============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 3 0.840 21.430 43.816 18.235 -99.200 -91.000 TRP 6 1.040 14.131 42.763 19.886 -99.200 -91.000 TRP6 6 1.020 13.170 44.429 21.267 -99.200 -91.000 TYR 21 0.840 5.926 37.542 17.268 -99.200 -91.000 TYR 24 0.840 3.890 31.415 17.477 -99.200 -91.000 PHE 45 1.000 8.815 27.859 4.956 -99.200 -91.000 HIS 47 0.900 12.990 37.314 8.733 -99.200 -91.000 TYR 51 0.840 16.964 37.858 7.499 -99.200 -91.000 TYR 64 0.840 17.578 46.853 7.820 -99.200 -91.000 TYR 66 0.840 13.774 50.937 9.810 -99.200 -91.000 TRP 68 1.040 8.216 52.808 11.332 -99.200 -91.000 TRP6 68 1.020 6.352 52.728 12.778 -99.200 -91.000 TYR 103 0.840 2.075 35.125 20.370 -99.200 -91.000 TYR 107 0.840 0.866 26.748 17.706 -99.200 -91.000 TYR 110 0.840 4.536 23.243 19.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1godA1 SER 1 HA -0.08 0.28 0.00 -0.75 4.49 3.94 1godA1 SER 1 HB2 -0.04 -0.04 0.04 -0.04 3.95 3.87 1godA1 SER 1 HB3 -0.05 0.13 -0.48 -0.04 3.93 3.49 1godA1 MET 2 H -0.19 0.48 0.30 -0.55 8.47 8.51 1godA1 MET 2 HA 0.04 0.04 0.38 -0.75 4.52 4.22 1godA1 MET 2 HB2 -0.11 -0.03 -0.00 -0.04 2.15 1.96 1godA1 MET 2 HB3 -0.06 0.06 0.15 -0.04 2.03 2.13 1godA1 MET 2 HG2 -0.50 0.23 0.23 -0.04 2.63 2.55 1godA1 MET 2 HG3 -1.37 -0.08 0.05 -0.04 2.56 1.12 1godA1 MET 2 HE3 -0.10 0.01 -0.02 -0.04 2.10 1.95 1godA1 TYR 3 H -0.71 0.17 -0.23 -0.55 8.29 6.97 1godA1 TYR 3 HA 0.02 0.03 0.41 -0.75 4.56 4.26 1godA1 TYR 3 HB2 -0.02 0.05 0.01 -0.04 3.06 3.06 1godA1 TYR 3 HB3 -0.07 0.02 0.05 -0.04 2.98 2.93 1godA1 TYR 3 HD2 -0.13 0.03 0.01 -0.04 7.15 7.01 1godA1 TYR 3 HE2 -0.07 0.02 0.01 -0.04 6.85 6.77 1godA1 GLN 4 H 0.07 0.42 -0.24 -0.55 8.47 8.17 1godA1 GLN 4 HA 0.19 0.02 0.49 -0.75 4.36 4.30 1godA1 GLN 4 HB2 -0.14 0.38 0.23 -0.04 2.15 2.58 1godA1 GLN 4 HB3 0.03 -0.06 -0.01 -0.04 2.02 1.94 1godA1 GLN 4 HG2 0.09 -0.03 0.03 -0.04 2.40 2.45 1godA1 GLN 4 HG3 -0.01 -0.08 0.04 -0.04 2.39 2.29 1godA1 GLN 4 HE21 -0.29 0.22 0.12 -0.04 6.97 6.98 1godA1 GLN 4 HE22 0.05 -0.05 0.03 -0.04 7.69 7.67 1godA1 LEU 5 H 0.12 0.59 0.03 -0.55 8.37 8.56 1godA1 LEU 5 HA 0.11 -0.02 0.36 -0.75 4.35 4.05 1godA1 LEU 5 HB2 0.17 -0.01 0.08 -0.04 1.64 1.85 1godA1 LEU 5 HB3 0.14 0.08 0.10 -0.04 1.64 1.91 1godA1 LEU 5 HG 0.04 0.01 -0.44 -0.04 1.64 1.21 1godA1 LEU 5 HD13 -0.13 -0.03 0.04 -0.04 0.93 0.77 1godA1 LEU 5 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1godA1 TRP 6 H 0.32 0.52 -0.60 -0.55 7.97 7.66 1godA1 TRP 6 HA 0.04 -0.07 0.47 -0.75 4.62 4.31 1godA1 TRP 6 HB2 0.04 0.24 0.09 -0.04 3.23 3.56 1godA1 TRP 6 HB3 0.10 0.18 0.16 -0.04 3.23 3.63 1godA1 TRP 6 HD1 0.05 0.04 0.01 -0.04 7.22 7.29 1godA1 TRP 6 HE1 0.07 -0.09 0.04 -0.04 10.20 10.18 1godA1 TRP 6 HE3 0.06 0.13 -0.49 -0.04 7.59 7.25 1godA1 TRP 6 HZ2 0.05 0.00 -0.00 -0.04 7.44 7.45 1godA1 TRP 6 HZ3 0.03 0.03 -0.03 -0.04 7.13 7.12 1godA1 TRP 6 HH2 0.03 0.03 -0.02 -0.04 7.19 7.20 1godA1 LYS 7 H 0.36 0.52 0.01 -0.55 8.42 8.75 1godA1 LYS 7 HA 0.36 0.00 0.54 -0.75 4.32 4.47 1godA1 LYS 7 HB2 0.24 0.12 0.24 -0.04 1.87 2.43 1godA1 LYS 7 HB3 0.21 0.01 0.10 -0.04 1.79 2.07 1godA1 LYS 7 HG2 0.11 -0.06 0.09 -0.04 1.46 1.56 1godA1 LYS 7 HG3 0.13 -0.01 0.05 -0.04 1.46 1.59 1godA1 LYS 7 HD2 0.06 0.02 -0.05 -0.04 1.69 1.68 1godA1 LYS 7 HD3 -0.09 -0.03 -0.04 -0.04 1.68 1.49 1godA1 LYS 7 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.87 1godA1 LYS 7 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1godA1 MET 8 H 0.17 0.72 -0.03 -0.55 8.47 8.78 1godA1 MET 8 HA 0.19 -0.01 0.28 -0.75 4.52 4.23 1godA1 MET 8 HB2 0.08 0.09 0.13 -0.04 2.15 2.40 1godA1 MET 8 HB3 0.04 0.01 -0.04 -0.04 2.03 2.00 1godA1 MET 8 HG2 0.14 -0.03 -0.05 -0.04 2.63 2.64 1godA1 MET 8 HG3 -0.12 0.00 -0.07 -0.04 2.56 2.32 1godA1 MET 8 HE3 -0.45 0.01 -0.12 -0.04 2.10 1.50 1godA1 ILE 9 H -0.01 0.67 -0.06 -0.55 8.25 8.30 1godA1 ILE 9 HA -0.04 0.00 0.42 -0.75 4.18 3.80 1godA1 ILE 9 HB -0.23 0.04 0.09 -0.04 1.89 1.76 1godA1 ILE 9 HG12 -0.16 -0.10 0.02 -0.04 1.49 1.21 1godA1 ILE 9 HG13 -0.09 0.51 0.20 -0.04 1.21 1.79 1godA1 ILE 9 HG23 -0.12 -0.02 -0.05 -0.04 0.93 0.69 1godA1 ILE 9 HD13 -0.22 -0.04 -0.06 -0.04 0.88 0.52 1godA1 LEU 10 H -0.11 0.37 -0.50 -0.55 8.37 7.59 1godA1 LEU 10 HA -0.15 0.04 0.56 -0.75 4.35 4.04 1godA1 LEU 10 HB2 -0.21 0.21 0.28 -0.04 1.64 1.88 1godA1 LEU 10 HB3 -0.01 -0.01 0.23 -0.04 1.64 1.81 1godA1 LEU 10 HG -0.21 -0.06 -0.04 -0.04 1.64 1.29 1godA1 LEU 10 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 1godA1 LEU 10 HD23 -0.08 0.04 -0.20 -0.04 0.89 0.61 1godA1 GLN 11 H -0.02 0.51 0.11 -0.55 8.47 8.53 1godA1 GLN 11 HA 0.01 0.00 0.31 -0.75 4.36 3.93 1godA1 GLN 11 HB2 -0.41 -0.01 -0.00 -0.04 2.15 1.68 1godA1 GLN 11 HB3 -0.39 -0.07 0.08 -0.04 2.02 1.59 1godA1 GLN 11 HG2 -0.07 0.37 0.12 -0.04 2.40 2.78 1godA1 GLN 11 HG3 0.11 0.04 -0.05 -0.04 2.39 2.45 1godA1 GLN 11 HE21 -0.38 -0.04 -0.15 -0.04 6.97 6.36 1godA1 GLN 11 HE22 0.02 -0.02 -0.20 -0.04 7.69 7.44 1godA1 GLU 12 H 0.12 0.17 -0.85 -0.55 8.60 7.50 1godA1 GLU 12 HA 0.24 0.09 0.63 -0.75 4.29 4.49 1godA1 GLU 12 HB2 0.15 0.20 0.05 -0.04 2.09 2.46 1godA1 GLU 12 HB3 0.05 -0.04 0.14 -0.04 1.99 2.10 1godA1 GLU 12 HG2 0.04 -0.15 -0.30 -0.04 2.34 1.88 1godA1 GLU 12 HG3 0.03 0.02 -0.09 -0.04 2.34 2.26 1godA1 THR 13 H 0.04 0.54 0.22 -0.55 8.28 8.53 1godA1 THR 13 HA 0.05 0.14 0.73 -0.75 4.39 4.55 1godA1 THR 13 HB 0.10 -0.06 -0.07 -0.04 4.32 4.24 1godA1 THR 13 HG23 0.08 -0.01 -0.12 -0.04 1.22 1.13 1godA1 GLY 15 H 0.02 0.54 0.27 -0.55 8.43 8.71 1godA1 GLY 15 HA2 0.00 0.04 0.28 -0.51 4.01 3.82 1godA1 GLY 15 HA3 0.01 0.08 0.62 -0.51 4.01 4.22 1godA1 LYS 16 H -0.04 0.18 0.12 -0.55 8.42 8.12 1godA1 LYS 16 HA -0.06 0.19 0.84 -0.75 4.32 4.52 1godA1 LYS 16 HB2 -0.01 -0.02 -0.20 -0.04 1.87 1.59 1godA1 LYS 16 HB3 -0.10 -0.04 0.00 -0.04 1.79 1.62 1godA1 LYS 16 HG2 -0.06 0.05 -0.25 -0.04 1.46 1.16 1godA1 LYS 16 HG3 0.00 -0.05 -0.95 -0.04 1.46 0.42 1godA1 LYS 16 HD2 0.06 0.08 -0.12 -0.04 1.69 1.67 1godA1 LYS 16 HD3 0.19 -0.04 -0.15 -0.04 1.68 1.63 1godA1 LYS 16 HE2 0.06 -0.01 -0.08 -0.04 2.99 2.92 1godA1 LYS 16 HE3 -0.20 -0.04 -0.11 -0.04 2.99 2.60 1godA1 ASN 17 H -0.09 0.17 0.09 -0.55 8.53 8.15 1godA1 ASN 17 HA -0.61 0.11 0.61 -0.75 4.76 4.12 1godA1 ASN 17 HB2 0.03 0.03 0.15 -0.04 2.88 3.04 1godA1 ASN 17 HB3 0.10 -0.04 0.01 -0.04 2.79 2.82 1godA1 ASN 17 HD21 0.62 0.02 -0.03 -0.04 7.03 7.59 1godA1 ASN 17 HD22 0.04 -0.00 -0.13 -0.04 7.74 7.61 1godA1 ALA 18 H -1.16 0.24 0.15 -0.55 8.40 7.08 1godA1 ALA 18 HA 0.02 0.07 0.23 -0.75 4.34 3.91 1godA1 ALA 18 HB3 -0.44 0.02 0.11 -0.04 1.41 1.06 1godA1 VAL 19 H 0.33 0.11 0.01 -0.55 8.24 8.15 1godA1 VAL 19 HA 0.17 0.03 0.37 -0.75 4.13 3.95 1godA1 VAL 19 HB 0.26 0.06 0.02 -0.04 2.12 2.42 1godA1 VAL 19 HG13 0.15 0.02 -0.03 -0.04 0.97 1.08 1godA1 VAL 19 HG23 0.54 -0.01 0.06 -0.04 0.95 1.51 1godA1 PRO 20 HA 0.09 0.07 0.39 -0.51 4.44 4.47 1godA1 PRO 20 HB2 0.04 0.03 0.08 -0.04 2.28 2.39 1godA1 PRO 20 HB3 0.06 0.02 0.03 -0.04 2.02 2.10 1godA1 PRO 20 HG2 0.16 -0.02 -0.01 -0.04 2.03 2.13 1godA1 PRO 20 HG3 0.15 0.04 0.00 -0.04 2.03 2.19 1godA1 PRO 20 HD2 0.16 -0.02 -0.75 -0.04 3.68 3.03 1godA1 PRO 20 HD3 0.30 0.04 -0.02 -0.04 3.65 3.92 1godA1 SER 21 H -0.02 0.56 0.03 -0.55 8.46 8.48 1godA1 SER 21 HA 0.07 0.17 0.80 -0.75 4.49 4.78 1godA1 SER 21 HB2 -0.38 -0.02 -0.07 -0.04 3.95 3.44 1godA1 SER 21 HB3 -0.09 -0.04 0.06 -0.04 3.93 3.82 1godA1 TYR 22 H 0.08 0.62 -0.01 -0.55 8.29 8.43 1godA1 TYR 22 HA 0.08 0.12 0.96 -0.75 4.56 4.96 1godA1 TYR 22 HB2 -0.04 0.02 -0.04 -0.04 3.06 2.95 1godA1 TYR 22 HB3 -0.07 -0.03 -0.07 -0.04 2.98 2.77 1godA1 TYR 22 HD2 -0.24 -0.05 -0.08 -0.04 7.15 6.74 1godA1 TYR 22 HE2 -0.23 -0.03 -0.10 -0.04 6.85 6.44 1godA1 GLY 23 H 0.16 0.29 0.07 -0.55 8.43 8.39 1godA1 GLY 23 HA2 0.12 -0.00 0.25 -0.51 4.01 3.87 1godA1 GLY 23 HA3 0.13 0.05 0.38 -0.51 4.01 4.05 1godA1 LEU 24 H 0.14 0.07 -0.68 -0.55 8.37 7.36 1godA1 LEU 24 HA 0.10 0.09 0.75 -0.75 4.35 4.53 1godA1 LEU 24 HB2 0.09 -0.05 -0.06 -0.04 1.64 1.57 1godA1 LEU 24 HB3 0.08 0.11 0.16 -0.04 1.64 1.96 1godA1 LEU 24 HG 0.06 0.04 0.07 -0.04 1.64 1.77 1godA1 LEU 24 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.93 1godA1 LEU 24 HD23 0.05 -0.03 -0.03 -0.04 0.89 0.85 1godA1 TYR 25 H 0.23 0.54 -0.10 -0.55 8.29 8.41 1godA1 TYR 25 HA 0.05 0.21 0.23 -0.75 4.56 4.30 1godA1 TYR 25 HB2 0.01 0.12 0.15 -0.04 3.06 3.30 1godA1 TYR 25 HB3 0.06 -0.07 0.04 -0.04 2.98 2.97 1godA1 TYR 25 HD2 -0.27 0.11 -0.17 -0.04 7.15 6.79 1godA1 TYR 25 HE2 -0.47 -0.13 0.03 -0.04 6.85 6.24 1godA1 GLY 26 H -0.66 0.08 0.06 -0.55 8.43 7.36 1godA1 GLY 26 HA2 -0.58 0.05 0.35 -0.51 4.01 3.32 1godA1 GLY 26 HA3 -0.03 -0.24 0.37 -0.51 4.01 3.60 1godA1 CYS 27 H -0.10 -0.09 0.14 -0.55 8.50 7.90 1godA1 CYS 27 HA 0.05 0.29 0.58 -0.75 4.58 4.75 1godA1 CYS 27 HB2 -0.07 -0.03 -0.20 -0.04 2.97 2.64 1godA1 CYS 27 HB3 -0.01 -0.01 -0.23 -0.04 2.97 2.68 1godA1 ASN 28 H 0.04 -0.10 -0.03 -0.55 8.53 7.89 1godA1 ASN 28 HA 0.07 0.32 0.69 -0.75 4.76 5.08 1godA1 ASN 28 HB2 0.09 0.01 0.13 -0.04 2.88 3.06 1godA1 ASN 28 HB3 0.14 0.08 -0.16 -0.04 2.79 2.80 1godA1 ASN 28 HD21 -0.21 0.25 0.07 -0.04 7.03 7.10 1godA1 ASN 28 HD22 -0.00 -0.11 -0.04 -0.04 7.74 7.54 1godA1 CYS 29 H 0.09 -0.06 -0.02 -0.55 8.50 7.96 1godA1 CYS 29 HA 0.05 -0.05 0.27 -0.75 4.58 4.09 1godA1 CYS 29 HB2 0.17 0.33 -0.03 -0.04 2.97 3.40 1godA1 CYS 29 HB3 0.12 0.12 -0.03 -0.04 2.97 3.13 1godA1 GLY 30 H 0.08 0.03 -0.70 -0.55 8.43 7.29 1godA1 GLY 30 HA2 0.08 0.28 0.32 -0.51 4.01 4.17 1godA1 GLY 30 HA3 0.07 -0.03 0.17 -0.51 4.01 3.71 1godA1 VAL 31 H 0.06 0.16 0.06 -0.55 8.24 7.97 1godA1 VAL 31 HA 0.06 0.20 0.92 -0.75 4.13 4.55 1godA1 VAL 31 HB 0.05 -0.03 0.22 -0.04 2.12 2.32 1godA1 VAL 31 HG13 0.06 -0.01 0.03 -0.04 0.97 1.01 1godA1 VAL 31 HG23 0.06 0.03 0.06 -0.04 0.95 1.06 1godA1 GLY 32 H 0.05 0.24 0.04 -0.55 8.43 8.21 1godA1 GLY 32 HA2 0.04 -0.01 0.27 -0.51 4.01 3.80 1godA1 GLY 32 HA3 0.04 0.15 0.85 -0.51 4.01 4.54 1godA1 SER 33 H 0.05 0.14 -0.08 -0.55 8.46 8.03 1godA1 SER 33 HA 0.04 0.16 0.94 -0.75 4.49 4.87 1godA1 SER 33 HB2 0.05 0.29 -0.21 -0.04 3.95 4.03 1godA1 SER 33 HB3 0.04 0.02 -0.07 -0.04 3.93 3.88 1godA1 ARG 34 H 0.03 0.28 0.22 -0.55 8.46 8.44 1godA1 ARG 34 HA 0.06 -0.00 0.46 -0.75 4.34 4.10 1godA1 ARG 34 HB2 0.06 -0.06 -0.26 -0.04 1.90 1.60 1godA1 ARG 34 HB3 0.07 -0.07 -0.04 -0.04 1.80 1.72 1godA1 ARG 34 HG2 0.20 -0.09 0.20 -0.04 1.67 1.94 1godA1 ARG 34 HG3 0.10 0.32 0.14 -0.04 1.67 2.19 1godA1 ARG 34 HD2 0.15 -0.04 -0.04 -0.04 3.22 3.24 1godA1 ARG 34 HD3 0.28 -0.02 0.02 -0.04 3.22 3.46 1godA1 GLY 35 H -0.06 0.32 0.12 -0.55 8.43 8.26 1godA1 GLY 35 HA2 -0.06 -0.01 0.19 -0.51 4.01 3.61 1godA1 GLY 35 HA3 -0.04 0.18 0.41 -0.51 4.01 4.05 1godA1 LYS 36 H -0.09 0.19 -0.26 -0.55 8.42 7.71 1godA1 LYS 36 HA -0.20 0.03 0.40 -0.75 4.32 3.80 1godA1 LYS 36 HB2 -0.07 -0.03 0.05 -0.04 1.87 1.78 1godA1 LYS 36 HB3 -0.08 0.03 -0.01 -0.04 1.79 1.69 1godA1 LYS 36 HG2 -0.09 0.04 -0.01 -0.04 1.46 1.36 1godA1 LYS 36 HG3 -0.11 -0.01 0.03 -0.04 1.46 1.33 1godA1 LYS 36 HD2 -0.05 -0.00 -0.01 -0.04 1.69 1.59 1godA1 LYS 36 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 1godA1 LYS 36 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 1godA1 LYS 36 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1godA1 PRO 37 HA -0.10 -0.11 0.40 -0.51 4.44 4.11 1godA1 PRO 37 HB2 -0.07 0.03 -0.02 -0.04 2.28 2.18 1godA1 PRO 37 HB3 -0.03 -0.09 -0.21 -0.04 2.02 1.64 1godA1 PRO 37 HG2 -0.21 0.04 0.07 -0.04 2.03 1.89 1godA1 PRO 37 HG3 -0.25 0.08 0.07 -0.04 2.03 1.89 1godA1 PRO 37 HD2 -0.24 0.07 0.20 -0.04 3.68 3.67 1godA1 PRO 37 HD3 -0.42 0.23 0.28 -0.04 3.65 3.69 1godA1 LYS 38 H -0.17 -0.05 0.22 -0.55 8.42 7.86 1godA1 LYS 38 HA -0.19 0.24 0.54 -0.75 4.32 4.17 1godA1 LYS 38 HB2 -0.84 -0.10 0.08 -0.04 1.87 0.97 1godA1 LYS 38 HB3 -1.02 0.08 0.13 -0.04 1.79 0.94 1godA1 LYS 38 HG2 -0.50 -0.31 0.18 -0.04 1.46 0.78 1godA1 LYS 38 HG3 -1.36 0.08 0.03 -0.04 1.46 0.18 1godA1 LYS 38 HD2 -0.24 0.09 -0.23 -0.04 1.69 1.27 1godA1 LYS 38 HD3 -0.21 0.00 -0.05 -0.04 1.68 1.38 1godA1 LYS 38 HE2 -0.07 0.09 -0.01 -0.04 2.99 2.95 1godA1 LYS 38 HE3 -0.26 0.02 -0.04 -0.04 2.99 2.68 1godA1 ASP 39 H 0.01 0.01 -0.09 -0.55 8.40 7.78 1godA1 ASP 39 HA 0.05 0.20 0.26 -0.75 4.63 4.38 1godA1 ASP 39 HB2 0.11 -0.06 0.20 -0.04 2.71 2.92 1godA1 ASP 39 HB3 0.21 0.40 0.17 -0.04 2.70 3.45 1godA1 ALA 40 H 0.04 0.27 0.11 -0.55 8.40 8.27 1godA1 ALA 40 HA 0.00 0.08 0.34 -0.75 4.34 4.01 1godA1 ALA 40 HB3 0.00 0.05 0.07 -0.04 1.41 1.48 1godA1 THR 41 H -0.04 0.15 -0.22 -0.55 8.28 7.63 1godA1 THR 41 HA -0.15 0.11 0.35 -0.75 4.39 3.94 1godA1 THR 41 HB -0.33 -0.05 0.03 -0.04 4.32 3.93 1godA1 THR 41 HG23 -0.86 0.00 -0.20 -0.04 1.22 0.12 1godA1 ASP 42 H 0.03 0.06 -0.19 -0.55 8.40 7.76 1godA1 ASP 42 HA 0.06 0.06 0.33 -0.75 4.63 4.32 1godA1 ASP 42 HB2 0.14 0.06 0.18 -0.04 2.71 3.05 1godA1 ASP 42 HB3 0.00 -0.04 0.17 -0.04 2.70 2.80 1godA1 ARG 43 H 0.01 0.65 -0.23 -0.55 8.46 8.34 1godA1 ARG 43 HA 0.11 0.00 0.41 -0.75 4.34 4.11 1godA1 ARG 43 HB2 0.02 0.16 0.08 -0.04 1.90 2.12 1godA1 ARG 43 HB3 0.07 0.02 -0.07 -0.04 1.80 1.77 1godA1 ARG 43 HG2 0.05 -0.01 0.02 -0.04 1.67 1.69 1godA1 ARG 43 HG3 0.00 -0.04 -0.10 -0.04 1.67 1.50 1godA1 ARG 43 HD2 0.04 0.03 -0.05 -0.04 3.22 3.20 1godA1 ARG 43 HD3 0.05 0.02 -0.04 -0.04 3.22 3.21 1godA1 CYS 44 H -0.03 0.52 -0.07 -0.55 8.50 8.38 1godA1 CYS 44 HA -0.03 -0.00 0.35 -0.75 4.58 4.14 1godA1 CYS 44 HB2 -0.15 0.22 0.20 -0.04 2.97 3.20 1godA1 CYS 44 HB3 -0.14 -0.05 0.05 -0.04 2.97 2.79 1godA1 CYS 45 H -0.05 0.40 -0.23 -0.55 8.50 8.07 1godA1 CYS 45 HA -0.06 0.00 0.29 -0.75 4.58 4.07 1godA1 CYS 45 HB2 0.03 0.03 0.10 -0.04 2.97 3.09 1godA1 CYS 45 HB3 0.02 0.12 -0.20 -0.04 2.97 2.87 1godA1 PHE 46 H 0.17 0.38 -0.13 -0.55 8.34 8.20 1godA1 PHE 46 HA -0.01 0.03 0.37 -0.75 4.62 4.26 1godA1 PHE 46 HB2 -0.02 -0.06 0.16 -0.04 3.15 3.19 1godA1 PHE 46 HB3 -0.02 0.16 0.30 -0.04 3.06 3.46 1godA1 PHE 46 HD2 -0.01 -0.01 0.02 -0.04 7.28 7.24 1godA1 PHE 46 HE2 -0.01 0.04 -0.10 -0.04 7.38 7.27 1godA1 PHE 46 HZ -0.01 0.11 -0.45 -0.04 7.32 6.93 1godA1 VAL 47 H -0.00 0.64 -0.03 -0.55 8.24 8.30 1godA1 VAL 47 HA -0.52 -0.01 0.47 -0.75 4.13 3.32 1godA1 VAL 47 HB -0.06 0.13 0.10 -0.04 2.12 2.24 1godA1 VAL 47 HG13 -0.11 -0.02 -0.09 -0.04 0.97 0.71 1godA1 VAL 47 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 1godA1 HIS 48 H -0.03 0.71 -0.08 -0.55 8.41 8.47 1godA1 HIS 48 HA -0.20 -0.05 0.37 -0.75 4.63 4.00 1godA1 HIS 48 HB2 -0.19 -0.03 0.05 -0.04 3.26 3.05 1godA1 HIS 48 HB3 -0.20 0.17 0.09 -0.04 3.20 3.22 1godA1 HIS 48 HD2 -0.20 0.08 -0.21 -0.04 6.97 6.59 1godA1 HIS 48 HE1 -0.70 -0.01 -0.04 -0.04 7.75 6.96 1godA1 LYS 49 H -0.16 0.43 -0.60 -0.55 8.42 7.53 1godA1 LYS 49 HA -0.20 0.04 0.59 -0.75 4.32 3.99 1godA1 LYS 49 HB2 -0.09 0.28 0.25 -0.04 1.87 2.27 1godA1 LYS 49 HB3 -0.05 -0.09 0.00 -0.04 1.79 1.62 1godA1 LYS 49 HG2 -0.00 -0.09 0.02 -0.04 1.46 1.35 1godA1 LYS 49 HG3 0.01 0.10 -0.04 -0.04 1.46 1.49 1godA1 LYS 49 HD2 0.09 -0.04 0.04 -0.04 1.69 1.74 1godA1 LYS 49 HD3 0.05 -0.11 0.02 -0.04 1.68 1.60 1godA1 LYS 49 HE2 0.05 -0.10 0.03 -0.04 2.99 2.94 1godA1 LYS 49 HE3 0.07 0.41 0.05 -0.04 2.99 3.47 1godA1 CYS 50 H -0.31 0.40 0.11 -0.55 8.50 8.15 1godA1 CYS 50 HA -0.11 0.01 0.39 -0.75 4.58 4.12 1godA1 CYS 50 HB2 -0.27 0.09 0.14 -0.04 2.97 2.89 1godA1 CYS 50 HB3 -0.15 -0.04 0.02 -0.04 2.97 2.76 1godA1 CYS 51 H -0.18 0.58 -0.23 -0.55 8.50 8.12 1godA1 CYS 51 HA -0.07 0.00 0.35 -0.75 4.58 4.11 1godA1 CYS 51 HB2 -0.13 0.13 0.08 -0.04 2.97 3.00 1godA1 CYS 51 HB3 -0.20 0.09 0.04 -0.04 2.97 2.87 1godA1 TYR 52 H -0.10 0.45 -0.24 -0.55 8.29 7.86 1godA1 TYR 52 HA -0.12 -0.07 0.45 -0.75 4.56 4.07 1godA1 TYR 52 HB2 -0.19 0.26 0.24 -0.04 3.06 3.32 1godA1 TYR 52 HB3 -0.10 -0.06 0.04 -0.04 2.98 2.82 1godA1 TYR 52 HD2 -0.14 -0.05 0.01 -0.04 7.15 6.93 1godA1 TYR 52 HE2 0.05 -0.03 0.01 -0.04 6.85 6.84 1godA1 LYS 53 H 0.00 0.38 -0.58 -0.55 8.42 7.67 1godA1 LYS 53 HA 0.01 0.02 0.40 -0.75 4.32 3.99 1godA1 LYS 53 HB2 -0.03 0.14 0.21 -0.04 1.87 2.15 1godA1 LYS 53 HB3 -0.02 -0.07 0.14 -0.04 1.79 1.79 1godA1 LYS 53 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.42 1godA1 LYS 53 HG3 0.01 -0.00 -0.00 -0.04 1.46 1.42 1godA1 LYS 53 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.57 1godA1 LYS 53 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 1godA1 LYS 53 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1godA1 LYS 53 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1godA1 LYS 57 H -0.01 0.21 -0.85 -0.55 8.42 7.22 1godA1 LYS 57 HA -0.02 0.14 0.85 -0.75 4.32 4.54 1godA1 LYS 57 HB2 -0.02 0.14 0.13 -0.04 1.87 2.08 1godA1 LYS 57 HB3 -0.02 -0.14 0.04 -0.04 1.79 1.63 1godA1 LYS 57 HG2 -0.03 0.14 -0.12 -0.04 1.46 1.41 1godA1 LYS 57 HG3 -0.03 -0.07 0.02 -0.04 1.46 1.35 1godA1 LYS 57 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.55 1godA1 LYS 57 HD3 -0.02 -0.08 0.04 -0.04 1.68 1.58 1godA1 LYS 57 HE2 -0.02 -0.08 0.00 -0.04 2.99 2.86 1godA1 LYS 57 HE3 -0.02 0.18 -0.00 -0.04 2.99 3.10 1godA1 LEU 58 H -0.04 0.31 0.05 -0.55 8.37 8.15 1godA1 LEU 58 HA -0.03 -0.04 0.60 -0.75 4.35 4.12 1godA1 LEU 58 HB2 -0.09 0.17 0.33 -0.04 1.64 2.01 1godA1 LEU 58 HB3 -0.06 -0.10 0.16 -0.04 1.64 1.59 1godA1 LEU 58 HG -0.06 0.02 0.26 -0.04 1.64 1.82 1godA1 LEU 58 HD13 -0.34 0.02 0.20 -0.04 0.93 0.77 1godA1 LEU 58 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.76 1godA1 THR 59 H -0.02 0.28 0.24 -0.55 8.28 8.24 1godA1 THR 59 HA -0.02 0.22 0.71 -0.75 4.39 4.55 1godA1 THR 59 HB -0.01 -0.03 0.20 -0.04 4.32 4.43 1godA1 THR 59 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.09 1godA1 ASP 60 H -0.02 0.01 -0.26 -0.55 8.40 7.57 1godA1 ASP 60 HA -0.01 0.24 0.75 -0.75 4.63 4.85 1godA1 ASP 60 HB2 -0.01 -0.08 -0.01 -0.04 2.71 2.57 1godA1 ASP 60 HB3 -0.01 -0.05 0.15 -0.04 2.70 2.75 1godA1 CYS 61 H -0.03 0.29 -0.10 -0.55 8.50 8.11 1godA1 CYS 61 HA -0.02 0.08 0.50 -0.75 4.58 4.39 1godA1 CYS 61 HB2 -0.01 0.06 -0.08 -0.04 2.97 2.90 1godA1 CYS 61 HB3 -0.01 0.07 -0.21 -0.04 2.97 2.78 1godA1 SER 67 H -0.03 0.13 0.11 -0.55 8.46 8.12 1godA1 SER 67 HA -0.07 0.28 0.71 -0.75 4.49 4.65 1godA1 SER 67 HB2 -0.03 0.10 0.13 -0.04 3.95 4.11 1godA1 SER 67 HB3 -0.02 0.04 0.16 -0.04 3.93 4.07 1godA1 PRO 68 HA -0.16 0.16 0.41 -0.51 4.44 4.35 1godA1 PRO 68 HB2 -0.90 0.04 0.05 -0.04 2.28 1.43 1godA1 PRO 68 HB3 -0.93 0.02 0.15 -0.04 2.02 1.21 1godA1 PRO 68 HG2 -0.21 0.00 0.07 -0.04 2.03 1.85 1godA1 PRO 68 HG3 -0.61 0.12 0.15 -0.04 2.03 1.65 1godA1 PRO 68 HD2 -0.12 0.02 0.31 -0.04 3.68 3.86 1godA1 PRO 68 HD3 -0.21 0.39 0.39 -0.04 3.65 4.19 1godA1 LYS 69 H -0.06 0.01 -0.34 -0.55 8.42 7.46 1godA1 LYS 69 HA -0.02 0.07 0.49 -0.75 4.32 4.11 1godA1 LYS 69 HB2 -0.00 0.06 0.10 -0.04 1.87 1.98 1godA1 LYS 69 HB3 -0.02 -0.12 0.13 -0.04 1.79 1.75 1godA1 LYS 69 HG2 -0.00 0.00 -0.04 -0.04 1.46 1.38 1godA1 LYS 69 HG3 -0.05 -0.03 -0.11 -0.04 1.46 1.22 1godA1 LYS 69 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.68 1godA1 LYS 69 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 1godA1 LYS 69 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 1godA1 LYS 69 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1godA1 THR 70 H -0.03 0.02 0.01 -0.55 8.28 7.73 1godA1 THR 70 HA -0.00 0.18 0.91 -0.75 4.39 4.73 1godA1 THR 70 HB 0.02 0.02 -0.03 -0.04 4.32 4.30 1godA1 THR 70 HG23 0.06 0.00 -0.03 -0.04 1.22 1.21 1godA1 ASP 71 H -0.03 0.23 0.03 -0.55 8.40 8.08 1godA1 ASP 71 HA -0.01 -0.02 0.45 -0.75 4.63 4.30 1godA1 ASP 71 HB2 -0.02 0.30 0.10 -0.04 2.71 3.05 1godA1 ASP 71 HB3 0.01 -0.03 -0.09 -0.04 2.70 2.54 1godA1 SER 72 H -0.02 0.09 0.22 -0.55 8.46 8.20 1godA1 SER 72 HA -0.24 0.24 0.89 -0.75 4.49 4.63 1godA1 SER 72 HB2 -0.06 0.07 0.04 -0.04 3.95 3.96 1godA1 SER 72 HB3 -0.04 0.02 0.07 -0.04 3.93 3.93 1godA1 TYR 73 H -0.65 0.19 0.12 -0.55 8.29 7.40 1godA1 TYR 73 HA 0.05 0.09 0.63 -0.75 4.56 4.58 1godA1 TYR 73 HB2 0.07 -0.03 -0.01 -0.04 3.06 3.05 1godA1 TYR 73 HB3 0.04 -0.01 -0.00 -0.04 2.98 2.96 1godA1 TYR 73 HD2 0.12 0.00 -0.36 -0.04 7.15 6.87 1godA1 TYR 73 HE2 -0.04 0.00 -0.15 -0.04 6.85 6.62 1godA1 SER 74 H 0.26 0.12 0.06 -0.55 8.46 8.36 1godA1 SER 74 HA 0.22 0.19 0.95 -0.75 4.49 5.09 1godA1 SER 74 HB2 0.10 0.00 0.02 -0.04 3.95 4.03 1godA1 SER 74 HB3 0.12 -0.14 0.12 -0.04 3.93 3.98 1godA1 TYR 75 H 0.17 0.29 0.22 -0.55 8.29 8.42 1godA1 TYR 75 HA 0.10 0.47 0.67 -0.75 4.56 5.04 1godA1 TYR 75 HB2 0.10 -0.05 -0.09 -0.04 3.06 2.97 1godA1 TYR 75 HB3 0.17 -0.05 -0.47 -0.04 2.98 2.59 1godA1 TYR 75 HD2 0.32 0.02 -0.10 -0.04 7.15 7.35 1godA1 TYR 75 HE2 0.32 -0.01 -0.13 -0.04 6.85 6.99 1godA1 SER 76 H 0.28 0.51 0.30 -0.55 8.46 9.00 1godA1 SER 76 HA -0.20 0.14 0.71 -0.75 4.49 4.39 1godA1 SER 76 HB2 0.09 -0.00 -0.02 -0.04 3.95 3.97 1godA1 SER 76 HB3 0.03 -0.06 0.13 -0.04 3.93 4.00 1godA1 TRP 77 H 0.22 0.18 0.05 -0.55 7.97 7.87 1godA1 TRP 77 HA 0.09 0.40 0.79 -0.75 4.62 5.15 1godA1 TRP 77 HB2 0.02 -0.02 -0.00 -0.04 3.23 3.18 1godA1 TRP 77 HB3 0.04 -0.11 0.05 -0.04 3.23 3.16 1godA1 TRP 77 HD1 0.34 0.10 -0.32 -0.04 7.22 7.29 1godA1 TRP 77 HE1 0.17 -0.01 -0.15 -0.04 10.20 10.17 1godA1 TRP 77 HE3 0.04 -0.15 -0.05 -0.04 7.59 7.39 1godA1 TRP 77 HZ2 0.05 0.04 -0.28 -0.04 7.44 7.22 1godA1 TRP 77 HZ3 0.03 0.00 -0.00 -0.04 7.13 7.12 1godA1 TRP 77 HH2 0.03 0.31 -0.05 -0.04 7.19 7.45 1godA1 LYS 78 H 0.02 0.46 0.00 -0.55 8.42 8.35 1godA1 LYS 78 HA 0.05 0.01 0.50 -0.75 4.32 4.13 1godA1 LYS 78 HB2 0.01 0.00 0.06 -0.04 1.87 1.90 1godA1 LYS 78 HB3 -0.04 0.04 0.16 -0.04 1.79 1.92 1godA1 LYS 78 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 1godA1 LYS 78 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.41 1godA1 LYS 78 HD2 -0.02 0.06 -0.18 -0.04 1.69 1.50 1godA1 LYS 78 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.55 1godA1 LYS 78 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1godA1 LYS 78 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1godA1 ASP 79 H 0.08 0.30 0.28 -0.55 8.40 8.51 1godA1 ASP 79 HA 0.08 -0.01 0.39 -0.75 4.63 4.33 1godA1 ASP 79 HB2 -0.01 -0.01 -0.29 -0.04 2.71 2.36 1godA1 ASP 79 HB3 -0.02 0.04 0.17 -0.04 2.70 2.86 1godA1 LYS 80 H 0.15 0.10 -0.07 -0.55 8.42 8.04 1godA1 LYS 80 HA -0.58 0.00 0.24 -0.75 4.32 3.23 1godA1 LYS 80 HB2 -0.17 0.23 0.13 -0.04 1.87 2.02 1godA1 LYS 80 HB3 -0.18 0.01 0.14 -0.04 1.79 1.72 1godA1 LYS 80 HG2 0.01 -0.07 -0.48 -0.04 1.46 0.88 1godA1 LYS 80 HG3 0.01 0.01 -0.08 -0.04 1.46 1.36 1godA1 LYS 80 HD2 0.16 0.04 -0.01 -0.04 1.69 1.83 1godA1 LYS 80 HD3 0.32 0.02 0.03 -0.04 1.68 2.01 1godA1 LYS 80 HE2 0.17 0.02 -0.00 -0.04 2.99 3.13 1godA1 LYS 80 HE3 0.22 -0.07 0.01 -0.04 2.99 3.12 1godA1 THR 81 H -0.44 0.11 -1.12 -0.55 8.28 6.29 1godA1 THR 81 HA -0.64 0.20 1.03 -0.75 4.39 4.22 1godA1 THR 81 HB -0.19 0.07 0.01 -0.04 4.32 4.16 1godA1 THR 81 HG23 -0.16 0.05 -0.08 -0.04 1.22 0.99 1godA1 ILE 82 H -0.40 0.16 0.10 -0.55 8.25 7.56 1godA1 ILE 82 HA 0.19 0.20 0.53 -0.75 4.18 4.35 1godA1 ILE 82 HB -0.01 -0.02 0.05 -0.04 1.89 1.87 1godA1 ILE 82 HG12 0.50 -0.00 -0.04 -0.04 1.49 1.91 1godA1 ILE 82 HG13 -0.07 -0.03 -0.01 -0.04 1.21 1.06 1godA1 ILE 82 HG23 0.14 -0.01 -0.06 -0.04 0.93 0.95 1godA1 ILE 82 HD13 0.04 0.01 -0.00 -0.04 0.88 0.89 1godA1 VAL 83 H 0.33 0.48 0.22 -0.55 8.24 8.71 1godA1 VAL 83 HA 0.04 0.06 0.66 -0.75 4.13 4.14 1godA1 VAL 83 HB 0.02 0.08 -0.05 -0.04 2.12 2.12 1godA1 VAL 83 HG13 0.08 0.02 -0.18 -0.04 0.97 0.85 1godA1 VAL 83 HG23 0.05 0.01 -0.16 -0.04 0.95 0.81 1godA1 CYS 84 H 0.03 0.11 0.02 -0.55 8.50 8.11 1godA1 CYS 84 HA 0.15 0.09 0.51 -0.75 4.58 4.58 1godA1 CYS 84 HB2 -0.03 -0.07 0.17 -0.04 2.97 3.01 1godA1 CYS 84 HB3 -0.04 0.02 0.10 -0.04 2.97 3.01 1godA1 GLY 85 H 0.01 0.02 0.07 -0.55 8.43 7.98 1godA1 GLY 85 HA2 0.02 -0.04 0.39 -0.51 4.01 3.87 1godA1 GLY 85 HA3 0.03 0.04 0.29 -0.51 4.01 3.86 1godA1 ASP 86 H 0.03 0.17 0.12 -0.55 8.40 8.17 1godA1 ASP 86 HA 0.04 0.12 0.50 -0.75 4.63 4.54 1godA1 ASP 86 HB2 0.07 -0.13 0.20 -0.04 2.71 2.81 1godA1 ASP 86 HB3 0.09 0.34 -0.38 -0.04 2.70 2.71 1godA1 ASN 87 H 0.05 0.09 0.15 -0.55 8.53 8.28 1godA1 ASN 87 HA 0.02 0.10 0.58 -0.75 4.76 4.71 1godA1 ASN 87 HB2 0.03 0.01 0.03 -0.04 2.88 2.91 1godA1 ASN 87 HB3 0.02 -0.03 0.13 -0.04 2.79 2.87 1godA1 ASN 87 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 1godA1 ASN 87 HD22 0.02 -0.00 0.03 -0.04 7.74 7.75 1godA1 ASN 88 H 0.02 0.08 0.17 -0.55 8.53 8.25 1godA1 ASN 88 HA 0.01 0.06 0.38 -0.75 4.76 4.46 1godA1 ASN 88 HB2 0.03 0.06 -0.37 -0.04 2.88 2.56 1godA1 ASN 88 HB3 0.03 -0.19 0.08 -0.04 2.79 2.67 1godA1 ASN 88 HD21 0.01 0.05 0.05 -0.04 7.03 7.10 1godA1 ASN 88 HD22 0.02 -0.01 0.01 -0.04 7.74 7.71 1godA1 PRO 89 HA 0.00 0.25 0.80 -0.51 4.44 4.98 1godA1 PRO 89 HB2 -0.00 0.07 -0.01 -0.04 2.28 2.29 1godA1 PRO 89 HB3 0.00 0.10 0.02 -0.04 2.02 2.11 1godA1 PRO 89 HG2 -0.00 0.07 0.12 -0.04 2.03 2.17 1godA1 PRO 89 HG3 0.00 0.11 0.08 -0.04 2.03 2.18 1godA1 PRO 89 HD2 0.01 -0.21 0.32 -0.04 3.68 3.75 1godA1 PRO 89 HD3 0.01 0.17 0.26 -0.04 3.65 4.04 1godA1 CYS 90 H 0.00 0.22 0.16 -0.55 8.50 8.33 1godA1 CYS 90 HA -0.01 0.09 0.43 -0.75 4.58 4.33 1godA1 CYS 90 HB2 -0.01 0.05 0.09 -0.04 2.97 3.06 1godA1 CYS 90 HB3 -0.00 0.05 -0.03 -0.04 2.97 2.95 1godA1 LEU 92 H 0.02 0.10 -0.27 -0.55 8.37 7.68 1godA1 LEU 92 HA 0.08 0.10 0.24 -0.75 4.35 4.01 1godA1 LEU 92 HB2 0.06 0.05 -0.03 -0.04 1.64 1.68 1godA1 LEU 92 HB3 0.14 -0.01 -0.12 -0.04 1.64 1.62 1godA1 LEU 92 HG 0.12 0.10 -0.21 -0.04 1.64 1.61 1godA1 LEU 92 HD13 0.06 -0.02 -0.20 -0.04 0.93 0.73 1godA1 LEU 92 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.84 1godA1 GLN 93 H 0.00 0.17 -0.71 -0.55 8.47 7.38 1godA1 GLN 93 HA -0.07 0.02 0.37 -0.75 4.36 3.93 1godA1 GLN 93 HB2 -0.00 0.10 0.05 -0.04 2.15 2.25 1godA1 GLN 93 HB3 -0.02 0.19 0.17 -0.04 2.02 2.33 1godA1 GLN 93 HG2 -0.02 0.03 -0.04 -0.04 2.40 2.33 1godA1 GLN 93 HG3 -0.04 -0.06 -0.10 -0.04 2.39 2.14 1godA1 GLN 93 HE21 -0.00 -0.09 0.13 -0.04 6.97 6.96 1godA1 GLN 93 HE22 -0.02 0.06 0.03 -0.04 7.69 7.72 1godA1 GLU 94 H -0.02 0.43 0.03 -0.55 8.60 8.49 1godA1 GLU 94 HA -0.03 0.03 0.36 -0.75 4.29 3.89 1godA1 GLU 94 HB2 -0.03 0.04 0.07 -0.04 2.09 2.12 1godA1 GLU 94 HB3 -0.02 0.03 0.05 -0.04 1.99 2.01 1godA1 GLU 94 HG2 -0.02 0.13 0.13 -0.04 2.34 2.54 1godA1 GLU 94 HG3 -0.02 -0.08 0.08 -0.04 2.34 2.27 1godA1 MET 95 H -0.03 0.49 -0.26 -0.55 8.47 8.12 1godA1 MET 95 HA -0.00 0.00 0.34 -0.75 4.52 4.11 1godA1 MET 95 HB2 -0.06 0.00 0.06 -0.04 2.15 2.11 1godA1 MET 95 HB3 0.07 0.16 0.11 -0.04 2.03 2.33 1godA1 MET 95 HG2 0.25 -0.03 -0.19 -0.04 2.63 2.61 1godA1 MET 95 HG3 -0.24 -0.06 0.05 -0.04 2.56 2.26 1godA1 MET 95 HE3 -0.03 -0.03 -0.35 -0.04 2.10 1.65 1godA1 CYS 96 H -0.22 0.68 -0.03 -0.55 8.50 8.38 1godA1 CYS 96 HA -1.18 -0.01 0.37 -0.75 4.58 3.01 1godA1 CYS 96 HB2 -1.03 0.03 0.07 -0.04 2.97 2.00 1godA1 CYS 96 HB3 -0.34 0.02 0.13 -0.04 2.97 2.74 1godA1 GLU 97 H -0.13 0.74 -0.32 -0.55 8.60 8.34 1godA1 GLU 97 HA -0.09 -0.03 0.52 -0.75 4.29 3.94 1godA1 GLU 97 HB2 -0.05 0.16 0.16 -0.04 2.09 2.32 1godA1 GLU 97 HB3 -0.04 -0.06 0.01 -0.04 1.99 1.86 1godA1 GLU 97 HG2 -0.06 -0.10 -0.01 -0.04 2.34 2.12 1godA1 GLU 97 HG3 -0.07 0.17 -0.05 -0.04 2.34 2.35 1godA1 CYS 98 H 0.00 0.64 0.03 -0.55 8.50 8.63 1godA1 CYS 98 HA 0.01 0.02 0.46 -0.75 4.58 4.32 1godA1 CYS 98 HB2 0.24 0.12 0.20 -0.04 2.97 3.48 1godA1 CYS 98 HB3 -0.05 -0.01 0.01 -0.04 2.97 2.88 1godA1 ASP 99 H 0.14 0.64 -0.02 -0.55 8.40 8.62 1godA1 ASP 99 HA 0.15 0.01 0.36 -0.75 4.63 4.39 1godA1 ASP 99 HB2 0.01 0.16 0.12 -0.04 2.71 2.95 1godA1 ASP 99 HB3 0.09 -0.08 -0.03 -0.04 2.70 2.65 1godA1 LYS 100 H -0.06 0.41 -0.35 -0.55 8.42 7.86 1godA1 LYS 100 HA -0.04 -0.00 0.43 -0.75 4.32 3.96 1godA1 LYS 100 HB2 -0.10 0.08 0.10 -0.04 1.87 1.91 1godA1 LYS 100 HB3 -0.06 0.13 0.08 -0.04 1.79 1.89 1godA1 LYS 100 HG2 -0.05 -0.02 -0.02 -0.04 1.46 1.33 1godA1 LYS 100 HG3 -0.03 -0.06 0.02 -0.04 1.46 1.34 1godA1 LYS 100 HD2 -0.04 -0.10 -0.14 -0.04 1.69 1.36 1godA1 LYS 100 HD3 -0.05 0.01 -0.05 -0.04 1.68 1.56 1godA1 LYS 100 HE2 -0.06 -0.05 -0.01 -0.04 2.99 2.83 1godA1 LYS 100 HE3 -0.06 0.17 0.03 -0.04 2.99 3.08 1godA1 ALA 101 H -0.02 0.48 -0.31 -0.55 8.40 8.01 1godA1 ALA 101 HA -0.04 0.03 0.44 -0.75 4.34 4.01 1godA1 ALA 101 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 1godA1 VAL 102 H -0.03 0.39 -0.35 -0.55 8.24 7.70 1godA1 VAL 102 HA -0.12 0.06 0.62 -0.75 4.13 3.93 1godA1 VAL 102 HB -0.11 0.10 0.06 -0.04 2.12 2.12 1godA1 VAL 102 HG13 -0.29 0.19 0.07 -0.04 0.97 0.89 1godA1 VAL 102 HG23 -0.48 -0.01 -0.06 -0.04 0.95 0.36 1godA1 ALA 103 H -0.09 0.57 0.05 -0.55 8.40 8.38 1godA1 ALA 103 HA -0.13 0.00 0.35 -0.75 4.34 3.80 1godA1 ALA 103 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.38 1godA1 ILE 104 H -0.06 0.38 -0.38 -0.55 8.25 7.65 1godA1 ILE 104 HA -0.04 0.13 0.54 -0.75 4.18 4.05 1godA1 ILE 104 HB -0.05 0.08 0.07 -0.04 1.89 1.95 1godA1 ILE 104 HG12 -0.06 -0.01 0.02 -0.04 1.49 1.41 1godA1 ILE 104 HG13 -0.04 -0.06 -0.04 -0.04 1.21 1.02 1godA1 ILE 104 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.76 1godA1 ILE 104 HD13 -0.06 0.03 -0.02 -0.04 0.88 0.79 1godA1 CYS 105 H -0.08 0.23 -0.49 -0.55 8.50 7.61 1godA1 CYS 105 HA -0.06 0.06 0.51 -0.75 4.58 4.35 1godA1 CYS 105 HB2 -0.07 0.36 0.28 -0.04 2.97 3.49 1godA1 CYS 105 HB3 -0.12 -0.03 0.27 -0.04 2.97 3.05 1godA1 LEU 106 H -0.18 0.70 0.10 -0.55 8.37 8.45 1godA1 LEU 106 HA -0.21 -0.06 0.29 -0.75 4.35 3.62 1godA1 LEU 106 HB2 -0.32 0.21 0.10 -0.04 1.64 1.59 1godA1 LEU 106 HB3 -0.34 0.04 -0.13 -0.04 1.64 1.17 1godA1 LEU 106 HG -1.64 -0.02 -0.03 -0.04 1.64 -0.10 1godA1 LEU 106 HD13 -0.45 -0.02 0.01 -0.04 0.93 0.43 1godA1 LEU 106 HD23 -0.77 0.00 -0.10 -0.04 0.89 -0.01 1godA1 ARG 107 H -0.08 0.17 -0.90 -0.55 8.46 7.10 1godA1 ARG 107 HA 0.01 0.05 0.44 -0.75 4.34 4.09 1godA1 ARG 107 HB2 0.01 -0.02 -0.08 -0.04 1.90 1.77 1godA1 ARG 107 HB3 -0.03 0.19 0.15 -0.04 1.80 2.07 1godA1 ARG 107 HG2 -0.02 -0.03 -0.05 -0.04 1.67 1.53 1godA1 ARG 107 HG3 -0.01 -0.00 -0.83 -0.04 1.67 0.79 1godA1 ARG 107 HD2 0.01 -0.10 0.00 -0.04 3.22 3.10 1godA1 ARG 107 HD3 0.03 0.15 -0.09 -0.04 3.22 3.26 1godA1 GLU 108 H -0.04 0.42 -0.19 -0.55 8.60 8.24 1godA1 GLU 108 HA -0.01 0.04 0.50 -0.75 4.29 4.07 1godA1 GLU 108 HB2 -0.03 0.27 0.27 -0.04 2.09 2.55 1godA1 GLU 108 HB3 -0.02 -0.07 0.06 -0.04 1.99 1.92 1godA1 GLU 108 HG2 -0.02 -0.06 0.06 -0.04 2.34 2.28 1godA1 GLU 108 HG3 -0.01 -0.05 0.16 -0.04 2.34 2.39 1godA1 ASN 109 H -0.02 0.35 -0.58 -0.55 8.53 7.74 1godA1 ASN 109 HA 0.01 0.21 0.91 -0.75 4.76 5.14 1godA1 ASN 109 HB2 -0.02 -0.07 0.04 -0.04 2.88 2.79 1godA1 ASN 109 HB3 0.00 -0.07 0.03 -0.04 2.79 2.71 1godA1 ASN 109 HD21 -0.04 0.06 -0.22 -0.04 7.03 6.79 1godA1 ASN 109 HD22 -0.05 -0.24 -0.56 -0.04 7.74 6.85 1godA1 LEU 110 H 0.03 0.41 -0.23 -0.55 8.37 8.03 1godA1 LEU 110 HA 0.13 0.10 0.51 -0.75 4.35 4.33 1godA1 LEU 110 HB2 0.04 0.08 0.19 -0.04 1.64 1.90 1godA1 LEU 110 HB3 0.04 -0.02 0.01 -0.04 1.64 1.63 1godA1 LEU 110 HG 0.08 0.10 0.13 -0.04 1.64 1.91 1godA1 LEU 110 HD13 0.04 0.02 0.11 -0.04 0.93 1.06 1godA1 LEU 110 HD23 0.13 -0.03 0.05 -0.04 0.89 1.00 1godA1 ASP 111 H 0.03 0.17 -0.09 -0.55 8.40 7.97 1godA1 ASP 111 HA 0.03 0.09 0.34 -0.75 4.63 4.34 1godA1 ASP 111 HB2 0.01 0.01 0.18 -0.04 2.71 2.87 1godA1 ASP 111 HB3 0.02 0.02 0.12 -0.04 2.70 2.81 1godA1 THR 112 H 0.08 0.25 -1.24 -0.55 8.28 6.82 1godA1 THR 112 HA 0.04 0.18 0.82 -0.75 4.39 4.68 1godA1 THR 112 HB 0.03 -0.02 -0.15 -0.04 4.32 4.15 1godA1 THR 112 HG23 0.04 -0.03 -0.07 -0.04 1.22 1.12 1godA1 TYR 113 H 0.18 0.55 0.20 -0.55 8.29 8.67 1godA1 TYR 113 HA 0.10 -0.10 0.45 -0.75 4.56 4.25 1godA1 TYR 113 HB2 0.02 0.09 0.27 -0.04 3.06 3.40 1godA1 TYR 113 HB3 0.01 0.02 0.16 -0.04 2.98 3.13 1godA1 TYR 113 HD2 -0.00 -0.01 -0.30 -0.04 7.15 6.79 1godA1 TYR 113 HE2 -0.32 -0.05 -0.13 -0.04 6.85 6.30 1godA1 ASN 114 H 0.29 0.10 0.20 -0.55 8.53 8.58 1godA1 ASN 114 HA 0.04 0.23 0.98 -0.75 4.76 5.25 1godA1 ASN 114 HB2 -0.26 0.23 0.00 -0.04 2.88 2.81 1godA1 ASN 114 HB3 -0.77 -0.09 0.21 -0.04 2.79 2.10 1godA1 ASN 114 HD21 -0.19 0.03 0.02 -0.04 7.03 6.85 1godA1 ASN 114 HD22 -0.14 0.14 0.09 -0.04 7.74 7.79 1godA1 LYS 115 H 0.06 0.29 0.11 -0.55 8.42 8.32 1godA1 LYS 115 HA 0.20 0.09 0.38 -0.75 4.32 4.24 1godA1 LYS 115 HB2 -0.00 0.03 0.01 -0.04 1.87 1.87 1godA1 LYS 115 HB3 0.02 0.05 0.11 -0.04 1.79 1.93 1godA1 LYS 115 HG2 0.00 -0.04 0.06 -0.04 1.46 1.44 1godA1 LYS 115 HG3 -0.03 0.04 0.05 -0.04 1.46 1.48 1godA1 LYS 115 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 1godA1 LYS 115 HD3 -0.15 0.01 -0.00 -0.04 1.68 1.50 1godA1 LYS 115 HE2 -0.07 0.00 0.00 -0.04 2.99 2.88 1godA1 LYS 115 HE3 -0.14 0.03 -0.01 -0.04 2.99 2.83 1godA1 ASN 116 H -0.14 0.03 -0.50 -0.55 8.53 7.38 1godA1 ASN 116 HA 0.04 0.18 0.54 -0.75 4.76 4.76 1godA1 ASN 116 HB2 -0.17 -0.01 -0.02 -0.04 2.88 2.64 1godA1 ASN 116 HB3 0.08 0.05 0.08 -0.04 2.79 2.96 1godA1 ASN 116 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.98 1godA1 ASN 116 HD22 -0.01 0.03 0.00 -0.04 7.74 7.72 1godA1 TYR 117 H -0.22 0.53 -0.14 -0.55 8.29 7.91 1godA1 TYR 117 HA -0.25 0.21 0.76 -0.75 4.56 4.53 1godA1 TYR 117 HB2 -1.33 0.12 0.15 -0.04 3.06 1.97 1godA1 TYR 117 HB3 -1.10 -0.31 0.16 -0.04 2.98 1.70 1godA1 TYR 117 HD2 -0.23 0.03 -0.22 -0.04 7.15 6.70 1godA1 TYR 117 HE2 -0.09 0.05 -0.11 -0.04 6.85 6.65 1godA1 LYS 118 H -0.07 0.12 -0.14 -0.55 8.42 7.77 1godA1 LYS 118 HA 0.03 0.01 0.25 -0.75 4.32 3.87 1godA1 LYS 118 HB2 0.14 -0.06 0.14 -0.04 1.87 2.04 1godA1 LYS 118 HB3 0.07 0.04 -0.03 -0.04 1.79 1.83 1godA1 LYS 118 HG2 0.09 0.05 -0.09 -0.04 1.46 1.47 1godA1 LYS 118 HG3 0.21 0.05 0.07 -0.04 1.46 1.74 1godA1 LYS 118 HD2 0.17 -0.06 0.02 -0.04 1.69 1.79 1godA1 LYS 118 HD3 0.08 -0.00 0.04 -0.04 1.68 1.75 1godA1 LYS 118 HE2 0.05 0.05 -0.04 -0.04 2.99 3.00 1godA1 LYS 118 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.89 1godA1 ILE 119 H 0.07 0.11 -0.64 -0.55 8.25 7.24 1godA1 ILE 119 HA 0.06 0.22 0.67 -0.75 4.18 4.39 1godA1 ILE 119 HB 0.04 -0.05 0.12 -0.04 1.89 1.95 1godA1 ILE 119 HG12 0.06 -0.16 -0.53 -0.04 1.49 0.82 1godA1 ILE 119 HG13 0.04 -0.06 -0.09 -0.04 1.21 1.06 1godA1 ILE 119 HG23 0.04 -0.00 -0.05 -0.04 0.93 0.87 1godA1 ILE 119 HD13 0.06 0.04 -0.08 -0.04 0.88 0.86 1godA1 TYR 120 H 0.13 0.48 -0.03 -0.55 8.29 8.33 1godA1 TYR 120 HA -0.02 0.08 0.61 -0.75 4.56 4.48 1godA1 TYR 120 HB2 -0.12 0.10 0.15 -0.04 3.06 3.15 1godA1 TYR 120 HB3 -0.08 0.12 -0.12 -0.04 2.98 2.86 1godA1 TYR 120 HD2 -0.05 0.12 -0.11 -0.04 7.15 7.08 1godA1 TYR 120 HE2 -0.02 0.09 -0.11 -0.04 6.85 6.77 1godA1 PRO 121 HA -0.10 0.07 0.29 -0.51 4.44 4.19 1godA1 PRO 121 HB2 -0.29 -0.45 0.20 -0.04 2.28 1.70 1godA1 PRO 121 HB3 -0.15 0.05 0.12 -0.04 2.02 1.99 1godA1 PRO 121 HG2 -0.38 0.01 0.09 -0.04 2.03 1.71 1godA1 PRO 121 HG3 -0.18 0.07 0.11 -0.04 2.03 1.99 1godA1 PRO 121 HD2 -1.29 0.06 0.16 -0.04 3.68 2.57 1godA1 PRO 121 HD3 -0.23 0.29 0.30 -0.04 3.65 3.97 1godA1 LYS 122 H -0.19 -0.15 0.01 -0.55 8.42 7.54 1godA1 LYS 122 HA -0.02 0.12 0.26 -0.75 4.32 3.92 1godA1 LYS 122 HB2 -0.02 0.44 0.32 -0.04 1.87 2.57 1godA1 LYS 122 HB3 -0.03 -0.05 -0.01 -0.04 1.79 1.65 1godA1 LYS 122 HG2 -0.01 -0.08 -0.13 -0.04 1.46 1.21 1godA1 LYS 122 HG3 0.00 0.04 0.08 -0.04 1.46 1.53 1godA1 LYS 122 HD2 -0.00 0.05 0.01 -0.04 1.69 1.71 1godA1 LYS 122 HD3 -0.00 -0.06 -0.03 -0.04 1.68 1.55 1godA1 LYS 122 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 1godA1 LYS 122 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1godA1 PRO 123 HA -0.03 0.13 0.44 -0.51 4.44 4.46 1godA1 PRO 123 HB2 -0.05 0.03 0.00 -0.04 2.28 2.22 1godA1 PRO 123 HB3 -0.03 0.05 0.13 -0.04 2.02 2.12 1godA1 PRO 123 HG2 -0.05 0.05 0.05 -0.04 2.03 2.04 1godA1 PRO 123 HG3 -0.03 0.07 0.06 -0.04 2.03 2.08 1godA1 PRO 123 HD2 -0.09 0.01 0.13 -0.04 3.68 3.69 1godA1 PRO 123 HD3 -0.05 0.22 0.03 -0.04 3.65 3.81 1godA1 LEU 125 H -0.14 -0.25 -0.82 -0.55 8.37 6.61 1godA1 LEU 125 HA -0.05 0.16 0.57 -0.75 4.35 4.27 1godA1 LEU 125 HB2 -0.40 -0.16 0.03 -0.04 1.64 1.07 1godA1 LEU 125 HB3 -0.44 0.04 -0.04 -0.04 1.64 1.16 1godA1 LEU 125 HG -0.02 0.02 0.08 -0.04 1.64 1.67 1godA1 LEU 125 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.79 1godA1 LEU 125 HD23 -0.48 -0.00 0.03 -0.04 0.89 0.40 1godA1 CYS 126 H -0.01 0.47 -0.37 -0.55 8.50 8.04 1godA1 CYS 126 HA 0.05 0.15 0.77 -0.75 4.58 4.79 1godA1 CYS 126 HB2 0.01 0.19 0.09 -0.04 2.97 3.21 1godA1 CYS 126 HB3 0.00 -0.15 0.17 -0.04 2.97 2.94 1godA1 LYS 127 H -0.02 0.15 0.16 -0.55 8.42 8.15 1godA1 LYS 127 HA -0.01 0.18 0.62 -0.75 4.32 4.35 1godA1 LYS 127 HB2 -0.04 -0.04 0.01 -0.04 1.87 1.75 1godA1 LYS 127 HB3 -0.02 -0.07 0.17 -0.04 1.79 1.82 1godA1 LYS 127 HG2 -0.01 -0.00 -0.07 -0.04 1.46 1.33 1godA1 LYS 127 HG3 -0.01 0.26 -0.95 -0.04 1.46 0.72 1godA1 LYS 127 HD2 -0.04 -0.04 -0.06 -0.04 1.69 1.52 1godA1 LYS 127 HD3 -0.02 0.02 -0.10 -0.04 1.68 1.55 1godA1 LYS 127 HE2 -0.00 0.13 -0.13 -0.04 2.99 2.96 1godA1 LYS 127 HE3 -0.04 -0.14 -0.04 -0.04 2.99 2.73 1godA1 LYS 129 H -0.02 0.13 0.14 -0.55 8.42 8.11 1godA1 LYS 129 HA -0.02 0.06 0.45 -0.75 4.32 4.06 1godA1 LYS 129 HB2 -0.01 0.00 0.12 -0.04 1.87 1.94 1godA1 LYS 129 HB3 -0.02 -0.04 0.11 -0.04 1.79 1.80 1godA1 LYS 129 HG2 -0.01 0.02 0.00 -0.04 1.46 1.43 1godA1 LYS 129 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.37 1godA1 LYS 129 HD2 -0.02 -0.11 -0.15 -0.04 1.69 1.36 1godA1 LYS 129 HD3 -0.03 0.45 -0.47 -0.04 1.68 1.59 1godA1 LYS 129 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.88 1godA1 LYS 129 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.84 1godA1 ALA 130 H -0.02 0.16 0.16 -0.55 8.40 8.15 1godA1 ALA 130 HA -0.12 -0.15 0.28 -0.75 4.34 3.60 1godA1 ALA 130 HB3 -0.01 0.05 -0.21 -0.04 1.41 1.21 1godA1 ASP 131 H -0.32 0.07 -0.01 -0.55 8.40 7.60 1godA1 ASP 131 HA -0.06 0.06 0.39 -0.75 4.63 4.27 1godA1 ASP 131 HB2 -0.35 0.01 -0.08 -0.04 2.71 2.25 1godA1 ASP 131 HB3 -0.04 0.04 0.05 -0.04 2.70 2.72 1godA1 ALA 132 H 0.04 0.09 0.13 -0.55 8.40 8.11 1godA1 ALA 132 HA 0.09 0.09 0.51 -0.75 4.34 4.28 1godA1 ALA 132 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1godA1 CYS 133 H 0.10 0.14 0.05 -0.55 8.50 8.24 1godA1 CYS 133 HA 0.04 0.09 0.14 -0.75 4.58 4.09 1godA1 CYS 133 HB2 0.02 -0.01 0.09 -0.04 2.97 3.02 1godA1 CYS 133 HB3 -0.03 0.03 0.05 -0.04 2.97 2.98