============================================================================= 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. TRP 7 1.040 29.255 68.229 110.524 -99.200 -91.000 TRP6 7 1.020 28.504 66.982 108.688 -99.200 -91.000 TYR 19 0.840 26.920 58.286 110.015 -99.200 -91.000 TRP 20 1.040 30.454 60.980 114.308 -99.200 -91.000 TRP6 20 1.020 30.397 58.695 114.801 -99.200 -91.000 HIS 22 0.900 29.441 59.519 105.923 -99.200 -91.000 TYR 55 0.840 29.845 66.366 119.475 -99.200 -91.000 TYR 63 0.840 34.373 58.251 118.935 -99.200 -91.000 TYR 67 0.840 36.631 61.201 106.473 -99.200 -91.000 TYR 73 0.840 34.784 48.591 90.084 -99.200 -91.000 TYR 91 0.840 49.680 75.536 103.558 -99.200 -91.000 TRP 100 1.040 43.954 61.601 101.220 -99.200 -91.000 TRP6 100 1.020 46.225 61.948 101.297 -99.200 -91.000 PHE 102 1.000 49.252 58.465 97.021 -99.200 -91.000 TYR 110 0.840 36.705 59.081 95.254 -99.200 -91.000 HIS 111 0.900 33.195 52.725 92.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mdaL1 VAL 7 HA 0.02 -0.17 0.18 -0.75 4.13 3.41 1mdaL1 VAL 7 HB 0.01 -0.03 -0.04 -0.04 2.12 2.02 1mdaL1 VAL 7 HG13 0.01 -0.01 0.02 -0.04 0.97 0.95 1mdaL1 VAL 7 HG23 0.01 0.00 0.03 -0.04 0.95 0.96 1mdaL1 ASP 8 H 0.02 0.03 0.01 -0.55 8.40 7.91 1mdaL1 ASP 8 HA 0.02 -0.03 0.40 -0.75 4.63 4.27 1mdaL1 ASP 8 HB2 0.02 -0.05 -0.08 -0.04 2.71 2.55 1mdaL1 ASP 8 HB3 0.02 0.28 0.32 -0.04 2.70 3.28 1mdaL1 PRO 9 HA 0.05 0.20 0.43 -0.51 4.44 4.61 1mdaL1 PRO 9 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 1mdaL1 PRO 9 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 1mdaL1 PRO 9 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1mdaL1 PRO 9 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1mdaL1 PRO 9 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 1mdaL1 PRO 9 HD3 0.02 0.05 0.13 -0.04 3.65 3.81 1mdaL1 ARG 10 H 0.03 0.04 -0.22 -0.55 8.46 7.76 1mdaL1 ARG 10 HA 0.04 0.27 0.81 -0.75 4.34 4.70 1mdaL1 ARG 10 HB2 0.02 -0.03 0.09 -0.04 1.90 1.93 1mdaL1 ARG 10 HB3 0.02 0.00 0.18 -0.04 1.80 1.96 1mdaL1 ARG 10 HG2 0.02 0.04 -0.05 -0.04 1.67 1.64 1mdaL1 ARG 10 HG3 0.02 -0.07 -0.18 -0.04 1.67 1.39 1mdaL1 ARG 10 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 1mdaL1 ARG 10 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 1mdaL1 ALA 11 H 0.06 0.40 -0.41 -0.55 8.40 7.90 1mdaL1 ALA 11 HA 0.04 0.07 0.83 -0.75 4.34 4.53 1mdaL1 ALA 11 HB3 0.03 0.04 -0.01 -0.04 1.41 1.43 1mdaL1 LYS 12 H 0.05 0.06 0.11 -0.55 8.42 8.09 1mdaL1 LYS 12 HA 0.12 -0.05 0.42 -0.75 4.32 4.05 1mdaL1 LYS 12 HB2 0.05 -0.05 0.16 -0.04 1.87 1.99 1mdaL1 LYS 12 HB3 0.05 0.02 0.11 -0.04 1.79 1.93 1mdaL1 LYS 12 HG2 0.05 -0.03 0.04 -0.04 1.46 1.47 1mdaL1 LYS 12 HG3 0.11 0.18 0.00 -0.04 1.46 1.71 1mdaL1 LYS 12 HD2 0.06 -0.03 0.05 -0.04 1.69 1.73 1mdaL1 LYS 12 HD3 0.05 -0.02 0.04 -0.04 1.68 1.71 1mdaL1 LYS 12 HE2 0.08 -0.02 0.05 -0.04 2.99 3.05 1mdaL1 LYS 12 HE3 0.16 0.07 0.07 -0.04 2.99 3.25 1mdaL1 TRP 13 H 0.32 0.01 0.20 -0.55 7.97 7.95 1mdaL1 TRP 13 HA 0.04 0.05 0.43 -0.75 4.62 4.39 1mdaL1 TRP 13 HB2 0.04 -0.01 0.15 -0.04 3.23 3.37 1mdaL1 TRP 13 HB3 0.04 -0.06 0.13 -0.04 3.23 3.30 1mdaL1 TRP 13 HD1 0.09 -0.03 -0.06 -0.04 7.22 7.18 1mdaL1 TRP 13 HE1 0.17 0.01 -0.02 -0.04 10.20 10.32 1mdaL1 TRP 13 HE3 0.05 0.02 0.03 -0.04 7.59 7.65 1mdaL1 TRP 13 HZ2 0.07 0.06 -0.41 -0.04 7.44 7.12 1mdaL1 TRP 13 HZ3 0.07 0.07 0.01 -0.04 7.13 7.24 1mdaL1 TRP 13 HH2 0.12 0.14 -0.25 -0.04 7.19 7.16 1mdaL1 GLN 14 H -0.56 0.16 0.06 -0.55 8.47 7.58 1mdaL1 GLN 14 HA -0.26 0.18 0.88 -0.75 4.36 4.40 1mdaL1 GLN 14 HB2 -0.15 -0.02 0.06 -0.04 2.15 2.00 1mdaL1 GLN 14 HB3 -0.10 0.12 -0.11 -0.04 2.02 1.90 1mdaL1 GLN 14 HG2 -0.23 -0.08 0.17 -0.04 2.40 2.22 1mdaL1 GLN 14 HG3 -0.10 -0.01 0.04 -0.04 2.39 2.28 1mdaL1 GLN 14 HE21 0.04 0.07 -0.05 -0.04 6.97 6.99 1mdaL1 GLN 14 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.64 1mdaL1 PRO 15 HA -0.75 0.27 0.63 -0.51 4.44 4.09 1mdaL1 PRO 15 HB2 0.09 0.00 -0.02 -0.04 2.28 2.31 1mdaL1 PRO 15 HB3 0.20 0.02 0.08 -0.04 2.02 2.28 1mdaL1 PRO 15 HG2 0.11 -0.00 0.01 -0.04 2.03 2.11 1mdaL1 PRO 15 HG3 0.26 0.03 0.03 -0.04 2.03 2.31 1mdaL1 PRO 15 HD2 -0.15 0.08 0.20 -0.04 3.68 3.77 1mdaL1 PRO 15 HD3 -0.33 0.20 -0.03 -0.04 3.65 3.45 1mdaL1 GLN 16 H -0.10 0.33 0.43 -0.55 8.47 8.59 1mdaL1 GLN 16 HA -0.02 0.26 0.84 -0.75 4.36 4.68 1mdaL1 GLN 16 HB2 0.03 -0.18 0.13 -0.04 2.15 2.09 1mdaL1 GLN 16 HB3 -0.04 0.19 -0.04 -0.04 2.02 2.08 1mdaL1 GLN 16 HG2 0.01 0.06 -0.08 -0.04 2.40 2.34 1mdaL1 GLN 16 HG3 -0.03 0.25 -0.17 -0.04 2.39 2.40 1mdaL1 GLN 16 HE21 0.16 -0.26 -0.02 -0.04 6.97 6.81 1mdaL1 GLN 16 HE22 0.09 0.10 -0.19 -0.04 7.69 7.65 1mdaL1 ASP 17 H 0.07 0.23 0.07 -0.55 8.40 8.22 1mdaL1 ASP 17 HA 0.34 0.11 0.98 -0.75 4.63 5.31 1mdaL1 ASP 17 HB2 0.01 0.06 -0.08 -0.04 2.71 2.65 1mdaL1 ASP 17 HB3 0.04 0.05 0.14 -0.04 2.70 2.88 1mdaL1 ASN 18 H 0.21 -0.12 0.02 -0.55 8.53 8.10 1mdaL1 ASN 18 HA 0.09 0.28 0.82 -0.75 4.76 5.20 1mdaL1 ASN 18 HB2 0.04 0.05 0.15 -0.04 2.88 3.07 1mdaL1 ASN 18 HB3 0.05 0.09 -0.18 -0.04 2.79 2.71 1mdaL1 ASN 18 HD21 0.02 0.05 -0.04 -0.04 7.03 7.01 1mdaL1 ASN 18 HD22 0.03 0.04 -0.09 -0.04 7.74 7.68 1mdaL1 ASP 19 H 0.14 -0.13 0.05 -0.55 8.40 7.92 1mdaL1 ASP 19 HA -0.01 0.50 1.40 -0.75 4.63 5.77 1mdaL1 ASP 19 HB2 0.04 0.07 0.01 -0.04 2.71 2.78 1mdaL1 ASP 19 HB3 0.04 -0.19 0.16 -0.04 2.70 2.67 1mdaL1 ILE 20 H -0.18 0.05 0.11 -0.55 8.25 7.68 1mdaL1 ILE 20 HA -1.01 0.02 0.36 -0.75 4.18 2.80 1mdaL1 ILE 20 HB -0.41 -0.01 0.10 -0.04 1.89 1.53 1mdaL1 ILE 20 HG12 -0.18 0.34 0.25 -0.04 1.49 1.85 1mdaL1 ILE 20 HG13 -0.13 -0.04 -0.10 -0.04 1.21 0.89 1mdaL1 ILE 20 HG23 -1.18 -0.01 -0.23 -0.04 0.93 -0.53 1mdaL1 ILE 20 HD13 -0.10 -0.02 -0.03 -0.04 0.88 0.69 1mdaL1 GLN 21 H -0.05 0.16 -0.47 -0.55 8.47 7.56 1mdaL1 GLN 21 HA 0.04 0.18 0.82 -0.75 4.36 4.64 1mdaL1 GLN 21 HB2 -0.00 0.02 -0.03 -0.04 2.15 2.10 1mdaL1 GLN 21 HB3 0.01 0.03 0.03 -0.04 2.02 2.04 1mdaL1 GLN 21 HG2 -0.01 -0.06 -0.11 -0.04 2.40 2.19 1mdaL1 GLN 21 HG3 -0.03 0.00 -0.17 -0.04 2.39 2.15 1mdaL1 GLN 21 HE21 -0.01 0.06 -0.09 -0.04 6.97 6.89 1mdaL1 GLN 21 HE22 -0.02 -0.05 -0.17 -0.04 7.69 7.40 1mdaL1 ALA 22 H 0.07 -0.17 -0.12 -0.55 8.40 7.63 1mdaL1 ALA 22 HA 0.09 0.27 0.73 -0.75 4.34 4.68 1mdaL1 ALA 22 HB3 0.08 -0.01 0.05 -0.04 1.41 1.49 1mdaL1 CYS 23 H 0.14 0.22 0.09 -0.55 8.50 8.40 1mdaL1 CYS 23 HA 0.34 0.19 0.50 -0.75 4.58 4.85 1mdaL1 CYS 23 HB2 0.17 0.03 0.01 -0.04 2.97 3.14 1mdaL1 CYS 23 HB3 0.21 0.05 0.03 -0.04 2.97 3.22 1mdaL1 ASP 24 H 0.17 -0.01 -0.23 -0.55 8.40 7.78 1mdaL1 ASP 24 HA -0.12 0.31 0.85 -0.75 4.63 4.92 1mdaL1 ASP 24 HB2 -0.39 0.35 0.24 -0.04 2.71 2.86 1mdaL1 ASP 24 HB3 -0.07 0.05 0.04 -0.04 2.70 2.69 1mdaL1 TYR 25 H 0.39 0.17 -0.63 -0.55 8.29 7.67 1mdaL1 TYR 25 HA 0.04 -0.00 0.52 -0.75 4.56 4.37 1mdaL1 TYR 25 HB2 0.01 -0.25 0.07 -0.04 3.06 2.85 1mdaL1 TYR 25 HB3 -0.25 0.21 0.05 -0.04 2.98 2.95 1mdaL1 TYR 25 HD2 -0.74 -0.07 -0.05 -0.04 7.15 6.26 1mdaL1 TYR 25 HE2 -0.14 0.06 -0.03 -0.04 6.85 6.70 1mdaL1 TRP 26 H -0.29 0.66 0.41 -0.55 7.97 8.22 1mdaL1 TRP 26 HA 0.13 0.08 0.32 -0.75 4.62 4.39 1mdaL1 TRP 26 HB2 -0.12 0.10 0.14 -0.04 3.23 3.30 1mdaL1 TRP 26 HB3 -0.44 -0.00 0.22 -0.04 3.23 2.97 1mdaL1 TRP 26 HD1 0.11 0.04 -0.40 -0.04 7.22 6.92 1mdaL1 TRP 26 HE1 0.09 0.13 -0.39 -0.04 10.20 9.99 1mdaL1 TRP 26 HE3 -0.33 -0.05 0.05 -0.04 7.59 7.23 1mdaL1 TRP 26 HZ2 -0.38 0.02 -0.06 -0.04 7.44 6.98 1mdaL1 TRP 26 HZ3 -0.09 -0.02 0.00 -0.04 7.13 6.98 1mdaL1 TRP 26 HH2 -0.37 -0.01 -0.02 -0.04 7.19 6.75 1mdaL1 ARG 27 H -1.64 0.04 -0.12 -0.55 8.46 6.19 1mdaL1 ARG 27 HA -1.04 0.12 0.44 -0.75 4.34 3.10 1mdaL1 ARG 27 HB2 -0.42 -0.04 -0.00 -0.04 1.90 1.40 1mdaL1 ARG 27 HB3 -0.47 0.10 0.06 -0.04 1.80 1.45 1mdaL1 ARG 27 HG2 -2.08 0.02 -0.04 -0.04 1.67 -0.47 1mdaL1 ARG 27 HG3 -2.26 -0.10 0.02 -0.04 1.67 -0.72 1mdaL1 ARG 27 HD2 -0.28 -0.00 0.04 -0.04 3.22 2.94 1mdaL1 ARG 27 HD3 -0.44 0.13 0.02 -0.04 3.22 2.90 1mdaL1 HIS 28 H -0.07 0.44 -0.47 -0.55 8.41 7.76 1mdaL1 HIS 28 HA 0.20 0.17 0.69 -0.75 4.63 4.93 1mdaL1 HIS 28 HB2 0.27 0.16 -0.02 -0.04 3.26 3.63 1mdaL1 HIS 28 HB3 0.08 -0.06 0.09 -0.04 3.20 3.27 1mdaL1 HIS 28 HD2 0.24 0.14 -0.00 -0.04 6.97 7.31 1mdaL1 HIS 28 HE1 0.10 -0.03 -0.01 -0.04 7.75 7.76 1mdaL1 CYS 29 H 0.07 0.30 -0.52 -0.55 8.50 7.80 1mdaL1 CYS 29 HA -1.14 0.05 0.26 -0.75 4.58 3.01 1mdaL1 CYS 29 HB2 -0.69 -0.09 0.15 -0.04 2.97 2.30 1mdaL1 CYS 29 HB3 0.05 0.13 0.10 -0.04 2.97 3.21 1mdaL1 SER 30 H -0.24 0.06 -0.83 -0.55 8.46 6.91 1mdaL1 SER 30 HA -0.31 0.08 0.18 -0.75 4.49 3.70 1mdaL1 SER 30 HB2 -0.15 0.03 0.05 -0.04 3.95 3.83 1mdaL1 SER 30 HB3 -0.13 0.08 -0.18 -0.04 3.93 3.66 1mdaL1 ILE 31 H -0.37 0.29 -0.02 -0.55 8.25 7.60 1mdaL1 ILE 31 HA -0.56 0.20 0.75 -0.75 4.18 3.81 1mdaL1 ILE 31 HB -0.18 -0.01 -0.27 -0.04 1.89 1.39 1mdaL1 ILE 31 HG12 -0.14 0.28 0.10 -0.04 1.49 1.69 1mdaL1 ILE 31 HG13 -0.16 -0.10 -0.16 -0.04 1.21 0.75 1mdaL1 ILE 31 HG23 -0.20 -0.01 -0.15 -0.04 0.93 0.53 1mdaL1 ILE 31 HD13 -0.22 -0.02 -0.18 -0.04 0.88 0.42 1mdaL1 ALA 32 H -0.17 0.27 -0.01 -0.55 8.40 7.94 1mdaL1 ALA 32 HA -0.13 0.16 0.91 -0.75 4.34 4.52 1mdaL1 ALA 32 HB3 -0.16 0.02 0.08 -0.04 1.41 1.30 1mdaL1 GLY 33 H -0.09 0.70 0.23 -0.55 8.43 8.73 1mdaL1 GLY 33 HA2 -0.07 -0.02 0.21 -0.51 4.01 3.63 1mdaL1 GLY 33 HA3 0.07 0.14 0.99 -0.51 4.01 4.70 1mdaL1 ASN 34 H 0.22 0.26 0.17 -0.55 8.53 8.63 1mdaL1 ASN 34 HA -0.02 0.34 0.85 -0.75 4.76 5.18 1mdaL1 ASN 34 HB2 -0.09 0.06 -0.08 -0.04 2.88 2.72 1mdaL1 ASN 34 HB3 -0.06 -0.05 -0.15 -0.04 2.79 2.48 1mdaL1 ASN 34 HD21 -0.01 -0.01 -0.20 -0.04 7.03 6.77 1mdaL1 ASN 34 HD22 -0.03 -0.02 -0.47 -0.04 7.74 7.19 1mdaL1 ILE 35 H -0.06 0.37 0.19 -0.55 8.25 8.20 1mdaL1 ILE 35 HA -0.09 0.25 0.64 -0.75 4.18 4.22 1mdaL1 ILE 35 HB -0.05 -0.06 0.21 -0.04 1.89 1.95 1mdaL1 ILE 35 HG12 -0.41 0.04 -0.09 -0.04 1.49 0.99 1mdaL1 ILE 35 HG13 -0.13 0.12 0.02 -0.04 1.21 1.18 1mdaL1 ILE 35 HG23 -0.02 -0.02 0.03 -0.04 0.93 0.88 1mdaL1 ILE 35 HD13 -0.02 0.06 -0.22 -0.04 0.88 0.67 1mdaL1 CYS 36 H -0.03 0.44 0.22 -0.55 8.50 8.59 1mdaL1 CYS 36 HA -0.05 0.09 0.41 -0.75 4.58 4.27 1mdaL1 CYS 36 HB2 -0.01 0.24 0.02 -0.04 2.97 3.19 1mdaL1 CYS 36 HB3 -0.01 -0.05 0.08 -0.04 2.97 2.94 1mdaL1 ASP 37 H -0.01 0.16 -0.29 -0.55 8.40 7.71 1mdaL1 ASP 37 HA -0.01 0.23 -0.04 -0.75 4.63 4.06 1mdaL1 ASP 37 HB2 -0.01 -0.03 -0.15 -0.04 2.71 2.48 1mdaL1 ASP 37 HB3 -0.01 0.04 -0.13 -0.04 2.70 2.56 1mdaL1 CYS 38 H -0.02 0.19 -0.61 -0.55 8.50 7.51 1mdaL1 CYS 38 HA -0.01 0.15 0.50 -0.75 4.58 4.47 1mdaL1 CYS 38 HB2 -0.03 0.12 0.10 -0.04 2.97 3.11 1mdaL1 CYS 38 HB3 -0.01 -0.00 0.14 -0.04 2.97 3.06 1mdaL1 SER 39 H -0.01 0.36 -0.35 -0.55 8.46 7.92 1mdaL1 SER 39 HA 0.03 0.23 0.88 -0.75 4.49 4.88 1mdaL1 SER 39 HB2 0.15 0.05 0.16 -0.04 3.95 4.27 1mdaL1 SER 39 HB3 -0.03 -0.08 -0.09 -0.04 3.93 3.68 1mdaL1 ALA 40 H 0.01 0.21 -0.19 -0.55 8.40 7.88 1mdaL1 ALA 40 HA -0.00 0.05 0.31 -0.75 4.34 3.95 1mdaL1 ALA 40 HB3 -0.00 0.06 0.22 -0.04 1.41 1.64 1mdaL1 GLY 41 H -0.00 0.41 -0.10 -0.55 8.43 8.18 1mdaL1 GLY 41 HA2 -0.02 0.17 0.35 -0.51 4.01 3.99 1mdaL1 GLY 41 HA3 -0.02 0.02 0.20 -0.51 4.01 3.70 1mdaL1 SER 42 H -0.01 0.80 0.18 -0.55 8.46 8.88 1mdaL1 SER 42 HA -0.01 0.17 0.52 -0.75 4.49 4.41 1mdaL1 SER 42 HB2 -0.01 -0.09 0.17 -0.04 3.95 3.97 1mdaL1 SER 42 HB3 -0.01 0.20 -0.06 -0.04 3.93 4.02 1mdaL1 LEU 43 H -0.01 0.20 0.12 -0.55 8.37 8.13 1mdaL1 LEU 43 HA 0.03 0.07 0.49 -0.75 4.35 4.19 1mdaL1 LEU 43 HB2 -0.03 0.01 0.12 -0.04 1.64 1.70 1mdaL1 LEU 43 HB3 -0.02 0.00 0.14 -0.04 1.64 1.72 1mdaL1 LEU 43 HG -0.03 -0.02 0.03 -0.04 1.64 1.58 1mdaL1 LEU 43 HD13 -0.02 0.02 -0.18 -0.04 0.93 0.71 1mdaL1 LEU 43 HD23 0.10 0.00 0.09 -0.04 0.89 1.04 1mdaL1 THR 44 H -0.01 -0.04 -0.35 -0.55 8.28 7.34 1mdaL1 THR 44 HA -0.01 0.19 0.89 -0.75 4.39 4.70 1mdaL1 THR 44 HB -0.02 0.07 0.10 -0.04 4.32 4.43 1mdaL1 THR 44 HG23 -0.03 -0.02 -0.34 -0.04 1.22 0.79 1mdaL1 SER 45 H -0.01 0.06 -0.16 -0.55 8.46 7.81 1mdaL1 SER 45 HA -0.01 0.25 0.89 -0.75 4.49 4.86 1mdaL1 SER 45 HB2 -0.01 -0.07 -0.04 -0.04 3.95 3.79 1mdaL1 SER 45 HB3 -0.02 0.13 0.04 -0.04 3.93 4.04 1mdaL1 CYS 46 H -0.03 0.15 0.09 -0.55 8.50 8.16 1mdaL1 CYS 46 HA -0.03 0.09 0.70 -0.75 4.58 4.59 1mdaL1 CYS 46 HB2 -0.05 -0.01 -0.04 -0.04 2.97 2.83 1mdaL1 CYS 46 HB3 -0.08 0.11 -0.11 -0.04 2.97 2.85 1mdaL1 PRO 47 HA -0.06 0.28 0.16 -0.51 4.44 4.31 1mdaL1 PRO 47 HB2 -0.21 0.11 -0.09 -0.04 2.28 2.04 1mdaL1 PRO 47 HB3 -0.05 0.13 -0.13 -0.04 2.02 1.93 1mdaL1 PRO 47 HG2 0.00 0.02 -0.07 -0.04 2.03 1.95 1mdaL1 PRO 47 HG3 0.03 -0.07 -0.15 -0.04 2.03 1.80 1mdaL1 PRO 47 HD2 -0.07 0.05 0.06 -0.04 3.68 3.68 1mdaL1 PRO 47 HD3 -0.02 0.06 0.16 -0.04 3.65 3.81 1mdaL1 PRO 48 HA -0.07 0.05 0.48 -0.51 4.44 4.39 1mdaL1 PRO 48 HB2 -0.03 0.02 -0.04 -0.04 2.28 2.18 1mdaL1 PRO 48 HB3 -0.03 0.00 0.12 -0.04 2.02 2.07 1mdaL1 PRO 48 HG2 -0.03 0.03 0.07 -0.04 2.03 2.06 1mdaL1 PRO 48 HG3 -0.02 0.03 0.09 -0.04 2.03 2.09 1mdaL1 PRO 48 HD2 -0.06 0.12 0.19 -0.04 3.68 3.89 1mdaL1 PRO 48 HD3 -0.04 0.23 0.19 -0.04 3.65 3.98 1mdaL1 GLY 49 H -0.05 0.12 0.16 -0.55 8.43 8.11 1mdaL1 GLY 49 HA2 0.00 -0.03 0.34 -0.51 4.01 3.80 1mdaL1 GLY 49 HA3 0.03 0.06 0.38 -0.51 4.01 3.97 1mdaL1 THR 50 H -0.21 0.18 -0.68 -0.55 8.28 7.02 1mdaL1 THR 50 HA -0.22 0.19 0.74 -0.75 4.39 4.34 1mdaL1 THR 50 HB -0.56 0.12 -0.29 -0.04 4.32 3.56 1mdaL1 THR 50 HG23 -0.15 0.02 -0.22 -0.04 1.22 0.83 1mdaL1 LEU 51 H -0.07 0.84 0.34 -0.55 8.37 8.94 1mdaL1 LEU 51 HA -0.03 0.16 0.99 -0.75 4.35 4.71 1mdaL1 LEU 51 HB2 -0.00 -0.07 0.11 -0.04 1.64 1.64 1mdaL1 LEU 51 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.62 1mdaL1 LEU 51 HG -0.01 0.12 -0.16 -0.04 1.64 1.55 1mdaL1 LEU 51 HD13 0.01 -0.11 0.05 -0.04 0.93 0.84 1mdaL1 LEU 51 HD23 -0.00 0.06 -0.17 -0.04 0.89 0.73 1mdaL1 VAL 52 H -0.01 0.13 0.12 -0.55 8.24 7.93 1mdaL1 VAL 52 HA -0.00 0.13 0.67 -0.75 4.13 4.17 1mdaL1 VAL 52 HB -0.00 0.00 0.07 -0.04 2.12 2.15 1mdaL1 VAL 52 HG13 -0.00 0.06 -0.03 -0.04 0.97 0.95 1mdaL1 VAL 52 HG23 -0.02 -0.03 0.02 -0.04 0.95 0.88 1mdaL1 ALA 53 H 0.03 0.51 0.31 -0.55 8.40 8.70 1mdaL1 ALA 53 HA 0.05 0.24 0.33 -0.75 4.34 4.21 1mdaL1 ALA 53 HB3 0.08 -0.08 0.01 -0.04 1.41 1.38 1mdaL1 SER 54 H 0.10 0.30 -0.02 -0.55 8.46 8.29 1mdaL1 SER 54 HA 0.02 0.12 0.75 -0.75 4.49 4.63 1mdaL1 SER 54 HB2 0.08 0.28 0.32 -0.04 3.95 4.59 1mdaL1 SER 54 HB3 0.04 -0.07 -0.00 -0.04 3.93 3.86 1mdaL1 GLY 55 H 0.18 0.07 0.16 -0.55 8.43 8.29 1mdaL1 GLY 55 HA2 -0.02 0.07 0.45 -0.51 4.01 4.00 1mdaL1 GLY 55 HA3 0.30 -0.13 0.32 -0.51 4.01 3.99 1mdaL1 SER 56 H -0.63 0.29 0.11 -0.55 8.46 7.68 1mdaL1 SER 56 HA -0.34 0.23 0.28 -0.75 4.49 3.91 1mdaL1 SER 56 HB2 -0.14 -0.02 -0.41 -0.04 3.95 3.33 1mdaL1 SER 56 HB3 -0.11 0.16 -0.44 -0.04 3.93 3.50 1mdaL1 VAL 58 HA -0.01 0.14 0.44 -0.75 4.13 3.94 1mdaL1 VAL 58 HB -0.01 -0.11 -0.05 -0.04 2.12 1.91 1mdaL1 VAL 58 HG13 -0.08 -0.02 -0.13 -0.04 0.97 0.71 1mdaL1 VAL 58 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1mdaL1 GLY 59 H 0.01 0.30 0.22 -0.55 8.43 8.42 1mdaL1 GLY 59 HA2 0.09 0.18 0.67 -0.51 4.01 4.44 1mdaL1 GLY 59 HA3 0.21 0.02 0.22 -0.51 4.01 3.95 1mdaL1 SER 60 H 0.07 0.27 0.09 -0.55 8.46 8.33 1mdaL1 SER 60 HA 0.11 0.20 0.89 -0.75 4.49 4.94 1mdaL1 SER 60 HB2 0.06 -0.00 0.03 -0.04 3.95 3.99 1mdaL1 SER 60 HB3 0.07 0.00 0.18 -0.04 3.93 4.14 1mdaL1 CYS 61 H 0.21 0.49 0.21 -0.55 8.50 8.86 1mdaL1 CYS 61 HA 0.30 0.15 0.99 -0.75 4.58 5.27 1mdaL1 CYS 61 HB2 0.28 -0.05 0.04 -0.04 2.97 3.20 1mdaL1 CYS 61 HB3 0.41 0.19 0.04 -0.04 2.97 3.57 1mdaL1 TYR 62 H 0.52 0.17 0.15 -0.55 8.29 8.58 1mdaL1 TYR 62 HA 0.11 0.08 0.61 -0.75 4.56 4.61 1mdaL1 TYR 62 HB2 0.13 -0.01 -0.02 -0.04 3.06 3.12 1mdaL1 TYR 62 HB3 0.20 -0.01 0.08 -0.04 2.98 3.20 1mdaL1 TYR 62 HD2 0.01 -0.06 -0.27 -0.04 7.15 6.79 1mdaL1 TYR 62 HE2 -0.04 0.06 -0.21 -0.04 6.85 6.61 1mdaL1 ASN 63 H -0.63 0.52 0.14 -0.55 8.53 8.02 1mdaL1 ASN 63 HA -1.52 0.01 0.58 -0.75 4.76 3.07 1mdaL1 ASN 63 HB2 -1.13 0.00 0.15 -0.04 2.88 1.85 1mdaL1 ASN 63 HB3 -0.63 0.29 0.32 -0.04 2.79 2.74 1mdaL1 ASN 63 HD21 -0.63 -0.09 0.04 -0.04 7.03 6.31 1mdaL1 ASN 63 HD22 -0.47 0.06 0.06 -0.04 7.74 7.34 1mdaL1 PRO 64 HA -0.21 0.10 0.28 -0.51 4.44 4.10 1mdaL1 PRO 64 HB2 -0.08 -0.04 -0.11 -0.04 2.28 2.01 1mdaL1 PRO 64 HB3 -0.01 0.08 -0.00 -0.04 2.02 2.04 1mdaL1 PRO 64 HG2 -0.07 -0.17 -0.18 -0.04 2.03 1.57 1mdaL1 PRO 64 HG3 -0.03 0.13 -0.30 -0.04 2.03 1.79 1mdaL1 PRO 64 HD2 -0.44 -0.00 0.13 -0.04 3.68 3.32 1mdaL1 PRO 64 HD3 -0.25 0.37 0.24 -0.04 3.65 3.97 1mdaL1 PRO 65 HA -0.10 0.08 0.43 -0.51 4.44 4.34 1mdaL1 PRO 65 HB2 -0.16 -0.12 0.13 -0.04 2.28 2.09 1mdaL1 PRO 65 HB3 -0.09 0.02 0.06 -0.04 2.02 1.97 1mdaL1 PRO 65 HG2 -0.14 0.02 0.06 -0.04 2.03 1.93 1mdaL1 PRO 65 HG3 -0.09 0.02 0.02 -0.04 2.03 1.93 1mdaL1 PRO 65 HD2 -0.48 0.08 -0.04 -0.04 3.68 3.20 1mdaL1 PRO 65 HD3 -0.22 0.05 0.05 -0.04 3.65 3.48 1mdaL1 ASP 66 H -0.23 0.07 -0.01 -0.55 8.40 7.69 1mdaL1 ASP 66 HA -0.10 0.15 0.67 -0.75 4.63 4.59 1mdaL1 ASP 66 HB2 -0.06 0.02 0.06 -0.04 2.71 2.69 1mdaL1 ASP 66 HB3 -0.07 -0.03 0.07 -0.04 2.70 2.62 1mdaL1 PRO 67 HA -0.52 0.57 0.50 -0.51 4.44 4.47 1mdaL1 PRO 67 HB2 0.12 -0.06 0.23 -0.04 2.28 2.52 1mdaL1 PRO 67 HB3 0.05 0.08 0.07 -0.04 2.02 2.18 1mdaL1 PRO 67 HG2 -0.01 -0.05 0.08 -0.04 2.03 2.01 1mdaL1 PRO 67 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 1mdaL1 PRO 67 HD2 -0.07 -0.00 0.08 -0.04 3.68 3.65 1mdaL1 PRO 67 HD3 -0.07 0.25 0.30 -0.04 3.65 4.09 1mdaL1 ASN 68 H -0.29 0.53 -0.04 -0.55 8.53 8.18 1mdaL1 ASN 68 HA -0.03 0.21 0.88 -0.75 4.76 5.07 1mdaL1 ASN 68 HB2 -0.17 0.01 0.18 -0.04 2.88 2.85 1mdaL1 ASN 68 HB3 -0.10 0.03 -0.10 -0.04 2.79 2.58 1mdaL1 ASN 68 HD21 -0.87 -0.10 -0.10 -0.04 7.03 5.91 1mdaL1 ASN 68 HD22 -0.63 0.30 -0.08 -0.04 7.74 7.28 1mdaL1 LYS 69 H -0.02 0.10 0.13 -0.55 8.42 8.08 1mdaL1 LYS 69 HA 0.16 0.28 0.85 -0.75 4.32 4.86 1mdaL1 LYS 69 HB2 0.06 -0.01 -0.08 -0.04 1.87 1.80 1mdaL1 LYS 69 HB3 0.17 0.03 -0.30 -0.04 1.79 1.65 1mdaL1 LYS 69 HG2 0.39 -0.05 -0.20 -0.04 1.46 1.57 1mdaL1 LYS 69 HG3 0.20 -0.04 -0.03 -0.04 1.46 1.56 1mdaL1 LYS 69 HD2 0.11 -0.02 -0.07 -0.04 1.69 1.67 1mdaL1 LYS 69 HD3 0.09 -0.01 -0.08 -0.04 1.68 1.64 1mdaL1 LYS 69 HE2 0.17 0.07 -0.37 -0.04 2.99 2.82 1mdaL1 LYS 69 HE3 0.20 -0.07 -0.10 -0.04 2.99 2.97 1mdaL1 TYR 70 H 0.38 0.70 0.37 -0.55 8.29 9.19 1mdaL1 TYR 70 HA 0.09 0.11 0.91 -0.75 4.56 4.91 1mdaL1 TYR 70 HB2 0.37 -0.02 0.05 -0.04 3.06 3.41 1mdaL1 TYR 70 HB3 0.15 0.04 0.10 -0.04 2.98 3.23 1mdaL1 TYR 70 HD2 0.09 0.07 -0.05 -0.04 7.15 7.22 1mdaL1 TYR 70 HE2 -0.14 0.01 -0.03 -0.04 6.85 6.65 1mdaL1 ILE 71 H 0.15 0.31 0.06 -0.55 8.25 8.22 1mdaL1 ILE 71 HA 0.06 0.31 0.99 -0.75 4.18 4.78 1mdaL1 ILE 71 HB 0.04 -0.14 -0.01 -0.04 1.89 1.74 1mdaL1 ILE 71 HG12 0.04 -0.00 -0.12 -0.04 1.49 1.36 1mdaL1 ILE 71 HG13 0.02 -0.03 -0.09 -0.04 1.21 1.06 1mdaL1 ILE 71 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.70 1mdaL1 ILE 71 HD13 0.01 0.08 -0.18 -0.04 0.88 0.75 1mdaL1 THR 72 H -0.05 0.64 0.36 -0.55 8.28 8.69 1mdaL1 THR 72 HA -0.20 0.15 0.84 -0.75 4.39 4.43 1mdaL1 THR 72 HB -0.36 0.00 0.15 -0.04 4.32 4.07 1mdaL1 THR 72 HG23 -0.84 0.06 -0.24 -0.04 1.22 0.16 1mdaL1 ALA 73 H -0.22 0.53 0.19 -0.55 8.40 8.36 1mdaL1 ALA 73 HA -0.18 0.20 0.96 -0.75 4.34 4.56 1mdaL1 ALA 73 HB3 -0.11 -0.01 0.02 -0.04 1.41 1.27 1mdaL1 TYR 74 H -0.09 0.27 0.02 -0.55 8.29 7.93 1mdaL1 TYR 74 HA 0.01 0.29 0.47 -0.75 4.56 4.57 1mdaL1 TYR 74 HB2 0.05 0.01 0.17 -0.04 3.06 3.26 1mdaL1 TYR 74 HB3 0.06 -0.04 0.01 -0.04 2.98 2.96 1mdaL1 TYR 74 HD2 0.01 0.10 -0.11 -0.04 7.15 7.11 1mdaL1 TYR 74 HE2 0.01 0.02 -0.14 -0.04 6.85 6.70 1mdaL1 ARG 75 H 0.04 0.28 0.36 -0.55 8.46 8.59 1mdaL1 ARG 75 HA 0.08 0.22 0.90 -0.75 4.34 4.80 1mdaL1 ARG 75 HB2 0.01 -0.05 0.10 -0.04 1.90 1.92 1mdaL1 ARG 75 HB3 0.04 -0.00 -0.04 -0.04 1.80 1.76 1mdaL1 ARG 75 HG2 0.01 0.45 -0.15 -0.04 1.67 1.94 1mdaL1 ARG 75 HG3 -0.03 -0.10 -0.24 -0.04 1.67 1.26 1mdaL1 ARG 75 HD2 0.01 0.24 -0.09 -0.04 3.22 3.33 1mdaL1 ARG 75 HD3 -0.01 0.03 -0.24 -0.04 3.22 2.96 1mdaL1 ASP 76 H 0.15 0.33 0.29 -0.55 8.40 8.62 1mdaL1 ASP 76 HA 0.11 0.24 1.21 -0.75 4.63 5.44 1mdaL1 ASP 76 HB2 0.16 0.18 0.11 -0.04 2.71 3.11 1mdaL1 ASP 76 HB3 0.13 -0.07 0.09 -0.04 2.70 2.81 1mdaL1 CYS 77 H -0.04 0.44 0.27 -0.55 8.50 8.61 1mdaL1 CYS 77 HA -0.02 0.20 0.70 -0.75 4.58 4.71 1mdaL1 CYS 77 HB2 -0.04 -0.12 0.05 -0.04 2.97 2.82 1mdaL1 CYS 77 HB3 -0.08 0.02 -0.11 -0.04 2.97 2.76 1mdaL1 CYS 78 H -0.03 1.14 0.43 -0.55 8.50 9.49 1mdaL1 CYS 78 HA -0.02 0.27 1.11 -0.75 4.58 5.19 1mdaL1 CYS 78 HB2 -0.00 -0.12 -0.09 -0.04 2.97 2.72 1mdaL1 CYS 78 HB3 0.01 -0.13 -0.14 -0.04 2.97 2.66 1mdaL1 GLY 79 H 0.03 0.29 0.26 -0.55 8.43 8.47 1mdaL1 GLY 79 HA2 0.05 -0.09 0.37 -0.51 4.01 3.82 1mdaL1 GLY 79 HA3 0.06 0.15 0.86 -0.51 4.01 4.57 1mdaL1 TYR 80 H 0.11 0.18 0.01 -0.55 8.29 8.04 1mdaL1 TYR 80 HA -0.06 0.15 0.65 -0.75 4.56 4.55 1mdaL1 TYR 80 HB2 -0.34 -0.06 -0.18 -0.04 3.06 2.44 1mdaL1 TYR 80 HB3 -0.15 0.16 0.01 -0.04 2.98 2.96 1mdaL1 TYR 80 HD2 -0.25 0.04 -0.29 -0.04 7.15 6.62 1mdaL1 TYR 80 HE2 -0.11 0.03 -0.05 -0.04 6.85 6.68 1mdaL1 ASN 81 H 0.11 0.13 0.08 -0.55 8.53 8.30 1mdaL1 ASN 81 HA 0.09 0.13 0.71 -0.75 4.76 4.93 1mdaL1 ASN 81 HB2 0.02 -0.04 0.04 -0.04 2.88 2.85 1mdaL1 ASN 81 HB3 0.05 0.06 0.04 -0.04 2.79 2.90 1mdaL1 ASN 81 HD21 0.02 -0.03 0.02 -0.04 7.03 7.00 1mdaL1 ASN 81 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 1mdaL1 VAL 82 H 0.08 0.03 0.16 -0.55 8.24 7.96 1mdaL1 VAL 82 HA -0.03 0.12 0.40 -0.75 4.13 3.87 1mdaL1 VAL 82 HB 0.04 -0.14 0.04 -0.04 2.12 2.02 1mdaL1 VAL 82 HG13 0.24 0.01 -0.03 -0.04 0.97 1.15 1mdaL1 VAL 82 HG23 0.05 -0.00 0.05 -0.04 0.95 1.00 1mdaL1 SER 83 H -0.32 0.33 0.25 -0.55 8.46 8.17 1mdaL1 SER 83 HA 0.00 0.16 0.50 -0.75 4.49 4.41 1mdaL1 SER 83 HB2 -0.17 0.05 0.08 -0.04 3.95 3.87 1mdaL1 SER 83 HB3 -0.80 0.17 0.14 -0.04 3.93 3.41 1mdaL1 GLY 84 H -0.05 0.03 -0.22 -0.55 8.43 7.65 1mdaL1 GLY 84 HA2 -0.00 -0.01 0.20 -0.51 4.01 3.69 1mdaL1 GLY 84 HA3 -0.00 0.14 0.38 -0.51 4.01 4.02 1mdaL1 ARG 85 H -0.05 -0.05 -0.52 -0.55 8.46 7.29 1mdaL1 ARG 85 HA -0.01 0.25 0.79 -0.75 4.34 4.61 1mdaL1 ARG 85 HB2 -0.03 -0.10 0.02 -0.04 1.90 1.75 1mdaL1 ARG 85 HB3 -0.01 0.02 0.05 -0.04 1.80 1.81 1mdaL1 ARG 85 HG2 -0.00 0.03 -0.24 -0.04 1.67 1.42 1mdaL1 ARG 85 HG3 -0.01 0.01 -0.15 -0.04 1.67 1.48 1mdaL1 ARG 85 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1mdaL1 ARG 85 HD3 0.00 0.45 0.13 -0.04 3.22 3.76 1mdaL1 CYS 86 H -0.03 0.12 0.09 -0.55 8.50 8.14 1mdaL1 CYS 86 HA -0.00 0.18 0.74 -0.75 4.58 4.75 1mdaL1 CYS 86 HB2 -0.02 -0.18 0.29 -0.04 2.97 3.02 1mdaL1 CYS 86 HB3 0.01 0.18 0.11 -0.04 2.97 3.23 1mdaL1 ALA 87 H -0.00 0.46 0.16 -0.55 8.40 8.48 1mdaL1 ALA 87 HA -0.01 0.07 0.29 -0.75 4.34 3.93 1mdaL1 ALA 87 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1mdaL1 CYS 88 H -0.02 0.88 0.43 -0.55 8.50 9.23 1mdaL1 CYS 88 HA 0.01 0.18 1.07 -0.75 4.58 5.08 1mdaL1 CYS 88 HB2 -0.06 -0.04 -0.21 -0.04 2.97 2.62 1mdaL1 CYS 88 HB3 0.01 0.01 -0.10 -0.04 2.97 2.85 1mdaL1 LEU 89 H -0.01 0.20 0.09 -0.55 8.37 8.11 1mdaL1 LEU 89 HA -0.10 0.35 1.01 -0.75 4.35 4.86 1mdaL1 LEU 89 HB2 -0.05 -0.08 -0.10 -0.04 1.64 1.37 1mdaL1 LEU 89 HB3 -0.04 -0.03 0.08 -0.04 1.64 1.61 1mdaL1 LEU 89 HG -0.09 -0.04 0.09 -0.04 1.64 1.55 1mdaL1 LEU 89 HD13 -0.06 -0.03 -0.07 -0.04 0.93 0.73 1mdaL1 LEU 89 HD23 -0.11 0.05 -0.10 -0.04 0.89 0.70 1mdaL1 ASN 90 H -0.16 0.78 0.23 -0.55 8.53 8.83 1mdaL1 ASN 90 HA -0.14 0.15 0.93 -0.75 4.76 4.94 1mdaL1 ASN 90 HB2 -0.38 -0.02 -0.16 -0.04 2.88 2.27 1mdaL1 ASN 90 HB3 -0.66 -0.06 0.03 -0.04 2.79 2.06 1mdaL1 ASN 90 HD21 0.25 0.12 0.03 -0.04 7.03 7.38 1mdaL1 ASN 90 HD22 -0.15 0.74 0.06 -0.04 7.74 8.35 1mdaL1 THR 91 H -0.23 0.09 0.15 -0.55 8.28 7.75 1mdaL1 THR 91 HA -0.15 0.28 0.91 -0.75 4.39 4.68 1mdaL1 THR 91 HB -0.07 -0.11 0.18 -0.04 4.32 4.28 1mdaL1 THR 91 HG23 -0.08 0.01 -0.32 -0.04 1.22 0.78 1mdaL1 GLU 92 H -0.31 0.66 0.25 -0.55 8.60 8.65 1mdaL1 GLU 92 HA -0.10 -0.09 0.53 -0.75 4.29 3.88 1mdaL1 GLU 92 HB2 -0.23 0.08 0.15 -0.04 2.09 2.06 1mdaL1 GLU 92 HB3 -0.08 0.00 0.04 -0.04 1.99 1.92 1mdaL1 GLU 92 HG2 -0.74 0.01 0.19 -0.04 2.34 1.76 1mdaL1 GLU 92 HG3 -0.63 -0.02 0.10 -0.04 2.34 1.75 1mdaL1 GLY 93 H -0.04 0.10 0.39 -0.55 8.43 8.34 1mdaL1 GLY 93 HA2 -0.01 -0.07 0.38 -0.51 4.01 3.80 1mdaL1 GLY 93 HA3 -0.00 0.05 0.54 -0.51 4.01 4.09 1mdaL1 GLU 94 H -0.05 0.26 -0.11 -0.55 8.60 8.16 1mdaL1 GLU 94 HA -0.02 0.35 0.52 -0.75 4.29 4.38 1mdaL1 GLU 94 HB2 -0.02 0.11 0.27 -0.04 2.09 2.41 1mdaL1 GLU 94 HB3 -0.06 -0.00 -0.01 -0.04 1.99 1.88 1mdaL1 GLU 94 HG2 -0.07 0.01 0.00 -0.04 2.34 2.25 1mdaL1 GLU 94 HG3 -0.06 -0.05 0.03 -0.04 2.34 2.22 1mdaL1 LEU 95 H -0.04 -0.06 -0.13 -0.55 8.37 7.58 1mdaL1 LEU 95 HA -0.09 -0.08 0.38 -0.75 4.35 3.81 1mdaL1 LEU 95 HB2 -0.03 0.25 -0.45 -0.04 1.64 1.37 1mdaL1 LEU 95 HB3 -0.11 0.10 -0.10 -0.04 1.64 1.49 1mdaL1 LEU 95 HG -0.05 -0.06 0.01 -0.04 1.64 1.49 1mdaL1 LEU 95 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 1mdaL1 LEU 95 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.85 1mdaL1 PRO 96 HA -0.14 0.06 0.26 -0.51 4.44 4.12 1mdaL1 PRO 96 HB2 -0.64 -0.07 -0.03 -0.04 2.28 1.49 1mdaL1 PRO 96 HB3 -0.14 0.00 0.10 -0.04 2.02 1.94 1mdaL1 PRO 96 HG2 -0.37 0.05 0.05 -0.04 2.03 1.72 1mdaL1 PRO 96 HG3 -0.11 0.04 0.05 -0.04 2.03 1.97 1mdaL1 PRO 96 HD2 -0.24 0.16 0.16 -0.04 3.68 3.72 1mdaL1 PRO 96 HD3 -0.12 0.07 0.14 -0.04 3.65 3.70 1mdaL1 VAL 97 H -0.09 0.12 0.10 -0.55 8.24 7.82 1mdaL1 VAL 97 HA -0.05 0.08 0.17 -0.75 4.13 3.58 1mdaL1 VAL 97 HB -0.03 0.00 0.12 -0.04 2.12 2.17 1mdaL1 VAL 97 HG13 0.06 -0.00 -0.17 -0.04 0.97 0.82 1mdaL1 VAL 97 HG23 -0.03 -0.00 0.10 -0.04 0.95 0.97 1mdaL1 TYR 98 H -0.26 0.02 -0.66 -0.55 8.29 6.84 1mdaL1 TYR 98 HA 0.02 0.06 0.65 -0.75 4.56 4.54 1mdaL1 TYR 98 HB2 0.02 0.03 0.15 -0.04 3.06 3.22 1mdaL1 TYR 98 HB3 0.01 -0.04 0.05 -0.04 2.98 2.96 1mdaL1 TYR 98 HD2 0.01 -0.01 0.03 -0.04 7.15 7.14 1mdaL1 TYR 98 HE2 0.01 -0.00 0.01 -0.04 6.85 6.82 1mdaL1 ASN 99 H 0.05 1.05 -1.04 -0.55 8.53 8.04 1mdaL1 ASN 99 HA 0.10 0.03 0.30 -0.75 4.76 4.43 1mdaL1 ASN 99 HB2 0.11 -0.07 -0.12 -0.04 2.88 2.76 1mdaL1 ASN 99 HB3 0.12 0.05 -0.03 -0.04 2.79 2.89 1mdaL1 ASN 99 HD21 0.12 -0.02 0.07 -0.04 7.03 7.15 1mdaL1 ASN 99 HD22 0.09 -0.02 0.04 -0.04 7.74 7.81 1mdaL1 LYS 100 H 0.28 0.09 0.16 -0.55 8.42 8.39 1mdaL1 LYS 100 HA 0.38 0.04 0.45 -0.75 4.32 4.43 1mdaL1 LYS 100 HB2 -0.01 0.11 0.22 -0.04 1.87 2.15 1mdaL1 LYS 100 HB3 0.07 -0.08 0.09 -0.04 1.79 1.84 1mdaL1 LYS 100 HG2 0.05 0.16 -0.42 -0.04 1.46 1.21 1mdaL1 LYS 100 HG3 0.02 -0.02 -0.12 -0.04 1.46 1.30 1mdaL1 LYS 100 HD2 0.05 -0.04 -0.12 -0.04 1.69 1.54 1mdaL1 LYS 100 HD3 0.09 -0.28 -0.49 -0.04 1.68 0.96 1mdaL1 LYS 100 HE2 0.06 -0.07 -0.12 -0.04 2.99 2.82 1mdaL1 LYS 100 HE3 0.05 0.26 -0.16 -0.04 2.99 3.10 1mdaL1 ASP 101 H 0.08 0.50 0.37 -0.55 8.40 8.80 1mdaL1 ASP 101 HA 0.07 0.32 0.72 -0.75 4.63 4.99 1mdaL1 ASP 101 HB2 0.02 -0.02 0.11 -0.04 2.71 2.78 1mdaL1 ASP 101 HB3 0.02 0.10 0.19 -0.04 2.70 2.97 1mdaL1 ALA 102 H 0.16 -0.23 -0.01 -0.55 8.40 7.77 1mdaL1 ALA 102 HA 0.02 0.26 0.51 -0.75 4.34 4.39 1mdaL1 ALA 102 HB3 0.06 -0.03 -0.14 -0.04 1.41 1.26 1mdaL1 ASN 103 H -0.01 0.18 0.10 -0.55 8.53 8.25 1mdaL1 ASN 103 HA 0.05 0.34 1.22 -0.75 4.76 5.62 1mdaL1 ASN 103 HB2 -0.06 -0.04 0.10 -0.04 2.88 2.84 1mdaL1 ASN 103 HB3 -0.00 0.18 -0.10 -0.04 2.79 2.82 1mdaL1 ASN 103 HD21 -0.15 0.23 -0.12 -0.04 7.03 6.95 1mdaL1 ASN 103 HD22 -0.19 0.41 -0.19 -0.04 7.74 7.72 1mdaL1 ASP 104 H -0.11 0.05 -0.11 -0.55 8.40 7.68 1mdaL1 ASP 104 HA -0.16 0.25 0.94 -0.75 4.63 4.91 1mdaL1 ASP 104 HB2 -0.12 -0.05 -0.00 -0.04 2.71 2.50 1mdaL1 ASP 104 HB3 -0.12 -0.00 0.09 -0.04 2.70 2.62 1mdaL1 ILE 105 H -0.29 0.07 -0.15 -0.55 8.25 7.33 1mdaL1 ILE 105 HA -0.34 -0.01 0.38 -0.75 4.18 3.46 1mdaL1 ILE 105 HB -1.06 0.18 0.04 -0.04 1.89 1.01 1mdaL1 ILE 105 HG12 -0.30 -0.01 0.01 -0.04 1.49 1.15 1mdaL1 ILE 105 HG13 -0.27 -0.12 -0.00 -0.04 1.21 0.79 1mdaL1 ILE 105 HG23 -1.08 -0.03 -0.37 -0.04 0.93 -0.59 1mdaL1 ILE 105 HD13 -0.27 0.03 0.04 -0.04 0.88 0.64 1mdaL1 ILE 106 H -0.29 0.09 0.12 -0.55 8.25 7.63 1mdaL1 ILE 106 HA -0.19 0.18 0.67 -0.75 4.18 4.08 1mdaL1 ILE 106 HB -0.04 0.01 0.02 -0.04 1.89 1.84 1mdaL1 ILE 106 HG12 -0.09 0.01 0.12 -0.04 1.49 1.48 1mdaL1 ILE 106 HG13 -0.20 -0.09 0.23 -0.04 1.21 1.10 1mdaL1 ILE 106 HG23 -0.16 0.01 0.05 -0.04 0.93 0.80 1mdaL1 ILE 106 HD13 -0.05 -0.02 -0.20 -0.04 0.88 0.57 1mdaL1 TRP 107 H 0.10 0.39 0.14 -0.55 7.97 8.05 1mdaL1 TRP 107 HA -0.01 -0.03 0.57 -0.75 4.62 4.40 1mdaL1 TRP 107 HB2 0.06 0.07 0.20 -0.04 3.23 3.52 1mdaL1 TRP 107 HB3 0.08 0.01 -0.21 -0.04 3.23 3.06 1mdaL1 TRP 107 HD1 0.05 0.08 0.04 -0.04 7.22 7.35 1mdaL1 TRP 107 HE1 0.03 0.25 -0.06 -0.04 10.20 10.38 1mdaL1 TRP 107 HE3 0.34 -0.12 0.01 -0.04 7.59 7.78 1mdaL1 TRP 107 HZ2 0.04 -0.08 0.07 -0.04 7.44 7.44 1mdaL1 TRP 107 HZ3 0.20 -0.06 0.04 -0.04 7.13 7.27 1mdaL1 TRP 107 HH2 0.07 -0.10 0.07 -0.04 7.19 7.19 1mdaL1 CYS 108 H -0.46 0.22 0.13 -0.55 8.50 7.84 1mdaL1 CYS 108 HA 0.03 0.28 0.99 -0.75 4.58 5.12 1mdaL1 CYS 108 HB2 -0.20 -0.05 -0.02 -0.04 2.97 2.66 1mdaL1 CYS 108 HB3 -0.08 0.52 0.31 -0.04 2.97 3.68 1mdaL1 PHE 109 H 0.05 0.07 0.07 -0.55 8.34 7.97 1mdaL1 PHE 109 HA 0.08 0.08 0.60 -0.75 4.62 4.63 1mdaL1 PHE 109 HB2 0.12 -0.04 0.23 -0.04 3.15 3.43 1mdaL1 PHE 109 HB3 0.08 0.04 0.09 -0.04 3.06 3.23 1mdaL1 PHE 109 HD2 0.23 -0.01 0.06 -0.04 7.28 7.52 1mdaL1 PHE 109 HE2 0.12 0.02 0.02 -0.04 7.38 7.50 1mdaL1 PHE 109 HZ -0.01 0.01 0.03 -0.04 7.32 7.31 1mdaL1 GLY 110 H 0.10 0.25 0.20 -0.55 8.43 8.43 1mdaL1 GLY 110 HA2 0.08 -0.05 0.33 -0.51 4.01 3.86 1mdaL1 GLY 110 HA3 0.07 0.13 0.67 -0.51 4.01 4.37 1mdaL1 GLY 111 H 0.04 0.15 0.09 -0.55 8.43 8.16 1mdaL1 GLY 111 HA2 0.02 0.16 0.17 -0.51 4.01 3.84 1mdaL1 GLY 111 HA3 0.02 -0.04 0.62 -0.51 4.01 4.10 1mdaL1 GLU 112 H 0.02 -0.10 0.23 -0.55 8.60 8.21 1mdaL1 GLU 112 HA 0.02 0.23 0.66 -0.75 4.29 4.44 1mdaL1 GLU 112 HB2 0.02 -0.06 0.15 -0.04 2.09 2.16 1mdaL1 GLU 112 HB3 0.02 0.04 0.01 -0.04 1.99 2.01 1mdaL1 GLU 112 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 1mdaL1 GLU 112 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 1mdaL1 ASP 113 H 0.02 -0.68 0.29 -0.55 8.40 7.49 1mdaL1 ASP 113 HA 0.04 0.06 0.21 -0.75 4.63 4.18 1mdaL1 ASP 113 HB2 0.02 0.22 0.09 -0.04 2.71 3.00 1mdaL1 ASP 113 HB3 0.02 -0.04 0.11 -0.04 2.70 2.76 1mdaL1 GLY 114 H 0.02 -0.58 0.21 -0.55 8.43 7.53 1mdaL1 GLY 114 HA2 0.01 -0.03 0.37 -0.51 4.01 3.85 1mdaL1 GLY 114 HA3 0.01 0.11 0.30 -0.51 4.01 3.92 1mdaL1 MET 115 H -0.00 0.14 0.29 -0.55 8.47 8.35 1mdaL1 MET 115 HA -0.09 0.21 0.83 -0.75 4.52 4.71 1mdaL1 MET 115 HB2 -0.01 -0.00 0.07 -0.04 2.15 2.17 1mdaL1 MET 115 HB3 -0.05 -0.02 0.13 -0.04 2.03 2.04 1mdaL1 MET 115 HG2 -0.01 0.15 -0.15 -0.04 2.63 2.59 1mdaL1 MET 115 HG3 -0.00 -0.03 -0.00 -0.04 2.56 2.49 1mdaL1 MET 115 HE3 -0.36 0.00 0.07 -0.04 2.10 1.76 1mdaL1 THR 116 H 0.01 -0.08 0.06 -0.55 8.28 7.72 1mdaL1 THR 116 HA 0.04 0.19 1.02 -0.75 4.39 4.88 1mdaL1 THR 116 HB 0.02 -0.00 0.04 -0.04 4.32 4.34 1mdaL1 THR 116 HG23 0.04 -0.07 0.08 -0.04 1.22 1.23 1mdaL1 TYR 117 H 0.15 0.13 0.15 -0.55 8.29 8.18 1mdaL1 TYR 117 HA 0.02 0.11 0.56 -0.75 4.56 4.50 1mdaL1 TYR 117 HB2 -0.03 0.03 0.05 -0.04 3.06 3.07 1mdaL1 TYR 117 HB3 -0.02 -0.04 0.13 -0.04 2.98 3.01 1mdaL1 TYR 117 HD2 -0.02 -0.03 -0.14 -0.04 7.15 6.92 1mdaL1 TYR 117 HE2 -0.02 -0.00 -0.13 -0.04 6.85 6.65 1mdaL1 HIS 118 H -0.42 0.27 0.33 -0.55 8.41 8.04 1mdaL1 HIS 118 HA -0.19 0.18 0.58 -0.75 4.63 4.44 1mdaL1 HIS 118 HB2 -0.05 -0.10 -0.22 -0.04 3.26 2.85 1mdaL1 HIS 118 HB3 -0.22 0.16 0.04 -0.04 3.20 3.13 1mdaL1 HIS 118 HD2 -0.19 -0.03 -0.20 -0.04 6.97 6.50 1mdaL1 HIS 118 HE1 0.08 0.02 -0.01 -0.04 7.75 7.80 1mdaL1 CYS 119 H -0.64 0.25 0.35 -0.55 8.50 7.92 1mdaL1 CYS 119 HA -0.34 0.13 0.80 -0.75 4.58 4.42 1mdaL1 CYS 119 HB2 0.10 0.00 -0.25 -0.04 2.97 2.78 1mdaL1 CYS 119 HB3 -0.06 -0.05 -0.10 -0.04 2.97 2.72 1mdaL1 SER 120 H -0.03 0.39 0.24 -0.55 8.46 8.52 1mdaL1 SER 120 HA 0.13 0.25 0.98 -0.75 4.49 5.10 1mdaL1 SER 120 HB2 0.10 0.02 0.05 -0.04 3.95 4.08 1mdaL1 SER 120 HB3 0.13 0.08 -0.08 -0.04 3.93 4.02 1mdaL1 ILE 121 H 0.09 0.91 0.33 -0.55 8.25 9.03 1mdaL1 ILE 121 HA 0.04 0.03 0.73 -0.75 4.18 4.23 1mdaL1 ILE 121 HB 0.03 0.07 -0.00 -0.04 1.89 1.95 1mdaL1 ILE 121 HG12 0.01 -0.02 -0.18 -0.04 1.49 1.26 1mdaL1 ILE 121 HG13 0.01 0.01 -0.30 -0.04 1.21 0.88 1mdaL1 ILE 121 HG23 0.01 -0.04 -0.05 -0.04 0.93 0.81 1mdaL1 ILE 121 HD13 -0.01 -0.04 -0.63 -0.04 0.88 0.17 1mdaL1 SER 122 H 0.04 0.52 0.23 -0.55 8.46 8.70 1mdaL1 SER 122 HA -0.04 0.29 1.03 -0.75 4.49 5.02 1mdaL1 SER 122 HB2 0.19 -0.08 0.09 -0.04 3.95 4.11 1mdaL1 SER 122 HB3 0.06 0.02 0.01 -0.04 3.93 3.98 1mdaL1 PRO 123 HA -0.08 -0.01 0.52 -0.51 4.44 4.36 1mdaL1 PRO 123 HB2 -0.06 0.09 -0.23 -0.04 2.28 2.04 1mdaL1 PRO 123 HB3 -0.04 -0.00 0.08 -0.04 2.02 2.02 1mdaL1 PRO 123 HG2 -0.09 0.10 0.12 -0.04 2.03 2.12 1mdaL1 PRO 123 HG3 -0.04 0.03 0.06 -0.04 2.03 2.03 1mdaL1 PRO 123 HD2 -0.12 0.29 -0.09 -0.04 3.68 3.72 1mdaL1 PRO 123 HD3 -0.03 -0.05 -0.28 -0.04 3.65 3.25 1mdaL1 VAL 124 H -0.08 0.08 0.17 -0.55 8.24 7.87 1mdaL1 VAL 124 HA -0.07 0.13 0.60 -0.75 4.13 4.04 1mdaL1 VAL 124 HB -0.10 0.00 0.07 -0.04 2.12 2.05 1mdaL1 VAL 124 HG13 -0.03 -0.01 0.08 -0.04 0.97 0.97 1mdaL1 VAL 124 HG23 0.06 -0.01 -0.03 -0.04 0.95 0.93 1mdaL1 SER 125 H -0.01 0.68 0.43 -0.55 8.46 9.01 1mdaL1 SER 125 HA -0.00 0.24 1.19 -0.75 4.49 5.16 1mdaL1 SER 125 HB2 -0.02 -0.05 0.12 -0.04 3.95 3.96 1mdaL1 SER 125 HB3 -0.05 0.02 -0.04 -0.04 3.93 3.82 1mdaL1 GLY 126 H 0.09 0.33 0.29 -0.55 8.43 8.58 1mdaL1 GLY 126 HA2 0.07 0.07 0.25 -0.51 4.01 3.89 1mdaL1 GLY 126 HA3 0.04 0.07 0.50 -0.51 4.01 4.12 1mdaL1 ALA 127 H 0.03 0.16 0.08 -0.55 8.40 8.12 1mdaL1 ALA 127 HA -0.02 0.19 0.87 -0.75 4.34 4.62 1mdaL1 ALA 127 HB3 -0.12 0.04 0.06 -0.04 1.41 1.35