============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 12 0.900 11.416 5.438 8.192 -99.200 -91.000 HIS 13 0.900 9.011 13.591 9.925 -99.200 -91.000 TYR 26 0.840 22.488 7.716 3.532 -99.200 -91.000 TYR 30 0.840 20.866 12.168 13.583 -99.200 -91.000 HIS 33 0.900 17.438 5.952 20.177 -99.200 -91.000 TRP 34 1.040 11.117 1.561 16.550 -99.200 -91.000 TRP6 34 1.020 9.384 1.018 15.025 -99.200 -91.000 PHE 39 1.000 9.657 19.957 11.826 -99.200 -91.000 PHE 71 1.000 44.356 17.309 23.683 -99.200 -91.000 TRP 100 1.040 38.647 10.213 20.384 -99.200 -91.000 TRP6 100 1.020 39.678 8.673 18.905 -99.200 -91.000 HIS 107 0.900 57.167 13.589 37.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0gR1 SER 21 HA -0.03 -0.08 0.21 -0.75 4.49 3.84 1d0gR1 SER 21 HB2 -0.18 0.02 -0.04 -0.04 3.95 3.71 1d0gR1 SER 21 HB3 -0.13 0.00 -0.01 -0.04 3.93 3.75 1d0gR1 SER 22 H -0.02 0.10 0.10 -0.55 8.46 8.09 1d0gR1 SER 22 HA -0.01 0.29 0.95 -0.75 4.49 4.96 1d0gR1 SER 22 HB2 -0.00 -0.02 0.01 -0.04 3.95 3.90 1d0gR1 SER 22 HB3 0.01 -0.07 0.07 -0.04 3.93 3.90 1d0gR1 PRO 23 HA 0.06 0.16 0.36 -0.51 4.44 4.52 1d0gR1 PRO 23 HB2 0.04 -0.08 -0.20 -0.04 2.28 1.99 1d0gR1 PRO 23 HB3 0.02 0.00 -0.29 -0.04 2.02 1.71 1d0gR1 PRO 23 HG2 0.01 -0.02 0.04 -0.04 2.03 2.02 1d0gR1 PRO 23 HG3 0.00 0.06 -0.37 -0.04 2.03 1.69 1d0gR1 PRO 23 HD2 -0.00 0.23 0.17 -0.04 3.68 4.03 1d0gR1 PRO 23 HD3 -0.02 -0.01 -0.21 -0.04 3.65 3.37 1d0gR1 SER 24 H 0.24 0.44 0.29 -0.55 8.46 8.89 1d0gR1 SER 24 HA 0.05 0.05 0.73 -0.75 4.49 4.57 1d0gR1 SER 24 HB2 0.07 -0.02 0.11 -0.04 3.95 4.07 1d0gR1 SER 24 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.90 1d0gR1 GLU 25 H 0.01 0.21 0.17 -0.55 8.60 8.45 1d0gR1 GLU 25 HA -0.01 0.03 0.31 -0.75 4.29 3.87 1d0gR1 GLU 25 HB2 -0.07 0.15 -0.24 -0.04 2.09 1.89 1d0gR1 GLU 25 HB3 -0.04 0.00 0.18 -0.04 1.99 2.09 1d0gR1 GLU 25 HG2 -0.05 -0.05 -0.04 -0.04 2.34 2.15 1d0gR1 GLU 25 HG3 -0.09 0.01 -0.07 -0.04 2.34 2.15 1d0gR1 GLY 26 H 0.03 0.15 -0.44 -0.55 8.43 7.62 1d0gR1 GLY 26 HA2 0.03 0.04 0.19 -0.51 4.01 3.76 1d0gR1 GLY 26 HA3 0.03 0.08 0.46 -0.51 4.01 4.07 1d0gR1 LEU 27 H 0.12 0.40 -0.52 -0.55 8.37 7.82 1d0gR1 LEU 27 HA 0.13 0.30 0.85 -0.75 4.35 4.88 1d0gR1 LEU 27 HB2 0.38 0.03 -0.16 -0.04 1.64 1.84 1d0gR1 LEU 27 HB3 0.34 -0.10 -0.05 -0.04 1.64 1.79 1d0gR1 LEU 27 HG 0.08 0.11 -0.31 -0.04 1.64 1.48 1d0gR1 LEU 27 HD13 0.11 -0.02 -0.16 -0.04 0.93 0.81 1d0gR1 LEU 27 HD23 0.10 0.01 -0.30 -0.04 0.89 0.66 1d0gR1 CYS 28 H 0.14 0.48 0.29 -0.55 8.50 8.86 1d0gR1 CYS 28 HA -0.02 0.14 0.82 -0.75 4.58 4.76 1d0gR1 CYS 28 HB2 -0.02 -0.02 -0.23 -0.04 2.97 2.66 1d0gR1 CYS 28 HB3 -0.15 0.07 -0.25 -0.04 2.97 2.61 1d0gR1 PRO 29 HA -2.39 0.01 0.35 -0.51 4.44 1.90 1d0gR1 PRO 29 HB2 -0.59 0.15 -0.04 -0.04 2.28 1.76 1d0gR1 PRO 29 HB3 -1.39 -0.03 0.06 -0.04 2.02 0.61 1d0gR1 PRO 29 HG2 -0.88 0.06 -0.17 -0.04 2.03 1.00 1d0gR1 PRO 29 HG3 -0.60 0.03 -0.04 -0.04 2.03 1.38 1d0gR1 PRO 29 HD2 -0.45 0.07 0.05 -0.04 3.68 3.31 1d0gR1 PRO 29 HD3 -0.49 0.14 0.11 -0.04 3.65 3.38 1d0gR1 PRO 30 HA -0.12 0.02 0.16 -0.51 4.44 3.99 1d0gR1 PRO 30 HB2 -0.12 -0.04 -0.05 -0.04 2.28 2.04 1d0gR1 PRO 30 HB3 -0.10 0.10 -0.02 -0.04 2.02 1.96 1d0gR1 PRO 30 HG2 -0.09 0.05 -0.04 -0.04 2.03 1.90 1d0gR1 PRO 30 HG3 -0.13 -0.06 -0.45 -0.04 2.03 1.34 1d0gR1 PRO 30 HD2 -0.57 0.09 0.10 -0.04 3.68 3.26 1d0gR1 PRO 30 HD3 -1.28 0.05 -0.01 -0.04 3.65 2.37 1d0gR1 GLY 31 H -0.06 0.21 0.28 -0.55 8.43 8.32 1d0gR1 GLY 31 HA2 -0.11 0.26 0.40 -0.51 4.01 4.06 1d0gR1 GLY 31 HA3 -0.17 0.03 0.52 -0.51 4.01 3.88 1d0gR1 HIS 32 H 0.00 0.29 -0.05 -0.55 8.41 8.11 1d0gR1 HIS 32 HA -0.06 0.12 0.76 -0.75 4.63 4.69 1d0gR1 HIS 32 HB2 -0.16 0.07 -0.39 -0.04 3.26 2.74 1d0gR1 HIS 32 HB3 -0.15 -0.06 -0.26 -0.04 3.20 2.69 1d0gR1 HIS 32 HD2 -0.10 -0.03 -0.55 -0.04 6.97 6.24 1d0gR1 HIS 32 HE1 -0.10 -0.05 -0.13 -0.04 7.75 7.42 1d0gR1 HIS 33 H -0.12 0.54 0.18 -0.55 8.41 8.47 1d0gR1 HIS 33 HA -0.01 0.03 0.44 -0.75 4.63 4.34 1d0gR1 HIS 33 HB2 -0.04 0.20 -0.25 -0.04 3.26 3.12 1d0gR1 HIS 33 HB3 -0.04 -0.09 -0.59 -0.04 3.20 2.44 1d0gR1 HIS 33 HD2 -0.04 -0.07 -0.30 -0.04 6.97 6.51 1d0gR1 HIS 33 HE1 -0.19 -0.13 -0.12 -0.04 7.75 7.27 1d0gR1 ILE 34 H 0.12 0.36 0.00 -0.55 8.25 8.18 1d0gR1 ILE 34 HA -0.08 0.15 0.84 -0.75 4.18 4.33 1d0gR1 ILE 34 HB 0.03 -0.04 -0.02 -0.04 1.89 1.82 1d0gR1 ILE 34 HG12 -0.01 -0.10 0.03 -0.04 1.49 1.37 1d0gR1 ILE 34 HG13 -0.01 -0.02 -0.17 -0.04 1.21 0.97 1d0gR1 ILE 34 HG23 0.04 0.10 -0.12 -0.04 0.93 0.90 1d0gR1 ILE 34 HD13 0.02 0.04 -0.12 -0.04 0.88 0.79 1d0gR1 SER 35 H -0.06 0.41 0.30 -0.55 8.46 8.56 1d0gR1 SER 35 HA 0.00 0.15 0.54 -0.75 4.49 4.43 1d0gR1 SER 35 HB2 -0.02 -0.07 0.18 -0.04 3.95 3.99 1d0gR1 SER 35 HB3 -0.06 0.15 0.15 -0.04 3.93 4.13 1d0gR1 GLU 36 H -0.02 0.12 0.17 -0.55 8.60 8.33 1d0gR1 GLU 36 HA -0.03 0.15 0.38 -0.75 4.29 4.04 1d0gR1 GLU 36 HB2 -0.01 -0.10 0.19 -0.04 2.09 2.13 1d0gR1 GLU 36 HB3 -0.01 0.05 0.00 -0.04 1.99 2.00 1d0gR1 GLU 36 HG2 -0.05 0.02 0.12 -0.04 2.34 2.39 1d0gR1 GLU 36 HG3 -0.01 -0.00 0.07 -0.04 2.34 2.36 1d0gR1 ASP 37 H -0.01 -0.00 -0.04 -0.55 8.40 7.80 1d0gR1 ASP 37 HA 0.00 0.15 0.49 -0.75 4.63 4.52 1d0gR1 ASP 37 HB2 -0.00 0.06 0.03 -0.04 2.71 2.77 1d0gR1 ASP 37 HB3 -0.00 -0.01 0.07 -0.04 2.70 2.72 1d0gR1 GLY 38 H -0.01 -0.11 -0.42 -0.55 8.43 7.34 1d0gR1 GLY 38 HA2 -0.00 0.09 0.20 -0.51 4.01 3.79 1d0gR1 GLY 38 HA3 0.00 0.20 0.62 -0.51 4.01 4.32 1d0gR1 ARG 39 H -0.01 -0.13 0.07 -0.55 8.46 7.83 1d0gR1 ARG 39 HA -0.00 0.28 0.89 -0.75 4.34 4.75 1d0gR1 ARG 39 HB2 -0.01 0.04 0.04 -0.04 1.90 1.93 1d0gR1 ARG 39 HB3 -0.00 0.00 -0.08 -0.04 1.80 1.67 1d0gR1 ARG 39 HG2 -0.01 -0.17 0.03 -0.04 1.67 1.49 1d0gR1 ARG 39 HG3 -0.02 0.12 -0.23 -0.04 1.67 1.50 1d0gR1 ARG 39 HD2 -0.01 0.04 -0.06 -0.04 3.22 3.15 1d0gR1 ARG 39 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1d0gR1 ASP 40 H -0.03 -0.12 0.16 -0.55 8.40 7.87 1d0gR1 ASP 40 HA -0.03 0.37 0.92 -0.75 4.63 5.14 1d0gR1 ASP 40 HB2 -0.04 -0.19 0.00 -0.04 2.71 2.45 1d0gR1 ASP 40 HB3 -0.04 0.15 -0.05 -0.04 2.70 2.72 1d0gR1 CYS 41 H -0.06 0.69 0.13 -0.55 8.50 8.71 1d0gR1 CYS 41 HA -0.12 0.20 0.82 -0.75 4.58 4.72 1d0gR1 CYS 41 HB2 -0.18 0.03 -0.11 -0.04 2.97 2.68 1d0gR1 CYS 41 HB3 -0.21 0.00 -0.18 -0.04 2.97 2.54 1d0gR1 ILE 42 H -0.31 0.62 0.22 -0.55 8.25 8.23 1d0gR1 ILE 42 HA -0.05 0.13 0.89 -0.75 4.18 4.39 1d0gR1 ILE 42 HB -0.57 0.02 -0.02 -0.04 1.89 1.28 1d0gR1 ILE 42 HG12 -0.08 0.01 -0.10 -0.04 1.49 1.27 1d0gR1 ILE 42 HG13 -0.17 -0.05 -0.34 -0.04 1.21 0.61 1d0gR1 ILE 42 HG23 -0.04 0.04 -0.13 -0.04 0.93 0.76 1d0gR1 ILE 42 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.65 1d0gR1 SER 43 H 0.00 0.10 0.13 -0.55 8.46 8.15 1d0gR1 SER 43 HA -0.41 0.19 0.54 -0.75 4.49 4.06 1d0gR1 SER 43 HB2 -0.11 -0.02 0.13 -0.04 3.95 3.91 1d0gR1 SER 43 HB3 -0.05 -0.09 0.15 -0.04 3.93 3.89 1d0gR1 CYS 44 H -0.20 0.65 0.20 -0.55 8.50 8.60 1d0gR1 CYS 44 HA 0.04 0.01 0.32 -0.75 4.58 4.20 1d0gR1 CYS 44 HB2 -0.06 -0.04 -0.08 -0.04 2.97 2.76 1d0gR1 CYS 44 HB3 -0.00 0.01 -0.32 -0.04 2.97 2.61 1d0gR1 LYS 45 H 0.03 0.08 0.06 -0.55 8.42 8.04 1d0gR1 LYS 45 HA 0.05 0.17 0.90 -0.75 4.32 4.68 1d0gR1 LYS 45 HB2 0.05 0.08 0.01 -0.04 1.87 1.97 1d0gR1 LYS 45 HB3 0.04 0.06 0.03 -0.04 1.79 1.88 1d0gR1 LYS 45 HG2 0.05 0.03 0.07 -0.04 1.46 1.56 1d0gR1 LYS 45 HG3 0.04 -0.17 0.16 -0.04 1.46 1.45 1d0gR1 LYS 45 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 1d0gR1 LYS 45 HD3 0.04 0.03 -0.03 -0.04 1.68 1.69 1d0gR1 LYS 45 HE2 0.03 0.02 -0.01 -0.04 2.99 3.00 1d0gR1 LYS 45 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 1d0gR1 TYR 46 H 0.17 0.18 0.12 -0.55 8.29 8.21 1d0gR1 TYR 46 HA 0.01 -0.01 0.32 -0.75 4.56 4.12 1d0gR1 TYR 46 HB2 -0.02 0.03 0.17 -0.04 3.06 3.21 1d0gR1 TYR 46 HB3 -0.01 0.03 0.06 -0.04 2.98 3.02 1d0gR1 TYR 46 HD2 -0.01 0.04 -0.04 -0.04 7.15 7.10 1d0gR1 TYR 46 HE2 -0.01 0.02 0.02 -0.04 6.85 6.83 1d0gR1 GLY 47 H -0.07 0.22 0.02 -0.55 8.43 8.05 1d0gR1 GLY 47 HA2 0.08 0.02 0.38 -0.51 4.01 3.98 1d0gR1 GLY 47 HA3 0.13 0.11 0.60 -0.51 4.01 4.35 1d0gR1 GLN 48 H 0.05 0.41 -0.35 -0.55 8.47 8.04 1d0gR1 GLN 48 HA 0.04 0.20 1.01 -0.75 4.36 4.86 1d0gR1 GLN 48 HB2 0.05 0.04 0.07 -0.04 2.15 2.27 1d0gR1 GLN 48 HB3 0.04 -0.05 -0.04 -0.04 2.02 1.93 1d0gR1 GLN 48 HG2 0.04 0.08 -0.23 -0.04 2.40 2.25 1d0gR1 GLN 48 HG3 0.05 0.04 -0.17 -0.04 2.39 2.27 1d0gR1 GLN 48 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 1d0gR1 GLN 48 HE22 0.03 0.02 0.00 -0.04 7.69 7.70 1d0gR1 ASP 49 H 0.05 0.51 0.21 -0.55 8.40 8.62 1d0gR1 ASP 49 HA 0.12 0.13 0.88 -0.75 4.63 5.00 1d0gR1 ASP 49 HB2 -0.03 0.01 -0.22 -0.04 2.71 2.42 1d0gR1 ASP 49 HB3 0.02 0.02 -0.21 -0.04 2.70 2.49 1d0gR1 TYR 50 H -0.21 0.66 0.19 -0.55 8.29 8.37 1d0gR1 TYR 50 HA -0.07 0.14 0.62 -0.75 4.56 4.49 1d0gR1 TYR 50 HB2 -0.09 -0.06 -0.47 -0.04 3.06 2.40 1d0gR1 TYR 50 HB3 -0.10 0.14 -0.51 -0.04 2.98 2.48 1d0gR1 TYR 50 HD2 -0.04 0.00 -0.49 -0.04 7.15 6.58 1d0gR1 TYR 50 HE2 -0.01 0.08 -0.38 -0.04 6.85 6.50 1d0gR1 SER 51 H 0.07 0.71 0.24 -0.55 8.46 8.93 1d0gR1 SER 51 HA -0.17 0.00 0.56 -0.75 4.49 4.13 1d0gR1 SER 51 HB2 -0.02 0.03 0.20 -0.04 3.95 4.11 1d0gR1 SER 51 HB3 -0.08 0.07 0.08 -0.04 3.93 3.95 1d0gR1 THR 52 H 0.05 0.10 0.18 -0.55 8.28 8.06 1d0gR1 THR 52 HA -0.08 0.29 1.28 -0.75 4.39 5.13 1d0gR1 THR 52 HB -0.12 0.24 0.26 -0.04 4.32 4.66 1d0gR1 THR 52 HG23 0.20 -0.04 -0.10 -0.04 1.22 1.24 1d0gR1 HIS 53 H 0.08 0.10 0.10 -0.55 8.41 8.15 1d0gR1 HIS 53 HA 0.09 0.21 0.86 -0.75 4.63 5.04 1d0gR1 HIS 53 HB2 0.09 0.05 -0.01 -0.04 3.26 3.36 1d0gR1 HIS 53 HB3 0.14 -0.01 0.17 -0.04 3.20 3.46 1d0gR1 HIS 53 HD2 0.06 -0.09 -0.04 -0.04 6.97 6.85 1d0gR1 HIS 53 HE1 0.05 -0.00 -0.01 -0.04 7.75 7.75 1d0gR1 TRP 54 H 0.52 0.08 0.13 -0.55 7.97 8.15 1d0gR1 TRP 54 HA 0.05 0.40 0.49 -0.75 4.62 4.81 1d0gR1 TRP 54 HB2 0.05 -0.06 0.10 -0.04 3.23 3.28 1d0gR1 TRP 54 HB3 0.03 0.03 -0.08 -0.04 3.23 3.17 1d0gR1 TRP 54 HD1 0.05 -0.04 0.07 -0.04 7.22 7.26 1d0gR1 TRP 54 HE1 0.02 0.00 0.00 -0.04 10.20 10.19 1d0gR1 TRP 54 HE3 -0.00 0.01 -0.52 -0.04 7.59 7.04 1d0gR1 TRP 54 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.38 1d0gR1 TRP 54 HZ3 -0.03 0.01 -0.03 -0.04 7.13 7.04 1d0gR1 TRP 54 HH2 -0.03 0.00 -0.01 -0.04 7.19 7.12 1d0gR1 ASN 55 H 0.13 0.45 0.35 -0.55 8.53 8.91 1d0gR1 ASN 55 HA 0.12 0.16 0.74 -0.75 4.76 5.03 1d0gR1 ASN 55 HB2 0.07 -0.25 0.21 -0.04 2.88 2.88 1d0gR1 ASN 55 HB3 0.10 0.12 -0.24 -0.04 2.79 2.72 1d0gR1 ASN 55 HD21 0.01 0.30 -0.04 -0.04 7.03 7.26 1d0gR1 ASN 55 HD22 0.02 0.38 0.05 -0.04 7.74 8.14 1d0gR1 ASP 56 H 0.06 0.09 0.22 -0.55 8.40 8.23 1d0gR1 ASP 56 HA 0.06 0.22 0.87 -0.75 4.63 5.03 1d0gR1 ASP 56 HB2 0.04 0.02 0.17 -0.04 2.71 2.90 1d0gR1 ASP 56 HB3 0.05 0.18 0.05 -0.04 2.70 2.94 1d0gR1 LEU 57 H 0.06 -0.02 0.09 -0.55 8.37 7.95 1d0gR1 LEU 57 HA 0.04 -0.01 0.38 -0.75 4.35 4.00 1d0gR1 LEU 57 HB2 0.04 0.01 0.11 -0.04 1.64 1.76 1d0gR1 LEU 57 HB3 0.01 0.29 0.18 -0.04 1.64 2.08 1d0gR1 LEU 57 HG 0.04 -0.12 0.16 -0.04 1.64 1.68 1d0gR1 LEU 57 HD13 -0.02 0.03 0.13 -0.04 0.93 1.03 1d0gR1 LEU 57 HD23 0.03 -0.00 0.08 -0.04 0.89 0.96 1d0gR1 LEU 58 H 0.01 0.07 0.23 -0.55 8.37 8.13 1d0gR1 LEU 58 HA -0.11 0.42 0.78 -0.75 4.35 4.68 1d0gR1 LEU 58 HB2 -0.05 -0.07 0.15 -0.04 1.64 1.62 1d0gR1 LEU 58 HB3 -0.69 -0.05 0.04 -0.04 1.64 0.89 1d0gR1 LEU 58 HG -0.17 -0.07 -0.01 -0.04 1.64 1.36 1d0gR1 LEU 58 HD13 -0.01 0.09 -0.10 -0.04 0.93 0.87 1d0gR1 LEU 58 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.84 1d0gR1 PHE 59 H -0.07 0.09 -0.05 -0.55 8.34 7.75 1d0gR1 PHE 59 HA -0.55 0.16 0.67 -0.75 4.62 4.15 1d0gR1 PHE 59 HB2 -0.13 -0.07 -0.08 -0.04 3.15 2.82 1d0gR1 PHE 59 HB3 -0.15 0.10 -0.03 -0.04 3.06 2.93 1d0gR1 PHE 59 HD2 -0.10 -0.05 -0.06 -0.04 7.28 7.03 1d0gR1 PHE 59 HE2 -0.05 -0.02 -0.03 -0.04 7.38 7.24 1d0gR1 PHE 59 HZ -0.03 -0.02 -0.03 -0.04 7.32 7.20 1d0gR1 CYS 60 H -0.04 0.12 0.05 -0.55 8.50 8.08 1d0gR1 CYS 60 HA -0.07 0.13 0.50 -0.75 4.58 4.38 1d0gR1 CYS 60 HB2 -0.00 -0.08 -0.03 -0.04 2.97 2.81 1d0gR1 CYS 60 HB3 -0.09 0.08 -0.09 -0.04 2.97 2.83 1d0gR1 LEU 61 H -0.34 0.39 0.32 -0.55 8.37 8.19 1d0gR1 LEU 61 HA -0.13 0.04 0.47 -0.75 4.35 3.97 1d0gR1 LEU 61 HB2 -1.08 -0.02 0.01 -0.04 1.64 0.51 1d0gR1 LEU 61 HB3 -0.20 0.02 0.07 -0.04 1.64 1.49 1d0gR1 LEU 61 HG -0.27 0.04 0.22 -0.04 1.64 1.58 1d0gR1 LEU 61 HD13 -0.13 -0.02 0.03 -0.04 0.93 0.77 1d0gR1 LEU 61 HD23 -0.07 0.00 -0.00 -0.04 0.89 0.78 1d0gR1 ARG 62 H -0.03 0.09 0.16 -0.55 8.46 8.13 1d0gR1 ARG 62 HA 0.06 0.17 0.97 -0.75 4.34 4.79 1d0gR1 ARG 62 HB2 0.01 -0.08 0.13 -0.04 1.90 1.92 1d0gR1 ARG 62 HB3 0.04 0.14 -0.04 -0.04 1.80 1.90 1d0gR1 ARG 62 HG2 0.02 0.08 0.00 -0.04 1.67 1.73 1d0gR1 ARG 62 HG3 -0.01 -0.02 -0.00 -0.04 1.67 1.59 1d0gR1 ARG 62 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.13 1d0gR1 ARG 62 HD3 0.00 0.04 0.00 -0.04 3.22 3.23 1d0gR1 CYS 63 H 0.13 0.66 0.28 -0.55 8.50 9.02 1d0gR1 CYS 63 HA 0.11 -0.13 0.32 -0.75 4.58 4.13 1d0gR1 CYS 63 HB2 0.05 0.12 0.03 -0.04 2.97 3.12 1d0gR1 CYS 63 HB3 0.00 -0.01 -0.07 -0.04 2.97 2.85 1d0gR1 THR 64 H -0.00 -0.02 0.18 -0.55 8.28 7.88 1d0gR1 THR 64 HA 0.03 0.09 0.36 -0.75 4.39 4.12 1d0gR1 THR 64 HB -0.02 -0.06 -0.03 -0.04 4.32 4.17 1d0gR1 THR 64 HG23 0.00 -0.02 -0.36 -0.04 1.22 0.81 1d0gR1 ARG 65 H 0.01 0.21 0.10 -0.55 8.46 8.23 1d0gR1 ARG 65 HA 0.00 0.12 0.85 -0.75 4.34 4.56 1d0gR1 ARG 65 HB2 0.01 0.06 -0.02 -0.04 1.90 1.91 1d0gR1 ARG 65 HB3 0.00 -0.04 0.11 -0.04 1.80 1.83 1d0gR1 ARG 65 HG2 0.00 0.22 -0.09 -0.04 1.67 1.76 1d0gR1 ARG 65 HG3 0.00 -0.03 0.05 -0.04 1.67 1.66 1d0gR1 ARG 65 HD2 0.01 -0.00 0.00 -0.04 3.22 3.18 1d0gR1 ARG 65 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.13 1d0gR1 CYS 66 H -0.00 0.10 -0.02 -0.55 8.50 8.03 1d0gR1 CYS 66 HA -0.00 -0.01 0.32 -0.75 4.58 4.14 1d0gR1 CYS 66 HB2 -0.01 0.04 -0.11 -0.04 2.97 2.86 1d0gR1 CYS 66 HB3 -0.01 0.01 -0.18 -0.04 2.97 2.75 1d0gR1 ASP 67 H -0.01 0.02 0.07 -0.55 8.40 7.93 1d0gR1 ASP 67 HA -0.01 0.26 0.77 -0.75 4.63 4.90 1d0gR1 ASP 67 HB2 -0.02 -0.17 0.20 -0.04 2.71 2.68 1d0gR1 ASP 67 HB3 -0.01 0.11 0.09 -0.04 2.70 2.85 1d0gR1 SER 68 H -0.02 0.13 0.13 -0.55 8.46 8.16 1d0gR1 SER 68 HA -0.01 0.15 0.40 -0.75 4.49 4.27 1d0gR1 SER 68 HB2 -0.02 0.04 0.01 -0.04 3.95 3.94 1d0gR1 SER 68 HB3 -0.01 0.03 0.13 -0.04 3.93 4.03 1d0gR1 GLY 69 H -0.03 0.05 -0.16 -0.55 8.43 7.74 1d0gR1 GLY 69 HA2 -0.03 0.20 0.67 -0.51 4.01 4.34 1d0gR1 GLY 69 HA3 -0.04 -0.02 0.31 -0.51 4.01 3.75 1d0gR1 GLU 70 H -0.03 0.47 -0.50 -0.55 8.60 7.99 1d0gR1 GLU 70 HA -0.05 0.10 0.83 -0.75 4.29 4.42 1d0gR1 GLU 70 HB2 -0.02 0.00 -0.12 -0.04 2.09 1.91 1d0gR1 GLU 70 HB3 -0.03 0.02 -0.05 -0.04 1.99 1.89 1d0gR1 GLU 70 HG2 -0.05 0.02 -0.30 -0.04 2.34 1.97 1d0gR1 GLU 70 HG3 -0.04 -0.15 -0.39 -0.04 2.34 1.72 1d0gR1 VAL 71 H -0.04 0.77 0.27 -0.55 8.24 8.69 1d0gR1 VAL 71 HA -0.01 0.18 0.85 -0.75 4.13 4.39 1d0gR1 VAL 71 HB -0.01 0.04 -0.00 -0.04 2.12 2.10 1d0gR1 VAL 71 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 1d0gR1 VAL 71 HG23 -0.02 0.03 -0.17 -0.04 0.95 0.75 1d0gR1 GLU 72 H -0.00 0.17 0.10 -0.55 8.60 8.32 1d0gR1 GLU 72 HA 0.01 0.11 0.78 -0.75 4.29 4.43 1d0gR1 GLU 72 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 1d0gR1 GLU 72 HB3 0.01 0.02 0.13 -0.04 1.99 2.10 1d0gR1 GLU 72 HG2 0.00 -0.06 -0.41 -0.04 2.34 1.83 1d0gR1 GLU 72 HG3 -0.00 0.03 -0.09 -0.04 2.34 2.24 1d0gR1 LEU 73 H 0.03 0.54 0.31 -0.55 8.37 8.71 1d0gR1 LEU 73 HA 0.04 0.08 0.59 -0.75 4.35 4.30 1d0gR1 LEU 73 HB2 0.08 -0.02 -0.08 -0.04 1.64 1.58 1d0gR1 LEU 73 HB3 0.06 0.01 -0.04 -0.04 1.64 1.63 1d0gR1 LEU 73 HG 0.06 0.01 -0.06 -0.04 1.64 1.61 1d0gR1 LEU 73 HD13 0.10 -0.00 0.00 -0.04 0.93 0.99 1d0gR1 LEU 73 HD23 0.14 -0.01 -0.08 -0.04 0.89 0.91 1d0gR1 SER 74 H 0.01 0.24 0.01 -0.55 8.46 8.17 1d0gR1 SER 74 HA 0.01 0.13 0.50 -0.75 4.49 4.38 1d0gR1 SER 74 HB2 -0.01 0.04 0.04 -0.04 3.95 3.99 1d0gR1 SER 74 HB3 0.01 0.10 -0.15 -0.04 3.93 3.85 1d0gR1 PRO 75 HA -0.01 0.00 0.48 -0.51 4.44 4.40 1d0gR1 PRO 75 HB2 0.06 0.11 0.00 -0.04 2.28 2.40 1d0gR1 PRO 75 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1d0gR1 PRO 75 HG2 0.04 0.02 -0.04 -0.04 2.03 2.02 1d0gR1 PRO 75 HG3 0.05 0.05 0.02 -0.04 2.03 2.11 1d0gR1 PRO 75 HD2 0.02 0.13 0.17 -0.04 3.68 3.95 1d0gR1 PRO 75 HD3 0.02 0.15 0.05 -0.04 3.65 3.83 1d0gR1 CYS 76 H -0.04 0.11 0.16 -0.55 8.50 8.18 1d0gR1 CYS 76 HA -0.18 0.21 0.44 -0.75 4.58 4.29 1d0gR1 CYS 76 HB2 -0.09 -0.04 0.15 -0.04 2.97 2.95 1d0gR1 CYS 76 HB3 -0.06 -0.00 0.08 -0.04 2.97 2.95 1d0gR1 THR 77 H -0.25 0.72 0.30 -0.55 8.28 8.50 1d0gR1 THR 77 HA -1.12 0.16 0.87 -0.75 4.39 3.54 1d0gR1 THR 77 HB -0.35 -0.02 0.15 -0.04 4.32 4.06 1d0gR1 THR 77 HG23 -0.13 0.08 -0.14 -0.04 1.22 1.00 1d0gR1 THR 78 H -0.45 0.18 0.14 -0.55 8.28 7.60 1d0gR1 THR 78 HA -0.07 0.28 0.42 -0.75 4.39 4.27 1d0gR1 THR 78 HB -0.11 0.03 0.20 -0.04 4.32 4.40 1d0gR1 THR 78 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 1d0gR1 THR 79 H -0.12 -0.12 -0.60 -0.55 8.28 6.89 1d0gR1 THR 79 HA 0.00 0.47 1.06 -0.75 4.39 5.17 1d0gR1 THR 79 HB -0.05 0.03 0.01 -0.04 4.32 4.28 1d0gR1 THR 79 HG23 -0.05 -0.02 -0.28 -0.04 1.22 0.83 1d0gR1 ARG 80 H -0.13 0.05 -0.04 -0.55 8.46 7.79 1d0gR1 ARG 80 HA -0.14 0.15 0.83 -0.75 4.34 4.42 1d0gR1 ARG 80 HB2 -0.09 -0.08 -0.13 -0.04 1.90 1.56 1d0gR1 ARG 80 HB3 -0.13 0.05 -0.04 -0.04 1.80 1.64 1d0gR1 ARG 80 HG2 -0.11 0.09 0.02 -0.04 1.67 1.62 1d0gR1 ARG 80 HG3 -0.08 0.02 0.04 -0.04 1.67 1.61 1d0gR1 ARG 80 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.09 1d0gR1 ARG 80 HD3 -0.05 -0.04 -0.05 -0.04 3.22 3.04 1d0gR1 ASN 81 H -0.42 0.12 0.05 -0.55 8.53 7.74 1d0gR1 ASN 81 HA -0.85 0.04 0.49 -0.75 4.76 3.68 1d0gR1 ASN 81 HB2 -1.10 -0.03 0.01 -0.04 2.88 1.72 1d0gR1 ASN 81 HB3 -0.31 0.07 0.02 -0.04 2.79 2.53 1d0gR1 ASN 81 HD21 0.01 -0.03 0.04 -0.04 7.03 7.01 1d0gR1 ASN 81 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.67 1d0gR1 THR 82 H -0.21 -0.01 0.14 -0.55 8.28 7.65 1d0gR1 THR 82 HA -0.09 0.24 0.17 -0.75 4.39 3.95 1d0gR1 THR 82 HB -0.05 -0.07 -0.10 -0.04 4.32 4.05 1d0gR1 THR 82 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.07 1d0gR1 VAL 83 H -0.03 0.52 0.25 -0.55 8.24 8.43 1d0gR1 VAL 83 HA 0.00 0.16 0.85 -0.75 4.13 4.39 1d0gR1 VAL 83 HB 0.02 -0.11 0.13 -0.04 2.12 2.12 1d0gR1 VAL 83 HG13 0.07 0.00 -0.08 -0.04 0.97 0.92 1d0gR1 VAL 83 HG23 -0.02 0.04 -0.09 -0.04 0.95 0.84 1d0gR1 CYS 84 H 0.03 0.22 0.09 -0.55 8.50 8.30 1d0gR1 CYS 84 HA 0.02 0.19 1.05 -0.75 4.58 5.08 1d0gR1 CYS 84 HB2 0.02 0.03 -0.05 -0.04 2.97 2.92 1d0gR1 CYS 84 HB3 -0.00 -0.01 -0.04 -0.04 2.97 2.88 1d0gR1 GLN 85 H -0.01 0.56 0.30 -0.55 8.47 8.78 1d0gR1 GLN 85 HA -0.03 0.14 0.91 -0.75 4.36 4.63 1d0gR1 GLN 85 HB2 0.10 -0.01 -0.24 -0.04 2.15 1.95 1d0gR1 GLN 85 HB3 -0.01 0.01 0.02 -0.04 2.02 1.99 1d0gR1 GLN 85 HG2 -0.24 0.30 -0.11 -0.04 2.40 2.30 1d0gR1 GLN 85 HG3 -0.42 -0.06 0.08 -0.04 2.39 1.96 1d0gR1 GLN 85 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 1d0gR1 GLN 85 HE22 -0.17 0.09 -0.02 -0.04 7.69 7.54 1d0gR1 CYS 86 H -0.24 0.16 0.17 -0.55 8.50 8.04 1d0gR1 CYS 86 HA -0.10 0.05 0.53 -0.75 4.58 4.30 1d0gR1 CYS 86 HB2 -0.25 0.02 0.14 -0.04 2.97 2.85 1d0gR1 CYS 86 HB3 -0.13 0.14 -0.14 -0.04 2.97 2.80 1d0gR1 GLU 87 H -0.08 0.50 0.30 -0.55 8.60 8.78 1d0gR1 GLU 87 HA -0.07 0.02 0.43 -0.75 4.29 3.92 1d0gR1 GLU 87 HB2 -0.05 0.21 -0.02 -0.04 2.09 2.19 1d0gR1 GLU 87 HB3 -0.04 0.04 -0.12 -0.04 1.99 1.82 1d0gR1 GLU 87 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.22 1d0gR1 GLU 87 HG3 -0.04 -0.02 -0.11 -0.04 2.34 2.14 1d0gR1 GLU 88 H -0.05 0.08 0.12 -0.55 8.60 8.21 1d0gR1 GLU 88 HA -0.06 0.03 0.31 -0.75 4.29 3.81 1d0gR1 GLU 88 HB2 -0.04 0.02 0.13 -0.04 2.09 2.16 1d0gR1 GLU 88 HB3 -0.03 -0.01 0.12 -0.04 1.99 2.04 1d0gR1 GLU 88 HG2 -0.02 0.04 -0.22 -0.04 2.34 2.09 1d0gR1 GLU 88 HG3 -0.03 0.00 0.02 -0.04 2.34 2.30 1d0gR1 GLY 89 H -0.03 0.15 0.09 -0.55 8.43 8.09 1d0gR1 GLY 89 HA2 -0.00 -0.03 0.34 -0.51 4.01 3.80 1d0gR1 GLY 89 HA3 -0.01 0.15 0.71 -0.51 4.01 4.35 1d0gR1 THR 90 H -0.03 0.54 -0.13 -0.55 8.28 8.11 1d0gR1 THR 90 HA 0.08 0.23 1.05 -0.75 4.39 5.00 1d0gR1 THR 90 HB -0.08 -0.05 -0.18 -0.04 4.32 3.97 1d0gR1 THR 90 HG23 -0.03 -0.01 -0.33 -0.04 1.22 0.81 1d0gR1 PHE 91 H -0.14 0.53 0.32 -0.55 8.34 8.50 1d0gR1 PHE 91 HA -0.18 0.18 0.90 -0.75 4.62 4.77 1d0gR1 PHE 91 HB2 -0.06 -0.10 -0.28 -0.04 3.15 2.67 1d0gR1 PHE 91 HB3 -0.08 0.23 -0.30 -0.04 3.06 2.88 1d0gR1 PHE 91 HD2 -0.01 0.09 -0.43 -0.04 7.28 6.89 1d0gR1 PHE 91 HE2 -0.00 0.04 -0.29 -0.04 7.38 7.09 1d0gR1 PHE 91 HZ -0.00 0.01 -0.11 -0.04 7.32 7.18 1d0gR1 ARG 92 H 0.03 0.61 0.18 -0.55 8.46 8.73 1d0gR1 ARG 92 HA -0.15 0.22 0.82 -0.75 4.34 4.47 1d0gR1 ARG 92 HB2 -0.07 -0.05 0.03 -0.04 1.90 1.77 1d0gR1 ARG 92 HB3 0.04 -0.01 -0.01 -0.04 1.80 1.79 1d0gR1 ARG 92 HG2 -0.02 0.02 0.02 -0.04 1.67 1.65 1d0gR1 ARG 92 HG3 -0.10 0.12 -0.13 -0.04 1.67 1.52 1d0gR1 ARG 92 HD2 -0.04 0.01 -0.38 -0.04 3.22 2.77 1d0gR1 ARG 92 HD3 -0.07 -0.11 -0.24 -0.04 3.22 2.76 1d0gR1 GLU 93 H 0.03 0.36 0.10 -0.55 8.60 8.55 1d0gR1 GLU 93 HA 0.18 0.21 0.54 -0.75 4.29 4.46 1d0gR1 GLU 93 HB2 0.30 0.22 -0.10 -0.04 2.09 2.47 1d0gR1 GLU 93 HB3 0.22 -0.02 -0.12 -0.04 1.99 2.03 1d0gR1 GLU 93 HG2 0.12 -0.21 0.17 -0.04 2.34 2.37 1d0gR1 GLU 93 HG3 0.15 0.08 0.04 -0.04 2.34 2.56 1d0gR1 GLU 94 H 0.09 0.20 0.12 -0.55 8.60 8.47 1d0gR1 GLU 94 HA 0.06 0.10 0.34 -0.75 4.29 4.03 1d0gR1 GLU 94 HB2 0.04 0.04 0.07 -0.04 2.09 2.20 1d0gR1 GLU 94 HB3 0.05 0.03 0.15 -0.04 1.99 2.18 1d0gR1 GLU 94 HG2 0.06 -0.06 0.07 -0.04 2.34 2.36 1d0gR1 GLU 94 HG3 0.04 0.05 -0.17 -0.04 2.34 2.22 1d0gR1 ASP 95 H 0.05 0.05 -0.23 -0.55 8.40 7.73 1d0gR1 ASP 95 HA 0.02 0.22 0.87 -0.75 4.63 4.99 1d0gR1 ASP 95 HB2 0.04 -0.03 0.04 -0.04 2.71 2.71 1d0gR1 ASP 95 HB3 0.02 0.02 0.16 -0.04 2.70 2.86 1d0gR1 SER 96 H 0.03 0.63 -0.36 -0.55 8.46 8.22 1d0gR1 SER 96 HA -0.02 0.15 0.79 -0.75 4.49 4.65 1d0gR1 SER 96 HB2 -0.10 0.08 0.20 -0.04 3.95 4.08 1d0gR1 SER 96 HB3 -0.04 0.06 -0.07 -0.04 3.93 3.85 1d0gR1 PRO 97 HA 0.01 0.12 0.50 -0.51 4.44 4.55 1d0gR1 PRO 97 HB2 0.02 0.01 0.00 -0.04 2.28 2.27 1d0gR1 PRO 97 HB3 0.03 0.02 0.03 -0.04 2.02 2.05 1d0gR1 PRO 97 HG2 0.01 0.02 -0.01 -0.04 2.03 2.02 1d0gR1 PRO 97 HG3 0.02 0.25 -0.01 -0.04 2.03 2.26 1d0gR1 PRO 97 HD2 -0.00 0.06 0.00 -0.04 3.68 3.70 1d0gR1 PRO 97 HD3 0.01 0.13 -0.60 -0.04 3.65 3.14 1d0gR1 GLU 98 H -0.02 0.08 -0.25 -0.55 8.60 7.85 1d0gR1 GLU 98 HA -0.01 0.18 0.63 -0.75 4.29 4.34 1d0gR1 GLU 98 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.05 1d0gR1 GLU 98 HB3 -0.02 0.01 -0.12 -0.04 1.99 1.81 1d0gR1 GLU 98 HG2 -0.01 -0.01 -0.06 -0.04 2.34 2.22 1d0gR1 GLU 98 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.27 1d0gR1 MET 99 H -0.06 0.19 -0.09 -0.55 8.47 7.96 1d0gR1 MET 99 HA -0.05 0.07 0.73 -0.75 4.52 4.51 1d0gR1 MET 99 HB2 -0.04 0.02 -0.24 -0.04 2.15 1.85 1d0gR1 MET 99 HB3 -0.06 -0.04 -0.02 -0.04 2.03 1.86 1d0gR1 MET 99 HG2 -0.06 -0.05 -0.08 -0.04 2.63 2.40 1d0gR1 MET 99 HG3 -0.08 0.37 -0.29 -0.04 2.56 2.52 1d0gR1 MET 99 HE3 -0.03 0.01 -0.02 -0.04 2.10 2.01 1d0gR1 CYS 100 H -0.08 0.05 0.03 -0.55 8.50 7.95 1d0gR1 CYS 100 HA -0.18 0.16 0.25 -0.75 4.58 4.05 1d0gR1 CYS 100 HB2 -0.09 -0.05 0.05 -0.04 2.97 2.84 1d0gR1 CYS 100 HB3 -0.11 0.04 -0.08 -0.04 2.97 2.77 1d0gR1 ARG 101 H -0.45 0.67 0.39 -0.55 8.46 8.52 1d0gR1 ARG 101 HA -0.17 0.13 0.86 -0.75 4.34 4.40 1d0gR1 ARG 101 HB2 -1.14 -0.01 0.07 -0.04 1.90 0.78 1d0gR1 ARG 101 HB3 -0.28 -0.01 0.04 -0.04 1.80 1.51 1d0gR1 ARG 101 HG2 -0.19 -0.04 -0.02 -0.04 1.67 1.37 1d0gR1 ARG 101 HG3 -0.31 0.24 -0.06 -0.04 1.67 1.50 1d0gR1 ARG 101 HD2 -0.19 -0.03 0.03 -0.04 3.22 2.99 1d0gR1 ARG 101 HD3 -0.58 -0.01 0.01 -0.04 3.22 2.60 1d0gR1 LYS 102 H -0.05 0.11 0.14 -0.55 8.42 8.07 1d0gR1 LYS 102 HA 0.04 0.16 0.69 -0.75 4.32 4.45 1d0gR1 LYS 102 HB2 0.01 -0.08 0.15 -0.04 1.87 1.92 1d0gR1 LYS 102 HB3 0.03 0.14 -0.04 -0.04 1.79 1.88 1d0gR1 LYS 102 HG2 0.00 0.07 -0.01 -0.04 1.46 1.49 1d0gR1 LYS 102 HG3 -0.02 -0.04 -0.03 -0.04 1.46 1.33 1d0gR1 LYS 102 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 1d0gR1 LYS 102 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1d0gR1 LYS 102 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1d0gR1 LYS 102 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1d0gR1 CYS 103 H 0.13 0.57 0.37 -0.55 8.50 9.02 1d0gR1 CYS 103 HA 0.20 -0.05 0.42 -0.75 4.58 4.39 1d0gR1 CYS 103 HB2 0.05 0.11 0.16 -0.04 2.97 3.24 1d0gR1 CYS 103 HB3 -0.01 0.07 0.10 -0.04 2.97 3.09 1d0gR1 ARG 104 H 0.01 0.00 0.20 -0.55 8.46 8.12 1d0gR1 ARG 104 HA 0.02 0.09 0.63 -0.75 4.34 4.33 1d0gR1 ARG 104 HB2 -0.02 -0.06 0.13 -0.04 1.90 1.92 1d0gR1 ARG 104 HB3 -0.00 0.08 0.10 -0.04 1.80 1.94 1d0gR1 ARG 104 HG2 0.01 0.02 0.07 -0.04 1.67 1.73 1d0gR1 ARG 104 HG3 0.04 0.05 0.06 -0.04 1.67 1.78 1d0gR1 ARG 104 HD2 0.03 0.01 0.04 -0.04 3.22 3.26 1d0gR1 ARG 104 HD3 -0.01 -0.06 0.08 -0.04 3.22 3.19 1d0gR1 THR 105 H 0.00 0.12 0.15 -0.55 8.28 8.01 1d0gR1 THR 105 HA -0.00 0.16 0.68 -0.75 4.39 4.47 1d0gR1 THR 105 HB -0.00 -0.01 0.06 -0.04 4.32 4.33 1d0gR1 THR 105 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 1d0gR1 GLY 106 H -0.01 0.15 -0.03 -0.55 8.43 7.99 1d0gR1 GLY 106 HA2 -0.02 0.11 0.43 -0.51 4.01 4.02 1d0gR1 GLY 106 HA3 -0.01 0.06 0.28 -0.51 4.01 3.84 1d0gR1 CYS 107 H -0.02 0.11 0.06 -0.55 8.50 8.10 1d0gR1 CYS 107 HA -0.03 0.10 0.50 -0.75 4.58 4.39 1d0gR1 CYS 107 HB2 -0.04 0.03 -0.03 -0.04 2.97 2.89 1d0gR1 CYS 107 HB3 -0.06 0.06 -0.16 -0.04 2.97 2.77 1d0gR1 PRO 108 HA -0.01 0.03 0.34 -0.51 4.44 4.29 1d0gR1 PRO 108 HB2 -0.03 0.10 -0.14 -0.04 2.28 2.17 1d0gR1 PRO 108 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 1d0gR1 PRO 108 HG2 -0.01 0.05 0.02 -0.04 2.03 2.04 1d0gR1 PRO 108 HG3 -0.01 0.04 0.06 -0.04 2.03 2.09 1d0gR1 PRO 108 HD2 -0.05 0.08 0.06 -0.04 3.68 3.73 1d0gR1 PRO 108 HD3 -0.03 0.14 0.18 -0.04 3.65 3.90 1d0gR1 ARG 109 H 0.00 0.06 0.09 -0.55 8.46 8.06 1d0gR1 ARG 109 HA -0.01 0.02 0.30 -0.75 4.34 3.89 1d0gR1 ARG 109 HB2 0.01 -0.02 0.14 -0.04 1.90 1.99 1d0gR1 ARG 109 HB3 0.02 0.02 0.07 -0.04 1.80 1.86 1d0gR1 ARG 109 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 1d0gR1 ARG 109 HG3 0.00 -0.00 0.06 -0.04 1.67 1.69 1d0gR1 ARG 109 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1d0gR1 ARG 109 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1d0gR1 GLY 110 H -0.01 0.09 0.17 -0.55 8.43 8.13 1d0gR1 GLY 110 HA2 -0.01 0.01 0.38 -0.51 4.01 3.87 1d0gR1 GLY 110 HA3 0.01 -0.03 0.30 -0.51 4.01 3.77 1d0gR1 MET 111 H -0.06 0.31 -0.06 -0.55 8.47 8.12 1d0gR1 MET 111 HA -0.19 0.14 0.75 -0.75 4.52 4.46 1d0gR1 MET 111 HB2 -0.12 0.06 -0.22 -0.04 2.15 1.83 1d0gR1 MET 111 HB3 -0.18 -0.05 -0.04 -0.04 2.03 1.72 1d0gR1 MET 111 HG2 -0.87 -0.01 -0.04 -0.04 2.63 1.66 1d0gR1 MET 111 HG3 -0.24 0.15 -0.32 -0.04 2.56 2.11 1d0gR1 MET 111 HE3 -0.26 0.02 -0.43 -0.04 2.10 1.39 1d0gR1 VAL 112 H -0.10 0.54 0.22 -0.55 8.24 8.35 1d0gR1 VAL 112 HA -0.04 0.25 1.21 -0.75 4.13 4.80 1d0gR1 VAL 112 HB -0.03 -0.00 -0.13 -0.04 2.12 1.92 1d0gR1 VAL 112 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 1d0gR1 VAL 112 HG23 -0.02 0.05 -0.07 -0.04 0.95 0.87 1d0gR1 LYS 113 H -0.03 0.16 0.17 -0.55 8.42 8.17 1d0gR1 LYS 113 HA -0.04 0.24 0.76 -0.75 4.32 4.53 1d0gR1 LYS 113 HB2 -0.03 -0.04 0.09 -0.04 1.87 1.86 1d0gR1 LYS 113 HB3 -0.02 0.00 0.15 -0.04 1.79 1.88 1d0gR1 LYS 113 HG2 -0.02 -0.14 -0.10 -0.04 1.46 1.15 1d0gR1 LYS 113 HG3 -0.03 0.02 -0.02 -0.04 1.46 1.39 1d0gR1 LYS 113 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 1d0gR1 LYS 113 HD3 -0.02 -0.02 -0.13 -0.04 1.68 1.47 1d0gR1 LYS 113 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.82 1d0gR1 LYS 113 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 1d0gR1 VAL 114 H -0.03 0.65 0.36 -0.55 8.24 8.66 1d0gR1 VAL 114 HA -0.01 0.18 0.86 -0.75 4.13 4.41 1d0gR1 VAL 114 HB -0.01 -0.02 0.13 -0.04 2.12 2.18 1d0gR1 VAL 114 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.71 1d0gR1 VAL 114 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.69 1d0gR1 GLY 115 H -0.02 0.22 0.18 -0.55 8.43 8.26 1d0gR1 GLY 115 HA2 -0.01 0.10 0.59 -0.51 4.01 4.18 1d0gR1 GLY 115 HA3 -0.02 0.07 0.36 -0.51 4.01 3.91 1d0gR1 ASP 116 H -0.01 0.15 0.07 -0.55 8.40 8.07 1d0gR1 ASP 116 HA -0.03 0.07 0.58 -0.75 4.63 4.50 1d0gR1 ASP 116 HB2 0.00 0.02 -0.03 -0.04 2.71 2.66 1d0gR1 ASP 116 HB3 -0.01 0.07 0.05 -0.04 2.70 2.77 1d0gR1 CYS 117 H -0.03 0.08 0.11 -0.55 8.50 8.12 1d0gR1 CYS 117 HA -0.10 0.18 0.26 -0.75 4.58 4.17 1d0gR1 CYS 117 HB2 -0.05 -0.02 0.11 -0.04 2.97 2.97 1d0gR1 CYS 117 HB3 -0.03 -0.05 0.14 -0.04 2.97 3.00 1d0gR1 THR 118 H -0.05 0.71 0.34 -0.55 8.28 8.73 1d0gR1 THR 118 HA -0.04 0.15 0.66 -0.75 4.39 4.41 1d0gR1 THR 118 HB 0.22 0.02 0.14 -0.04 4.32 4.65 1d0gR1 THR 118 HG23 0.10 0.07 -0.22 -0.04 1.22 1.12 1d0gR1 PRO 119 HA -0.30 0.38 0.68 -0.51 4.44 4.69 1d0gR1 PRO 119 HB2 -1.28 -0.10 0.17 -0.04 2.28 1.03 1d0gR1 PRO 119 HB3 -0.55 0.27 0.13 -0.04 2.02 1.83 1d0gR1 PRO 119 HG2 -3.27 0.01 0.09 -0.04 2.03 -1.19 1d0gR1 PRO 119 HG3 -0.86 0.07 0.07 -0.04 2.03 1.28 1d0gR1 PRO 119 HD2 -0.29 0.09 0.24 -0.04 3.68 3.68 1d0gR1 PRO 119 HD3 -0.31 0.15 0.08 -0.04 3.65 3.53 1d0gR1 TRP 120 H -0.02 -0.00 -0.57 -0.55 7.97 6.83 1d0gR1 TRP 120 HA 0.11 0.35 0.99 -0.75 4.62 5.31 1d0gR1 TRP 120 HB2 0.03 -0.01 -0.00 -0.04 3.23 3.21 1d0gR1 TRP 120 HB3 0.04 -0.01 0.16 -0.04 3.23 3.38 1d0gR1 TRP 120 HD1 0.03 0.02 -0.02 -0.04 7.22 7.21 1d0gR1 TRP 120 HE1 0.01 0.04 -0.01 -0.04 10.20 10.20 1d0gR1 TRP 120 HE3 0.02 0.01 -0.01 -0.04 7.59 7.56 1d0gR1 TRP 120 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 1d0gR1 TRP 120 HZ3 0.01 0.01 0.02 -0.04 7.13 7.13 1d0gR1 TRP 120 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 1d0gR1 SER 121 H 0.09 0.40 -0.01 -0.55 8.46 8.39 1d0gR1 SER 121 HA -0.05 0.04 0.46 -0.75 4.49 4.19 1d0gR1 SER 121 HB2 -0.07 0.01 0.08 -0.04 3.95 3.94 1d0gR1 SER 121 HB3 0.09 0.05 -0.26 -0.04 3.93 3.77 1d0gR1 ASP 122 H -0.67 0.08 0.07 -0.55 8.40 7.34 1d0gR1 ASP 122 HA -0.84 0.06 0.52 -0.75 4.63 3.61 1d0gR1 ASP 122 HB2 -1.16 -0.02 0.06 -0.04 2.71 1.55 1d0gR1 ASP 122 HB3 -0.37 0.11 0.01 -0.04 2.70 2.40 1d0gR1 ILE 123 H -0.18 0.01 0.11 -0.55 8.25 7.64 1d0gR1 ILE 123 HA -0.09 0.17 0.19 -0.75 4.18 3.70 1d0gR1 ILE 123 HB -0.05 0.06 -0.01 -0.04 1.89 1.84 1d0gR1 ILE 123 HG12 -0.07 -0.14 0.06 -0.04 1.49 1.29 1d0gR1 ILE 123 HG13 -0.06 -0.02 -0.39 -0.04 1.21 0.70 1d0gR1 ILE 123 HG23 -0.05 -0.03 0.03 -0.04 0.93 0.83 1d0gR1 ILE 123 HD13 -0.03 0.04 -0.37 -0.04 0.88 0.48 1d0gR1 GLU 124 H -0.05 0.50 0.24 -0.55 8.60 8.75 1d0gR1 GLU 124 HA -0.05 0.18 0.93 -0.75 4.29 4.60 1d0gR1 GLU 124 HB2 -0.04 0.07 -0.07 -0.04 2.09 2.01 1d0gR1 GLU 124 HB3 -0.03 -0.10 0.00 -0.04 1.99 1.83 1d0gR1 GLU 124 HG2 -0.02 0.05 -0.18 -0.04 2.34 2.15 1d0gR1 GLU 124 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 1d0gR1 CYS 125 H -0.04 0.23 0.13 -0.55 8.50 8.27 1d0gR1 CYS 125 HA -0.05 0.35 0.94 -0.75 4.58 5.06 1d0gR1 CYS 125 HB2 -0.06 -0.01 0.02 -0.04 2.97 2.89 1d0gR1 CYS 125 HB3 -0.08 0.03 -0.08 -0.04 2.97 2.79 1d0gR1 VAL 126 H -0.07 0.57 0.32 -0.55 8.24 8.50 1d0gR1 VAL 126 HA -0.02 0.18 0.92 -0.75 4.13 4.45 1d0gR1 VAL 126 HB -0.01 -0.02 -0.15 -0.04 2.12 1.90 1d0gR1 VAL 126 HG13 -0.02 0.05 -0.16 -0.04 0.97 0.80 1d0gR1 VAL 126 HG23 0.02 -0.01 0.10 -0.04 0.95 1.02 1d0gR1 HIS 127 H 0.07 0.15 0.16 -0.55 8.41 8.25 1d0gR1 HIS 127 HA -0.00 0.22 0.95 -0.75 4.63 5.05 1d0gR1 HIS 127 HB2 -0.00 -0.01 0.09 -0.04 3.26 3.31 1d0gR1 HIS 127 HB3 -0.00 0.00 -0.00 -0.04 3.20 3.15 1d0gR1 HIS 127 HD2 -0.00 -0.06 0.11 -0.04 6.97 6.98 1d0gR1 HIS 127 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.64 1d0gR1 LYS 128 H 0.20 0.15 0.09 -0.55 8.42 8.31 1d0gR1 LYS 128 HA 0.04 0.18 0.43 -0.75 4.32 4.21 1d0gR1 LYS 128 HB2 0.08 0.05 0.12 -0.04 1.87 2.07 1d0gR1 LYS 128 HB3 0.04 0.02 0.06 -0.04 1.79 1.86 1d0gR1 LYS 128 HG2 0.02 0.02 -0.09 -0.04 1.46 1.37 1d0gR1 LYS 128 HG3 0.01 0.02 -0.12 -0.04 1.46 1.34 1d0gR1 LYS 128 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 1d0gR1 LYS 128 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 1d0gR1 LYS 128 HE2 0.00 -0.01 -0.09 -0.04 2.99 2.86 1d0gR1 LYS 128 HE3 -0.00 0.02 -0.16 -0.04 2.99 2.81