============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 3 1.000 46.346 38.829 -6.162 -99.200 -91.000 TYR 21 0.840 45.314 35.017 -9.498 -99.200 -91.000 TYR 22 0.840 46.382 27.190 -5.718 -99.200 -91.000 HIS 30 0.900 48.062 16.844 -4.577 -99.200 -91.000 TYR 34 0.840 39.899 27.667 3.699 -99.200 -91.000 TRP 35 1.040 33.393 32.333 -0.453 -99.200 -91.000 TRP6 35 1.020 34.752 34.270 -0.574 -99.200 -91.000 TYR 48 0.840 30.534 21.395 3.229 -99.200 -91.000 TYR 53 0.840 28.191 31.171 -0.826 -99.200 -91.000 PHE 62 1.000 39.712 27.680 -14.173 -99.200 -91.000 PHE 68 1.000 40.451 29.299 -4.170 -99.200 -91.000 TYR 83 0.840 31.722 36.433 2.610 -99.200 -91.000 PHE 96 1.000 43.943 38.645 0.054 -99.200 -91.000 HIS 105 0.900 17.871 46.414 -4.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xedC1 PRO 3 HA 0.09 -0.06 0.20 -0.51 4.44 4.15 1xedC1 PRO 3 HB2 0.10 0.02 -0.03 -0.04 2.28 2.33 1xedC1 PRO 3 HB3 0.08 -0.05 0.05 -0.04 2.02 2.06 1xedC1 PRO 3 HG2 0.07 0.01 0.05 -0.04 2.03 2.11 1xedC1 PRO 3 HG3 0.06 -0.03 0.05 -0.04 2.03 2.07 1xedC1 PRO 3 HD2 0.11 0.03 0.10 -0.04 3.68 3.87 1xedC1 PRO 3 HD3 0.08 -0.01 0.05 -0.04 3.65 3.72 1xedC1 ILE 4 H 0.15 0.21 0.07 -0.55 8.25 8.13 1xedC1 ILE 4 HA 0.16 0.40 1.00 -0.75 4.18 4.99 1xedC1 ILE 4 HB 0.22 0.04 -0.06 -0.04 1.89 2.04 1xedC1 ILE 4 HG12 0.13 0.03 -0.21 -0.04 1.49 1.40 1xedC1 ILE 4 HG13 0.13 -0.10 -0.05 -0.04 1.21 1.15 1xedC1 ILE 4 HG23 0.17 -0.00 -0.15 -0.04 0.93 0.91 1xedC1 ILE 4 HD13 0.11 0.04 -0.22 -0.04 0.88 0.77 1xedC1 PHE 5 H 0.11 0.50 0.23 -0.55 8.34 8.62 1xedC1 PHE 5 HA -0.76 0.15 0.95 -0.75 4.62 4.21 1xedC1 PHE 5 HB2 -0.19 0.00 0.01 -0.04 3.15 2.93 1xedC1 PHE 5 HB3 -0.13 0.03 0.02 -0.04 3.06 2.93 1xedC1 PHE 5 HD2 -0.32 -0.01 0.05 -0.04 7.28 6.96 1xedC1 PHE 5 HE2 -0.57 -0.00 -0.03 -0.04 7.38 6.74 1xedC1 PHE 5 HZ -0.22 -0.04 -0.06 -0.04 7.32 6.96 1xedC1 GLY 6 H -1.31 0.26 0.19 -0.55 8.43 7.03 1xedC1 GLY 6 HA2 -1.05 0.19 0.56 -0.51 4.01 3.20 1xedC1 GLY 6 HA3 -0.54 0.06 0.33 -0.51 4.01 3.35 1xedC1 PRO 7 HA 0.12 0.04 0.66 -0.51 4.44 4.75 1xedC1 PRO 7 HB2 0.09 0.02 -0.04 -0.04 2.28 2.30 1xedC1 PRO 7 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 1xedC1 PRO 7 HG2 -0.03 -0.02 0.08 -0.04 2.03 2.02 1xedC1 PRO 7 HG3 -0.08 0.03 0.14 -0.04 2.03 2.09 1xedC1 PRO 7 HD2 0.08 0.08 0.04 -0.04 3.68 3.85 1xedC1 PRO 7 HD3 -0.20 0.34 0.19 -0.04 3.65 3.94 1xedC1 GLU 8 H 0.28 0.16 0.26 -0.55 8.60 8.75 1xedC1 GLU 8 HA 0.20 0.24 0.47 -0.75 4.29 4.44 1xedC1 GLU 8 HB2 0.26 -0.00 0.23 -0.04 2.09 2.54 1xedC1 GLU 8 HB3 0.12 -0.02 0.07 -0.04 1.99 2.12 1xedC1 GLU 8 HG2 0.04 -0.04 0.07 -0.04 2.34 2.36 1xedC1 GLU 8 HG3 -0.06 0.14 0.19 -0.04 2.34 2.56 1xedC1 GLU 9 H 0.12 0.12 -0.13 -0.55 8.60 8.17 1xedC1 GLU 9 HA 0.10 0.26 0.91 -0.75 4.29 4.80 1xedC1 GLU 9 HB2 0.07 -0.05 0.01 -0.04 2.09 2.07 1xedC1 GLU 9 HB3 0.06 0.03 0.03 -0.04 1.99 2.08 1xedC1 GLU 9 HG2 0.06 0.17 -0.21 -0.04 2.34 2.32 1xedC1 GLU 9 HG3 0.07 -0.16 -0.40 -0.04 2.34 1.81 1xedC1 VAL 10 H 0.09 0.82 0.36 -0.55 8.24 8.96 1xedC1 VAL 10 HA 0.05 0.12 0.92 -0.75 4.13 4.47 1xedC1 VAL 10 HB 0.08 -0.04 0.04 -0.04 2.12 2.16 1xedC1 VAL 10 HG13 0.01 0.00 -0.14 -0.04 0.97 0.80 1xedC1 VAL 10 HG23 0.07 0.01 -0.23 -0.04 0.95 0.76 1xedC1 ASN 11 H 0.04 0.22 0.19 -0.55 8.53 8.43 1xedC1 ASN 11 HA 0.05 0.28 1.11 -0.75 4.76 5.45 1xedC1 ASN 11 HB2 0.03 -0.02 0.04 -0.04 2.88 2.90 1xedC1 ASN 11 HB3 0.04 0.03 0.07 -0.04 2.79 2.89 1xedC1 ASN 11 HD21 0.04 0.01 -0.08 -0.04 7.03 6.96 1xedC1 ASN 11 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 1xedC1 SER 12 H 0.04 0.65 0.42 -0.55 8.46 9.03 1xedC1 SER 12 HA 0.02 0.15 0.63 -0.75 4.49 4.54 1xedC1 SER 12 HB2 0.02 0.05 -0.34 -0.04 3.95 3.63 1xedC1 SER 12 HB3 0.03 -0.03 -0.18 -0.04 3.93 3.70 1xedC1 VAL 13 H 0.02 0.22 0.12 -0.55 8.24 8.05 1xedC1 VAL 13 HA 0.05 0.18 0.94 -0.75 4.13 4.55 1xedC1 VAL 13 HB 0.03 -0.02 0.01 -0.04 2.12 2.10 1xedC1 VAL 13 HG13 0.08 0.06 -0.16 -0.04 0.97 0.91 1xedC1 VAL 13 HG23 0.03 0.00 -0.16 -0.04 0.95 0.78 1xedC1 GLU 14 H 0.09 0.76 0.17 -0.55 8.60 9.07 1xedC1 GLU 14 HA -0.00 0.01 0.11 -0.75 4.29 3.66 1xedC1 GLU 14 HB2 0.09 0.09 0.06 -0.04 2.09 2.28 1xedC1 GLU 14 HB3 -0.06 -0.18 0.18 -0.04 1.99 1.89 1xedC1 GLU 14 HG2 -0.28 0.07 -0.05 -0.04 2.34 2.05 1xedC1 GLU 14 HG3 -0.06 0.12 0.16 -0.04 2.34 2.52 1xedC1 GLY 15 H -0.05 0.67 0.22 -0.55 8.43 8.73 1xedC1 GLY 15 HA2 -0.06 0.01 0.38 -0.51 4.01 3.83 1xedC1 GLY 15 HA3 -0.06 0.13 0.80 -0.51 4.01 4.37 1xedC1 ASN 16 H -0.01 0.43 -0.08 -0.55 8.53 8.33 1xedC1 ASN 16 HA -0.02 0.16 0.76 -0.75 4.76 4.91 1xedC1 ASN 16 HB2 -0.00 0.04 0.11 -0.04 2.88 2.98 1xedC1 ASN 16 HB3 -0.01 0.04 0.20 -0.04 2.79 2.98 1xedC1 ASN 16 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 1xedC1 ASN 16 HD22 0.01 -0.10 0.07 -0.04 7.74 7.68 1xedC1 SER 17 H -0.02 0.21 0.25 -0.55 8.46 8.36 1xedC1 SER 17 HA -0.05 0.31 1.04 -0.75 4.49 5.03 1xedC1 SER 17 HB2 -0.04 -0.02 0.07 -0.04 3.95 3.91 1xedC1 SER 17 HB3 -0.06 0.06 0.00 -0.04 3.93 3.89 1xedC1 VAL 18 H -0.07 0.69 0.35 -0.55 8.24 8.65 1xedC1 VAL 18 HA -0.05 0.14 0.80 -0.75 4.13 4.27 1xedC1 VAL 18 HB -0.03 -0.04 -0.24 -0.04 2.12 1.77 1xedC1 VAL 18 HG13 -0.07 0.02 -0.19 -0.04 0.97 0.69 1xedC1 VAL 18 HG23 -0.04 0.03 -0.01 -0.04 0.95 0.89 1xedC1 SER 19 H -0.07 0.24 0.18 -0.55 8.46 8.26 1xedC1 SER 19 HA -0.16 0.33 1.03 -0.75 4.49 4.93 1xedC1 SER 19 HB2 -0.07 -0.02 0.05 -0.04 3.95 3.88 1xedC1 SER 19 HB3 -0.10 0.01 -0.09 -0.04 3.93 3.70 1xedC1 ILE 20 H -0.29 0.64 0.28 -0.55 8.25 8.33 1xedC1 ILE 20 HA -0.17 0.14 0.94 -0.75 4.18 4.34 1xedC1 ILE 20 HB -0.63 -0.04 0.10 -0.04 1.89 1.29 1xedC1 ILE 20 HG12 -0.13 0.06 -0.25 -0.04 1.49 1.13 1xedC1 ILE 20 HG13 -0.28 -0.06 -0.38 -0.04 1.21 0.45 1xedC1 ILE 20 HG23 -0.13 0.02 -0.11 -0.04 0.93 0.67 1xedC1 ILE 20 HD13 -0.24 0.00 -0.17 -0.04 0.88 0.43 1xedC1 THR 21 H -0.17 0.20 0.15 -0.55 8.28 7.91 1xedC1 THR 21 HA -0.36 0.30 1.19 -0.75 4.39 4.76 1xedC1 THR 21 HB -0.07 -0.01 0.08 -0.04 4.32 4.27 1xedC1 THR 21 HG23 -0.40 0.02 -0.18 -0.04 1.22 0.61 1xedC1 CYS 22 H -0.70 0.56 0.37 -0.55 8.50 8.18 1xedC1 CYS 22 HA -0.37 0.27 1.14 -0.75 4.58 4.87 1xedC1 CYS 22 HB2 -1.23 -0.04 0.07 -0.04 2.97 1.73 1xedC1 CYS 22 HB3 -0.27 0.08 -0.08 -0.04 2.97 2.65 1xedC1 TYR 23 H -0.05 0.82 0.41 -0.55 8.29 8.91 1xedC1 TYR 23 HA -0.13 0.35 1.19 -0.75 4.56 5.22 1xedC1 TYR 23 HB2 0.16 -0.11 0.12 -0.04 3.06 3.19 1xedC1 TYR 23 HB3 0.02 0.08 0.09 -0.04 2.98 3.13 1xedC1 TYR 23 HD2 -0.28 0.09 -0.08 -0.04 7.15 6.85 1xedC1 TYR 23 HE2 -0.10 -0.01 -0.11 -0.04 6.85 6.58 1xedC1 TYR 24 H -0.23 0.89 0.44 -0.55 8.29 8.84 1xedC1 TYR 24 HA 0.11 0.33 0.81 -0.75 4.56 5.05 1xedC1 TYR 24 HB2 0.07 -0.02 0.04 -0.04 3.06 3.11 1xedC1 TYR 24 HB3 0.13 -0.02 -0.24 -0.04 2.98 2.81 1xedC1 TYR 24 HD2 0.17 0.09 -0.49 -0.04 7.15 6.87 1xedC1 TYR 24 HE2 0.09 -0.05 -0.35 -0.04 6.85 6.50 1xedC1 PRO 25 HA 0.09 0.15 0.54 -0.51 4.44 4.71 1xedC1 PRO 25 HB2 0.12 -0.12 0.20 -0.04 2.28 2.44 1xedC1 PRO 25 HB3 0.08 0.02 0.11 -0.04 2.02 2.19 1xedC1 PRO 25 HG2 0.10 -0.02 0.11 -0.04 2.03 2.17 1xedC1 PRO 25 HG3 0.10 0.08 0.10 -0.04 2.03 2.27 1xedC1 PRO 25 HD2 0.21 0.00 0.19 -0.04 3.68 4.04 1xedC1 PRO 25 HD3 0.20 0.53 0.27 -0.04 3.65 4.60 1xedC1 PRO 26 HA 0.21 0.10 0.39 -0.51 4.44 4.62 1xedC1 PRO 26 HB2 0.03 -0.00 0.14 -0.04 2.28 2.41 1xedC1 PRO 26 HB3 -0.05 0.08 -0.01 -0.04 2.02 1.99 1xedC1 PRO 26 HG2 0.03 -0.06 -0.04 -0.04 2.03 1.92 1xedC1 PRO 26 HG3 0.00 0.06 0.01 -0.04 2.03 2.07 1xedC1 PRO 26 HD2 0.04 -0.02 0.19 -0.04 3.68 3.85 1xedC1 PRO 26 HD3 -0.01 0.35 0.30 -0.04 3.65 4.24 1xedC1 THR 27 H 0.13 0.58 -0.47 -0.55 8.28 7.97 1xedC1 THR 27 HA 0.05 0.10 0.42 -0.75 4.39 4.21 1xedC1 THR 27 HB 0.03 -0.05 0.12 -0.04 4.32 4.38 1xedC1 THR 27 HG23 0.06 0.05 -0.03 -0.04 1.22 1.27 1xedC1 SER 28 H 0.04 0.13 0.14 -0.55 8.46 8.22 1xedC1 SER 28 HA 0.07 0.14 0.32 -0.75 4.49 4.27 1xedC1 SER 28 HB2 0.05 0.04 0.13 -0.04 3.95 4.14 1xedC1 SER 28 HB3 0.05 -0.08 0.13 -0.04 3.93 3.99 1xedC1 VAL 29 H -0.03 0.05 -0.12 -0.55 8.24 7.59 1xedC1 VAL 29 HA -0.49 0.12 0.36 -0.75 4.13 3.37 1xedC1 VAL 29 HB -0.13 0.05 -0.06 -0.04 2.12 1.93 1xedC1 VAL 29 HG13 0.00 0.00 0.01 -0.04 0.97 0.95 1xedC1 VAL 29 HG23 -0.04 -0.02 0.01 -0.04 0.95 0.86 1xedC1 ASN 30 H -0.08 0.05 -0.23 -0.55 8.53 7.72 1xedC1 ASN 30 HA -0.22 0.00 0.33 -0.75 4.76 4.11 1xedC1 ASN 30 HB2 0.09 0.13 0.13 -0.04 2.88 3.19 1xedC1 ASN 30 HB3 -0.26 0.04 -0.05 -0.04 2.79 2.47 1xedC1 ASN 30 HD21 0.05 -0.06 0.07 -0.04 7.03 7.05 1xedC1 ASN 30 HD22 0.13 0.38 0.21 -0.04 7.74 8.42 1xedC1 ARG 31 H -0.02 0.41 -0.41 -0.55 8.46 7.89 1xedC1 ARG 31 HA 0.16 0.01 0.34 -0.75 4.34 4.10 1xedC1 ARG 31 HB2 0.10 0.17 -0.00 -0.04 1.90 2.12 1xedC1 ARG 31 HB3 0.12 -0.11 0.01 -0.04 1.80 1.78 1xedC1 ARG 31 HG2 0.19 -0.03 -0.08 -0.04 1.67 1.71 1xedC1 ARG 31 HG3 0.14 0.29 -0.20 -0.04 1.67 1.85 1xedC1 ARG 31 HD2 0.09 -0.05 -0.14 -0.04 3.22 3.07 1xedC1 ARG 31 HD3 0.09 -0.15 -0.17 -0.04 3.22 2.95 1xedC1 HIS 32 H -0.36 0.44 -0.51 -0.55 8.41 7.44 1xedC1 HIS 32 HA -0.01 0.17 0.77 -0.75 4.63 4.81 1xedC1 HIS 32 HB2 -0.00 -0.07 0.18 -0.04 3.26 3.32 1xedC1 HIS 32 HB3 0.01 -0.00 -0.08 -0.04 3.20 3.09 1xedC1 HIS 32 HD2 -0.01 -0.07 -0.03 -0.04 6.97 6.81 1xedC1 HIS 32 HE1 0.01 -0.11 -0.17 -0.04 7.75 7.43 1xedC1 THR 33 H -0.18 0.52 -0.12 -0.55 8.28 7.95 1xedC1 THR 33 HA -0.05 0.04 0.79 -0.75 4.39 4.42 1xedC1 THR 33 HB -0.22 0.11 0.12 -0.04 4.32 4.28 1xedC1 THR 33 HG23 -0.08 -0.04 -0.04 -0.04 1.22 1.02 1xedC1 ARG 34 H -0.03 0.08 0.13 -0.55 8.46 8.08 1xedC1 ARG 34 HA -0.05 -0.02 0.31 -0.75 4.34 3.82 1xedC1 ARG 34 HB2 -0.00 0.01 0.12 -0.04 1.90 1.98 1xedC1 ARG 34 HB3 0.01 -0.07 0.17 -0.04 1.80 1.87 1xedC1 ARG 34 HG2 0.12 0.07 -0.38 -0.04 1.67 1.44 1xedC1 ARG 34 HG3 0.03 -0.15 -0.01 -0.04 1.67 1.51 1xedC1 ARG 34 HD2 -0.01 -0.07 -0.04 -0.04 3.22 3.06 1xedC1 ARG 34 HD3 0.02 0.06 -0.10 -0.04 3.22 3.15 1xedC1 LYS 35 H -0.12 -0.03 0.25 -0.55 8.42 7.96 1xedC1 LYS 35 HA -0.47 0.42 1.04 -0.75 4.32 4.55 1xedC1 LYS 35 HB2 -0.47 -0.16 0.06 -0.04 1.87 1.27 1xedC1 LYS 35 HB3 -1.53 0.08 0.04 -0.04 1.79 0.34 1xedC1 LYS 35 HG2 -0.25 -0.07 -0.03 -0.04 1.46 1.08 1xedC1 LYS 35 HG3 -0.30 -0.05 -0.04 -0.04 1.46 1.02 1xedC1 LYS 35 HD2 -0.57 -0.04 -0.12 -0.04 1.69 0.93 1xedC1 LYS 35 HD3 -0.46 0.17 -0.18 -0.04 1.68 1.17 1xedC1 LYS 35 HE2 0.03 -0.13 -0.12 -0.04 2.99 2.72 1xedC1 LYS 35 HE3 -0.54 0.04 -0.11 -0.04 2.99 2.34 1xedC1 TYR 36 H -0.40 0.64 0.28 -0.55 8.29 8.26 1xedC1 TYR 36 HA 0.09 0.21 1.02 -0.75 4.56 5.13 1xedC1 TYR 36 HB2 0.08 -0.06 -0.05 -0.04 3.06 2.99 1xedC1 TYR 36 HB3 0.01 -0.02 -0.30 -0.04 2.98 2.63 1xedC1 TYR 36 HD2 0.04 0.07 -0.59 -0.04 7.15 6.62 1xedC1 TYR 36 HE2 0.02 0.10 -0.75 -0.04 6.85 6.18 1xedC1 TRP 37 H 0.47 0.42 0.27 -0.55 7.97 8.58 1xedC1 TRP 37 HA 0.24 0.35 0.94 -0.75 4.62 5.40 1xedC1 TRP 37 HB2 0.22 0.02 -0.08 -0.04 3.23 3.35 1xedC1 TRP 37 HB3 0.15 -0.04 0.18 -0.04 3.23 3.48 1xedC1 TRP 37 HD1 0.00 -0.10 -0.12 -0.04 7.22 6.96 1xedC1 TRP 37 HE1 0.10 0.02 -0.16 -0.04 10.20 10.11 1xedC1 TRP 37 HE3 0.14 0.06 -0.10 -0.04 7.59 7.65 1xedC1 TRP 37 HZ2 -0.68 0.01 -0.16 -0.04 7.44 6.57 1xedC1 TRP 37 HZ3 0.07 0.00 -0.24 -0.04 7.13 6.92 1xedC1 TRP 37 HH2 -0.09 0.01 -0.18 -0.04 7.19 6.88 1xedC1 CYS 38 H -0.09 0.64 0.26 -0.55 8.50 8.76 1xedC1 CYS 38 HA -0.18 0.15 0.99 -0.75 4.58 4.78 1xedC1 CYS 38 HB2 -0.12 0.04 -0.71 -0.04 2.97 2.13 1xedC1 CYS 38 HB3 -0.04 -0.13 -0.49 -0.04 2.97 2.26 1xedC1 ARG 39 H -0.22 0.52 0.22 -0.55 8.46 8.42 1xedC1 ARG 39 HA -0.63 0.22 1.08 -0.75 4.34 4.27 1xedC1 ARG 39 HB2 -0.49 -0.04 -0.02 -0.04 1.90 1.31 1xedC1 ARG 39 HB3 -0.27 -0.07 0.15 -0.04 1.80 1.57 1xedC1 ARG 39 HG2 -0.33 0.12 -0.11 -0.04 1.67 1.31 1xedC1 ARG 39 HG3 -0.78 0.20 0.14 -0.04 1.67 1.18 1xedC1 ARG 39 HD2 -0.67 -0.01 -0.08 -0.04 3.22 2.41 1xedC1 ARG 39 HD3 -0.21 -0.08 -0.03 -0.04 3.22 2.87 1xedC1 GLN 40 H -0.35 0.72 0.16 -0.55 8.47 8.45 1xedC1 GLN 40 HA -0.14 0.15 -0.48 -0.75 4.36 3.14 1xedC1 GLN 40 HB2 -0.15 -0.01 0.10 -0.04 2.15 2.04 1xedC1 GLN 40 HB3 -0.10 0.01 0.09 -0.04 2.02 1.98 1xedC1 GLN 40 HG2 -0.10 0.01 -0.27 -0.04 2.40 1.99 1xedC1 GLN 40 HG3 -0.17 0.03 -0.39 -0.04 2.39 1.82 1xedC1 GLN 40 HE21 -0.06 -0.01 -0.06 -0.04 6.97 6.81 1xedC1 GLN 40 HE22 -0.06 0.01 -0.05 -0.04 7.69 7.54 1xedC1 CYS 46 HA -0.12 0.21 0.13 -0.75 4.58 4.04 1xedC1 CYS 46 HB2 -0.07 -0.01 -0.18 -0.04 2.97 2.68 1xedC1 CYS 46 HB3 -0.09 -0.11 -0.19 -0.04 2.97 2.54 1xedC1 ILE 47 H -0.13 0.60 0.34 -0.55 8.25 8.51 1xedC1 ILE 47 HA -0.09 0.11 0.83 -0.75 4.18 4.27 1xedC1 ILE 47 HB -0.09 -0.02 0.16 -0.04 1.89 1.90 1xedC1 ILE 47 HG12 -0.06 -0.02 0.03 -0.04 1.49 1.40 1xedC1 ILE 47 HG13 -0.07 0.02 -0.06 -0.04 1.21 1.06 1xedC1 ILE 47 HG23 -0.03 0.03 -0.05 -0.04 0.93 0.83 1xedC1 ILE 47 HD13 -0.10 0.00 0.17 -0.04 0.88 0.92 1xedC1 THR 48 H -0.08 0.12 0.15 -0.55 8.28 7.93 1xedC1 THR 48 HA -0.02 0.08 0.38 -0.75 4.39 4.08 1xedC1 THR 48 HB -0.01 -0.02 0.07 -0.04 4.32 4.32 1xedC1 THR 48 HG23 0.19 -0.00 -0.30 -0.04 1.22 1.06 1xedC1 LEU 49 H 0.04 0.70 0.52 -0.55 8.37 9.08 1xedC1 LEU 49 HA -0.09 0.05 0.83 -0.75 4.35 4.39 1xedC1 LEU 49 HB2 -0.09 0.17 0.12 -0.04 1.64 1.79 1xedC1 LEU 49 HB3 -0.96 -0.04 -0.03 -0.04 1.64 0.56 1xedC1 LEU 49 HG -0.21 0.07 -0.03 -0.04 1.64 1.43 1xedC1 LEU 49 HD13 -0.25 0.01 -0.19 -0.04 0.93 0.46 1xedC1 LEU 49 HD23 -0.30 -0.01 -0.04 -0.04 0.89 0.50 1xedC1 ILE 50 H 0.23 0.35 0.30 -0.55 8.25 8.58 1xedC1 ILE 50 HA 0.15 0.10 0.58 -0.75 4.18 4.26 1xedC1 ILE 50 HB 0.30 0.06 -0.12 -0.04 1.89 2.09 1xedC1 ILE 50 HG12 0.14 -0.05 -0.24 -0.04 1.49 1.30 1xedC1 ILE 50 HG13 0.11 0.31 0.25 -0.04 1.21 1.83 1xedC1 ILE 50 HG23 0.37 -0.01 -0.14 -0.04 0.93 1.11 1xedC1 ILE 50 HD13 0.10 -0.01 -0.18 -0.04 0.88 0.75 1xedC1 SER 51 H 0.19 1.01 0.35 -0.55 8.46 9.47 1xedC1 SER 51 HA 0.16 0.32 1.04 -0.75 4.49 5.24 1xedC1 SER 51 HB2 0.18 -0.01 -0.11 -0.04 3.95 3.97 1xedC1 SER 51 HB3 0.22 -0.12 0.07 -0.04 3.93 4.06 1xedC1 SER 52 H 0.00 0.56 0.35 -0.55 8.46 8.83 1xedC1 SER 52 HA 0.00 0.18 0.57 -0.75 4.49 4.49 1xedC1 SER 52 HB2 -0.06 0.06 0.14 -0.04 3.95 4.05 1xedC1 SER 52 HB3 -0.13 0.04 0.10 -0.04 3.93 3.90 1xedC1 GLU 53 H 0.05 0.04 -0.15 -0.55 8.60 8.00 1xedC1 GLU 53 HA 0.02 0.23 0.72 -0.75 4.29 4.51 1xedC1 GLU 53 HB2 0.04 0.03 0.03 -0.04 2.09 2.14 1xedC1 GLU 53 HB3 0.02 0.07 0.11 -0.04 1.99 2.14 1xedC1 GLU 53 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 1xedC1 GLU 53 HG3 0.02 -0.10 0.05 -0.04 2.34 2.27 1xedC1 GLY 54 H 0.06 0.15 -0.30 -0.55 8.43 7.80 1xedC1 GLY 54 HA2 0.03 0.06 0.24 -0.51 4.01 3.83 1xedC1 GLY 54 HA3 0.04 0.21 0.84 -0.51 4.01 4.59 1xedC1 TYR 55 H 0.17 -0.10 -0.03 -0.55 8.29 7.79 1xedC1 TYR 55 HA 0.02 0.18 0.62 -0.75 4.56 4.63 1xedC1 TYR 55 HB2 0.01 0.02 -0.02 -0.04 3.06 3.04 1xedC1 TYR 55 HB3 0.03 -0.12 0.04 -0.04 2.98 2.88 1xedC1 TYR 55 HD2 0.02 -0.04 -0.23 -0.04 7.15 6.86 1xedC1 TYR 55 HE2 0.00 0.05 -0.15 -0.04 6.85 6.71 1xedC1 VAL 56 H -0.68 0.32 0.14 -0.55 8.24 7.47 1xedC1 VAL 56 HA -0.09 0.10 0.81 -0.75 4.13 4.20 1xedC1 VAL 56 HB -0.02 0.04 -0.08 -0.04 2.12 2.02 1xedC1 VAL 56 HG13 -0.10 0.00 0.06 -0.04 0.97 0.89 1xedC1 VAL 56 HG23 0.06 0.06 -0.12 -0.04 0.95 0.91 1xedC1 SER 57 H -0.10 0.72 0.18 -0.55 8.46 8.71 1xedC1 SER 57 HA -0.21 0.08 0.52 -0.75 4.49 4.13 1xedC1 SER 57 HB2 0.04 0.01 0.21 -0.04 3.95 4.17 1xedC1 SER 57 HB3 0.04 0.20 0.24 -0.04 3.93 4.37 1xedC1 SER 58 H -0.01 0.16 0.21 -0.55 8.46 8.28 1xedC1 SER 58 HA -0.01 0.12 0.45 -0.75 4.49 4.30 1xedC1 SER 58 HB2 0.01 0.06 0.11 -0.04 3.95 4.09 1xedC1 SER 58 HB3 0.00 0.02 0.16 -0.04 3.93 4.07 1xedC1 LYS 59 H 0.05 -0.02 -0.34 -0.55 8.42 7.55 1xedC1 LYS 59 HA 0.09 0.14 0.51 -0.75 4.32 4.31 1xedC1 TYR 60 H 0.20 0.14 -0.16 -0.55 8.29 7.92 1xedC1 TYR 60 HA 0.05 0.21 0.74 -0.75 4.56 4.80 1xedC1 TYR 60 HB2 0.07 0.10 0.09 -0.04 3.06 3.28 1xedC1 TYR 60 HB3 0.05 -0.01 -0.08 -0.04 2.98 2.90 1xedC1 TYR 60 HD2 0.13 0.00 -0.35 -0.04 7.15 6.89 1xedC1 TYR 60 HE2 0.24 0.01 -0.15 -0.04 6.85 6.90 1xedC1 ALA 61 H 0.08 0.29 -0.18 -0.55 8.40 8.04 1xedC1 ALA 61 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 1xedC1 ALA 61 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 1xedC1 GLY 62 H -0.01 0.15 0.23 -0.55 8.43 8.25 1xedC1 GLY 62 HA2 -0.02 -0.03 0.39 -0.51 4.01 3.83 1xedC1 GLY 62 HA3 -0.02 0.14 0.56 -0.51 4.01 4.19 1xedC1 ARG 63 H -0.05 0.50 -0.44 -0.55 8.46 7.91 1xedC1 ARG 63 HA -0.08 0.15 0.95 -0.75 4.34 4.61 1xedC1 ARG 63 HB2 -0.11 0.11 0.12 -0.04 1.90 1.97 1xedC1 ARG 63 HB3 -0.06 -0.02 -0.09 -0.04 1.80 1.59 1xedC1 ARG 63 HG2 -0.05 0.03 -0.01 -0.04 1.67 1.60 1xedC1 ARG 63 HG3 -0.07 0.08 -0.13 -0.04 1.67 1.51 1xedC1 ARG 63 HD2 -0.61 -0.06 -0.07 -0.04 3.22 2.43 1xedC1 ARG 63 HD3 -0.50 -0.01 -0.67 -0.04 3.22 2.00 1xedC1 ALA 64 H -0.10 0.27 0.12 -0.55 8.40 8.15 1xedC1 ALA 64 HA -0.16 0.09 0.60 -0.75 4.34 4.11 1xedC1 ALA 64 HB3 -0.45 0.02 0.05 -0.04 1.41 0.99 1xedC1 ASN 65 H -0.09 0.51 0.36 -0.55 8.53 8.76 1xedC1 ASN 65 HA 0.01 0.13 0.55 -0.75 4.76 4.70 1xedC1 ASN 65 HB2 -0.03 -0.01 0.15 -0.04 2.88 2.95 1xedC1 ASN 65 HB3 -0.04 0.05 -0.18 -0.04 2.79 2.58 1xedC1 ASN 65 HD21 -0.06 -0.03 -0.14 -0.04 7.03 6.77 1xedC1 ASN 65 HD22 -0.04 0.03 -0.07 -0.04 7.74 7.62 1xedC1 LEU 66 H -0.02 0.24 0.15 -0.55 8.37 8.19 1xedC1 LEU 66 HA -0.05 0.31 1.14 -0.75 4.35 4.99 1xedC1 LEU 66 HB2 0.06 -0.02 -0.22 -0.04 1.64 1.42 1xedC1 LEU 66 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 1xedC1 LEU 66 HG 0.13 0.11 -0.21 -0.04 1.64 1.63 1xedC1 LEU 66 HD13 0.07 -0.03 -0.34 -0.04 0.93 0.60 1xedC1 LEU 66 HD23 -0.03 -0.03 -0.50 -0.04 0.89 0.29 1xedC1 THR 67 H -0.12 1.00 0.36 -0.55 8.28 8.98 1xedC1 THR 67 HA -0.23 0.15 0.91 -0.75 4.39 4.47 1xedC1 THR 67 HB -0.33 -0.07 0.16 -0.04 4.32 4.03 1xedC1 THR 67 HG23 -1.01 0.01 -0.15 -0.04 1.22 0.03 1xedC1 ASN 68 H -0.23 0.22 0.16 -0.55 8.53 8.13 1xedC1 ASN 68 HA -0.03 0.12 0.96 -0.75 4.76 5.06 1xedC1 ASN 68 HB2 -0.06 -0.02 0.02 -0.04 2.88 2.79 1xedC1 ASN 68 HB3 -0.04 0.01 0.18 -0.04 2.79 2.91 1xedC1 ASN 68 HD21 -0.01 0.10 -0.05 -0.04 7.03 7.04 1xedC1 ASN 68 HD22 -0.01 0.01 0.02 -0.04 7.74 7.71 1xedC1 PHE 69 H 0.12 0.59 0.26 -0.55 8.34 8.77 1xedC1 PHE 69 HA 0.02 0.15 0.89 -0.75 4.62 4.92 1xedC1 PHE 69 HB2 -0.05 0.16 0.08 -0.04 3.15 3.30 1xedC1 PHE 69 HB3 -0.04 -0.11 0.10 -0.04 3.06 2.97 1xedC1 PHE 69 HD2 -0.04 0.05 -0.09 -0.04 7.28 7.15 1xedC1 PHE 69 HE2 -0.03 0.00 -0.09 -0.04 7.38 7.22 1xedC1 PHE 69 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.17 1xedC1 PRO 70 HA 0.26 0.09 0.45 -0.51 4.44 4.74 1xedC1 PRO 70 HB2 0.12 -0.05 0.13 -0.04 2.28 2.43 1xedC1 PRO 70 HB3 0.16 0.08 0.17 -0.04 2.02 2.40 1xedC1 PRO 70 HG2 0.10 0.08 0.10 -0.04 2.03 2.27 1xedC1 PRO 70 HG3 0.13 0.09 0.06 -0.04 2.03 2.27 1xedC1 PRO 70 HD2 0.14 0.07 0.13 -0.04 3.68 3.99 1xedC1 PRO 70 HD3 0.13 0.13 -0.61 -0.04 3.65 3.25 1xedC1 GLU 71 H 0.09 0.15 -0.05 -0.55 8.60 8.24 1xedC1 GLU 71 HA 0.04 0.08 0.34 -0.75 4.29 3.99 1xedC1 ASN 72 H 0.01 0.19 -0.70 -0.55 8.53 7.49 1xedC1 ASN 72 HA -0.04 0.15 0.81 -0.75 4.76 4.94 1xedC1 ASN 72 HB2 -0.10 -0.06 -0.05 -0.04 2.88 2.62 1xedC1 ASN 72 HB3 -0.06 0.06 0.04 -0.04 2.79 2.79 1xedC1 ASN 72 HD21 0.04 -0.03 0.03 -0.04 7.03 7.03 1xedC1 ASN 72 HD22 -0.02 0.04 0.13 -0.04 7.74 7.86 1xedC1 GLY 73 H -0.11 0.57 0.09 -0.55 8.43 8.43 1xedC1 GLY 73 HA2 -0.97 -0.03 0.30 -0.51 4.01 2.80 1xedC1 GLY 73 HA3 -0.40 0.15 0.56 -0.51 4.01 3.81 1xedC1 THR 74 H -0.17 0.40 -0.02 -0.55 8.28 7.94 1xedC1 THR 74 HA -0.34 0.40 1.06 -0.75 4.39 4.77 1xedC1 THR 74 HB -0.60 -0.02 -0.02 -0.04 4.32 3.65 1xedC1 THR 74 HG23 -0.69 0.05 -0.33 -0.04 1.22 0.22 1xedC1 PHE 75 H -0.25 0.57 0.34 -0.55 8.34 8.45 1xedC1 PHE 75 HA -0.12 0.11 0.80 -0.75 4.62 4.66 1xedC1 PHE 75 HB2 -0.06 0.04 0.07 -0.04 3.15 3.16 1xedC1 PHE 75 HB3 0.07 -0.00 -0.09 -0.04 3.06 3.00 1xedC1 PHE 75 HD2 0.09 0.02 -0.27 -0.04 7.28 7.08 1xedC1 PHE 75 HE2 0.06 0.03 -0.21 -0.04 7.38 7.22 1xedC1 PHE 75 HZ -0.02 -0.07 -0.01 -0.04 7.32 7.18 1xedC1 VAL 76 H -0.10 0.76 0.36 -0.55 8.24 8.71 1xedC1 VAL 76 HA -0.27 0.37 1.22 -0.75 4.13 4.70 1xedC1 VAL 76 HB -0.15 -0.09 0.04 -0.04 2.12 1.87 1xedC1 VAL 76 HG13 -0.14 0.00 -0.28 -0.04 0.97 0.51 1xedC1 VAL 76 HG23 -0.05 0.01 -0.19 -0.04 0.95 0.68 1xedC1 VAL 77 H -0.33 0.66 0.33 -0.55 8.24 8.35 1xedC1 VAL 77 HA -0.17 0.24 1.08 -0.75 4.13 4.52 1xedC1 VAL 77 HB -0.84 -0.03 0.16 -0.04 2.12 1.37 1xedC1 VAL 77 HG13 -0.67 0.01 -0.20 -0.04 0.97 0.06 1xedC1 VAL 77 HG23 -0.23 -0.00 -0.14 -0.04 0.95 0.54 1xedC1 ASN 78 H -0.15 0.57 0.27 -0.55 8.53 8.68 1xedC1 ASN 78 HA -0.16 0.23 1.03 -0.75 4.76 5.10 1xedC1 ASN 78 HB2 -0.10 -0.09 0.08 -0.04 2.88 2.73 1xedC1 ASN 78 HB3 -0.10 0.03 -0.05 -0.04 2.79 2.63 1xedC1 ASN 78 HD21 -0.08 -0.01 -0.16 -0.04 7.03 6.74 1xedC1 ASN 78 HD22 -0.08 -0.02 -0.15 -0.04 7.74 7.45 1xedC1 ILE 79 H -0.15 0.73 0.33 -0.55 8.25 8.61 1xedC1 ILE 79 HA -0.26 0.21 1.07 -0.75 4.18 4.45 1xedC1 ILE 79 HB -0.12 -0.09 0.10 -0.04 1.89 1.75 1xedC1 ILE 79 HG12 -0.21 0.04 -0.18 -0.04 1.49 1.10 1xedC1 ILE 79 HG13 -0.24 -0.09 -0.52 -0.04 1.21 0.32 1xedC1 ILE 79 HG23 -0.17 0.02 -0.17 -0.04 0.93 0.56 1xedC1 ILE 79 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.66 1xedC1 ALA 80 H -0.16 1.05 0.39 -0.55 8.40 9.13 1xedC1 ALA 80 HA -0.07 0.01 0.91 -0.75 4.34 4.43 1xedC1 ALA 80 HB3 -0.07 -0.01 0.03 -0.04 1.41 1.32 1xedC1 GLN 81 H -0.05 0.09 0.02 -0.55 8.47 7.99 1xedC1 GLN 81 HA -0.04 0.06 0.26 -0.75 4.36 3.88 1xedC1 GLN 81 HB2 -0.04 -0.04 -0.04 -0.04 2.15 1.99 1xedC1 GLN 81 HB3 -0.04 0.15 -0.02 -0.04 2.02 2.07 1xedC1 GLN 81 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.35 1xedC1 GLN 81 HG3 -0.03 -0.02 0.08 -0.04 2.39 2.38 1xedC1 GLN 81 HE21 -0.03 -0.01 0.04 -0.04 6.97 6.92 1xedC1 GLN 81 HE22 -0.03 -0.01 0.02 -0.04 7.69 7.64 1xedC1 LEU 82 H -0.03 0.77 -0.04 -0.55 8.37 8.52 1xedC1 LEU 82 HA -0.01 0.09 0.26 -0.75 4.35 3.94 1xedC1 LEU 82 HB2 -0.01 -0.11 -0.05 -0.04 1.64 1.44 1xedC1 LEU 82 HB3 0.02 -0.04 -0.19 -0.04 1.64 1.39 1xedC1 LEU 82 HG -0.03 0.31 -0.13 -0.04 1.64 1.75 1xedC1 LEU 82 HD13 -0.01 -0.04 -0.32 -0.04 0.93 0.52 1xedC1 LEU 82 HD23 -0.01 0.02 -0.19 -0.04 0.89 0.66 1xedC1 SER 83 H 0.04 0.23 0.19 -0.55 8.46 8.37 1xedC1 SER 83 HA -0.01 0.14 0.84 -0.75 4.49 4.71 1xedC1 SER 83 HB2 -0.00 0.21 0.00 -0.04 3.95 4.12 1xedC1 SER 83 HB3 0.04 0.07 0.08 -0.04 3.93 4.07 1xedC1 GLN 84 H 0.03 0.22 0.15 -0.55 8.47 8.32 1xedC1 GLN 84 HA 0.06 0.15 0.42 -0.75 4.36 4.24 1xedC1 GLN 84 HB2 0.05 -0.00 0.09 -0.04 2.15 2.25 1xedC1 GLN 84 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 1xedC1 GLN 84 HG2 0.08 0.19 -0.06 -0.04 2.40 2.57 1xedC1 GLN 84 HG3 0.08 -0.08 0.04 -0.04 2.39 2.39 1xedC1 GLN 84 HE21 0.12 0.03 0.03 -0.04 6.97 7.11 1xedC1 GLN 84 HE22 0.22 -0.04 0.04 -0.04 7.69 7.87 1xedC1 ASP 85 H 0.05 -0.02 -0.47 -0.55 8.40 7.42 1xedC1 ASP 85 HA 0.05 0.13 0.45 -0.75 4.63 4.50 1xedC1 ASP 85 HB2 0.06 -0.01 -0.02 -0.04 2.71 2.69 1xedC1 ASP 85 HB3 0.06 0.07 0.02 -0.04 2.70 2.80 1xedC1 ASP 86 H 0.09 0.41 -0.33 -0.55 8.40 8.02 1xedC1 ASP 86 HA 0.24 0.11 0.43 -0.75 4.63 4.65 1xedC1 ASP 86 HB2 0.11 0.12 0.04 -0.04 2.71 2.94 1xedC1 ASP 86 HB3 0.19 -0.02 -0.05 -0.04 2.70 2.78 1xedC1 SER 87 H 0.10 0.19 -0.39 -0.55 8.46 7.82 1xedC1 SER 87 HA 0.15 0.10 0.39 -0.75 4.49 4.37 1xedC1 SER 87 HB2 0.07 0.16 0.19 -0.04 3.95 4.32 1xedC1 SER 87 HB3 0.07 0.00 0.10 -0.04 3.93 4.06 1xedC1 GLY 88 H 0.18 0.64 0.48 -0.55 8.43 9.19 1xedC1 GLY 88 HA2 -0.00 -0.03 0.35 -0.51 4.01 3.82 1xedC1 GLY 88 HA3 -0.08 0.15 0.56 -0.51 4.01 4.14 1xedC1 ARG 89 H -0.20 0.19 0.24 -0.55 8.46 8.14 1xedC1 ARG 89 HA 0.03 0.22 1.09 -0.75 4.34 4.93 1xedC1 ARG 89 HB2 -0.13 -0.06 0.19 -0.04 1.90 1.85 1xedC1 ARG 89 HB3 -0.08 0.06 0.04 -0.04 1.80 1.78 1xedC1 ARG 89 HG2 -0.02 0.05 -0.01 -0.04 1.67 1.64 1xedC1 ARG 89 HG3 -0.04 -0.05 -0.03 -0.04 1.67 1.50 1xedC1 ARG 89 HD2 -0.06 -0.03 0.03 -0.04 3.22 3.12 1xedC1 ARG 89 HD3 -0.05 0.02 -0.01 -0.04 3.22 3.15 1xedC1 TYR 90 H 0.09 0.83 0.45 -0.55 8.29 9.11 1xedC1 TYR 90 HA -0.35 0.11 1.08 -0.75 4.56 4.64 1xedC1 TYR 90 HB2 -0.61 -0.01 -0.01 -0.04 3.06 2.39 1xedC1 TYR 90 HB3 -1.61 0.02 0.14 -0.04 2.98 1.50 1xedC1 TYR 90 HD2 -0.53 0.02 -0.31 -0.04 7.15 6.29 1xedC1 TYR 90 HE2 0.01 0.03 -0.14 -0.04 6.85 6.71 1xedC1 LYS 91 H -0.35 0.52 0.32 -0.55 8.42 8.36 1xedC1 LYS 91 HA 0.09 0.38 0.93 -0.75 4.32 4.96 1xedC1 LYS 91 HB2 0.10 -0.11 -0.17 -0.04 1.87 1.66 1xedC1 LYS 91 HB3 0.14 0.02 -0.16 -0.04 1.79 1.75 1xedC1 LYS 91 HG2 -0.00 0.05 -0.22 -0.04 1.46 1.25 1xedC1 LYS 91 HG3 -0.05 -0.09 -0.59 -0.04 1.46 0.69 1xedC1 LYS 91 HD2 0.03 -0.04 -0.29 -0.04 1.69 1.35 1xedC1 LYS 91 HD3 0.08 0.01 -0.27 -0.04 1.68 1.46 1xedC1 LYS 91 HE2 -0.01 0.01 -0.17 -0.04 2.99 2.77 1xedC1 LYS 91 HE3 -0.03 -0.03 -0.19 -0.04 2.99 2.70 1xedC1 CYS 92 H 0.29 0.48 0.30 -0.55 8.50 9.02 1xedC1 CYS 92 HA 0.46 0.37 1.06 -0.75 4.58 5.71 1xedC1 CYS 92 HB2 0.36 0.04 0.06 -0.04 2.97 3.39 1xedC1 CYS 92 HB3 0.54 -0.04 -0.03 -0.04 2.97 3.40 1xedC1 GLY 93 H -0.38 0.44 0.27 -0.55 8.43 8.21 1xedC1 GLY 93 HA2 -0.05 0.09 0.55 -0.51 4.01 4.09 1xedC1 GLY 93 HA3 -0.50 0.14 0.36 -0.51 4.01 3.50 1xedC1 LEU 94 H -0.12 0.48 0.23 -0.55 8.37 8.41 1xedC1 LEU 94 HA -0.23 0.43 1.06 -0.75 4.35 4.86 1xedC1 LEU 94 HB2 -0.11 -0.06 0.03 -0.04 1.64 1.46 1xedC1 LEU 94 HB3 -0.21 -0.00 0.02 -0.04 1.64 1.40 1xedC1 LEU 94 HG -0.12 -0.04 -0.17 -0.04 1.64 1.26 1xedC1 LEU 94 HD13 -0.78 0.02 -0.07 -0.04 0.93 0.05 1xedC1 LEU 94 HD23 -0.37 0.07 -0.34 -0.04 0.89 0.21 1xedC1 GLY 95 H -0.02 0.50 0.10 -0.55 8.43 8.47 1xedC1 GLY 95 HA2 0.02 -0.08 0.30 -0.51 4.01 3.74 1xedC1 GLY 95 HA3 0.05 0.08 0.55 -0.51 4.01 4.18 1xedC1 ILE 96 H 0.05 0.14 0.15 -0.55 8.25 8.05 1xedC1 ILE 96 HA -0.09 0.14 0.72 -0.75 4.18 4.20 1xedC1 ILE 96 HB -0.02 0.01 0.05 -0.04 1.89 1.89 1xedC1 ILE 96 HG12 -0.05 0.04 -0.07 -0.04 1.49 1.37 1xedC1 ILE 96 HG13 -0.02 -0.03 -0.08 -0.04 1.21 1.04 1xedC1 ILE 96 HG23 -0.09 -0.03 -0.08 -0.04 0.93 0.68 1xedC1 ILE 96 HD13 -0.04 0.01 -0.02 -0.04 0.88 0.80 1xedC1 ASN 97 H -0.36 0.12 0.03 -0.55 8.53 7.78 1xedC1 ASN 97 HA -0.63 0.14 0.16 -0.75 4.76 3.67 1xedC1 ASN 97 HB2 -0.25 -0.10 0.14 -0.04 2.88 2.62 1xedC1 ASN 97 HB3 -0.28 0.15 -0.09 -0.04 2.79 2.52 1xedC1 ASN 97 HD21 -0.33 -0.10 -0.22 -0.04 7.03 6.34 1xedC1 ASN 97 HD22 -0.29 0.13 -0.29 -0.04 7.74 7.26 1xedC1 SER 98 H -0.12 0.12 -0.01 -0.55 8.46 7.91 1xedC1 SER 98 HA -0.03 0.12 0.30 -0.75 4.49 4.12 1xedC1 ARG 99 H -0.01 0.07 -0.97 -0.55 8.46 6.99 1xedC1 ARG 99 HA 0.01 0.03 0.29 -0.75 4.34 3.92 1xedC1 GLY 100 H 0.04 0.27 -0.84 -0.55 8.43 7.35 1xedC1 GLY 100 HA2 0.06 -0.01 0.19 -0.51 4.01 3.74 1xedC1 GLY 100 HA3 0.04 0.03 0.29 -0.51 4.01 3.86 1xedC1 LEU 101 H 0.12 0.13 -0.60 -0.55 8.37 7.47 1xedC1 LEU 101 HA 0.08 0.13 0.71 -0.75 4.35 4.51 1xedC1 LEU 101 HB2 0.06 0.03 0.02 -0.04 1.64 1.71 1xedC1 LEU 101 HB3 0.10 0.13 0.20 -0.04 1.64 2.02 1xedC1 LEU 101 HG 0.04 -0.09 0.04 -0.04 1.64 1.59 1xedC1 LEU 101 HD13 0.06 0.01 0.00 -0.04 0.93 0.96 1xedC1 LEU 101 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1xedC1 SER 102 H 0.11 0.39 -0.00 -0.55 8.46 8.41 1xedC1 SER 102 HA 0.10 0.07 0.63 -0.75 4.49 4.53 1xedC1 SER 102 HB2 0.14 0.01 -0.08 -0.04 3.95 3.98 1xedC1 SER 102 HB3 0.10 -0.00 -0.39 -0.04 3.93 3.60 1xedC1 PHE 103 H 0.23 0.50 0.29 -0.55 8.34 8.81 1xedC1 PHE 103 HA 0.08 0.13 0.81 -0.75 4.62 4.88 1xedC1 PHE 103 HB2 0.09 0.15 -0.21 -0.04 3.15 3.13 1xedC1 PHE 103 HB3 0.08 -0.08 -0.07 -0.04 3.06 2.95 1xedC1 PHE 103 HD2 0.08 0.05 -0.14 -0.04 7.28 7.23 1xedC1 PHE 103 HE2 0.09 -0.03 -0.41 -0.04 7.38 6.99 1xedC1 PHE 103 HZ 0.13 -0.06 0.00 -0.04 7.32 7.35 1xedC1 ASP 104 H -0.66 0.15 0.14 -0.55 8.40 7.48 1xedC1 ASP 104 HA -0.07 0.26 0.96 -0.75 4.63 5.02 1xedC1 ASP 104 HB2 -0.28 -0.04 0.17 -0.04 2.71 2.52 1xedC1 ASP 104 HB3 -0.14 0.02 -0.02 -0.04 2.70 2.52 1xedC1 VAL 105 H 0.05 0.65 0.26 -0.55 8.24 8.65 1xedC1 VAL 105 HA 0.11 0.34 1.00 -0.75 4.13 4.82 1xedC1 VAL 105 HB 0.41 -0.12 -0.08 -0.04 2.12 2.28 1xedC1 VAL 105 HG13 0.27 0.04 -0.29 -0.04 0.97 0.95 1xedC1 VAL 105 HG23 0.42 0.04 -0.33 -0.04 0.95 1.05 1xedC1 SER 106 H 0.10 0.63 0.28 -0.55 8.46 8.92 1xedC1 SER 106 HA 0.13 0.18 1.10 -0.75 4.49 5.14 1xedC1 SER 106 HB2 0.06 0.08 0.29 -0.04 3.95 4.34 1xedC1 SER 106 HB3 0.07 -0.04 0.01 -0.04 3.93 3.93 1xedC1 LEU 107 H 0.25 0.80 0.40 -0.55 8.37 9.28 1xedC1 LEU 107 HA 0.13 0.26 1.04 -0.75 4.35 5.03 1xedC1 LEU 107 HB2 0.15 -0.03 -0.10 -0.04 1.64 1.62 1xedC1 LEU 107 HB3 0.35 0.10 0.12 -0.04 1.64 2.16 1xedC1 LEU 107 HG 0.13 -0.10 -0.51 -0.04 1.64 1.12 1xedC1 LEU 107 HD13 0.06 0.03 -0.19 -0.04 0.93 0.79 1xedC1 LEU 107 HD23 0.06 0.04 -0.19 -0.04 0.89 0.76 1xedC1 GLU 108 H 0.08 0.77 0.37 -0.55 8.60 9.27 1xedC1 GLU 108 HA 0.08 0.12 0.93 -0.75 4.29 4.66 1xedC1 GLU 108 HB2 0.06 0.03 -0.06 -0.04 2.09 2.08 1xedC1 GLU 108 HB3 0.06 -0.01 0.16 -0.04 1.99 2.16 1xedC1 GLU 108 HG2 0.04 -0.01 -0.07 -0.04 2.34 2.26 1xedC1 GLU 108 HG3 0.05 -0.05 -0.33 -0.04 2.34 1.96 1xedC1 VAL 109 H 0.07 0.22 0.05 -0.55 8.24 8.03 1xedC1 VAL 109 HA 0.05 0.14 0.73 -0.75 4.13 4.30 1xedC1 VAL 109 HB 0.07 -0.04 -0.04 -0.04 2.12 2.07 1xedC1 VAL 109 HG13 0.05 -0.03 -0.60 -0.04 0.97 0.35 1xedC1 VAL 109 HG23 0.08 0.03 -0.33 -0.04 0.95 0.69 1xedC1 LEU 110 H 0.05 0.96 0.31 -0.55 8.37 9.15 1xedC1 LEU 110 HA 0.05 0.09 0.59 -0.75 4.35 4.33 1xedC1 LEU 110 HB2 0.04 0.05 0.08 -0.04 1.64 1.77 1xedC1 LEU 110 HB3 0.04 0.05 0.01 -0.04 1.64 1.70 1xedC1 LEU 110 HG 0.04 0.03 -0.03 -0.04 1.64 1.63 1xedC1 LEU 110 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 1xedC1 LEU 110 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 1xedC1 GLU 111 H 0.04 0.16 0.16 -0.55 8.60 8.41 1xedC1 GLU 111 HA 0.22 -0.03 0.52 -0.75 4.29 4.26 1xedC1 GLU 111 HB2 -0.02 0.03 0.22 -0.04 2.09 2.28 1xedC1 GLU 111 HB3 -0.10 0.01 0.07 -0.04 1.99 1.94 1xedC1 GLU 111 HG2 0.01 0.03 0.07 -0.04 2.34 2.41 1xedC1 GLU 111 HG3 0.06 -0.00 0.07 -0.04 2.34 2.43 1xedC1 HIS 112 H 0.71 0.09 0.21 -0.55 8.41 8.87 1xedC1 HIS 112 HA 0.01 0.04 0.12 -0.75 4.63 4.05 1xedC1 HIS 112 HB2 0.01 0.02 0.06 -0.04 3.26 3.31 1xedC1 HIS 112 HB3 0.01 0.35 0.12 -0.04 3.20 3.64 1xedC1 HIS 112 HD2 0.01 0.03 -0.00 -0.04 6.97 6.96 1xedC1 HIS 112 HE1 0.01 -0.01 0.03 -0.04 7.75 7.73