============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 6 0.840 -3.175 5.506 -12.138 -99.200 -91.000 PHE 12 1.000 5.233 8.509 -13.253 -99.200 -91.000 PHE 13 1.000 0.395 1.040 -12.026 -99.200 -91.000 HIS 17 0.900 13.545 0.640 -7.104 -99.200 -91.000 HIS 32 0.900 11.436 -5.235 -7.978 -99.200 -91.000 TYR 55 0.840 7.113 -4.746 6.656 -99.200 -91.000 PHE 75 1.000 3.073 0.365 12.231 -99.200 -91.000 PHE 76 1.000 3.194 5.501 5.720 -99.200 -91.000 PHE 77 1.000 -3.344 8.533 11.505 -99.200 -91.000 TYR 85 0.840 -8.394 9.407 -7.508 -99.200 -91.000 TYR 88 0.840 -2.518 4.722 1.268 -99.200 -91.000 TYR 93 0.840 8.033 11.510 11.411 -99.200 -91.000 TRP 96 1.040 5.545 16.397 6.954 -99.200 -91.000 TRP6 96 1.020 7.644 15.934 7.827 -99.200 -91.000 TYR 97 0.840 -1.733 13.983 3.406 -99.200 -91.000 TYR 106 0.840 11.308 10.211 -1.847 -99.200 -91.000 PHE 121 1.000 -0.100 7.228 -3.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1basA1 ASP 20 HA -0.00 -0.06 0.19 -0.75 4.63 4.00 1basA1 PRO 21 HA -0.01 0.18 0.75 -0.51 4.44 4.85 1basA1 PRO 21 HB2 -0.03 -0.00 -0.28 -0.04 2.28 1.93 1basA1 PRO 21 HB3 -0.03 -0.01 -0.10 -0.04 2.02 1.84 1basA1 PRO 21 HG2 -0.03 -0.01 0.00 -0.04 2.03 1.96 1basA1 PRO 21 HG3 -0.03 0.00 -0.03 -0.04 2.03 1.94 1basA1 PRO 21 HD2 -0.01 0.05 0.17 -0.04 3.68 3.85 1basA1 PRO 21 HD3 -0.01 0.12 -0.04 -0.04 3.65 3.68 1basA1 LYS 22 H -0.01 0.53 0.43 -0.55 8.42 8.82 1basA1 LYS 22 HA 0.01 0.24 0.84 -0.75 4.32 4.66 1basA1 LYS 22 HB2 0.02 -0.11 0.05 -0.04 1.87 1.79 1basA1 LYS 22 HB3 0.05 0.05 0.14 -0.04 1.79 1.98 1basA1 LYS 22 HG2 0.02 0.09 -0.58 -0.04 1.46 0.95 1basA1 LYS 22 HG3 0.02 -0.03 -0.04 -0.04 1.46 1.37 1basA1 LYS 22 HD2 0.06 -0.08 -0.07 -0.04 1.69 1.56 1basA1 LYS 22 HD3 0.05 0.00 -0.30 -0.04 1.68 1.39 1basA1 LYS 22 HE2 0.03 0.00 -0.13 -0.04 2.99 2.85 1basA1 LYS 22 HE3 0.04 0.05 -0.04 -0.04 2.99 2.99 1basA1 ARG 23 H 0.06 0.53 0.38 -0.55 8.46 8.88 1basA1 ARG 23 HA 0.05 0.38 0.53 -0.75 4.34 4.55 1basA1 ARG 23 HB2 0.19 -0.09 0.12 -0.04 1.90 2.08 1basA1 ARG 23 HB3 0.15 -0.02 0.11 -0.04 1.80 2.00 1basA1 ARG 23 HG2 -0.17 0.08 -0.03 -0.04 1.67 1.51 1basA1 ARG 23 HG3 -0.06 -0.03 -0.13 -0.04 1.67 1.40 1basA1 ARG 23 HD2 -0.16 -0.08 -0.02 -0.04 3.22 2.92 1basA1 ARG 23 HD3 -0.77 -0.01 -0.03 -0.04 3.22 2.37 1basA1 LEU 24 H 0.18 0.24 0.06 -0.55 8.37 8.30 1basA1 LEU 24 HA 0.25 0.23 0.87 -0.75 4.35 4.94 1basA1 LEU 24 HB2 -0.01 -0.03 0.13 -0.04 1.64 1.68 1basA1 LEU 24 HB3 0.04 0.02 -0.10 -0.04 1.64 1.57 1basA1 LEU 24 HG -0.07 -0.01 -0.19 -0.04 1.64 1.33 1basA1 LEU 24 HD13 -0.61 -0.00 -0.13 -0.04 0.93 0.15 1basA1 LEU 24 HD23 0.12 0.02 -0.08 -0.04 0.89 0.90 1basA1 TYR 25 H 0.42 0.65 0.04 -0.55 8.29 8.85 1basA1 TYR 25 HA -0.11 0.15 0.55 -0.75 4.56 4.39 1basA1 TYR 25 HB2 0.05 -0.00 -0.04 -0.04 3.06 3.03 1basA1 TYR 25 HB3 0.10 0.07 0.16 -0.04 2.98 3.27 1basA1 TYR 25 HD2 -0.39 -0.05 -0.21 -0.04 7.15 6.46 1basA1 TYR 25 HE2 -0.11 0.00 -0.10 -0.04 6.85 6.60 1basA1 CYS 26 H -0.31 0.82 0.15 -0.55 8.50 8.61 1basA1 CYS 26 HA -0.51 0.29 1.03 -0.75 4.58 4.64 1basA1 CYS 26 HB2 -0.40 0.02 -0.01 -0.04 2.97 2.54 1basA1 CYS 26 HB3 -0.22 -0.05 0.03 -0.04 2.97 2.69 1basA1 LYS 27 H -0.29 0.78 0.22 -0.55 8.42 8.59 1basA1 LYS 27 HA -0.01 0.03 0.32 -0.75 4.32 3.91 1basA1 LYS 27 HB2 -0.41 0.04 0.08 -0.04 1.87 1.54 1basA1 LYS 27 HB3 -0.30 0.15 0.20 -0.04 1.79 1.79 1basA1 LYS 27 HG2 -0.20 -0.07 -0.03 -0.04 1.46 1.12 1basA1 LYS 27 HG3 -0.13 -0.02 0.10 -0.04 1.46 1.37 1basA1 LYS 27 HD2 -1.34 0.03 -0.03 -0.04 1.69 0.31 1basA1 LYS 27 HD3 -0.47 -0.03 -0.00 -0.04 1.68 1.14 1basA1 LYS 27 HE2 -0.13 -0.04 0.00 -0.04 2.99 2.79 1basA1 LYS 27 HE3 -0.06 0.02 -0.00 -0.04 2.99 2.90 1basA1 ASN 28 H -0.24 0.18 -0.45 -0.55 8.53 7.47 1basA1 ASN 28 HA -0.09 0.07 0.21 -0.75 4.76 4.19 1basA1 ASN 28 HB2 -0.15 0.02 -0.38 -0.04 2.88 2.34 1basA1 ASN 28 HB3 -0.12 0.10 0.02 -0.04 2.79 2.76 1basA1 ASN 28 HD21 -0.05 -0.16 0.11 -0.04 7.03 6.88 1basA1 ASN 28 HD22 -0.07 0.65 0.28 -0.04 7.74 8.56 1basA1 GLY 29 H -0.08 0.42 0.18 -0.55 8.43 8.41 1basA1 GLY 29 HA2 -0.02 -0.01 0.28 -0.51 4.01 3.75 1basA1 GLY 29 HA3 0.18 0.22 0.69 -0.51 4.01 4.59 1basA1 GLY 30 H -0.30 0.32 -0.34 -0.55 8.43 7.56 1basA1 GLY 30 HA2 -1.10 0.09 0.23 -0.51 4.01 2.73 1basA1 GLY 30 HA3 -0.34 0.03 0.16 -0.51 4.01 3.35 1basA1 PHE 31 H -0.18 0.09 -0.18 -0.55 8.34 7.51 1basA1 PHE 31 HA -0.24 0.21 0.74 -0.75 4.62 4.57 1basA1 PHE 31 HB2 -0.14 -0.04 -0.26 -0.04 3.15 2.67 1basA1 PHE 31 HB3 -0.05 -0.04 -0.40 -0.04 3.06 2.53 1basA1 PHE 31 HD2 -0.07 -0.04 -0.41 -0.04 7.28 6.72 1basA1 PHE 31 HE2 -0.04 0.02 -0.14 -0.04 7.38 7.18 1basA1 PHE 31 HZ -0.03 0.04 -0.18 -0.04 7.32 7.10 1basA1 PHE 32 H 0.19 0.49 0.26 -0.55 8.34 8.72 1basA1 PHE 32 HA 0.13 0.21 0.27 -0.75 4.62 4.48 1basA1 PHE 32 HB2 0.09 0.04 0.17 -0.04 3.15 3.40 1basA1 PHE 32 HB3 0.08 0.07 0.05 -0.04 3.06 3.22 1basA1 PHE 32 HD2 0.11 -0.00 -0.21 -0.04 7.28 7.13 1basA1 PHE 32 HE2 0.14 0.02 -0.10 -0.04 7.38 7.40 1basA1 PHE 32 HZ 0.15 -0.02 -0.05 -0.04 7.32 7.36 1basA1 LEU 33 H 0.26 0.43 0.27 -0.55 8.37 8.78 1basA1 LEU 33 HA 0.13 0.12 0.79 -0.75 4.35 4.63 1basA1 LEU 33 HB2 0.10 0.01 0.06 -0.04 1.64 1.76 1basA1 LEU 33 HB3 -0.00 -0.05 0.07 -0.04 1.64 1.62 1basA1 LEU 33 HG -0.04 0.05 -0.39 -0.04 1.64 1.21 1basA1 LEU 33 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 1basA1 LEU 33 HD23 -0.27 -0.01 -0.16 -0.04 0.89 0.40 1basA1 ARG 34 H 0.04 0.57 0.29 -0.55 8.46 8.80 1basA1 ARG 34 HA -0.00 0.32 0.79 -0.75 4.34 4.70 1basA1 ARG 34 HB2 0.04 -0.01 -0.35 -0.04 1.90 1.55 1basA1 ARG 34 HB3 -0.01 -0.05 -0.16 -0.04 1.80 1.54 1basA1 ARG 34 HG2 -0.56 -0.06 -0.42 -0.04 1.67 0.58 1basA1 ARG 34 HG3 -0.10 0.08 -0.33 -0.04 1.67 1.29 1basA1 ARG 34 HD2 -0.13 -0.05 -0.17 -0.04 3.22 2.83 1basA1 ARG 34 HD3 0.00 -0.01 -0.23 -0.04 3.22 2.94 1basA1 ILE 35 H -0.04 0.58 0.17 -0.55 8.25 8.41 1basA1 ILE 35 HA -0.02 0.26 1.05 -0.75 4.18 4.71 1basA1 ILE 35 HB -0.04 -0.05 0.17 -0.04 1.89 1.93 1basA1 ILE 35 HG12 -0.05 0.04 -0.20 -0.04 1.49 1.24 1basA1 ILE 35 HG13 -0.06 0.00 -0.34 -0.04 1.21 0.77 1basA1 ILE 35 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 1basA1 ILE 35 HD13 -0.08 -0.01 -0.20 -0.04 0.88 0.55 1basA1 HIS 36 H 0.08 0.58 0.07 -0.55 8.41 8.59 1basA1 HIS 36 HA -0.29 0.13 0.84 -0.75 4.63 4.56 1basA1 HIS 36 HB2 -0.07 -0.15 0.01 -0.04 3.26 3.02 1basA1 HIS 36 HB3 -0.14 -0.06 0.03 -0.04 3.20 2.98 1basA1 HIS 36 HD2 -0.15 0.00 -0.01 -0.04 6.97 6.76 1basA1 HIS 36 HE1 0.01 -0.01 -0.20 -0.04 7.75 7.51 1basA1 PRO 37 HA -0.00 0.17 0.10 -0.51 4.44 4.20 1basA1 PRO 37 HB2 -0.01 0.01 0.06 -0.04 2.28 2.30 1basA1 PRO 37 HB3 0.02 0.15 0.14 -0.04 2.02 2.29 1basA1 PRO 37 HG2 -0.08 0.02 0.09 -0.04 2.03 2.02 1basA1 PRO 37 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 1basA1 PRO 37 HD2 -0.19 0.06 0.22 -0.04 3.68 3.73 1basA1 PRO 37 HD3 -0.69 0.18 0.27 -0.04 3.65 3.37 1basA1 ASP 38 H -0.01 0.02 -0.23 -0.55 8.40 7.63 1basA1 ASP 38 HA -0.01 0.22 0.57 -0.75 4.63 4.66 1basA1 ASP 38 HB2 -0.02 0.03 0.15 -0.04 2.71 2.82 1basA1 ASP 38 HB3 -0.03 -0.00 0.05 -0.04 2.70 2.68 1basA1 GLY 39 H 0.02 0.52 -0.42 -0.55 8.43 8.00 1basA1 GLY 39 HA2 0.01 0.09 0.32 -0.51 4.01 3.93 1basA1 GLY 39 HA3 0.01 0.20 0.82 -0.51 4.01 4.54 1basA1 ARG 40 H 0.01 -0.01 -0.17 -0.55 8.46 7.74 1basA1 ARG 40 HA 0.04 0.15 0.65 -0.75 4.34 4.42 1basA1 ARG 40 HB2 -0.19 -0.10 -0.01 -0.04 1.90 1.56 1basA1 ARG 40 HB3 -0.04 0.07 -0.13 -0.04 1.80 1.65 1basA1 ARG 40 HG2 -0.01 0.05 0.01 -0.04 1.67 1.68 1basA1 ARG 40 HG3 -0.04 0.01 -0.10 -0.04 1.67 1.50 1basA1 ARG 40 HD2 -0.21 -0.02 -0.04 -0.04 3.22 2.91 1basA1 ARG 40 HD3 -0.07 0.02 -0.02 -0.04 3.22 3.11 1basA1 VAL 41 H 0.10 0.25 0.25 -0.55 8.24 8.29 1basA1 VAL 41 HA 0.09 0.38 0.97 -0.75 4.13 4.81 1basA1 VAL 41 HB -0.11 -0.00 -0.00 -0.04 2.12 1.96 1basA1 VAL 41 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.77 1basA1 VAL 41 HG23 -0.05 0.01 -0.33 -0.04 0.95 0.54 1basA1 ASP 42 H 0.09 0.49 0.34 -0.55 8.40 8.77 1basA1 ASP 42 HA 0.11 -0.02 0.57 -0.75 4.63 4.54 1basA1 ASP 42 HB2 0.05 0.13 0.33 -0.04 2.71 3.18 1basA1 ASP 42 HB3 0.13 0.02 -0.14 -0.04 2.70 2.66 1basA1 GLY 43 H -0.03 0.65 0.36 -0.55 8.43 8.87 1basA1 GLY 43 HA2 0.12 0.31 1.14 -0.51 4.01 5.07 1basA1 GLY 43 HA3 0.02 -0.05 0.20 -0.51 4.01 3.67 1basA1 VAL 44 H 0.30 0.50 0.29 -0.55 8.24 8.77 1basA1 VAL 44 HA 0.33 0.17 0.93 -0.75 4.13 4.81 1basA1 VAL 44 HB 0.14 0.02 -0.41 -0.04 2.12 1.84 1basA1 VAL 44 HG13 0.16 0.01 -0.10 -0.04 0.97 1.00 1basA1 VAL 44 HG23 0.13 -0.05 0.05 -0.04 0.95 1.04 1basA1 ARG 45 H 0.14 0.16 0.13 -0.55 8.46 8.33 1basA1 ARG 45 HA 0.03 0.27 1.09 -0.75 4.34 4.98 1basA1 ARG 45 HB2 -0.05 -0.06 0.04 -0.04 1.90 1.78 1basA1 ARG 45 HB3 -0.04 -0.00 -0.01 -0.04 1.80 1.70 1basA1 ARG 45 HG2 -0.48 0.32 0.07 -0.04 1.67 1.54 1basA1 ARG 45 HG3 -0.92 -0.10 -0.14 -0.04 1.67 0.47 1basA1 ARG 45 HD2 -0.31 -0.06 -0.02 -0.04 3.22 2.79 1basA1 ARG 45 HD3 -0.21 -0.06 0.01 -0.04 3.22 2.92 1basA1 GLU 46 H 0.14 0.02 -0.09 -0.55 8.60 8.12 1basA1 GLU 46 HA 0.08 0.07 0.68 -0.75 4.29 4.37 1basA1 GLU 46 HB2 0.07 0.03 0.11 -0.04 2.09 2.27 1basA1 GLU 46 HB3 0.06 -0.03 0.09 -0.04 1.99 2.07 1basA1 GLU 46 HG2 0.03 0.07 -0.02 -0.04 2.34 2.38 1basA1 GLU 46 HG3 0.02 -0.15 -0.14 -0.04 2.34 2.02 1basA1 LYS 47 H 0.05 0.19 0.13 -0.55 8.42 8.23 1basA1 LYS 47 HA -0.49 0.13 -0.10 -0.75 4.32 3.11 1basA1 SER 48 H -0.04 -0.05 -0.39 -0.55 8.46 7.43 1basA1 SER 48 HA -0.08 0.19 0.29 -0.75 4.49 4.14 1basA1 ASP 49 H -0.04 0.27 -0.21 -0.55 8.40 7.86 1basA1 ASP 49 HA -0.02 0.05 0.44 -0.75 4.63 4.35 1basA1 ASP 49 HB2 0.02 0.02 0.07 -0.04 2.71 2.77 1basA1 ASP 49 HB3 -0.01 0.03 -0.07 -0.04 2.70 2.60 1basA1 PRO 50 HA -0.16 0.20 0.06 -0.51 4.44 4.03 1basA1 PRO 50 HB2 -0.44 -0.01 -0.09 -0.04 2.28 1.70 1basA1 PRO 50 HB3 -0.17 0.07 0.07 -0.04 2.02 1.94 1basA1 PRO 50 HG2 -0.28 -0.01 0.07 -0.04 2.03 1.77 1basA1 PRO 50 HG3 -0.11 0.06 0.07 -0.04 2.03 2.01 1basA1 PRO 50 HD2 -0.03 0.02 0.24 -0.04 3.68 3.87 1basA1 PRO 50 HD3 -0.07 0.32 0.24 -0.04 3.65 4.10 1basA1 HIS 51 H -0.18 0.09 -0.18 -0.55 8.41 7.60 1basA1 HIS 51 HA -0.07 0.11 0.84 -0.75 4.63 4.75 1basA1 HIS 51 HB2 -0.13 -0.03 -0.05 -0.04 3.26 3.01 1basA1 HIS 51 HB3 -0.18 0.09 -0.01 -0.04 3.20 3.06 1basA1 HIS 51 HD2 -0.05 -0.01 0.04 -0.04 6.97 6.91 1basA1 HIS 51 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 1basA1 ILE 52 H -0.07 0.33 -0.47 -0.55 8.25 7.49 1basA1 ILE 52 HA 0.00 0.29 0.99 -0.75 4.18 4.71 1basA1 ILE 52 HB 0.04 -0.03 0.08 -0.04 1.89 1.94 1basA1 ILE 52 HG12 -0.12 0.18 -0.10 -0.04 1.49 1.42 1basA1 ILE 52 HG13 -0.15 0.04 -0.32 -0.04 1.21 0.73 1basA1 ILE 52 HG23 0.08 -0.03 -0.30 -0.04 0.93 0.64 1basA1 ILE 52 HD13 -0.49 0.02 -0.11 -0.04 0.88 0.25 1basA1 LYS 53 H -0.08 0.17 -0.17 -0.55 8.42 7.79 1basA1 LYS 53 HA -0.06 0.32 0.93 -0.75 4.32 4.76 1basA1 LYS 53 HB2 -0.08 0.03 0.07 -0.04 1.87 1.85 1basA1 LYS 53 HB3 -0.08 -0.04 0.21 -0.04 1.79 1.83 1basA1 LYS 53 HG2 -0.05 -0.09 -0.11 -0.04 1.46 1.17 1basA1 LYS 53 HG3 -0.05 0.10 -0.05 -0.04 1.46 1.41 1basA1 LYS 53 HD2 -0.04 0.04 -0.07 -0.04 1.69 1.57 1basA1 LYS 53 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.56 1basA1 LYS 53 HE2 -0.06 -0.01 -0.00 -0.04 2.99 2.87 1basA1 LYS 53 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.82 1basA1 LEU 54 H -0.03 0.80 0.38 -0.55 8.37 8.97 1basA1 LEU 54 HA -0.06 0.20 1.13 -0.75 4.35 4.86 1basA1 LEU 54 HB2 -0.05 -0.05 -0.10 -0.04 1.64 1.39 1basA1 LEU 54 HB3 -0.08 -0.04 -0.14 -0.04 1.64 1.34 1basA1 LEU 54 HG -0.03 0.26 -0.26 -0.04 1.64 1.56 1basA1 LEU 54 HD13 -0.10 -0.02 -0.17 -0.04 0.93 0.59 1basA1 LEU 54 HD23 -0.07 0.00 -0.33 -0.04 0.89 0.46 1basA1 GLN 55 H -0.06 0.64 0.27 -0.55 8.47 8.78 1basA1 GLN 55 HA -0.01 0.22 0.93 -0.75 4.36 4.74 1basA1 GLN 55 HB2 -0.03 0.00 -0.03 -0.04 2.15 2.04 1basA1 GLN 55 HB3 -0.03 -0.09 0.14 -0.04 2.02 2.00 1basA1 GLN 55 HG2 0.02 -0.04 -0.20 -0.04 2.40 2.14 1basA1 GLN 55 HG3 0.01 0.11 -0.03 -0.04 2.39 2.43 1basA1 GLN 55 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.83 1basA1 GLN 55 HE22 -0.01 0.05 -0.11 -0.04 7.69 7.58 1basA1 LEU 56 H 0.01 0.27 0.09 -0.55 8.37 8.19 1basA1 LEU 56 HA 0.02 0.33 1.13 -0.75 4.35 5.07 1basA1 LEU 56 HB2 0.03 0.03 0.20 -0.04 1.64 1.85 1basA1 LEU 56 HB3 0.06 -0.02 0.12 -0.04 1.64 1.76 1basA1 LEU 56 HG -0.09 0.04 0.00 -0.04 1.64 1.55 1basA1 LEU 56 HD13 -0.07 -0.03 -0.24 -0.04 0.93 0.56 1basA1 LEU 56 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.75 1basA1 GLN 57 H 0.08 0.40 0.19 -0.55 8.47 8.59 1basA1 GLN 57 HA 0.07 0.25 1.03 -0.75 4.36 4.95 1basA1 ALA 58 H 0.06 0.17 0.13 -0.55 8.40 8.22 1basA1 ALA 58 HA 0.09 0.16 0.18 -0.75 4.34 4.02 1basA1 ALA 58 HB3 0.05 -0.00 0.04 -0.04 1.41 1.46 1basA1 GLU 59 H 0.07 0.59 0.37 -0.55 8.60 9.08 1basA1 GLU 59 HA 0.02 0.14 0.54 -0.75 4.29 4.25 1basA1 GLU 60 H -0.02 0.13 0.20 -0.55 8.60 8.36 1basA1 GLU 60 HA -0.02 0.17 -0.00 -0.75 4.29 3.68 1basA1 ARG 61 H 0.01 0.13 0.08 -0.55 8.46 8.13 1basA1 ARG 61 HA 0.04 0.07 0.32 -0.75 4.34 4.01 1basA1 GLY 62 H 0.07 0.14 0.21 -0.55 8.43 8.31 1basA1 GLY 62 HA2 0.10 0.05 0.41 -0.51 4.01 4.07 1basA1 GLY 62 HA3 0.12 0.09 0.29 -0.51 4.01 4.00 1basA1 VAL 63 H 0.08 0.39 -0.43 -0.55 8.24 7.74 1basA1 VAL 63 HA 0.10 0.33 1.11 -0.75 4.13 4.91 1basA1 VAL 63 HB -0.01 -0.26 0.06 -0.04 2.12 1.86 1basA1 VAL 63 HG13 -0.09 0.01 -0.17 -0.04 0.97 0.69 1basA1 VAL 63 HG23 -0.00 0.06 -0.22 -0.04 0.95 0.76 1basA1 VAL 64 H 0.20 0.63 0.30 -0.55 8.24 8.83 1basA1 VAL 64 HA 0.16 0.27 0.90 -0.75 4.13 4.72 1basA1 VAL 64 HB 0.14 0.10 0.11 -0.04 2.12 2.43 1basA1 VAL 64 HG13 0.16 -0.03 -0.30 -0.04 0.97 0.76 1basA1 VAL 64 HG23 0.28 -0.01 -0.12 -0.04 0.95 1.06 1basA1 SER 65 H 0.16 0.45 0.32 -0.55 8.46 8.85 1basA1 SER 65 HA 0.12 0.36 0.47 -0.75 4.49 4.69 1basA1 SER 65 HB2 -0.00 0.03 0.17 -0.04 3.95 4.10 1basA1 SER 65 HB3 -0.08 -0.01 0.16 -0.04 3.93 3.96 1basA1 ILE 66 H 0.12 0.29 0.10 -0.55 8.25 8.20 1basA1 ILE 66 HA -0.02 0.27 0.79 -0.75 4.18 4.46 1basA1 ILE 66 HB -0.14 -0.04 0.13 -0.04 1.89 1.80 1basA1 ILE 66 HG12 -0.18 0.07 -0.16 -0.04 1.49 1.18 1basA1 ILE 66 HG13 -0.01 -0.05 -0.41 -0.04 1.21 0.69 1basA1 ILE 66 HG23 -0.21 -0.00 -0.18 -0.04 0.93 0.49 1basA1 ILE 66 HD13 -0.67 -0.00 -0.15 -0.04 0.88 0.02 1basA1 LYS 67 H -0.04 0.60 0.18 -0.55 8.42 8.60 1basA1 LYS 67 HA -0.24 0.30 1.11 -0.75 4.32 4.73 1basA1 LYS 67 HB2 -0.22 -0.03 -0.09 -0.04 1.87 1.49 1basA1 LYS 67 HB3 -0.14 -0.08 0.03 -0.04 1.79 1.55 1basA1 LYS 67 HG2 -0.31 0.13 -0.32 -0.04 1.46 0.92 1basA1 LYS 67 HG3 -0.90 0.04 -0.29 -0.04 1.46 0.27 1basA1 LYS 67 HD2 -0.73 0.01 -0.16 -0.04 1.69 0.77 1basA1 LYS 67 HD3 -0.20 -0.04 -0.11 -0.04 1.68 1.28 1basA1 LYS 67 HE2 -0.14 -0.01 -0.11 -0.04 2.99 2.69 1basA1 LYS 67 HE3 -0.21 -0.02 -0.04 -0.04 2.99 2.68 1basA1 GLY 68 H -0.16 0.66 0.25 -0.55 8.43 8.63 1basA1 GLY 68 HA2 -0.07 0.19 0.69 -0.51 4.01 4.30 1basA1 GLY 68 HA3 -0.06 0.00 0.38 -0.51 4.01 3.82 1basA1 VAL 69 H -0.06 0.72 0.36 -0.55 8.24 8.70 1basA1 VAL 69 HA -0.07 0.07 0.54 -0.75 4.13 3.91 1basA1 VAL 69 HB -0.06 0.06 0.13 -0.04 2.12 2.20 1basA1 VAL 69 HG13 -0.05 -0.00 -0.21 -0.04 0.97 0.67 1basA1 VAL 69 HG23 -0.05 0.00 -0.13 -0.04 0.95 0.73 1basA1 SER 70 H -0.06 0.19 0.04 -0.55 8.46 8.09 1basA1 SER 70 HA -0.03 0.11 0.68 -0.75 4.49 4.50 1basA1 SER 70 HB2 0.09 -0.07 -0.38 -0.04 3.95 3.56 1basA1 SER 70 HB3 0.00 -0.01 -0.19 -0.04 3.93 3.69 1basA1 ALA 71 H 0.08 0.06 -0.18 -0.55 8.40 7.82 1basA1 ALA 71 HA 0.05 0.07 0.69 -0.75 4.34 4.40 1basA1 ALA 71 HB3 0.02 0.01 -0.30 -0.04 1.41 1.09 1basA1 ASN 72 H -0.06 0.44 -0.30 -0.55 8.53 8.06 1basA1 ASN 72 HA -0.12 0.04 0.32 -0.75 4.76 4.24 1basA1 ASN 72 HB2 -0.02 0.01 -0.68 -0.04 2.88 2.14 1basA1 ASN 72 HB3 -0.03 0.05 -0.02 -0.04 2.79 2.76 1basA1 ASN 72 HD21 -0.00 -0.06 0.01 -0.04 7.03 6.94 1basA1 ASN 72 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.68 1basA1 ARG 73 H -0.13 0.04 -0.21 -0.55 8.46 7.60 1basA1 ARG 73 HA -0.09 0.29 0.43 -0.75 4.34 4.21 1basA1 ARG 73 HB2 -0.04 -0.10 -0.25 -0.04 1.90 1.46 1basA1 ARG 73 HB3 -0.01 -0.11 -0.38 -0.04 1.80 1.26 1basA1 ARG 73 HG2 0.01 -0.09 -0.32 -0.04 1.67 1.23 1basA1 ARG 73 HG3 -0.02 0.29 -0.44 -0.04 1.67 1.47 1basA1 ARG 73 HD2 -0.00 -0.03 -0.20 -0.04 3.22 2.95 1basA1 ARG 73 HD3 0.01 0.10 -0.28 -0.04 3.22 3.01 1basA1 TYR 74 H 0.12 0.75 0.16 -0.55 8.29 8.77 1basA1 TYR 74 HA -0.04 0.20 0.76 -0.75 4.56 4.74 1basA1 TYR 74 HB2 -0.06 0.01 -0.01 -0.04 3.06 2.96 1basA1 TYR 74 HB3 -0.08 0.06 -0.02 -0.04 2.98 2.91 1basA1 TYR 74 HD2 -0.04 0.11 -0.20 -0.04 7.15 6.97 1basA1 TYR 74 HE2 -0.01 0.04 -0.07 -0.04 6.85 6.77 1basA1 LEU 75 H 0.02 0.67 0.36 -0.55 8.37 8.88 1basA1 LEU 75 HA -0.00 0.11 0.66 -0.75 4.35 4.36 1basA1 LEU 75 HB2 -0.10 0.00 0.09 -0.04 1.64 1.60 1basA1 LEU 75 HB3 -0.05 -0.07 0.11 -0.04 1.64 1.59 1basA1 LEU 75 HG -0.11 0.03 -0.20 -0.04 1.64 1.32 1basA1 LEU 75 HD13 -0.12 0.02 -0.06 -0.04 0.93 0.73 1basA1 LEU 75 HD23 -0.43 -0.02 -0.11 -0.04 0.89 0.29 1basA1 ALA 76 H 0.05 0.62 0.40 -0.55 8.40 8.93 1basA1 ALA 76 HA 0.17 0.28 0.67 -0.75 4.34 4.71 1basA1 ALA 76 HB3 0.04 -0.03 -0.10 -0.04 1.41 1.29 1basA1 MET 77 H 0.21 0.44 0.24 -0.55 8.47 8.81 1basA1 MET 77 HA 0.11 0.35 0.85 -0.75 4.52 5.08 1basA1 MET 77 HB2 0.41 0.01 0.05 -0.04 2.15 2.58 1basA1 MET 77 HB3 0.37 -0.08 0.10 -0.04 2.03 2.38 1basA1 MET 77 HG2 0.22 0.05 -0.09 -0.04 2.63 2.77 1basA1 MET 77 HG3 0.14 0.10 -0.09 -0.04 2.56 2.67 1basA1 MET 77 HE3 0.26 0.03 -0.24 -0.04 2.10 2.12 1basA1 LYS 78 H 0.06 0.56 0.09 -0.55 8.42 8.58 1basA1 LYS 78 HA 0.11 0.22 0.74 -0.75 4.32 4.62 1basA1 LYS 78 HB2 0.01 -0.22 -0.13 -0.04 1.87 1.49 1basA1 LYS 78 HB3 0.03 -0.05 0.06 -0.04 1.79 1.79 1basA1 LYS 78 HG2 0.03 0.19 -0.17 -0.04 1.46 1.46 1basA1 LYS 78 HG3 0.03 0.02 -0.11 -0.04 1.46 1.35 1basA1 LYS 78 HD2 0.07 0.03 -0.34 -0.04 1.69 1.41 1basA1 LYS 78 HD3 0.04 0.06 -0.20 -0.04 1.68 1.54 1basA1 LYS 78 HE2 0.03 0.03 -0.06 -0.04 2.99 2.95 1basA1 LYS 78 HE3 0.05 -0.08 0.00 -0.04 2.99 2.92 1basA1 GLU 79 H -0.02 0.18 0.17 -0.55 8.60 8.38 1basA1 GLU 79 HA -0.78 0.11 -0.05 -0.75 4.29 2.82 1basA1 ASP 80 H -0.01 -0.02 -0.36 -0.55 8.40 7.46 1basA1 ASP 80 HA 0.06 0.31 0.74 -0.75 4.63 4.98 1basA1 ASP 80 HB2 -0.01 0.06 0.14 -0.04 2.71 2.86 1basA1 ASP 80 HB3 0.02 0.01 -0.03 -0.04 2.70 2.66 1basA1 GLY 81 H -0.02 0.77 -0.06 -0.55 8.43 8.58 1basA1 GLY 81 HA2 -0.38 0.05 0.40 -0.51 4.01 3.57 1basA1 GLY 81 HA3 -0.45 0.07 0.70 -0.51 4.01 3.82 1basA1 ARG 82 H -0.02 -0.02 -0.33 -0.55 8.46 7.54 1basA1 ARG 82 HA 0.19 0.11 0.60 -0.75 4.34 4.49 1basA1 ARG 82 HB2 0.03 -0.15 -0.03 -0.04 1.90 1.70 1basA1 ARG 82 HB3 0.05 0.14 -0.19 -0.04 1.80 1.76 1basA1 ARG 82 HG2 0.10 0.08 -0.01 -0.04 1.67 1.80 1basA1 ARG 82 HG3 0.08 0.02 -0.03 -0.04 1.67 1.71 1basA1 ARG 82 HD2 0.02 0.05 -0.04 -0.04 3.22 3.21 1basA1 ARG 82 HD3 0.02 -0.15 -0.06 -0.04 3.22 2.99 1basA1 LEU 83 H -0.65 0.19 0.21 -0.55 8.37 7.56 1basA1 LEU 83 HA -0.16 0.32 1.06 -0.75 4.35 4.81 1basA1 LEU 83 HB2 -1.56 -0.07 0.18 -0.04 1.64 0.15 1basA1 LEU 83 HB3 -0.43 0.04 0.03 -0.04 1.64 1.24 1basA1 LEU 83 HG -0.29 0.03 0.00 -0.04 1.64 1.34 1basA1 LEU 83 HD13 -0.18 -0.03 0.01 -0.04 0.93 0.69 1basA1 LEU 83 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.80 1basA1 LEU 84 H -0.06 0.58 0.37 -0.55 8.37 8.72 1basA1 LEU 84 HA -0.04 0.15 0.46 -0.75 4.35 4.16 1basA1 LEU 84 HB2 0.00 0.09 0.18 -0.04 1.64 1.88 1basA1 LEU 84 HB3 -0.00 0.04 0.00 -0.04 1.64 1.63 1basA1 LEU 84 HG 0.00 -0.06 -0.19 -0.04 1.64 1.35 1basA1 LEU 84 HD13 0.02 0.01 -0.31 -0.04 0.93 0.60 1basA1 LEU 84 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.72 1basA1 ALA 85 H 0.00 0.52 0.25 -0.55 8.40 8.62 1basA1 ALA 85 HA 0.02 0.33 0.87 -0.75 4.34 4.80 1basA1 ALA 85 HB3 -0.01 -0.03 -0.20 -0.04 1.41 1.13 1basA1 SER 86 H 0.06 0.57 0.15 -0.55 8.46 8.70 1basA1 SER 86 HA 0.04 0.24 1.12 -0.75 4.49 5.13 1basA1 SER 86 HB2 0.04 -0.15 0.04 -0.04 3.95 3.83 1basA1 SER 86 HB3 0.03 -0.04 -0.05 -0.04 3.93 3.83 1basA1 LYS 87 H 0.05 0.09 0.17 -0.55 8.42 8.17 1basA1 LYS 87 HA 0.07 0.23 0.16 -0.75 4.32 4.03 1basA1 SER 88 H 0.05 -0.02 -0.11 -0.55 8.46 7.83 1basA1 SER 88 HA 0.05 0.27 0.62 -0.75 4.49 4.68 1basA1 SER 88 HB2 -0.02 0.04 -0.18 -0.04 3.95 3.76 1basA1 SER 88 HB3 0.02 -0.01 -0.12 -0.04 3.93 3.78 1basA1 VAL 89 H -0.13 0.14 0.09 -0.55 8.24 7.79 1basA1 VAL 89 HA -0.35 0.09 0.06 -0.75 4.13 3.18 1basA1 VAL 89 HB -0.22 -0.02 0.17 -0.04 2.12 2.01 1basA1 VAL 89 HG13 -0.34 0.02 -0.01 -0.04 0.97 0.59 1basA1 VAL 89 HG23 -1.19 0.02 -0.03 -0.04 0.95 -0.30 1basA1 THR 90 H -0.18 0.15 0.25 -0.55 8.28 7.95 1basA1 THR 90 HA -0.01 0.23 0.06 -0.75 4.39 3.91 1basA1 THR 90 HB -0.01 -0.06 0.25 -0.04 4.32 4.46 1basA1 THR 90 HG23 -0.02 0.07 -0.11 -0.04 1.22 1.12 1basA1 ASP 91 H 0.02 0.20 0.10 -0.55 8.40 8.18 1basA1 ASP 91 HA 0.22 0.15 0.61 -0.75 4.63 4.86 1basA1 GLU 92 H -0.04 0.07 -0.09 -0.55 8.60 8.01 1basA1 GLU 92 HA -0.09 0.10 0.75 -0.75 4.29 4.29 1basA1 GLU 92 HB2 0.02 -0.04 0.09 -0.04 2.09 2.11 1basA1 GLU 92 HB3 0.09 0.14 0.21 -0.04 1.99 2.39 1basA1 GLU 92 HG2 0.19 0.04 0.13 -0.04 2.34 2.65 1basA1 GLU 92 HG3 0.05 -0.09 0.07 -0.04 2.34 2.33 1basA1 CYS 93 H -0.32 0.26 -0.58 -0.55 8.50 7.31 1basA1 CYS 93 HA -0.15 0.29 0.72 -0.75 4.58 4.68 1basA1 CYS 93 HB2 -0.73 0.09 0.14 -0.04 2.97 2.43 1basA1 CYS 93 HB3 -0.31 0.02 0.19 -0.04 2.97 2.82 1basA1 PHE 94 H -0.39 0.17 -0.21 -0.55 8.34 7.36 1basA1 PHE 94 HA -0.13 0.45 1.09 -0.75 4.62 5.28 1basA1 PHE 94 HB2 -0.30 -0.05 0.02 -0.04 3.15 2.78 1basA1 PHE 94 HB3 -0.22 0.00 -0.07 -0.04 3.06 2.74 1basA1 PHE 94 HD2 -0.12 0.04 -0.07 -0.04 7.28 7.08 1basA1 PHE 94 HE2 -0.10 -0.03 -0.13 -0.04 7.38 7.08 1basA1 PHE 94 HZ -0.12 -0.02 -0.11 -0.04 7.32 7.03 1basA1 PHE 95 H 0.14 0.55 0.33 -0.55 8.34 8.81 1basA1 PHE 95 HA -0.06 0.15 0.95 -0.75 4.62 4.90 1basA1 PHE 95 HB2 0.17 -0.03 -0.08 -0.04 3.15 3.18 1basA1 PHE 95 HB3 0.20 -0.03 -0.17 -0.04 3.06 3.01 1basA1 PHE 95 HD2 0.05 0.03 -0.41 -0.04 7.28 6.91 1basA1 PHE 95 HE2 0.01 0.09 -0.21 -0.04 7.38 7.24 1basA1 PHE 95 HZ 0.00 -0.07 -0.33 -0.04 7.32 6.88 1basA1 PHE 96 H 0.07 0.65 0.28 -0.55 8.34 8.79 1basA1 PHE 96 HA 0.09 0.24 0.89 -0.75 4.62 5.09 1basA1 PHE 96 HB2 0.05 -0.11 0.14 -0.04 3.15 3.19 1basA1 PHE 96 HB3 0.04 0.05 -0.01 -0.04 3.06 3.10 1basA1 PHE 96 HD2 0.00 0.07 -0.08 -0.04 7.28 7.23 1basA1 PHE 96 HE2 -0.04 0.02 -0.05 -0.04 7.38 7.26 1basA1 PHE 96 HZ -0.05 -0.00 -0.00 -0.04 7.32 7.22 1basA1 GLU 97 H 0.21 0.68 0.24 -0.55 8.60 9.18 1basA1 GLU 97 HA -0.06 0.32 1.07 -0.75 4.29 4.87 1basA1 GLU 97 HB2 0.29 -0.03 -0.06 -0.04 2.09 2.24 1basA1 GLU 97 HB3 0.15 -0.06 0.07 -0.04 1.99 2.11 1basA1 GLU 97 HG2 0.03 -0.05 -0.24 -0.04 2.34 2.04 1basA1 GLU 97 HG3 -0.15 0.06 -0.02 -0.04 2.34 2.18 1basA1 ARG 98 H -0.07 0.52 0.27 -0.55 8.46 8.62 1basA1 ARG 98 HA 0.03 0.16 0.67 -0.75 4.34 4.45 1basA1 ARG 98 HB2 0.06 0.04 -0.09 -0.04 1.90 1.86 1basA1 ARG 98 HB3 0.06 -0.05 0.03 -0.04 1.80 1.80 1basA1 ARG 98 HG2 0.04 0.05 -0.44 -0.04 1.67 1.28 1basA1 ARG 98 HG3 0.03 0.02 0.00 -0.04 1.67 1.67 1basA1 ARG 98 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 1basA1 ARG 98 HD3 0.07 -0.02 -0.08 -0.04 3.22 3.16 1basA1 LEU 99 H 0.03 0.19 0.02 -0.55 8.37 8.06 1basA1 LEU 99 HA 0.04 0.16 0.64 -0.75 4.35 4.44 1basA1 LEU 99 HB2 0.03 -0.01 0.04 -0.04 1.64 1.66 1basA1 LEU 99 HB3 0.03 -0.04 0.20 -0.04 1.64 1.79 1basA1 LEU 99 HG 0.03 0.12 -0.05 -0.04 1.64 1.70 1basA1 LEU 99 HD13 0.02 0.02 -0.10 -0.04 0.93 0.83 1basA1 LEU 99 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1basA1 GLU 100 H 0.07 0.66 0.27 -0.55 8.60 9.05 1basA1 GLU 100 HA 0.04 0.13 0.75 -0.75 4.29 4.45 1basA1 GLU 100 HB2 0.09 -0.05 0.08 -0.04 2.09 2.17 1basA1 GLU 100 HB3 0.05 -0.10 0.12 -0.04 1.99 2.02 1basA1 GLU 100 HG2 0.07 0.16 0.00 -0.04 2.34 2.53 1basA1 GLU 100 HG3 0.04 -0.01 -0.06 -0.04 2.34 2.27 1basA1 SER 101 H 0.03 0.16 0.13 -0.55 8.46 8.24 1basA1 SER 101 HA 0.03 0.13 0.32 -0.75 4.49 4.22 1basA1 SER 101 HB2 0.02 0.04 0.10 -0.04 3.95 4.08 1basA1 SER 101 HB3 0.02 0.02 0.12 -0.04 3.93 4.06 1basA1 ASN 102 H 0.07 0.01 -0.44 -0.55 8.53 7.62 1basA1 ASN 102 HA 0.07 0.22 0.76 -0.75 4.76 5.05 1basA1 ASN 102 HB2 0.16 0.05 0.12 -0.04 2.88 3.16 1basA1 ASN 102 HB3 0.07 -0.01 0.01 -0.04 2.79 2.82 1basA1 ASN 102 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 1basA1 ASN 102 HD22 0.02 0.03 -0.04 -0.04 7.74 7.70 1basA1 ASN 103 H 0.06 0.48 -0.34 -0.55 8.53 8.18 1basA1 ASN 103 HA 0.01 0.07 0.33 -0.75 4.76 4.42 1basA1 ASN 103 HB2 -0.04 0.15 -0.33 -0.04 2.88 2.62 1basA1 ASN 103 HB3 -0.10 -0.02 0.17 -0.04 2.79 2.80 1basA1 ASN 103 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 1basA1 ASN 103 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.64 1basA1 TYR 104 H 0.25 -0.08 -0.36 -0.55 8.29 7.56 1basA1 TYR 104 HA 0.07 0.27 0.80 -0.75 4.56 4.94 1basA1 TYR 104 HB2 0.03 -0.14 -0.05 -0.04 3.06 2.85 1basA1 TYR 104 HB3 0.06 0.07 -0.01 -0.04 2.98 3.06 1basA1 TYR 104 HD2 0.05 -0.06 -0.32 -0.04 7.15 6.78 1basA1 TYR 104 HE2 0.06 -0.00 -0.09 -0.04 6.85 6.78 1basA1 ASN 105 H 0.26 0.84 0.36 -0.55 8.53 9.44 1basA1 ASN 105 HA 0.05 0.24 0.87 -0.75 4.76 5.16 1basA1 ASN 105 HB2 0.23 0.05 0.04 -0.04 2.88 3.15 1basA1 ASN 105 HB3 -0.21 0.01 -0.09 -0.04 2.79 2.46 1basA1 ASN 105 HD21 0.05 -0.04 -0.18 -0.04 7.03 6.83 1basA1 ASN 105 HD22 -0.02 0.04 -0.37 -0.04 7.74 7.34 1basA1 THR 106 H -0.11 0.50 0.44 -0.55 8.28 8.56 1basA1 THR 106 HA 0.17 0.40 1.07 -0.75 4.39 5.28 1basA1 THR 106 HB 0.30 -0.00 0.01 -0.04 4.32 4.58 1basA1 THR 106 HG23 0.02 0.02 -0.18 -0.04 1.22 1.04 1basA1 TYR 107 H 0.36 0.29 0.11 -0.55 8.29 8.50 1basA1 TYR 107 HA 0.22 0.38 0.96 -0.75 4.56 5.37 1basA1 TYR 107 HB2 -0.05 -0.03 0.14 -0.04 3.06 3.08 1basA1 TYR 107 HB3 -0.12 -0.01 -0.01 -0.04 2.98 2.79 1basA1 TYR 107 HD2 -0.02 0.03 -0.17 -0.04 7.15 6.95 1basA1 TYR 107 HE2 0.05 -0.01 -0.18 -0.04 6.85 6.67 1basA1 ARG 108 H 0.30 0.53 0.20 -0.55 8.46 8.93 1basA1 ARG 108 HA 0.06 0.20 0.96 -0.75 4.34 4.81 1basA1 ARG 108 HB2 -0.19 -0.06 -0.10 -0.04 1.90 1.51 1basA1 ARG 108 HB3 0.23 -0.06 0.07 -0.04 1.80 1.99 1basA1 ARG 108 HG2 0.03 0.09 -0.23 -0.04 1.67 1.51 1basA1 ARG 108 HG3 -0.53 0.02 -0.26 -0.04 1.67 0.86 1basA1 ARG 108 HD2 -0.10 0.37 0.04 -0.04 3.22 3.49 1basA1 ARG 108 HD3 -0.28 -0.09 -0.09 -0.04 3.22 2.71 1basA1 SER 109 H 0.22 0.70 0.27 -0.55 8.46 9.10 1basA1 SER 109 HA -0.22 0.09 0.42 -0.75 4.49 4.02 1basA1 SER 109 HB2 0.30 0.01 0.10 -0.04 3.95 4.32 1basA1 SER 109 HB3 0.21 0.31 0.20 -0.04 3.93 4.61 1basA1 ARG 110 H -0.45 0.60 0.34 -0.55 8.46 8.40 1basA1 ARG 110 HA -0.43 0.11 0.34 -0.75 4.34 3.60 1basA1 ARG 110 HB2 -0.66 -0.00 -0.14 -0.04 1.90 1.05 1basA1 ARG 110 HB3 -0.32 0.02 -0.10 -0.04 1.80 1.35 1basA1 ARG 110 HG2 -0.23 -0.01 -0.04 -0.04 1.67 1.34 1basA1 ARG 110 HG3 -0.62 0.01 0.01 -0.04 1.67 1.02 1basA1 ARG 110 HD2 -0.21 -0.01 -0.05 -0.04 3.22 2.91 1basA1 ARG 110 HD3 -0.42 -0.01 -0.12 -0.04 3.22 2.63 1basA1 LYS 111 H -0.34 0.09 -0.03 -0.55 8.42 7.59 1basA1 LYS 111 HA -0.34 0.21 0.97 -0.75 4.32 4.40 1basA1 TYR 112 H -0.33 0.10 -0.07 -0.55 8.29 7.43 1basA1 TYR 112 HA -0.37 0.13 0.60 -0.75 4.56 4.17 1basA1 TYR 112 HB2 -0.05 -0.01 0.17 -0.04 3.06 3.13 1basA1 TYR 112 HB3 -1.06 0.02 0.01 -0.04 2.98 1.91 1basA1 TYR 112 HD2 -0.12 0.04 -0.05 -0.04 7.15 6.98 1basA1 TYR 112 HE2 -0.01 0.14 -0.01 -0.04 6.85 6.92 1basA1 THR 113 H -0.16 0.22 -0.26 -0.55 8.28 7.55 1basA1 THR 113 HA 0.02 0.40 -0.20 -0.75 4.39 3.85 1basA1 THR 113 HB 0.04 -0.01 0.05 -0.04 4.32 4.36 1basA1 THR 113 HG23 0.05 0.01 -0.07 -0.04 1.22 1.18 1basA1 SER 114 H -0.29 0.02 -0.22 -0.55 8.46 7.43 1basA1 SER 114 HA 0.00 0.29 1.22 -0.75 4.49 5.25 1basA1 SER 114 HB2 -0.05 -0.01 -0.05 -0.04 3.95 3.80 1basA1 SER 114 HB3 0.15 0.03 0.15 -0.04 3.93 4.22 1basA1 TRP 115 H 0.07 0.52 0.12 -0.55 7.97 8.14 1basA1 TRP 115 HA 0.13 0.27 0.92 -0.75 4.62 5.19 1basA1 TRP 115 HB2 0.14 0.06 0.11 -0.04 3.23 3.50 1basA1 TRP 115 HB3 0.12 -0.08 -0.03 -0.04 3.23 3.20 1basA1 TRP 115 HD1 0.10 0.29 -0.56 -0.04 7.22 7.01 1basA1 TRP 115 HE1 0.06 0.06 -0.09 -0.04 10.20 10.18 1basA1 TRP 115 HE3 -0.04 -0.01 -0.06 -0.04 7.59 7.45 1basA1 TRP 115 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.39 1basA1 TRP 115 HZ3 -0.40 0.02 -0.20 -0.04 7.13 6.51 1basA1 TRP 115 HH2 -0.09 0.17 0.03 -0.04 7.19 7.25 1basA1 TYR 116 H 0.41 0.26 0.17 -0.55 8.29 8.58 1basA1 TYR 116 HA 0.30 0.20 0.80 -0.75 4.56 5.10 1basA1 TYR 116 HB2 0.17 -0.09 -0.12 -0.04 3.06 2.98 1basA1 TYR 116 HB3 0.20 0.17 -0.11 -0.04 2.98 3.21 1basA1 TYR 116 HD2 0.18 0.02 -0.23 -0.04 7.15 7.08 1basA1 TYR 116 HE2 0.12 0.01 -0.13 -0.04 6.85 6.81 1basA1 VAL 117 H 0.31 0.60 0.32 -0.55 8.24 8.92 1basA1 VAL 117 HA 0.11 0.02 0.51 -0.75 4.13 4.02 1basA1 VAL 117 HB 0.06 -0.01 0.13 -0.04 2.12 2.27 1basA1 VAL 117 HG13 -0.19 -0.01 -0.19 -0.04 0.97 0.55 1basA1 VAL 117 HG23 -0.43 0.01 -0.05 -0.04 0.95 0.44 1basA1 ALA 118 H 0.17 0.21 0.22 -0.55 8.40 8.45 1basA1 ALA 118 HA 0.30 0.27 0.73 -0.75 4.34 4.88 1basA1 ALA 118 HB3 0.11 -0.01 -0.34 -0.04 1.41 1.14 1basA1 LEU 119 H -0.00 0.47 0.25 -0.55 8.37 8.54 1basA1 LEU 119 HA 0.05 0.08 1.00 -0.75 4.35 4.72 1basA1 LEU 119 HB2 -0.04 -0.00 0.01 -0.04 1.64 1.56 1basA1 LEU 119 HB3 -0.10 0.08 -0.08 -0.04 1.64 1.50 1basA1 LEU 119 HG 0.27 -0.05 -0.35 -0.04 1.64 1.47 1basA1 LEU 119 HD13 0.12 -0.00 -0.24 -0.04 0.93 0.76 1basA1 LEU 119 HD23 0.08 0.02 -0.31 -0.04 0.89 0.63 1basA1 LYS 120 H -0.09 0.66 0.15 -0.55 8.42 8.59 1basA1 LYS 120 HA -0.07 0.11 0.70 -0.75 4.32 4.31 1basA1 LYS 120 HB2 -0.13 -0.22 -0.12 -0.04 1.87 1.36 1basA1 LYS 120 HB3 -0.08 -0.04 0.08 -0.04 1.79 1.70 1basA1 LYS 120 HG2 -0.07 -0.08 -0.20 -0.04 1.46 1.07 1basA1 LYS 120 HG3 -0.12 0.17 -0.25 -0.04 1.46 1.22 1basA1 LYS 120 HD2 -0.07 -0.04 0.00 -0.04 1.69 1.54 1basA1 LYS 120 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.53 1basA1 LYS 120 HE2 -0.11 -0.06 -0.03 -0.04 2.99 2.74 1basA1 LYS 120 HE3 -0.10 -0.01 -0.00 -0.04 2.99 2.85 1basA1 ARG 121 H -0.05 0.13 0.14 -0.55 8.46 8.13 1basA1 ARG 121 HA 0.07 0.32 -0.12 -0.75 4.34 3.85 1basA1 THR 122 H -0.14 0.00 -0.54 -0.55 8.28 7.06 1basA1 THR 122 HA -0.01 0.20 0.47 -0.75 4.39 4.30 1basA1 THR 122 HB -0.07 0.05 0.07 -0.04 4.32 4.33 1basA1 THR 122 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.06 1basA1 GLY 123 H -0.58 0.53 -0.09 -0.55 8.43 7.74 1basA1 GLY 123 HA2 -1.60 0.02 0.22 -0.51 4.01 2.13 1basA1 GLY 123 HA3 -0.72 0.20 0.58 -0.51 4.01 3.57 1basA1 GLN 124 H -0.23 -0.03 -0.31 -0.55 8.47 7.35 1basA1 GLN 124 HA -0.09 0.19 0.98 -0.75 4.36 4.69 1basA1 TYR 125 H 0.03 0.17 0.13 -0.55 8.29 8.08 1basA1 TYR 125 HA -0.04 0.10 0.58 -0.75 4.56 4.45 1basA1 TYR 125 HB2 0.00 0.14 0.16 -0.04 3.06 3.32 1basA1 TYR 125 HB3 -0.01 0.01 0.03 -0.04 2.98 2.97 1basA1 TYR 125 HD2 -0.02 0.24 -0.19 -0.04 7.15 7.15 1basA1 TYR 125 HE2 -0.03 0.04 0.08 -0.04 6.85 6.89 1basA1 LYS 126 H 0.17 0.58 0.12 -0.55 8.42 8.73 1basA1 LYS 126 HA -0.07 0.07 0.82 -0.75 4.32 4.39 1basA1 LYS 126 HB2 -0.02 -0.07 -0.20 -0.04 1.87 1.55 1basA1 LYS 126 HB3 0.05 0.01 -0.16 -0.04 1.79 1.65 1basA1 LYS 126 HG2 0.00 0.14 -0.30 -0.04 1.46 1.26 1basA1 LYS 126 HG3 -0.04 -0.04 -0.04 -0.04 1.46 1.31 1basA1 LYS 126 HD2 -0.03 -0.07 -0.13 -0.04 1.69 1.43 1basA1 LYS 126 HD3 -0.00 -0.04 -0.16 -0.04 1.68 1.43 1basA1 LYS 126 HE2 -0.02 0.24 -0.15 -0.04 2.99 3.02 1basA1 LYS 126 HE3 -0.03 -0.05 -0.03 -0.04 2.99 2.84 1basA1 LEU 127 H -0.07 0.11 0.04 -0.55 8.37 7.89 1basA1 LEU 127 HA 0.14 0.16 0.48 -0.75 4.35 4.38 1basA1 LEU 127 HB2 -0.10 -0.01 0.03 -0.04 1.64 1.51 1basA1 LEU 127 HB3 -0.18 -0.14 -0.27 -0.04 1.64 1.00 1basA1 LEU 127 HG -0.10 0.01 0.01 -0.04 1.64 1.52 1basA1 LEU 127 HD13 -0.10 0.01 -0.02 -0.04 0.93 0.78 1basA1 LEU 127 HD23 0.00 0.04 -0.15 -0.04 0.89 0.74 1basA1 GLY 128 H -0.14 0.53 0.34 -0.55 8.43 8.62 1basA1 GLY 128 HA2 -0.02 0.17 -0.01 -0.51 4.01 3.63 1basA1 GLY 128 HA3 -0.15 0.02 0.39 -0.51 4.01 3.75 1basA1 SER 129 H -0.70 0.05 -0.24 -0.55 8.46 7.03 1basA1 SER 129 HA -1.49 0.09 -0.11 -0.75 4.49 2.23 1basA1 SER 129 HB2 -0.24 0.02 -0.01 -0.04 3.95 3.68 1basA1 SER 129 HB3 -1.01 -0.01 -0.05 -0.04 3.93 2.82 1basA1 LYS 130 H -0.21 0.43 -0.22 -0.55 8.42 7.86 1basA1 LYS 130 HA -0.05 0.19 0.95 -0.75 4.32 4.67 1basA1 LYS 130 HB2 -0.07 0.07 0.01 -0.04 1.87 1.84 1basA1 LYS 130 HB3 -0.04 -0.06 0.16 -0.04 1.79 1.80 1basA1 LYS 130 HG2 -0.08 0.07 -0.06 -0.04 1.46 1.35 1basA1 LYS 130 HG3 -0.12 -0.08 -0.08 -0.04 1.46 1.13 1basA1 LYS 130 HD2 -0.07 -0.06 0.01 -0.04 1.69 1.53 1basA1 LYS 130 HD3 -0.05 0.00 0.03 -0.04 1.68 1.62 1basA1 LYS 130 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.83 1basA1 LYS 130 HE3 -0.05 -0.02 0.00 -0.04 2.99 2.88 1basA1 THR 131 H -0.03 0.41 -0.11 -0.55 8.28 8.00 1basA1 THR 131 HA 0.05 0.10 0.82 -0.75 4.39 4.60 1basA1 THR 131 HB 0.20 -0.11 -0.07 -0.04 4.32 4.31 1basA1 THR 131 HG23 0.09 0.08 -0.25 -0.04 1.22 1.10 1basA1 GLY 132 H 0.03 0.15 0.12 -0.55 8.43 8.18 1basA1 GLY 132 HA2 0.26 0.15 0.64 -0.51 4.01 4.56 1basA1 GLY 132 HA3 0.10 0.08 0.00 -0.51 4.01 3.69 1basA1 PRO 133 HA -0.18 0.00 0.50 -0.51 4.44 4.26 1basA1 PRO 133 HB2 0.02 0.03 0.04 -0.04 2.28 2.32 1basA1 PRO 133 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1basA1 PRO 133 HG2 0.10 0.05 0.09 -0.04 2.03 2.22 1basA1 PRO 133 HG3 0.18 0.06 0.08 -0.04 2.03 2.32 1basA1 PRO 133 HD2 0.11 0.13 0.20 -0.04 3.68 4.08 1basA1 PRO 133 HD3 0.30 0.21 0.22 -0.04 3.65 4.33 1basA1 GLY 134 H -0.09 0.16 0.10 -0.55 8.43 8.06 1basA1 GLY 134 HA2 -0.04 -0.02 0.26 -0.51 4.01 3.71 1basA1 GLY 134 HA3 -0.03 0.19 0.53 -0.51 4.01 4.19 1basA1 GLN 135 H -0.10 0.31 -0.21 -0.55 8.47 7.93 1basA1 GLN 135 HA -0.06 0.12 0.46 -0.75 4.36 4.13 1basA1 GLN 135 HB2 -0.09 0.12 0.12 -0.04 2.15 2.26 1basA1 GLN 135 HB3 -0.06 -0.23 0.03 -0.04 2.02 1.72 1basA1 GLN 135 HG2 -0.03 -0.02 -0.03 -0.04 2.40 2.28 1basA1 GLN 135 HG3 -0.03 0.14 -0.11 -0.04 2.39 2.35 1basA1 GLN 135 HE21 0.01 0.49 0.16 -0.04 6.97 7.59 1basA1 GLN 135 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.58 1basA1 LYS 136 H -0.08 0.18 0.20 -0.55 8.42 8.16 1basA1 LYS 136 HA -0.16 0.14 0.37 -0.75 4.32 3.92 1basA1 ALA 137 H -0.09 0.04 -0.25 -0.55 8.40 7.55 1basA1 ALA 137 HA -0.14 0.09 -0.01 -0.75 4.34 3.53 1basA1 ALA 137 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.37 1basA1 ILE 138 H -0.12 0.23 -0.37 -0.55 8.25 7.43 1basA1 ILE 138 HA 0.11 0.32 0.58 -0.75 4.18 4.43 1basA1 ILE 138 HB -0.05 -0.01 0.04 -0.04 1.89 1.83 1basA1 ILE 138 HG12 -0.20 0.10 -0.04 -0.04 1.49 1.31 1basA1 ILE 138 HG13 -0.16 0.05 -0.41 -0.04 1.21 0.66 1basA1 ILE 138 HG23 -0.08 -0.02 -0.17 -0.04 0.93 0.61 1basA1 ILE 138 HD13 -0.65 -0.05 -0.15 -0.04 0.88 -0.01 1basA1 LEU 139 H -0.23 0.31 -0.16 -0.55 8.37 7.75 1basA1 LEU 139 HA 0.04 0.31 1.08 -0.75 4.35 5.03 1basA1 LEU 139 HB2 -0.34 -0.02 0.18 -0.04 1.64 1.42 1basA1 LEU 139 HB3 -0.35 -0.02 -0.05 -0.04 1.64 1.18 1basA1 LEU 139 HG -0.16 0.05 -0.08 -0.04 1.64 1.40 1basA1 LEU 139 HD13 -0.31 -0.02 -0.06 -0.04 0.93 0.50 1basA1 LEU 139 HD23 -0.04 -0.00 -0.13 -0.04 0.89 0.68 1basA1 PHE 140 H 0.35 0.64 0.32 -0.55 8.34 9.10 1basA1 PHE 140 HA 0.22 0.33 1.09 -0.75 4.62 5.50 1basA1 PHE 140 HB2 0.33 0.01 -0.12 -0.04 3.15 3.33 1basA1 PHE 140 HB3 0.24 -0.04 -0.29 -0.04 3.06 2.93 1basA1 PHE 140 HD2 0.17 0.07 -0.45 -0.04 7.28 7.04 1basA1 PHE 140 HE2 0.07 0.13 -0.18 -0.04 7.38 7.36 1basA1 PHE 140 HZ 0.03 -0.10 -0.25 -0.04 7.32 6.96 1basA1 LEU 141 H 0.43 0.53 0.15 -0.55 8.37 8.93 1basA1 LEU 141 HA 0.17 0.18 0.94 -0.75 4.35 4.88 1basA1 LEU 141 HB2 0.09 -0.02 -0.07 -0.04 1.64 1.60 1basA1 LEU 141 HB3 0.21 -0.07 0.16 -0.04 1.64 1.91 1basA1 LEU 141 HG 0.01 0.09 -0.06 -0.04 1.64 1.64 1basA1 LEU 141 HD13 -0.15 0.02 0.12 -0.04 0.93 0.87 1basA1 LEU 141 HD23 -0.15 -0.02 -0.01 -0.04 0.89 0.67 1basA1 PRO 142 HA 0.17 0.29 0.95 -0.51 4.44 5.33 1basA1 PRO 142 HB2 0.10 0.02 0.06 -0.04 2.28 2.41 1basA1 PRO 142 HB3 0.12 0.02 0.11 -0.04 2.02 2.22 1basA1 PRO 142 HG2 0.15 0.02 0.05 -0.04 2.03 2.21 1basA1 PRO 142 HG3 0.25 0.01 -0.00 -0.04 2.03 2.25 1basA1 PRO 142 HD2 0.12 0.12 0.26 -0.04 3.68 4.14 1basA1 PRO 142 HD3 0.25 0.18 -0.04 -0.04 3.65 4.00 1basA1 MET 143 H 0.14 0.67 0.39 -0.55 8.47 9.12 1basA1 MET 143 HA 0.05 0.14 0.62 -0.75 4.52 4.58 1basA1 MET 143 HB2 0.16 -0.03 0.12 -0.04 2.15 2.36 1basA1 MET 143 HB3 0.07 0.01 0.13 -0.04 2.03 2.20 1basA1 MET 143 HG2 0.03 0.01 -0.03 -0.04 2.63 2.61 1basA1 MET 143 HG3 0.13 0.07 -0.39 -0.04 2.56 2.34 1basA1 MET 143 HE3 -0.31 -0.01 -0.03 -0.04 2.10 1.71 1basA1 SER 144 H 0.02 0.08 0.02 -0.55 8.46 8.04 1basA1 SER 144 HA 0.01 0.30 0.56 -0.75 4.49 4.61 1basA1 SER 144 HB2 0.01 -0.03 0.09 -0.04 3.95 3.98 1basA1 SER 144 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.94