============================================================================= 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. TRP 7 1.040 21.587 83.181 92.134 -99.200 -91.000 TRP6 7 1.020 23.201 81.503 92.121 -99.200 -91.000 TYR 19 0.840 25.571 77.162 84.267 -99.200 -91.000 TRP 20 1.040 22.220 80.099 83.265 -99.200 -91.000 TRP6 20 1.020 20.017 79.372 83.055 -99.200 -91.000 HIS 22 0.900 24.942 74.288 88.463 -99.200 -91.000 TYR 55 0.840 17.857 87.036 84.912 -99.200 -91.000 TYR 63 0.840 15.229 79.679 80.035 -99.200 -91.000 TYR 67 0.840 18.196 72.465 90.709 -99.200 -91.000 TYR 73 0.840 28.919 55.059 91.290 -99.200 -91.000 TYR 91 0.840 5.497 74.043 105.489 -99.200 -91.000 PHE 95 1.000 8.208 75.222 94.242 -99.200 -91.000 TRP 101 1.040 13.969 66.345 95.715 -99.200 -91.000 TRP6 101 1.020 11.836 65.524 96.405 -99.200 -91.000 PHE 103 1.000 11.558 59.723 97.156 -99.200 -91.000 TYR 112 0.840 23.536 64.084 96.168 -99.200 -91.000 HIS 113 0.900 28.530 60.125 92.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mafL1 VAL 7 HA 0.02 -0.17 0.20 -0.75 4.13 3.43 1mafL1 VAL 7 HB 0.02 -0.05 0.00 -0.04 2.12 2.05 1mafL1 VAL 7 HG13 0.02 -0.01 0.02 -0.04 0.97 0.96 1mafL1 VAL 7 HG23 0.01 0.00 -0.05 -0.04 0.95 0.88 1mafL1 ASP 8 H 0.02 0.05 0.05 -0.55 8.40 7.98 1mafL1 ASP 8 HA 0.02 -0.02 0.44 -0.75 4.63 4.32 1mafL1 ASP 8 HB2 0.02 -0.03 -0.05 -0.04 2.71 2.61 1mafL1 ASP 8 HB3 0.03 0.13 0.26 -0.04 2.70 3.09 1mafL1 PRO 9 HA 0.05 0.20 0.41 -0.51 4.44 4.60 1mafL1 PRO 9 HB2 0.03 0.04 0.00 -0.04 2.28 2.31 1mafL1 PRO 9 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 1mafL1 PRO 9 HG2 0.02 0.03 0.03 -0.04 2.03 2.07 1mafL1 PRO 9 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1mafL1 PRO 9 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 1mafL1 PRO 9 HD3 0.02 0.05 0.16 -0.04 3.65 3.84 1mafL1 ARG 10 H 0.03 -0.02 -0.42 -0.55 8.46 7.49 1mafL1 ARG 10 HA 0.04 0.28 0.90 -0.75 4.34 4.81 1mafL1 ARG 10 HB2 0.02 -0.06 0.02 -0.04 1.90 1.85 1mafL1 ARG 10 HB3 0.03 -0.00 0.13 -0.04 1.80 1.92 1mafL1 ARG 10 HG2 0.02 0.05 -0.04 -0.04 1.67 1.66 1mafL1 ARG 10 HG3 0.02 -0.05 -0.30 -0.04 1.67 1.30 1mafL1 ARG 10 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.18 1mafL1 ARG 10 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1mafL1 ALA 11 H 0.06 0.45 -0.34 -0.55 8.40 8.02 1mafL1 ALA 11 HA 0.05 0.05 0.71 -0.75 4.34 4.40 1mafL1 ALA 11 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 1mafL1 LYS 12 H 0.06 0.02 0.14 -0.55 8.42 8.08 1mafL1 LYS 12 HA 0.12 0.01 0.37 -0.75 4.32 4.07 1mafL1 LYS 12 HB2 0.06 -0.06 0.15 -0.04 1.87 1.99 1mafL1 LYS 12 HB3 0.06 0.01 0.05 -0.04 1.79 1.87 1mafL1 LYS 12 HG2 0.10 -0.03 0.06 -0.04 1.46 1.55 1mafL1 LYS 12 HG3 0.20 0.18 0.16 -0.04 1.46 1.97 1mafL1 LYS 12 HD2 0.08 -0.01 0.07 -0.04 1.69 1.79 1mafL1 LYS 12 HD3 0.09 -0.02 0.07 -0.04 1.68 1.77 1mafL1 LYS 12 HE2 0.08 -0.00 0.06 -0.04 2.99 3.08 1mafL1 LYS 12 HE3 0.19 0.01 0.10 -0.04 2.99 3.26 1mafL1 TRP 13 H 0.35 0.02 0.21 -0.55 7.97 8.01 1mafL1 TRP 13 HA 0.05 0.08 0.48 -0.75 4.62 4.47 1mafL1 TRP 13 HB2 0.05 0.04 0.16 -0.04 3.23 3.44 1mafL1 TRP 13 HB3 0.05 -0.06 0.18 -0.04 3.23 3.36 1mafL1 TRP 13 HD1 0.09 -0.04 -0.06 -0.04 7.22 7.17 1mafL1 TRP 13 HE1 0.17 -0.01 0.04 -0.04 10.20 10.35 1mafL1 TRP 13 HE3 0.06 0.05 0.04 -0.04 7.59 7.70 1mafL1 TRP 13 HZ2 0.10 0.03 -0.21 -0.04 7.44 7.31 1mafL1 TRP 13 HZ3 0.08 0.15 0.03 -0.04 7.13 7.35 1mafL1 TRP 13 HH2 0.11 0.07 -0.27 -0.04 7.19 7.06 1mafL1 GLN 14 H -0.82 0.14 0.04 -0.55 8.47 7.28 1mafL1 GLN 14 HA -0.31 0.10 0.68 -0.75 4.36 4.08 1mafL1 GLN 14 HB2 -0.17 -0.02 0.05 -0.04 2.15 1.97 1mafL1 GLN 14 HB3 -0.12 0.09 -0.17 -0.04 2.02 1.78 1mafL1 GLN 14 HG2 -0.18 -0.07 0.11 -0.04 2.40 2.22 1mafL1 GLN 14 HG3 -0.09 0.07 0.02 -0.04 2.39 2.35 1mafL1 GLN 14 HE21 0.21 0.02 0.04 -0.04 6.97 7.19 1mafL1 GLN 14 HE22 0.04 0.38 0.14 -0.04 7.69 8.20 1mafL1 PRO 15 HA -0.64 0.37 0.54 -0.51 4.44 4.20 1mafL1 PRO 15 HB2 0.13 -0.04 0.05 -0.04 2.28 2.37 1mafL1 PRO 15 HB3 0.14 0.04 0.11 -0.04 2.02 2.27 1mafL1 PRO 15 HG2 0.09 -0.04 0.06 -0.04 2.03 2.10 1mafL1 PRO 15 HG3 0.30 0.05 0.10 -0.04 2.03 2.44 1mafL1 PRO 15 HD2 -0.14 0.09 0.17 -0.04 3.68 3.75 1mafL1 PRO 15 HD3 -0.44 0.16 0.05 -0.04 3.65 3.38 1mafL1 GLN 16 H -0.04 0.53 0.45 -0.55 8.47 8.86 1mafL1 GLN 16 HA -0.01 0.20 0.80 -0.75 4.36 4.61 1mafL1 GLN 16 HB2 0.05 -0.17 0.11 -0.04 2.15 2.10 1mafL1 GLN 16 HB3 -0.02 0.15 -0.00 -0.04 2.02 2.11 1mafL1 GLN 16 HG2 0.02 0.05 -0.09 -0.04 2.40 2.34 1mafL1 GLN 16 HG3 0.00 0.30 -0.18 -0.04 2.39 2.47 1mafL1 GLN 16 HE21 0.13 0.44 0.11 -0.04 6.97 7.61 1mafL1 GLN 16 HE22 0.11 -0.06 -0.18 -0.04 7.69 7.51 1mafL1 ASP 17 H 0.09 0.25 0.03 -0.55 8.40 8.22 1mafL1 ASP 17 HA 0.48 0.12 0.91 -0.75 4.63 5.39 1mafL1 ASP 17 HB2 0.02 0.02 -0.08 -0.04 2.71 2.63 1mafL1 ASP 17 HB3 0.04 0.05 0.12 -0.04 2.70 2.87 1mafL1 ASN 18 H 0.20 0.03 -0.04 -0.55 8.53 8.18 1mafL1 ASN 18 HA 0.10 0.30 0.95 -0.75 4.76 5.36 1mafL1 ASN 18 HB2 0.04 0.03 0.16 -0.04 2.88 3.07 1mafL1 ASN 18 HB3 0.05 0.09 0.00 -0.04 2.79 2.89 1mafL1 ASN 18 HD21 0.03 0.07 -0.03 -0.04 7.03 7.06 1mafL1 ASN 18 HD22 0.03 0.04 -0.09 -0.04 7.74 7.69 1mafL1 ASP 19 H 0.13 0.08 -0.07 -0.55 8.40 7.99 1mafL1 ASP 19 HA -0.05 0.16 0.75 -0.75 4.63 4.74 1mafL1 ASP 19 HB2 0.02 0.14 -0.27 -0.04 2.71 2.56 1mafL1 ASP 19 HB3 0.04 -0.03 0.09 -0.04 2.70 2.76 1mafL1 ILE 20 H -0.23 0.24 0.05 -0.55 8.25 7.77 1mafL1 ILE 20 HA -0.94 0.11 0.50 -0.75 4.18 3.09 1mafL1 ILE 20 HB -0.42 0.05 0.12 -0.04 1.89 1.60 1mafL1 ILE 20 HG12 -0.16 -0.02 0.03 -0.04 1.49 1.30 1mafL1 ILE 20 HG13 -0.11 0.07 -0.33 -0.04 1.21 0.80 1mafL1 ILE 20 HG23 -0.69 0.01 -0.01 -0.04 0.93 0.20 1mafL1 ILE 20 HD13 -0.10 0.01 -0.02 -0.04 0.88 0.72 1mafL1 GLN 21 H -0.05 0.04 -0.34 -0.55 8.47 7.56 1mafL1 GLN 21 HA 0.02 0.25 0.84 -0.75 4.36 4.72 1mafL1 GLN 21 HB2 -0.01 -0.00 -0.02 -0.04 2.15 2.08 1mafL1 GLN 21 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 1mafL1 GLN 21 HG2 -0.02 0.01 -0.27 -0.04 2.40 2.08 1mafL1 GLN 21 HG3 -0.04 -0.13 -0.16 -0.04 2.39 2.02 1mafL1 GLN 21 HE21 -0.02 0.06 -0.08 -0.04 6.97 6.89 1mafL1 GLN 21 HE22 -0.03 -0.04 -0.19 -0.04 7.69 7.39 1mafL1 ALA 22 H 0.06 0.23 -0.37 -0.55 8.40 7.78 1mafL1 ALA 22 HA 0.08 0.21 0.81 -0.75 4.34 4.69 1mafL1 ALA 22 HB3 0.08 0.03 0.03 -0.04 1.41 1.51 1mafL1 CYS 23 H 0.12 0.22 0.09 -0.55 8.50 8.38 1mafL1 CYS 23 HA 0.28 0.13 0.31 -0.75 4.58 4.55 1mafL1 CYS 23 HB2 0.15 0.02 0.05 -0.04 2.97 3.15 1mafL1 CYS 23 HB3 0.19 0.03 0.10 -0.04 2.97 3.24 1mafL1 ASP 24 H 0.17 -0.01 -0.56 -0.55 8.40 7.46 1mafL1 ASP 24 HA 0.17 0.36 0.99 -0.75 4.63 5.39 1mafL1 ASP 24 HB2 -0.38 0.17 0.13 -0.04 2.71 2.59 1mafL1 ASP 24 HB3 -0.07 0.06 -0.06 -0.04 2.70 2.59 1mafL1 TYR 25 H 0.34 0.39 -0.20 -0.55 8.29 8.27 1mafL1 TYR 25 HA 0.02 -0.03 0.51 -0.75 4.56 4.31 1mafL1 TYR 25 HB2 -0.02 0.21 0.20 -0.04 3.06 3.40 1mafL1 TYR 25 HB3 -0.33 0.07 0.13 -0.04 2.98 2.81 1mafL1 TYR 25 HD2 -0.69 -0.04 -0.08 -0.04 7.15 6.30 1mafL1 TYR 25 HE2 -0.21 0.06 -0.06 -0.04 6.85 6.60 1mafL1 TRP 26 H -0.14 0.59 0.40 -0.55 7.97 8.27 1mafL1 TRP 26 HA 0.16 0.09 0.36 -0.75 4.62 4.47 1mafL1 TRP 26 HB2 -0.07 0.36 0.18 -0.04 3.23 3.66 1mafL1 TRP 26 HB3 -0.20 0.05 0.18 -0.04 3.23 3.22 1mafL1 TRP 26 HD1 -0.42 0.05 0.23 -0.04 7.22 7.04 1mafL1 TRP 26 HE1 -0.18 -0.00 0.01 -0.04 10.20 9.99 1mafL1 TRP 26 HE3 -0.02 0.07 -0.63 -0.04 7.59 6.96 1mafL1 TRP 26 HZ2 -0.29 -0.01 -0.05 -0.04 7.44 7.06 1mafL1 TRP 26 HZ3 0.05 0.10 -0.13 -0.04 7.13 7.11 1mafL1 TRP 26 HH2 -0.50 -0.01 -0.09 -0.04 7.19 6.55 1mafL1 ARG 27 H -1.85 0.02 -0.30 -0.55 8.46 5.78 1mafL1 ARG 27 HA -0.66 0.11 0.44 -0.75 4.34 3.48 1mafL1 ARG 27 HB2 -0.58 -0.05 -0.01 -0.04 1.90 1.22 1mafL1 ARG 27 HB3 -0.38 0.11 -0.00 -0.04 1.80 1.49 1mafL1 ARG 27 HG2 -2.10 0.02 -0.08 -0.04 1.67 -0.54 1mafL1 ARG 27 HG3 -2.38 -0.11 -0.03 -0.04 1.67 -0.88 1mafL1 ARG 27 HD2 -0.22 0.02 0.02 -0.04 3.22 3.00 1mafL1 ARG 27 HD3 -0.39 0.13 -0.05 -0.04 3.22 2.87 1mafL1 HIS 28 H -0.15 0.40 -0.26 -0.55 8.41 7.85 1mafL1 HIS 28 HA 0.20 0.14 0.54 -0.75 4.63 4.75 1mafL1 HIS 28 HB2 0.27 0.17 -0.08 -0.04 3.26 3.58 1mafL1 HIS 28 HB3 0.09 -0.05 0.07 -0.04 3.20 3.28 1mafL1 HIS 28 HD2 0.20 0.17 -0.04 -0.04 6.97 7.25 1mafL1 HIS 28 HE1 0.07 -0.02 -0.02 -0.04 7.75 7.73 1mafL1 CYS 29 H 0.13 0.25 -0.65 -0.55 8.50 7.68 1mafL1 CYS 29 HA -1.09 0.05 0.26 -0.75 4.58 3.05 1mafL1 CYS 29 HB2 -0.70 -0.07 0.12 -0.04 2.97 2.28 1mafL1 CYS 29 HB3 0.15 0.15 0.10 -0.04 2.97 3.33 1mafL1 SER 30 H 0.08 0.09 -0.56 -0.55 8.46 7.52 1mafL1 SER 30 HA -0.22 0.18 0.57 -0.75 4.49 4.26 1mafL1 SER 30 HB2 0.04 -0.00 -0.23 -0.04 3.95 3.72 1mafL1 SER 30 HB3 0.16 0.04 -0.08 -0.04 3.93 4.01 1mafL1 ILE 31 H -0.27 0.41 -0.18 -0.55 8.25 7.66 1mafL1 ILE 31 HA -0.70 0.10 0.43 -0.75 4.18 3.26 1mafL1 ILE 31 HB -0.14 -0.07 0.03 -0.04 1.89 1.66 1mafL1 ILE 31 HG12 -0.14 -0.03 -0.34 -0.04 1.49 0.94 1mafL1 ILE 31 HG13 -0.20 0.06 -0.09 -0.04 1.21 0.93 1mafL1 ILE 31 HG23 -0.11 0.03 -0.23 -0.04 0.93 0.58 1mafL1 ILE 31 HD13 -0.16 0.00 -0.21 -0.04 0.88 0.47 1mafL1 ASP 32 H -0.21 0.24 0.07 -0.55 8.40 7.95 1mafL1 ASP 32 HA -0.12 0.10 0.75 -0.75 4.63 4.61 1mafL1 ASP 32 HB2 -0.13 0.05 -0.01 -0.04 2.71 2.58 1mafL1 ASP 32 HB3 -0.14 0.12 0.19 -0.04 2.70 2.84 1mafL1 GLY 33 H -0.08 0.66 0.26 -0.55 8.43 8.72 1mafL1 GLY 33 HA2 -0.06 -0.02 0.30 -0.51 4.01 3.73 1mafL1 GLY 33 HA3 0.02 0.15 0.98 -0.51 4.01 4.65 1mafL1 ASN 34 H 0.19 0.21 0.18 -0.55 8.53 8.56 1mafL1 ASN 34 HA -0.03 0.34 1.00 -0.75 4.76 5.32 1mafL1 ASN 34 HB2 -0.08 -0.02 0.13 -0.04 2.88 2.86 1mafL1 ASN 34 HB3 -0.09 0.25 -0.03 -0.04 2.79 2.88 1mafL1 ASN 34 HD21 -0.00 -0.07 -0.28 -0.04 7.03 6.64 1mafL1 ASN 34 HD22 -0.04 0.53 -0.35 -0.04 7.74 7.84 1mafL1 ILE 35 H -0.07 0.53 0.28 -0.55 8.25 8.43 1mafL1 ILE 35 HA -0.11 0.18 0.56 -0.75 4.18 4.05 1mafL1 ILE 35 HB -0.07 -0.01 0.12 -0.04 1.89 1.89 1mafL1 ILE 35 HG12 -0.52 0.02 -0.07 -0.04 1.49 0.88 1mafL1 ILE 35 HG13 -0.17 0.02 -0.03 -0.04 1.21 0.99 1mafL1 ILE 35 HG23 -0.04 -0.03 -0.01 -0.04 0.93 0.80 1mafL1 ILE 35 HD13 -0.04 0.03 -0.24 -0.04 0.88 0.59 1mafL1 CYS 36 H -0.04 0.44 0.21 -0.55 8.50 8.56 1mafL1 CYS 36 HA -0.08 0.13 0.36 -0.75 4.58 4.23 1mafL1 CYS 36 HB2 -0.01 0.20 -0.01 -0.04 2.97 3.11 1mafL1 CYS 36 HB3 -0.02 -0.08 0.02 -0.04 2.97 2.85 1mafL1 ASP 37 H -0.03 0.13 -0.34 -0.55 8.40 7.62 1mafL1 ASP 37 HA -0.02 0.12 -0.03 -0.75 4.63 3.94 1mafL1 ASP 37 HB2 -0.02 -0.03 -0.23 -0.04 2.71 2.39 1mafL1 ASP 37 HB3 -0.03 0.06 -0.21 -0.04 2.70 2.48 1mafL1 CYS 38 H -0.04 0.43 -0.69 -0.55 8.50 7.65 1mafL1 CYS 38 HA -0.02 0.18 0.79 -0.75 4.58 4.77 1mafL1 CYS 38 HB2 -0.04 0.17 -0.12 -0.04 2.97 2.94 1mafL1 CYS 38 HB3 -0.02 -0.05 0.08 -0.04 2.97 2.94 1mafL1 SER 39 H -0.02 0.33 -0.34 -0.55 8.46 7.89 1mafL1 SER 39 HA 0.02 0.19 0.76 -0.75 4.49 4.71 1mafL1 SER 39 HB2 0.11 0.02 0.16 -0.04 3.95 4.20 1mafL1 SER 39 HB3 -0.02 0.04 -0.22 -0.04 3.93 3.69 1mafL1 GLY 40 H -0.01 0.17 -0.09 -0.55 8.43 7.96 1mafL1 GLY 40 HA2 -0.01 0.00 0.30 -0.51 4.01 3.79 1mafL1 GLY 40 HA3 -0.01 0.19 0.76 -0.51 4.01 4.43 1mafL1 GLY 41 H -0.01 0.29 -0.11 -0.55 8.43 8.05 1mafL1 GLY 41 HA2 -0.03 0.21 0.33 -0.51 4.01 4.01 1mafL1 GLY 41 HA3 -0.02 0.01 0.15 -0.51 4.01 3.64 1mafL1 SER 42 H -0.01 0.61 0.08 -0.55 8.46 8.59 1mafL1 SER 42 HA -0.02 0.18 0.53 -0.75 4.49 4.42 1mafL1 SER 42 HB2 -0.01 -0.11 0.18 -0.04 3.95 3.96 1mafL1 SER 42 HB3 -0.01 0.25 -0.15 -0.04 3.93 3.97 1mafL1 LEU 43 H -0.02 0.19 0.13 -0.55 8.37 8.13 1mafL1 LEU 43 HA 0.02 0.08 0.48 -0.75 4.35 4.18 1mafL1 LEU 43 HB2 -0.05 -0.02 0.12 -0.04 1.64 1.64 1mafL1 LEU 43 HB3 -0.02 0.00 0.11 -0.04 1.64 1.69 1mafL1 LEU 43 HG 0.03 0.05 -0.06 -0.04 1.64 1.63 1mafL1 LEU 43 HD13 0.03 -0.01 0.05 -0.04 0.93 0.96 1mafL1 LEU 43 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1mafL1 THR 44 H -0.00 -0.05 -0.26 -0.55 8.28 7.41 1mafL1 THR 44 HA 0.00 0.19 0.81 -0.75 4.39 4.64 1mafL1 THR 44 HB -0.01 0.08 0.12 -0.04 4.32 4.47 1mafL1 THR 44 HG23 -0.01 -0.01 -0.25 -0.04 1.22 0.91 1mafL1 ASN 45 H -0.01 -0.04 -0.10 -0.55 8.53 7.83 1mafL1 ASN 45 HA -0.01 0.24 0.88 -0.75 4.76 5.11 1mafL1 ASN 45 HB2 -0.01 -0.10 -0.09 -0.04 2.88 2.63 1mafL1 ASN 45 HB3 -0.01 0.18 -0.06 -0.04 2.79 2.85 1mafL1 ASN 45 HD21 -0.01 0.02 -0.10 -0.04 7.03 6.91 1mafL1 ASN 45 HD22 -0.01 0.00 -0.10 -0.04 7.74 7.60 1mafL1 CYS 46 H -0.02 0.13 0.07 -0.55 8.50 8.13 1mafL1 CYS 46 HA -0.02 0.10 0.54 -0.75 4.58 4.44 1mafL1 CYS 46 HB2 -0.04 0.00 -0.11 -0.04 2.97 2.78 1mafL1 CYS 46 HB3 -0.06 0.09 -0.09 -0.04 2.97 2.87 1mafL1 PRO 47 HA -0.06 0.32 0.12 -0.51 4.44 4.31 1mafL1 PRO 47 HB2 -0.20 0.14 -0.18 -0.04 2.28 2.00 1mafL1 PRO 47 HB3 -0.05 0.03 -0.19 -0.04 2.02 1.77 1mafL1 PRO 47 HG2 -0.05 0.03 -0.09 -0.04 2.03 1.88 1mafL1 PRO 47 HG3 0.03 -0.00 -0.14 -0.04 2.03 1.88 1mafL1 PRO 47 HD2 -0.05 0.03 0.08 -0.04 3.68 3.71 1mafL1 PRO 47 HD3 -0.02 0.07 0.10 -0.04 3.65 3.76 1mafL1 PRO 48 HA -0.06 0.03 0.37 -0.51 4.44 4.26 1mafL1 PRO 48 HB2 -0.03 0.02 -0.01 -0.04 2.28 2.22 1mafL1 PRO 48 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.05 1mafL1 PRO 48 HG2 -0.03 0.02 0.10 -0.04 2.03 2.08 1mafL1 PRO 48 HG3 -0.03 0.02 0.11 -0.04 2.03 2.09 1mafL1 PRO 48 HD2 -0.05 0.10 0.21 -0.04 3.68 3.89 1mafL1 PRO 48 HD3 -0.04 0.24 0.21 -0.04 3.65 4.02 1mafL1 GLY 49 H -0.05 0.10 0.13 -0.55 8.43 8.07 1mafL1 GLY 49 HA2 0.02 -0.06 0.38 -0.51 4.01 3.85 1mafL1 GLY 49 HA3 0.00 0.15 0.65 -0.51 4.01 4.31 1mafL1 THR 50 H -0.27 0.35 -0.47 -0.55 8.28 7.34 1mafL1 THR 50 HA -0.12 0.21 0.55 -0.75 4.39 4.28 1mafL1 THR 50 HB -0.16 -0.13 -0.11 -0.04 4.32 3.89 1mafL1 THR 50 HG23 -0.80 0.01 -0.27 -0.04 1.22 0.12 1mafL1 LYS 51 H -0.03 0.63 0.33 -0.55 8.42 8.79 1mafL1 LYS 51 HA -0.01 0.10 0.85 -0.75 4.32 4.50 1mafL1 LYS 51 HB2 0.01 -0.02 0.09 -0.04 1.87 1.92 1mafL1 LYS 51 HB3 0.02 -0.12 0.05 -0.04 1.79 1.69 1mafL1 LYS 51 HG2 0.02 0.10 -0.01 -0.04 1.46 1.53 1mafL1 LYS 51 HG3 0.02 0.09 -0.09 -0.04 1.46 1.43 1mafL1 LYS 51 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 1mafL1 LYS 51 HD3 -0.00 0.10 -1.01 -0.04 1.68 0.73 1mafL1 LYS 51 HE2 0.01 -0.10 -0.15 -0.04 2.99 2.71 1mafL1 LYS 51 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.85 1mafL1 LEU 52 H 0.00 0.13 0.18 -0.55 8.37 8.13 1mafL1 LEU 52 HA 0.01 0.11 0.65 -0.75 4.35 4.37 1mafL1 LEU 52 HB2 0.00 -0.08 0.16 -0.04 1.64 1.68 1mafL1 LEU 52 HB3 0.01 0.04 0.05 -0.04 1.64 1.70 1mafL1 LEU 52 HG 0.00 -0.12 0.00 -0.04 1.64 1.48 1mafL1 LEU 52 HD13 0.00 0.00 -0.01 -0.04 0.93 0.89 1mafL1 LEU 52 HD23 0.02 0.09 -0.04 -0.04 0.89 0.92 1mafL1 ALA 53 H 0.05 0.46 0.28 -0.55 8.40 8.65 1mafL1 ALA 53 HA 0.07 -0.01 0.30 -0.75 4.34 3.95 1mafL1 ALA 53 HB3 0.12 -0.05 0.11 -0.04 1.41 1.55 1mafL1 THR 54 H 0.10 0.38 0.30 -0.55 8.28 8.52 1mafL1 THR 54 HA 0.03 0.13 0.66 -0.75 4.39 4.46 1mafL1 THR 54 HB 0.03 -0.04 -0.03 -0.04 4.32 4.24 1mafL1 THR 54 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 1mafL1 ALA 55 H 0.16 0.30 0.09 -0.55 8.40 8.40 1mafL1 ALA 55 HA -0.02 0.09 0.51 -0.75 4.34 4.17 1mafL1 ALA 55 HB3 0.35 -0.05 0.01 -0.04 1.41 1.68 1mafL1 SER 56 H -0.51 0.19 0.05 -0.55 8.46 7.65 1mafL1 SER 56 HA -0.20 0.21 0.30 -0.75 4.49 4.04 1mafL1 SER 56 HB2 -0.11 -0.06 -0.44 -0.04 3.95 3.30 1mafL1 SER 56 HB3 -0.09 0.19 -0.58 -0.04 3.93 3.41 1mafL1 VAL 58 HA -0.06 0.05 0.49 -0.75 4.13 3.85 1mafL1 VAL 58 HB -0.04 -0.09 0.03 -0.04 2.12 1.98 1mafL1 VAL 58 HG13 -0.19 -0.03 -0.13 -0.04 0.97 0.58 1mafL1 VAL 58 HG23 -0.28 0.02 -0.12 -0.04 0.95 0.53 1mafL1 ALA 59 H 0.03 0.36 0.32 -0.55 8.40 8.56 1mafL1 ALA 59 HA 0.25 0.13 0.49 -0.75 4.34 4.46 1mafL1 ALA 59 HB3 0.23 0.04 -0.03 -0.04 1.41 1.61 1mafL1 SER 60 H 0.12 0.26 0.11 -0.55 8.46 8.41 1mafL1 SER 60 HA 0.14 0.43 1.19 -0.75 4.49 5.50 1mafL1 SER 60 HB2 0.10 0.35 -0.11 -0.04 3.95 4.25 1mafL1 SER 60 HB3 0.10 -0.05 -0.00 -0.04 3.93 3.94 1mafL1 CYS 61 H 0.25 0.62 0.27 -0.55 8.50 9.10 1mafL1 CYS 61 HA 0.27 0.16 0.98 -0.75 4.58 5.24 1mafL1 CYS 61 HB2 0.39 -0.08 0.03 -0.04 2.97 3.27 1mafL1 CYS 61 HB3 0.45 0.23 0.02 -0.04 2.97 3.63 1mafL1 TYR 62 H 0.48 0.17 0.13 -0.55 8.29 8.52 1mafL1 TYR 62 HA 0.11 0.10 0.48 -0.75 4.56 4.49 1mafL1 TYR 62 HB2 0.13 0.01 0.01 -0.04 3.06 3.17 1mafL1 TYR 62 HB3 0.20 0.01 0.11 -0.04 2.98 3.26 1mafL1 TYR 62 HD2 0.02 -0.03 -0.26 -0.04 7.15 6.84 1mafL1 TYR 62 HE2 -0.04 0.18 -0.22 -0.04 6.85 6.73 1mafL1 ASN 63 H -0.59 1.24 0.39 -0.55 8.53 9.02 1mafL1 ASN 63 HA -1.63 0.12 0.71 -0.75 4.76 3.20 1mafL1 ASN 63 HB2 -1.70 0.07 0.04 -0.04 2.88 1.26 1mafL1 ASN 63 HB3 -0.59 -0.08 0.21 -0.04 2.79 2.29 1mafL1 ASN 63 HD21 -0.46 0.03 -0.01 -0.04 7.03 6.55 1mafL1 ASN 63 HD22 -0.62 0.07 -0.02 -0.04 7.74 7.12 1mafL1 PRO 64 HA -0.39 0.10 0.30 -0.51 4.44 3.95 1mafL1 PRO 64 HB2 -0.11 0.02 -0.10 -0.04 2.28 2.05 1mafL1 PRO 64 HB3 -0.03 0.14 0.04 -0.04 2.02 2.13 1mafL1 PRO 64 HG2 -0.21 -0.08 -0.16 -0.04 2.03 1.54 1mafL1 PRO 64 HG3 -0.07 0.12 -0.30 -0.04 2.03 1.74 1mafL1 PRO 64 HD2 -1.08 -0.03 0.20 -0.04 3.68 2.73 1mafL1 PRO 64 HD3 -0.29 0.54 0.34 -0.04 3.65 4.19 1mafL1 THR 65 H -0.53 0.02 -0.45 -0.55 8.28 6.78 1mafL1 THR 65 HA -0.15 0.18 0.58 -0.75 4.39 4.25 1mafL1 THR 65 HB -0.33 -0.06 0.05 -0.04 4.32 3.94 1mafL1 THR 65 HG23 -0.11 0.01 -0.24 -0.04 1.22 0.84 1mafL1 ASP 66 H -0.36 0.09 -0.06 -0.55 8.40 7.53 1mafL1 ASP 66 HA -0.10 0.30 1.02 -0.75 4.63 5.09 1mafL1 ASP 66 HB2 -0.05 0.03 0.16 -0.04 2.71 2.81 1mafL1 ASP 66 HB3 -0.09 0.01 -0.01 -0.04 2.70 2.57 1mafL1 GLY 67 H -0.31 0.28 -0.20 -0.55 8.43 7.65 1mafL1 GLY 67 HA2 0.13 0.00 0.26 -0.51 4.01 3.90 1mafL1 GLY 67 HA3 0.04 0.07 0.46 -0.51 4.01 4.07 1mafL1 GLN 68 H -0.21 -0.05 -0.43 -0.55 8.47 7.23 1mafL1 GLN 68 HA -0.02 0.29 1.02 -0.75 4.36 4.90 1mafL1 GLN 68 HB2 -0.25 -0.05 -0.15 -0.04 2.15 1.66 1mafL1 GLN 68 HB3 -0.36 -0.04 0.10 -0.04 2.02 1.69 1mafL1 GLN 68 HG2 -0.07 0.12 -0.20 -0.04 2.40 2.21 1mafL1 GLN 68 HG3 -0.04 -0.05 -0.07 -0.04 2.39 2.19 1mafL1 GLN 68 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.88 1mafL1 GLN 68 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.66 1mafL1 SER 69 H -0.20 0.21 0.18 -0.55 8.46 8.11 1mafL1 SER 69 HA 0.17 0.31 0.90 -0.75 4.49 5.12 1mafL1 SER 69 HB2 0.02 -0.12 0.05 -0.04 3.95 3.86 1mafL1 SER 69 HB3 0.11 0.11 -0.21 -0.04 3.93 3.90 1mafL1 TYR 70 H 0.48 0.57 0.31 -0.55 8.29 9.11 1mafL1 TYR 70 HA 0.08 0.10 1.15 -0.75 4.56 5.14 1mafL1 TYR 70 HB2 0.28 -0.01 -0.04 -0.04 3.06 3.25 1mafL1 TYR 70 HB3 0.11 0.09 0.04 -0.04 2.98 3.17 1mafL1 TYR 70 HD2 0.05 0.05 -0.20 -0.04 7.15 7.01 1mafL1 TYR 70 HE2 -0.16 -0.02 -0.15 -0.04 6.85 6.48 1mafL1 LEU 71 H 0.17 1.10 0.40 -0.55 8.37 9.49 1mafL1 LEU 71 HA 0.09 0.27 0.81 -0.75 4.35 4.76 1mafL1 LEU 71 HB2 0.06 0.03 -0.19 -0.04 1.64 1.50 1mafL1 LEU 71 HB3 0.04 -0.14 0.06 -0.04 1.64 1.56 1mafL1 LEU 71 HG 0.04 -0.06 -0.15 -0.04 1.64 1.43 1mafL1 LEU 71 HD13 -0.02 -0.00 -0.21 -0.04 0.93 0.66 1mafL1 LEU 71 HD23 0.08 0.03 -0.16 -0.04 0.89 0.80 1mafL1 ILE 72 H -0.00 0.85 0.42 -0.55 8.25 8.96 1mafL1 ILE 72 HA -0.17 0.15 0.86 -0.75 4.18 4.27 1mafL1 ILE 72 HB -0.46 -0.03 0.08 -0.04 1.89 1.43 1mafL1 ILE 72 HG12 0.04 0.09 -0.02 -0.04 1.49 1.56 1mafL1 ILE 72 HG13 -0.09 0.02 0.02 -0.04 1.21 1.11 1mafL1 ILE 72 HG23 -0.49 0.07 -0.16 -0.04 0.93 0.31 1mafL1 ILE 72 HD13 -0.11 -0.02 -0.23 -0.04 0.88 0.48 1mafL1 ALA 73 H -0.22 0.43 0.12 -0.55 8.40 8.19 1mafL1 ALA 73 HA -0.20 0.21 1.02 -0.75 4.34 4.61 1mafL1 ALA 73 HB3 -0.11 -0.00 -0.01 -0.04 1.41 1.24 1mafL1 TYR 74 H -0.11 0.28 0.07 -0.55 8.29 7.98 1mafL1 TYR 74 HA 0.02 0.29 0.70 -0.75 4.56 4.81 1mafL1 TYR 74 HB2 0.03 0.03 0.20 -0.04 3.06 3.29 1mafL1 TYR 74 HB3 0.07 -0.03 0.01 -0.04 2.98 3.00 1mafL1 TYR 74 HD2 0.02 0.16 -0.08 -0.04 7.15 7.21 1mafL1 TYR 74 HE2 0.05 -0.00 -0.16 -0.04 6.85 6.70 1mafL1 ARG 75 H 0.06 0.32 0.26 -0.55 8.46 8.54 1mafL1 ARG 75 HA 0.10 0.32 0.78 -0.75 4.34 4.79 1mafL1 ARG 75 HB2 0.04 -0.13 0.12 -0.04 1.90 1.89 1mafL1 ARG 75 HB3 0.05 0.03 -0.02 -0.04 1.80 1.82 1mafL1 ARG 75 HG2 -0.01 0.02 -0.28 -0.04 1.67 1.36 1mafL1 ARG 75 HG3 -0.02 -0.03 -0.06 -0.04 1.67 1.53 1mafL1 ARG 75 HD2 0.03 0.16 -0.05 -0.04 3.22 3.32 1mafL1 ARG 75 HD3 0.00 0.10 -0.26 -0.04 3.22 3.02 1mafL1 ASP 76 H 0.18 0.38 0.25 -0.55 8.40 8.65 1mafL1 ASP 76 HA 0.14 0.15 0.99 -0.75 4.63 5.16 1mafL1 ASP 76 HB2 0.20 0.10 -0.13 -0.04 2.71 2.83 1mafL1 ASP 76 HB3 0.19 -0.03 -0.10 -0.04 2.70 2.72 1mafL1 CYS 77 H -0.01 0.65 0.37 -0.55 8.50 8.96 1mafL1 CYS 77 HA -0.00 0.21 0.76 -0.75 4.58 4.80 1mafL1 CYS 77 HB2 -0.01 -0.09 0.09 -0.04 2.97 2.92 1mafL1 CYS 77 HB3 -0.05 0.01 -0.06 -0.04 2.97 2.83 1mafL1 CYS 78 H -0.01 0.80 0.36 -0.55 8.50 9.11 1mafL1 CYS 78 HA 0.00 0.18 1.22 -0.75 4.58 5.24 1mafL1 CYS 78 HB2 0.02 -0.01 -0.23 -0.04 2.97 2.71 1mafL1 CYS 78 HB3 0.03 0.20 -0.01 -0.04 2.97 3.15 1mafL1 GLY 79 H 0.05 0.41 0.23 -0.55 8.43 8.57 1mafL1 GLY 79 HA2 0.04 -0.12 0.37 -0.51 4.01 3.80 1mafL1 GLY 79 HA3 0.07 0.19 0.81 -0.51 4.01 4.57 1mafL1 TYR 80 H 0.11 0.24 -0.05 -0.55 8.29 8.05 1mafL1 TYR 80 HA -0.06 0.15 0.68 -0.75 4.56 4.58 1mafL1 TYR 80 HB2 -0.25 -0.11 -0.39 -0.04 3.06 2.27 1mafL1 TYR 80 HB3 -0.19 0.24 -0.20 -0.04 2.98 2.79 1mafL1 TYR 80 HD2 -0.24 0.09 -0.26 -0.04 7.15 6.70 1mafL1 TYR 80 HE2 -0.12 0.04 -0.10 -0.04 6.85 6.63 1mafL1 ASN 81 H 0.02 0.12 0.07 -0.55 8.53 8.19 1mafL1 ASN 81 HA 0.07 0.05 0.62 -0.75 4.76 4.75 1mafL1 ASN 81 HB2 0.00 -0.05 0.06 -0.04 2.88 2.86 1mafL1 ASN 81 HB3 0.03 0.04 0.09 -0.04 2.79 2.91 1mafL1 ASN 81 HD21 0.02 -0.03 0.00 -0.04 7.03 6.98 1mafL1 ASN 81 HD22 0.01 0.00 -0.01 -0.04 7.74 7.71 1mafL1 VAL 82 H 0.08 -0.02 0.19 -0.55 8.24 7.94 1mafL1 VAL 82 HA -0.05 0.15 0.56 -0.75 4.13 4.03 1mafL1 VAL 82 HB 0.16 0.06 0.18 -0.04 2.12 2.47 1mafL1 VAL 82 HG13 0.05 -0.02 0.01 -0.04 0.97 0.97 1mafL1 VAL 82 HG23 0.11 -0.04 -0.01 -0.04 0.95 0.97 1mafL1 SER 83 H -0.34 0.41 0.26 -0.55 8.46 8.25 1mafL1 SER 83 HA 0.04 0.14 0.45 -0.75 4.49 4.36 1mafL1 SER 83 HB2 -0.10 -0.00 0.03 -0.04 3.95 3.84 1mafL1 SER 83 HB3 -0.72 0.05 0.07 -0.04 3.93 3.29 1mafL1 GLY 84 H -0.05 0.07 -0.19 -0.55 8.43 7.72 1mafL1 GLY 84 HA2 -0.00 -0.03 0.20 -0.51 4.01 3.67 1mafL1 GLY 84 HA3 0.00 0.16 0.50 -0.51 4.01 4.16 1mafL1 ARG 85 H -0.05 0.09 -0.37 -0.55 8.46 7.58 1mafL1 ARG 85 HA -0.01 0.10 0.79 -0.75 4.34 4.47 1mafL1 ARG 85 HB2 -0.04 -0.01 -0.07 -0.04 1.90 1.74 1mafL1 ARG 85 HB3 -0.02 -0.02 0.02 -0.04 1.80 1.74 1mafL1 ARG 85 HG2 -0.00 0.01 -0.22 -0.04 1.67 1.42 1mafL1 ARG 85 HG3 -0.01 0.11 -0.20 -0.04 1.67 1.53 1mafL1 ARG 85 HD2 0.01 -0.03 0.00 -0.04 3.22 3.17 1mafL1 ARG 85 HD3 0.00 0.26 0.09 -0.04 3.22 3.53 1mafL1 CYS 86 H -0.01 0.13 0.14 -0.55 8.50 8.21 1mafL1 CYS 86 HA -0.00 0.07 0.39 -0.75 4.58 4.29 1mafL1 CYS 86 HB2 -0.04 0.08 0.02 -0.04 2.97 2.99 1mafL1 CYS 86 HB3 -0.02 0.00 0.15 -0.04 2.97 3.05 1mafL1 PRO 87 HA -0.01 0.28 0.80 -0.51 4.44 5.01 1mafL1 PRO 87 HB2 -0.00 0.02 -0.14 -0.04 2.28 2.12 1mafL1 PRO 87 HB3 -0.00 -0.00 -0.05 -0.04 2.02 1.93 1mafL1 PRO 87 HG2 0.00 0.00 0.08 -0.04 2.03 2.07 1mafL1 PRO 87 HG3 0.00 0.06 -0.04 -0.04 2.03 2.01 1mafL1 PRO 87 HD2 -0.00 -0.00 0.17 -0.04 3.68 3.80 1mafL1 PRO 87 HD3 -0.01 0.14 -0.60 -0.04 3.65 3.14 1mafL1 CYS 88 H -0.02 0.82 0.37 -0.55 8.50 9.12 1mafL1 CYS 88 HA 0.01 0.12 0.75 -0.75 4.58 4.70 1mafL1 CYS 88 HB2 -0.05 -0.03 -0.25 -0.04 2.97 2.59 1mafL1 CYS 88 HB3 0.03 0.03 -0.07 -0.04 2.97 2.92 1mafL1 LEU 89 H 0.01 0.24 -0.04 -0.55 8.37 8.03 1mafL1 LEU 89 HA -0.08 0.21 0.71 -0.75 4.35 4.44 1mafL1 LEU 89 HB2 -0.04 -0.05 -0.08 -0.04 1.64 1.43 1mafL1 LEU 89 HB3 -0.03 -0.03 0.12 -0.04 1.64 1.67 1mafL1 LEU 89 HG -0.07 -0.04 0.07 -0.04 1.64 1.57 1mafL1 LEU 89 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.77 1mafL1 LEU 89 HD23 -0.08 0.02 -0.07 -0.04 0.89 0.72 1mafL1 ASN 90 H -0.13 0.95 0.20 -0.55 8.53 9.01 1mafL1 ASN 90 HA -0.12 0.05 0.79 -0.75 4.76 4.73 1mafL1 ASN 90 HB2 -0.25 -0.02 -0.09 -0.04 2.88 2.48 1mafL1 ASN 90 HB3 -0.57 0.08 0.05 -0.04 2.79 2.31 1mafL1 ASN 90 HD21 0.28 0.17 0.05 -0.04 7.03 7.48 1mafL1 ASN 90 HD22 0.04 0.31 0.04 -0.04 7.74 8.09 1mafL1 THR 91 H -0.17 0.11 0.09 -0.55 8.28 7.75 1mafL1 THR 91 HA -0.11 0.25 0.74 -0.75 4.39 4.51 1mafL1 THR 91 HB -0.05 -0.04 0.18 -0.04 4.32 4.37 1mafL1 THR 91 HG23 -0.07 0.00 -0.38 -0.04 1.22 0.74 1mafL1 GLU 92 H -0.29 0.71 0.12 -0.55 8.60 8.59 1mafL1 GLU 92 HA -0.13 -0.02 0.60 -0.75 4.29 3.97 1mafL1 GLU 92 HB2 -0.33 0.03 0.10 -0.04 2.09 1.85 1mafL1 GLU 92 HB3 -0.15 -0.01 0.09 -0.04 1.99 1.88 1mafL1 GLU 92 HG2 -0.74 0.02 0.15 -0.04 2.34 1.73 1mafL1 GLU 92 HG3 -1.25 -0.04 0.10 -0.04 2.34 1.11 1mafL1 GLY 93 H -0.06 0.19 0.38 -0.55 8.43 8.39 1mafL1 GLY 93 HA2 -0.06 -0.04 0.32 -0.51 4.01 3.72 1mafL1 GLY 93 HA3 -0.05 0.06 0.52 -0.51 4.01 4.03 1mafL1 GLU 94 H -0.04 0.27 -0.08 -0.55 8.60 8.20 1mafL1 GLU 94 HA 0.06 0.34 0.59 -0.75 4.29 4.53 1mafL1 GLU 94 HB2 -0.02 -0.04 -0.06 -0.04 2.09 1.93 1mafL1 GLU 94 HB3 -0.02 -0.08 0.13 -0.04 1.99 1.97 1mafL1 GLU 94 HG2 0.06 0.37 0.24 -0.04 2.34 2.96 1mafL1 GLU 94 HG3 -0.00 0.00 0.04 -0.04 2.34 2.34 1mafL1 LEU 95 H 0.08 0.45 0.21 -0.55 8.37 8.56 1mafL1 LEU 95 HA -0.06 0.10 0.77 -0.75 4.35 4.40 1mafL1 LEU 95 HB2 0.03 0.07 0.01 -0.04 1.64 1.71 1mafL1 LEU 95 HB3 -0.10 -0.09 0.10 -0.04 1.64 1.51 1mafL1 LEU 95 HG -0.11 0.21 -0.00 -0.04 1.64 1.70 1mafL1 LEU 95 HD13 -0.22 -0.03 0.00 -0.04 0.93 0.64 1mafL1 LEU 95 HD23 -0.11 -0.00 -0.14 -0.04 0.89 0.60 1mafL1 PRO 96 HA -0.10 0.10 0.37 -0.51 4.44 4.30 1mafL1 PRO 96 HB2 -0.83 -0.07 0.06 -0.04 2.28 1.39 1mafL1 PRO 96 HB3 -0.09 0.02 0.15 -0.04 2.02 2.06 1mafL1 PRO 96 HG2 -0.08 0.04 0.07 -0.04 2.03 2.02 1mafL1 PRO 96 HG3 -0.05 0.08 0.07 -0.04 2.03 2.09 1mafL1 PRO 96 HD2 -0.24 0.10 0.16 -0.04 3.68 3.65 1mafL1 PRO 96 HD3 -0.09 0.21 0.22 -0.04 3.65 3.95 1mafL1 VAL 97 H -0.06 0.14 0.14 -0.55 8.24 7.92 1mafL1 VAL 97 HA -0.00 0.13 0.34 -0.75 4.13 3.85 1mafL1 VAL 97 HB -0.00 0.00 0.12 -0.04 2.12 2.20 1mafL1 VAL 97 HG13 0.08 -0.00 -0.13 -0.04 0.97 0.88 1mafL1 VAL 97 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 1mafL1 TYR 98 H -0.30 0.01 -0.46 -0.55 8.29 7.00 1mafL1 TYR 98 HA 0.05 0.17 0.56 -0.75 4.56 4.58 1mafL1 TYR 98 HB2 0.03 0.03 0.14 -0.04 3.06 3.23 1mafL1 TYR 98 HB3 0.03 -0.03 0.02 -0.04 2.98 2.96 1mafL1 TYR 98 HD2 0.03 0.00 -0.09 -0.04 7.15 7.05 1mafL1 TYR 98 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 1mafL1 ARG 99 H -0.12 0.38 -0.78 -0.55 8.46 7.38 1mafL1 ARG 99 HA 0.11 0.08 0.60 -0.75 4.34 4.37 1mafL1 ARG 99 HB2 -0.11 0.14 -0.05 -0.04 1.90 1.84 1mafL1 ARG 99 HB3 0.16 -0.02 0.11 -0.04 1.80 2.01 1mafL1 ARG 99 HG2 0.00 -0.04 -0.47 -0.04 1.67 1.13 1mafL1 ARG 99 HG3 -0.04 -0.02 -0.08 -0.04 1.67 1.49 1mafL1 ARG 99 HD2 0.15 0.00 0.05 -0.04 3.22 3.38 1mafL1 ARG 99 HD3 0.16 0.01 -0.02 -0.04 3.22 3.32 1mafL1 PRO 100 HA 0.24 0.05 0.38 -0.51 4.44 4.60 1mafL1 PRO 100 HB2 0.50 0.06 -0.06 -0.04 2.28 2.74 1mafL1 PRO 100 HB3 0.34 0.02 0.12 -0.04 2.02 2.46 1mafL1 PRO 100 HG2 0.13 -0.00 0.05 -0.04 2.03 2.17 1mafL1 PRO 100 HG3 0.15 0.04 0.06 -0.04 2.03 2.24 1mafL1 PRO 100 HD2 0.10 0.09 0.03 -0.04 3.68 3.86 1mafL1 PRO 100 HD3 0.11 0.17 -0.24 -0.04 3.65 3.65 1mafL1 GLU 101 H -0.03 0.05 -0.20 -0.55 8.60 7.88 1mafL1 GLU 101 HA -0.38 0.11 0.45 -0.75 4.29 3.71 1mafL1 GLU 101 HB2 -0.25 -0.10 0.08 -0.04 2.09 1.77 1mafL1 GLU 101 HB3 -0.91 0.03 -0.08 -0.04 1.99 1.00 1mafL1 GLU 101 HG2 -0.58 0.16 0.18 -0.04 2.34 2.05 1mafL1 GLU 101 HG3 -0.34 -0.07 0.06 -0.04 2.34 1.95 1mafL1 PHE 102 H 0.11 0.34 -0.46 -0.55 8.34 7.78 1mafL1 PHE 102 HA 0.04 0.51 1.04 -0.75 4.62 5.46 1mafL1 PHE 102 HB2 0.00 -0.04 0.07 -0.04 3.15 3.14 1mafL1 PHE 102 HB3 0.01 0.03 0.28 -0.04 3.06 3.34 1mafL1 PHE 102 HD2 0.01 0.11 -0.02 -0.04 7.28 7.34 1mafL1 PHE 102 HE2 0.00 -0.08 -0.10 -0.04 7.38 7.16 1mafL1 PHE 102 HZ -0.01 -0.07 -0.07 -0.04 7.32 7.13 1mafL1 ALA 103 H 0.25 0.61 -0.05 -0.55 8.40 8.67 1mafL1 ALA 103 HA 0.11 0.13 0.79 -0.75 4.34 4.63 1mafL1 ALA 103 HB3 0.15 -0.01 0.00 -0.04 1.41 1.51 1mafL1 ASN 104 H 0.06 0.14 0.12 -0.55 8.53 8.30 1mafL1 ASN 104 HA 0.19 0.32 1.16 -0.75 4.76 5.67 1mafL1 ASN 104 HB2 -0.02 -0.00 0.15 -0.04 2.88 2.97 1mafL1 ASN 104 HB3 0.04 0.12 -0.09 -0.04 2.79 2.83 1mafL1 ASN 104 HD21 -0.10 0.09 -0.04 -0.04 7.03 6.93 1mafL1 ASN 104 HD22 -0.14 0.41 -0.08 -0.04 7.74 7.88 1mafL1 ASP 105 H -0.05 0.05 -0.07 -0.55 8.40 7.78 1mafL1 ASP 105 HA -0.13 0.22 0.72 -0.75 4.63 4.68 1mafL1 ASP 105 HB2 -0.08 -0.04 -0.02 -0.04 2.71 2.52 1mafL1 ASP 105 HB3 -0.10 -0.01 0.07 -0.04 2.70 2.62 1mafL1 ILE 106 H -0.24 0.08 -0.23 -0.55 8.25 7.31 1mafL1 ILE 106 HA -0.38 0.05 0.55 -0.75 4.18 3.64 1mafL1 ILE 106 HB -1.13 0.18 -0.01 -0.04 1.89 0.89 1mafL1 ILE 106 HG12 -0.25 -0.02 -0.01 -0.04 1.49 1.17 1mafL1 ILE 106 HG13 -0.18 -0.15 -0.05 -0.04 1.21 0.80 1mafL1 ILE 106 HG23 -1.09 -0.01 -0.17 -0.04 0.93 -0.38 1mafL1 ILE 106 HD13 -0.02 0.06 0.04 -0.04 0.88 0.92 1mafL1 ILE 107 H -0.42 0.11 0.11 -0.55 8.25 7.51 1mafL1 ILE 107 HA -0.27 0.17 0.65 -0.75 4.18 3.97 1mafL1 ILE 107 HB -0.25 -0.03 0.20 -0.04 1.89 1.76 1mafL1 ILE 107 HG12 -0.19 0.01 0.03 -0.04 1.49 1.30 1mafL1 ILE 107 HG13 -0.11 -0.02 0.04 -0.04 1.21 1.08 1mafL1 ILE 107 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1mafL1 ILE 107 HD13 -0.25 0.03 -0.16 -0.04 0.88 0.45 1mafL1 TRP 108 H -0.02 0.34 0.09 -0.55 7.97 7.84 1mafL1 TRP 108 HA 0.04 0.05 0.54 -0.75 4.62 4.50 1mafL1 TRP 108 HB2 0.06 0.09 0.16 -0.04 3.23 3.51 1mafL1 TRP 108 HB3 0.09 -0.01 -0.12 -0.04 3.23 3.14 1mafL1 TRP 108 HD1 0.03 0.05 0.05 -0.04 7.22 7.32 1mafL1 TRP 108 HE1 0.02 0.52 0.11 -0.04 10.20 10.80 1mafL1 TRP 108 HE3 0.42 -0.11 -0.06 -0.04 7.59 7.80 1mafL1 TRP 108 HZ2 0.02 0.20 0.04 -0.04 7.44 7.65 1mafL1 TRP 108 HZ3 0.11 -0.07 -0.03 -0.04 7.13 7.09 1mafL1 TRP 108 HH2 0.03 -0.09 -0.05 -0.04 7.19 7.03 1mafL1 CYS 109 H -0.22 0.41 -0.29 -0.55 8.50 7.86 1mafL1 CYS 109 HA 0.09 0.21 0.65 -0.75 4.58 4.77 1mafL1 CYS 109 HB2 -0.15 0.03 -0.04 -0.04 2.97 2.77 1mafL1 CYS 109 HB3 -0.03 0.20 0.03 -0.04 2.97 3.13 1mafL1 PHE 110 H -0.09 0.10 -0.01 -0.55 8.34 7.80 1mafL1 PHE 110 HA 0.08 0.04 0.40 -0.75 4.62 4.39 1mafL1 PHE 110 HB2 0.19 -0.03 0.10 -0.04 3.15 3.36 1mafL1 PHE 110 HB3 0.11 0.03 0.04 -0.04 3.06 3.19 1mafL1 PHE 110 HD2 0.32 -0.02 0.04 -0.04 7.28 7.59 1mafL1 PHE 110 HE2 -0.07 0.00 0.00 -0.04 7.38 7.28 1mafL1 PHE 110 HZ -0.06 -0.02 0.03 -0.04 7.32 7.23 1mafL1 GLY 111 H 0.18 0.15 0.19 -0.55 8.43 8.40 1mafL1 GLY 111 HA2 0.09 -0.00 0.40 -0.51 4.01 3.99 1mafL1 GLY 111 HA3 0.11 0.04 0.98 -0.51 4.01 4.63 1mafL1 ALA 112 H 0.08 0.56 -0.09 -0.55 8.40 8.41 1mafL1 ALA 112 HA 0.04 0.31 0.34 -0.75 4.34 4.27 1mafL1 ALA 112 HB3 0.03 0.03 -0.07 -0.04 1.41 1.36 1mafL1 GLU 113 H 0.02 0.09 0.18 -0.55 8.60 8.35 1mafL1 GLU 113 HA 0.03 0.09 0.39 -0.75 4.29 4.04 1mafL1 GLU 113 HB2 0.01 -0.00 0.12 -0.04 2.09 2.19 1mafL1 GLU 113 HB3 0.02 0.02 -0.11 -0.04 1.99 1.88 1mafL1 GLU 113 HG2 0.01 -0.04 0.10 -0.04 2.34 2.37 1mafL1 GLU 113 HG3 0.02 0.06 0.11 -0.04 2.34 2.49 1mafL1 ASP 114 H 0.02 0.14 0.17 -0.55 8.40 8.18 1mafL1 ASP 114 HA 0.02 0.02 0.35 -0.75 4.63 4.26 1mafL1 ASP 114 HB2 0.02 0.12 -0.49 -0.04 2.71 2.31 1mafL1 ASP 114 HB3 0.01 0.02 0.12 -0.04 2.70 2.82 1mafL1 ASP 115 H 0.03 0.21 -0.77 -0.55 8.40 7.32 1mafL1 ASP 115 HA 0.04 0.05 0.19 -0.75 4.63 4.14 1mafL1 ASP 115 HB2 0.02 0.29 0.07 -0.04 2.71 3.04 1mafL1 ASP 115 HB3 0.02 -0.07 0.18 -0.04 2.70 2.79 1mafL1 ALA 116 H 0.02 0.49 -0.31 -0.55 8.40 8.05 1mafL1 ALA 116 HA 0.01 -0.06 0.44 -0.75 4.34 3.98 1mafL1 ALA 116 HB3 0.02 -0.01 -0.12 -0.04 1.41 1.27 1mafL1 MET 117 H -0.00 0.04 0.23 -0.55 8.47 8.19 1mafL1 MET 117 HA -0.06 0.16 0.70 -0.75 4.52 4.56 1mafL1 MET 117 HB2 -0.04 0.02 0.02 -0.04 2.15 2.11 1mafL1 MET 117 HB3 -0.10 -0.04 0.13 -0.04 2.03 1.98 1mafL1 MET 117 HG2 -0.03 0.17 -0.39 -0.04 2.63 2.34 1mafL1 MET 117 HG3 -0.05 -0.03 -0.05 -0.04 2.56 2.38 1mafL1 MET 117 HE3 -0.56 -0.00 0.05 -0.04 2.10 1.54 1mafL1 THR 118 H 0.01 -0.05 0.16 -0.55 8.28 7.86 1mafL1 THR 118 HA 0.03 0.16 0.71 -0.75 4.39 4.53 1mafL1 THR 118 HB 0.05 0.29 -0.07 -0.04 4.32 4.56 1mafL1 THR 118 HG23 0.01 0.01 -0.02 -0.04 1.22 1.17 1mafL1 TYR 119 H 0.15 0.13 0.16 -0.55 8.29 8.19 1mafL1 TYR 119 HA 0.02 0.09 0.61 -0.75 4.56 4.54 1mafL1 TYR 119 HB2 -0.04 0.01 0.01 -0.04 3.06 3.00 1mafL1 TYR 119 HB3 -0.02 -0.03 0.15 -0.04 2.98 3.03 1mafL1 TYR 119 HD2 -0.02 -0.05 -0.11 -0.04 7.15 6.93 1mafL1 TYR 119 HE2 -0.03 0.00 -0.15 -0.04 6.85 6.63 1mafL1 HIS 120 H -0.44 0.36 0.30 -0.55 8.41 8.08 1mafL1 HIS 120 HA -0.23 0.20 0.69 -0.75 4.63 4.53 1mafL1 HIS 120 HB2 -0.08 -0.10 -0.24 -0.04 3.26 2.81 1mafL1 HIS 120 HB3 -0.23 0.15 0.05 -0.04 3.20 3.12 1mafL1 HIS 120 HD2 -0.21 -0.06 -0.17 -0.04 6.97 6.49 1mafL1 HIS 120 HE1 0.05 0.01 -0.05 -0.04 7.75 7.72 1mafL1 CYS 121 H -0.43 0.44 0.38 -0.55 8.50 8.34 1mafL1 CYS 121 HA -0.34 0.08 0.56 -0.75 4.58 4.13 1mafL1 CYS 121 HB2 -0.16 0.09 -0.12 -0.04 2.97 2.73 1mafL1 CYS 121 HB3 -0.46 0.10 -0.26 -0.04 2.97 2.31 1mafL1 THR 122 H -0.00 0.56 0.32 -0.55 8.28 8.61 1mafL1 THR 122 HA 0.11 0.20 1.03 -0.75 4.39 4.99 1mafL1 THR 122 HB 0.08 -0.06 0.02 -0.04 4.32 4.32 1mafL1 THR 122 HG23 0.20 0.07 -0.21 -0.04 1.22 1.25 1mafL1 ILE 123 H 0.09 0.61 0.28 -0.55 8.25 8.68 1mafL1 ILE 123 HA 0.05 0.07 0.86 -0.75 4.18 4.41 1mafL1 ILE 123 HB 0.02 -0.01 0.11 -0.04 1.89 1.98 1mafL1 ILE 123 HG12 0.04 0.01 -0.01 -0.04 1.49 1.49 1mafL1 ILE 123 HG13 0.05 0.01 0.14 -0.04 1.21 1.36 1mafL1 ILE 123 HG23 0.01 -0.02 -0.43 -0.04 0.93 0.45 1mafL1 ILE 123 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 1mafL1 SER 124 H 0.06 0.72 0.26 -0.55 8.46 8.95 1mafL1 SER 124 HA -0.04 0.26 0.86 -0.75 4.49 4.81 1mafL1 SER 124 HB2 0.15 -0.09 0.11 -0.04 3.95 4.08 1mafL1 SER 124 HB3 0.03 -0.02 0.01 -0.04 3.93 3.92 1mafL1 PRO 125 HA -0.05 0.00 0.61 -0.51 4.44 4.49 1mafL1 PRO 125 HB2 -0.04 0.10 0.01 -0.04 2.28 2.32 1mafL1 PRO 125 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.06 1mafL1 PRO 125 HG2 -0.07 0.03 0.07 -0.04 2.03 2.02 1mafL1 PRO 125 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 1mafL1 PRO 125 HD2 -0.10 0.43 0.06 -0.04 3.68 4.03 1mafL1 PRO 125 HD3 -0.01 -0.04 -0.17 -0.04 3.65 3.39 1mafL1 ILE 126 H -0.04 0.08 0.18 -0.55 8.25 7.92 1mafL1 ILE 126 HA -0.04 0.17 0.74 -0.75 4.18 4.30 1mafL1 ILE 126 HB -0.01 -0.05 0.14 -0.04 1.89 1.93 1mafL1 ILE 126 HG12 0.05 0.01 -0.07 -0.04 1.49 1.44 1mafL1 ILE 126 HG13 -0.10 0.06 -0.10 -0.04 1.21 1.03 1mafL1 ILE 126 HG23 0.14 0.01 -0.20 -0.04 0.93 0.84 1mafL1 ILE 126 HD13 -0.08 -0.02 -0.03 -0.04 0.88 0.71 1mafL1 VAL 127 H 0.02 0.88 0.42 -0.55 8.24 9.01 1mafL1 VAL 127 HA 0.00 0.13 0.86 -0.75 4.13 4.37 1mafL1 VAL 127 HB -0.05 0.02 -0.00 -0.04 2.12 2.05 1mafL1 VAL 127 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.76 1mafL1 VAL 127 HG23 -0.04 -0.01 -0.05 -0.04 0.95 0.81 1mafL1 GLY 128 H 0.11 0.15 0.17 -0.55 8.43 8.32 1mafL1 GLY 128 HA2 0.10 -0.04 0.30 -0.51 4.01 3.86 1mafL1 GLY 128 HA3 0.05 0.19 0.66 -0.51 4.01 4.40 1mafL1 LYS 129 H 0.04 0.07 0.20 -0.55 8.42 8.17 1mafL1 LYS 129 HA -0.24 0.18 0.73 -0.75 4.32 4.24 1mafL1 LYS 129 HB2 -0.07 -0.06 0.18 -0.04 1.87 1.88 1mafL1 LYS 129 HB3 -0.09 0.00 0.00 -0.04 1.79 1.66 1mafL1 LYS 129 HG2 -0.26 -0.01 0.12 -0.04 1.46 1.27 1mafL1 LYS 129 HG3 -0.75 0.04 0.10 -0.04 1.46 0.81 1mafL1 LYS 129 HD2 -0.10 -0.00 0.03 -0.04 1.69 1.57 1mafL1 LYS 129 HD3 -0.20 -0.01 0.02 -0.04 1.68 1.46 1mafL1 LYS 129 HE2 -0.06 -0.02 -0.00 -0.04 2.99 2.87 1mafL1 LYS 129 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1mafL1 ALA 130 H -0.01 0.05 -0.08 -0.55 8.40 7.83 1mafL1 ALA 130 HA -0.12 0.68 0.24 -0.75 4.34 4.39 1mafL1 ALA 130 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36