1s1iH1 GLN 163 HE22 0.00 0.10 -0.10 -0.04 7.69 7.65 1s1iH1 ILE 164 H -0.02 -0.10 -0.63 -0.55 8.25 6.95 1s1iH1 ILE 164 HA -0.01 0.19 0.56 -0.75 4.18 4.16 1s1iH1 ILE 164 HB 0.02 0.15 0.14 -0.04 1.89 2.16 1s1iH1 ILE 164 HG12 0.03 0.16 -0.07 -0.04 1.49 1.57 1s1iH1 ILE 164 HG13 0.01 -0.50 -0.38 -0.04 1.21 0.30 1s1iH1 ILE 164 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 1s1iH1 ILE 164 HD13 0.05 0.05 -0.23 -0.04 0.88 0.70 1s1iH1 CYS 165 H -0.01 -0.21 -0.92 -0.55 8.50 6.81 1s1iH1 CYS 165 HA 0.00 0.22 0.87 -0.75 4.58 4.92 1s1iH1 CYS 165 HB2 0.03 -0.13 0.06 -0.04 2.97 2.90 1s1iH1 CYS 165 HB3 -0.05 0.01 -0.10 -0.04 2.97 2.78 1s1iH1 ARG 166 H 0.03 -0.13 0.07 -0.55 8.46 7.88 1s1iH1 ARG 166 HA 0.17 -0.02 0.35 -0.75 4.34 4.09 1s1iH1 ARG 166 HB2 0.11 -0.04 0.13 -0.04 1.90 2.06 1s1iH1 ARG 166 HB3 0.04 0.21 0.26 -0.04 1.80 2.27 1s1iH1 ARG 166 HG2 0.05 0.03 -0.44 -0.04 1.67 1.27 1s1iH1 ARG 166 HG3 0.07 -0.03 -0.06 -0.04 1.67 1.61 1s1iH1 ARG 166 HD2 0.01 -0.03 -0.15 -0.04 3.22 3.01 1s1iH1 ARG 166 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.13 1s1iH1 VAL 167 H 0.13 0.19 0.17 -0.55 8.24 8.17 1s1iH1 VAL 167 HA -0.08 0.20 0.64 -0.75 4.13 4.14 1s1iH1 VAL 167 HB -0.22 -0.03 -0.09 -0.04 2.12 1.73 1s1iH1 VAL 167 HG13 -0.21 0.12 -0.20 -0.04 0.97 0.64 1s1iH1 VAL 167 HG23 -0.54 -0.05 -0.04 -0.04 0.95 0.28 1s1iH1 ARG 168 H -0.05 0.26 0.01 -0.55 8.46 8.13 1s1iH1 ARG 168 HA 0.01 0.15 0.94 -0.75 4.34 4.68 1s1iH1 ARG 168 HB2 -0.00 0.05 0.02 -0.04 1.90 1.93 1s1iH1 ARG 168 HB3 0.00 -0.00 0.01 -0.04 1.80 1.76 1s1iH1 ARG 168 HG2 -0.03 -0.01 0.24 -0.04 1.67 1.82 1s1iH1 ARG 168 HG3 -0.02 0.02 0.05 -0.04 1.67 1.68 1s1iH1 ARG 168 HD2 -0.02 0.02 0.01 -0.04 3.22 3.18 1s1iH1 ARG 168 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1s1iH1 ASN 169 H -0.01 0.17 -0.27 -0.55 8.53 7.88 1s1iH1 ASN 169 HA -0.03 0.17 0.55 -0.75 4.76 4.69 1s1iH1 ASN 169 HB2 -0.15 -0.10 -0.04 -0.04 2.88 2.56 1s1iH1 ASN 169 HB3 -0.07 0.02 0.11 -0.04 2.79 2.81 1s1iH1 ASN 169 HD21 -0.12 0.05 -0.09 -0.04 7.03 6.83 1s1iH1 ASN 169 HD22 -0.18 -0.06 -0.16 -0.04 7.74 7.30 1s1iH1 LYS 170 H -0.06 0.00 0.06 -0.55 8.42 7.86 1s1iH1 LYS 170 HA 0.02 0.09 0.29 -0.75 4.32 3.97 1s1iH1 LYS 170 HB2 0.08 0.03 0.07 -0.04 1.87 2.02 1s1iH1 LYS 170 HB3 0.02 0.01 0.14 -0.04 1.79 1.92 1s1iH1 LYS 170 HG2 0.25 -0.22 0.26 -0.04 1.46 1.70 1s1iH1 LYS 170 HG3 0.16 0.01 0.11 -0.04 1.46 1.70 1s1iH1 LYS 170 HD2 -0.22 0.05 0.05 -0.04 1.69 1.54 1s1iH1 LYS 170 HD3 -0.13 0.00 0.16 -0.04 1.68 1.67 1s1iH1 LYS 170 HE2 -2.09 0.05 0.00 -0.04 2.99 0.91 1s1iH1 LYS 170 HE3 -0.75 0.05 -0.06 -0.04 2.99 2.19 1s1iH1 ASP 171 H 0.24 0.13 0.01 -0.55 8.40 8.24 1s1iH1 ASP 171 HA 0.12 0.08 0.40 -0.75 4.63 4.48 1s1iH1 ASP 171 HB2 0.05 0.06 -0.00 -0.04 2.71 2.77 1s1iH1 ASP 171 HB3 0.06 0.36 0.25 -0.04 2.70 3.33 1s1iH1 ILE 172 H 0.08 0.22 0.16 -0.55 8.25 8.16 1s1iH1 ILE 172 HA -0.56 0.20 0.97 -0.75 4.18 4.03 1s1iH1 ILE 172 HB -0.01 -0.02 0.13 -0.04 1.89 1.95 1s1iH1 ILE 172 HG12 -0.18 -0.02 -0.01 -0.04 1.49 1.24 1s1iH1 ILE 172 HG13 -0.26 0.04 -0.20 -0.04 1.21 0.74 1s1iH1 ILE 172 HG23 -0.03 -0.00 0.14 -0.04 0.93 1.00 1s1iH1 ILE 172 HD13 -0.79 0.11 0.13 -0.04 0.88 0.29 1s1iH1 ARG 173 H -0.34 0.37 -0.06 -0.55 8.46 7.87 1s1iH1 ARG 173 HA -0.10 0.06 0.37 -0.75 4.34 3.93 1s1iH1 ARG 173 HB2 -0.04 0.29 0.13 -0.04 1.90 2.24 1s1iH1 ARG 173 HB3 -0.01 -0.21 -0.44 -0.04 1.80 1.10 1s1iH1 ARG 173 HG2 -0.01 -0.00 -0.32 -0.04 1.67 1.30 1s1iH1 ARG 173 HG3 -0.03 0.01 -0.05 -0.04 1.67 1.56 1s1iH1 ARG 173 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1s1iH1 ARG 173 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1s1iH1 LYS 174 H 0.02 0.18 -0.11 -0.55 8.42 7.96 1s1iH1 LYS 174 HA 0.03 0.11 0.52 -0.75 4.32 4.23 1s1iH1 LYS 174 HB2 0.19 -0.01 0.15 -0.04 1.87 2.16 1s1iH1 LYS 174 HB3 0.10 0.00 0.03 -0.04 1.79 1.88 1s1iH1 LYS 174 HG2 0.06 -0.01 -0.04 -0.04 1.46 1.43 1s1iH1 LYS 174 HG3 0.07 0.00 -0.01 -0.04 1.46 1.48 1s1iH1 LYS 174 HD2 0.03 0.04 -0.03 -0.04 1.69 1.69 1s1iH1 LYS 174 HD3 0.03 0.01 -0.07 -0.04 1.68 1.61 1s1iH1 LYS 174 HE2 0.05 -0.01 0.00 -0.04 2.99 2.99 1s1iH1 LYS 174 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1s1iH1 PHE 175 H 0.15 0.23 0.18 -0.55 8.34 8.35 1s1iH1 PHE 175 HA 0.01 0.22 0.88 -0.75 4.62 4.97 1s1iH1 PHE 175 HB2 -0.03 0.02 0.08 -0.04 3.15 3.19 1s1iH1 PHE 175 HB3 -0.00 -0.01 0.06 -0.04 3.06 3.06 1s1iH1 PHE 175 HD2 -0.02 -0.04 0.05 -0.04 7.28 7.23 1s1iH1 PHE 175 HE2 0.00 -0.03 -0.37 -0.04 7.38 6.94 1s1iH1 PHE 175 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 1s1iH1 LEU 176 H 0.00 0.19 0.00 -0.55 8.37 8.02 1s1iH1 LEU 176 HA -0.44 0.12 0.49 -0.75 4.35 3.76 1s1iH1 LEU 176 HB2 -0.06 0.10 0.16 -0.04 1.64 1.80 1s1iH1 LEU 176 HB3 -0.22 -0.01 0.06 -0.04 1.64 1.43 1s1iH1 LEU 176 HG -0.08 -0.01 -0.22 -0.04 1.64 1.29 1s1iH1 LEU 176 HD13 0.02 -0.01 0.10 -0.04 0.93 0.99 1s1iH1 LEU 176 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 1s1iH1 ASP 177 H 0.24 0.02 -0.15 -0.55 8.40 7.96 1s1iH1 ASP 177 HA 0.12 0.10 0.52 -0.75 4.63 4.61 1s1iH1 ASP 177 HB2 -0.02 0.02 0.05 -0.04 2.71 2.72 1s1iH1 ASP 177 HB3 -0.89 0.03 0.13 -0.04 2.70 1.92 1s1iH1 GLY 178 H -0.06 0.11 0.04 -0.55 8.43 7.97 1s1iH1 GLY 178 HA2 0.05 0.04 0.28 -0.51 4.01 3.88 1s1iH1 GLY 178 HA3 0.08 0.06 0.02 -0.51 4.01 3.66 1s1iH1 ILE 179 H -0.22 0.26 0.19 -0.55 8.25 7.92 1s1iH1 ILE 179 HA 0.05 0.22 0.98 -0.75 4.18 4.68 1s1iH1 ILE 179 HB -0.06 0.13 -0.13 -0.04 1.89 1.80 1s1iH1 ILE 179 HG12 -0.00 0.03 0.15 -0.04 1.49 1.62 1s1iH1 ILE 179 HG13 -0.13 -0.18 -0.15 -0.04 1.21 0.71 1s1iH1 ILE 179 HG23 0.45 -0.07 -0.14 -0.04 0.93 1.12 1s1iH1 ILE 179 HD13 0.11 -0.01 -0.14 -0.04 0.88 0.80 1s1iH1 TYR 180 H 0.07 0.57 0.16 -0.55 8.29 8.54 1s1iH1 TYR 180 HA 0.02 0.09 0.99 -0.75 4.56 4.92 1s1iH1 TYR 180 HB2 0.01 0.03 -0.05 -0.04 3.06 3.01 1s1iH1 TYR 180 HB3 0.01 0.00 -0.16 -0.04 2.98 2.80 1s1iH1 TYR 180 HD2 0.03 0.03 -0.16 -0.04 7.15 7.00 1s1iH1 TYR 180 HE2 0.03 0.06 -0.18 -0.04 6.85 6.72 1s1iH1 VAL 181 H 0.12 0.15 -0.04 -0.55 8.24 7.93 1s1iH1 VAL 181 HA 0.07 0.09 0.84 -0.75 4.13 4.37 1s1iH1 VAL 181 HB 0.07 -0.04 -0.18 -0.04 2.12 1.92 1s1iH1 VAL 181 HG13 0.05 0.02 0.01 -0.04 0.97 1.01 1s1iH1 VAL 181 HG23 0.20 0.07 -0.35 -0.04 0.95 0.83 1s1iH1 SER 182 H 0.09 0.17 0.10 -0.55 8.46 8.27 1s1iH1 SER 182 HA 0.07 0.11 0.49 -0.75 4.49 4.40 1s1iH1 SER 182 HB2 0.07 -0.02 0.10 -0.04 3.95 4.06 1s1iH1 SER 182 HB3 0.04 -0.01 0.05 -0.04 3.93 3.97 1s1iH1 HIS 183 H 0.18 0.27 0.11 -0.55 8.41 8.41 1s1iH1 HIS 183 HA 0.04 0.02 0.42 -0.75 4.63 4.36 1s1iH1 HIS 183 HB2 0.01 0.02 0.23 -0.04 3.26 3.49 1s1iH1 HIS 183 HB3 0.03 -0.20 0.17 -0.04 3.20 3.15 1s1iH1 HIS 183 HD2 -0.07 0.30 0.00 -0.04 6.97 7.17 1s1iH1 HIS 183 HE1 -0.02 -0.01 0.03 -0.04 7.75 7.70 1s1iH1 LYS 184 H -0.47 0.05 0.13 -0.55 8.42 7.57 1s1iH1 LYS 184 HA 0.44 0.26 0.79 -0.75 4.32 5.06 1s1iH1 LYS 184 HB2 0.17 0.01 0.09 -0.04 1.87 2.09 1s1iH1 LYS 184 HB3 0.09 0.08 -0.02 -0.04 1.79 1.90 1s1iH1 LYS 184 HG2 -0.03 0.01 0.05 -0.04 1.46 1.45 1s1iH1 LYS 184 HG3 -0.17 -0.01 0.10 -0.04 1.46 1.34 1s1iH1 LYS 184 HD2 -0.21 -0.03 0.12 -0.04 1.69 1.53 1s1iH1 LYS 184 HD3 -0.01 0.03 0.07 -0.04 1.68 1.72 1s1iH1 LYS 184 HE2 -0.07 0.01 0.04 -0.04 2.99 2.92 1s1iH1 LYS 184 HE3 -0.24 -0.02 0.06 -0.04 2.99 2.75