============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 6 1.000 2.744 6.117 -20.109 -99.200 -91.000 HIS 8 0.900 8.225 3.829 -18.817 -99.200 -91.000 PHE 14 1.000 25.365 0.532 -1.904 -99.200 -91.000 PHE 40 1.000 13.915 13.820 -23.898 -99.200 -91.000 TRP 42 1.040 17.049 13.200 -17.860 -99.200 -91.000 TRP6 42 1.020 17.706 15.221 -18.969 -99.200 -91.000 HIS 49 0.900 22.699 19.864 2.958 -99.200 -91.000 PHE 56 1.000 18.466 9.135 -4.898 -99.200 -91.000 HIS 58 0.900 22.174 6.992 -10.252 -99.200 -91.000 PHE 60 1.000 20.163 4.644 -13.224 -99.200 -91.000 PHE 64 1.000 10.902 5.029 -22.600 -99.200 -91.000 TYR 70 0.840 7.665 -0.692 -22.451 -99.200 -91.000 PHE 73 1.000 15.455 -0.946 -22.921 -99.200 -91.000 HIS 76 0.900 16.668 -2.991 -30.047 -99.200 -91.000 HIS 79 0.900 13.853 -4.088 -19.989 -99.200 -91.000 PHE 82 1.000 22.188 -3.844 -20.148 -99.200 -91.000 PHE 86 1.000 18.982 -2.177 -14.789 -99.200 -91.000 PHE 98 1.000 0.685 11.011 -14.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rjjA16 MET 1 HA -0.04 0.00 0.13 -0.75 4.52 3.86 1rjjA16 MET 1 HB2 0.19 -0.02 -0.00 -0.04 2.15 2.27 1rjjA16 MET 1 HB3 0.08 0.04 0.07 -0.04 2.03 2.18 1rjjA16 MET 1 HG2 -0.11 -0.09 0.02 -0.04 2.63 2.41 1rjjA16 MET 1 HG3 -0.75 0.02 -0.04 -0.04 2.56 1.74 1rjjA16 MET 1 HE3 -0.35 0.02 -0.00 -0.04 2.10 1.73 1rjjA16 ALA 2 H 0.11 0.13 -0.03 -0.55 8.40 8.06 1rjjA16 ALA 2 HA 0.03 0.17 0.79 -0.75 4.34 4.58 1rjjA16 ALA 2 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1rjjA16 THR 3 H 0.04 0.22 -0.12 -0.55 8.28 7.87 1rjjA16 THR 3 HA 0.01 0.02 0.33 -0.75 4.39 4.00 1rjjA16 THR 3 HB -0.01 -0.14 -0.53 -0.04 4.32 3.61 1rjjA16 THR 3 HG23 -0.02 -0.00 -0.66 -0.04 1.22 0.50 1rjjA16 SER 4 H 0.10 0.15 -0.15 -0.55 8.46 8.01 1rjjA16 SER 4 HA 0.08 -0.00 0.39 -0.75 4.49 4.20 1rjjA16 SER 4 HB2 0.06 0.11 0.53 -0.04 3.95 4.61 1rjjA16 SER 4 HB3 0.06 0.03 -0.10 -0.04 3.93 3.88 1rjjA16 GLY 5 H 0.11 0.29 0.25 -0.55 8.43 8.53 1rjjA16 GLY 5 HA2 0.22 0.27 0.56 -0.51 4.01 4.55 1rjjA16 GLY 5 HA3 0.18 -0.04 0.41 -0.51 4.01 4.05 1rjjA16 PHE 6 H 0.38 0.47 0.24 -0.55 8.34 8.89 1rjjA16 PHE 6 HA 0.08 0.03 0.94 -0.75 4.62 4.92 1rjjA16 PHE 6 HB2 0.17 -0.02 -0.18 -0.04 3.15 3.08 1rjjA16 PHE 6 HB3 0.35 -0.01 -0.10 -0.04 3.06 3.26 1rjjA16 PHE 6 HD2 -0.06 0.06 -0.22 -0.04 7.28 7.01 1rjjA16 PHE 6 HE2 -0.12 -0.01 -0.10 -0.04 7.38 7.10 1rjjA16 PHE 6 HZ -0.13 0.03 -0.05 -0.04 7.32 7.13 1rjjA16 LYS 7 H -0.16 0.61 0.21 -0.55 8.42 8.52 1rjjA16 LYS 7 HA 0.24 0.12 1.02 -0.75 4.32 4.95 1rjjA16 LYS 7 HB2 0.09 -0.04 0.01 -0.04 1.87 1.89 1rjjA16 LYS 7 HB3 0.06 -0.05 0.18 -0.04 1.79 1.94 1rjjA16 LYS 7 HG2 0.12 0.06 -0.36 -0.04 1.46 1.23 1rjjA16 LYS 7 HG3 0.12 -0.02 -0.11 -0.04 1.46 1.41 1rjjA16 LYS 7 HD2 0.03 -0.03 -0.12 -0.04 1.69 1.53 1rjjA16 LYS 7 HD3 0.03 -0.01 -0.09 -0.04 1.68 1.57 1rjjA16 LYS 7 HE2 0.05 0.04 -0.12 -0.04 2.99 2.91 1rjjA16 LYS 7 HE3 -0.01 -0.03 -0.09 -0.04 2.99 2.82 1rjjA16 HIS 8 H 0.37 1.08 0.51 -0.55 8.41 9.83 1rjjA16 HIS 8 HA 0.26 0.11 0.95 -0.75 4.63 5.19 1rjjA16 HIS 8 HB2 0.43 0.07 0.16 -0.04 3.26 3.89 1rjjA16 HIS 8 HB3 0.37 -0.04 -0.00 -0.04 3.20 3.48 1rjjA16 HIS 8 HD2 0.29 0.01 -0.07 -0.04 6.97 7.16 1rjjA16 HIS 8 HE1 0.11 -0.05 -0.17 -0.04 7.75 7.59 1rjjA16 LEU 9 H 0.18 0.33 0.20 -0.55 8.37 8.54 1rjjA16 LEU 9 HA 0.22 0.25 1.20 -0.75 4.35 5.27 1rjjA16 LEU 9 HB2 0.10 -0.01 -0.10 -0.04 1.64 1.59 1rjjA16 LEU 9 HB3 0.08 -0.06 0.11 -0.04 1.64 1.73 1rjjA16 LEU 9 HG 0.10 0.17 0.12 -0.04 1.64 2.00 1rjjA16 LEU 9 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 1rjjA16 LEU 9 HD23 -0.00 -0.01 -0.30 -0.04 0.89 0.53 1rjjA16 VAL 10 H 0.23 0.46 0.38 -0.55 8.24 8.76 1rjjA16 VAL 10 HA 0.17 0.39 1.21 -0.75 4.13 5.15 1rjjA16 VAL 10 HB 0.32 -0.01 -0.12 -0.04 2.12 2.27 1rjjA16 VAL 10 HG13 0.47 0.01 0.08 -0.04 0.97 1.48 1rjjA16 VAL 10 HG23 0.27 0.02 -0.07 -0.04 0.95 1.13 1rjjA16 VAL 11 H 0.11 0.77 0.43 -0.55 8.24 9.00 1rjjA16 VAL 11 HA 0.05 0.16 1.12 -0.75 4.13 4.70 1rjjA16 VAL 11 HB 0.02 -0.04 0.06 -0.04 2.12 2.13 1rjjA16 VAL 11 HG13 -0.14 0.01 -0.03 -0.04 0.97 0.76 1rjjA16 VAL 11 HG23 -0.05 0.02 -0.20 -0.04 0.95 0.68 1rjjA16 VAL 12 H 0.16 0.59 0.39 -0.55 8.24 8.83 1rjjA16 VAL 12 HA 0.11 0.29 1.15 -0.75 4.13 4.92 1rjjA16 VAL 12 HB 0.11 0.06 0.18 -0.04 2.12 2.43 1rjjA16 VAL 12 HG13 0.18 0.02 -0.27 -0.04 0.97 0.86 1rjjA16 VAL 12 HG23 0.15 0.05 -0.01 -0.04 0.95 1.09 1rjjA16 LYS 13 H 0.07 0.29 0.38 -0.55 8.42 8.61 1rjjA16 LYS 13 HA 0.02 0.09 1.06 -0.75 4.32 4.74 1rjjA16 LYS 13 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 1rjjA16 LYS 13 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.77 1rjjA16 LYS 13 HG2 -0.17 0.06 0.03 -0.04 1.46 1.35 1rjjA16 LYS 13 HG3 -0.31 -0.11 0.27 -0.04 1.46 1.27 1rjjA16 LYS 13 HD2 -0.15 0.11 0.13 -0.04 1.69 1.74 1rjjA16 LYS 13 HD3 -0.02 -0.17 0.14 -0.04 1.68 1.59 1rjjA16 LYS 13 HE2 -0.07 0.03 -0.00 -0.04 2.99 2.91 1rjjA16 LYS 13 HE3 0.00 0.04 -0.06 -0.04 2.99 2.94 1rjjA16 PHE 14 H -0.35 0.19 0.27 -0.55 8.34 7.90 1rjjA16 PHE 14 HA 0.01 0.16 1.01 -0.75 4.62 5.05 1rjjA16 PHE 14 HB2 -0.00 -0.30 0.19 -0.04 3.15 2.99 1rjjA16 PHE 14 HB3 -0.00 0.12 0.09 -0.04 3.06 3.23 1rjjA16 PHE 14 HD2 -0.01 -0.03 -0.34 -0.04 7.28 6.87 1rjjA16 PHE 14 HE2 -0.02 0.08 -0.05 -0.04 7.38 7.34 1rjjA16 PHE 14 HZ -0.02 0.04 -0.00 -0.04 7.32 7.30 1rjjA16 LYS 15 H 0.21 0.02 0.12 -0.55 8.42 8.21 1rjjA16 LYS 15 HA 0.05 0.23 0.83 -0.75 4.32 4.68 1rjjA16 LYS 15 HB2 0.03 0.04 0.08 -0.04 1.87 1.98 1rjjA16 LYS 15 HB3 0.01 -0.00 -0.10 -0.04 1.79 1.65 1rjjA16 LYS 15 HG2 0.08 -0.07 -0.03 -0.04 1.46 1.39 1rjjA16 LYS 15 HG3 0.06 0.05 -0.24 -0.04 1.46 1.29 1rjjA16 LYS 15 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1rjjA16 LYS 15 HD3 0.03 0.01 0.04 -0.04 1.68 1.72 1rjjA16 LYS 15 HE2 0.04 0.14 0.02 -0.04 2.99 3.15 1rjjA16 LYS 15 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.92 1rjjA16 GLU 16 H 0.19 -0.20 0.11 -0.55 8.60 8.16 1rjjA16 GLU 16 HA 0.07 0.21 0.71 -0.75 4.29 4.53 1rjjA16 GLU 16 HB2 0.05 -0.12 0.11 -0.04 2.09 2.08 1rjjA16 GLU 16 HB3 0.03 0.05 0.01 -0.04 1.99 2.04 1rjjA16 GLU 16 HG2 0.07 -0.10 -0.03 -0.04 2.34 2.23 1rjjA16 GLU 16 HG3 0.04 0.18 0.05 -0.04 2.34 2.57 1rjjA16 ASP 17 H 0.05 -0.07 0.01 -0.55 8.40 7.84 1rjjA16 ASP 17 HA -0.58 0.05 0.17 -0.75 4.63 3.51 1rjjA16 ASP 17 HB2 -0.07 0.00 -0.28 -0.04 2.71 2.31 1rjjA16 ASP 17 HB3 -0.17 -0.08 0.17 -0.04 2.70 2.58 1rjjA16 THR 18 H -0.23 -0.02 0.11 -0.55 8.28 7.59 1rjjA16 THR 18 HA -0.08 0.07 0.42 -0.75 4.39 4.04 1rjjA16 THR 18 HB 0.00 -0.08 0.14 -0.04 4.32 4.34 1rjjA16 THR 18 HG23 -0.02 -0.02 -0.21 -0.04 1.22 0.93 1rjjA16 LYS 19 H -0.10 0.19 0.21 -0.55 8.42 8.17 1rjjA16 LYS 19 HA -0.13 0.10 0.59 -0.75 4.32 4.13 1rjjA16 LYS 19 HB2 -0.06 -0.23 0.16 -0.04 1.87 1.70 1rjjA16 LYS 19 HB3 -0.08 0.13 0.15 -0.04 1.79 1.95 1rjjA16 LYS 19 HG2 -0.07 -0.04 0.19 -0.04 1.46 1.50 1rjjA16 LYS 19 HG3 -0.06 0.01 0.08 -0.04 1.46 1.45 1rjjA16 LYS 19 HD2 -0.06 0.02 0.06 -0.04 1.69 1.67 1rjjA16 LYS 19 HD3 -0.09 0.22 0.20 -0.04 1.68 1.97 1rjjA16 LYS 19 HE2 -0.05 -0.04 0.04 -0.04 2.99 2.90 1rjjA16 LYS 19 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.89 1rjjA16 VAL 20 H -0.11 0.43 0.24 -0.55 8.24 8.26 1rjjA16 VAL 20 HA -0.07 0.10 0.30 -0.75 4.13 3.70 1rjjA16 VAL 20 HB -0.26 0.03 -0.01 -0.04 2.12 1.84 1rjjA16 VAL 20 HG13 -0.04 0.09 -0.00 -0.04 0.97 0.98 1rjjA16 VAL 20 HG23 -0.06 0.01 0.08 -0.04 0.95 0.95 1rjjA16 ASP 21 H -0.06 0.15 -0.09 -0.55 8.40 7.85 1rjjA16 ASP 21 HA -0.01 0.12 0.40 -0.75 4.63 4.38 1rjjA16 ASP 21 HB2 -0.03 -0.03 0.08 -0.04 2.71 2.69 1rjjA16 ASP 21 HB3 -0.01 0.07 -0.00 -0.04 2.70 2.72 1rjjA16 GLU 22 H -0.04 0.09 -0.25 -0.55 8.60 7.86 1rjjA16 GLU 22 HA -0.02 0.10 0.46 -0.75 4.29 4.08 1rjjA16 GLU 22 HB2 -0.04 0.05 0.10 -0.04 2.09 2.15 1rjjA16 GLU 22 HB3 -0.03 0.05 0.04 -0.04 1.99 2.00 1rjjA16 GLU 22 HG2 -0.03 -0.11 0.03 -0.04 2.34 2.19 1rjjA16 GLU 22 HG3 -0.03 0.06 0.03 -0.04 2.34 2.35 1rjjA16 ILE 23 H -0.04 0.39 -0.34 -0.55 8.25 7.70 1rjjA16 ILE 23 HA -0.04 0.04 0.42 -0.75 4.18 3.85 1rjjA16 ILE 23 HB -0.05 0.02 0.22 -0.04 1.89 2.04 1rjjA16 ILE 23 HG12 -0.06 -0.05 -0.01 -0.04 1.49 1.32 1rjjA16 ILE 23 HG13 -0.07 -0.06 -0.17 -0.04 1.21 0.87 1rjjA16 ILE 23 HG23 -0.09 -0.01 -0.14 -0.04 0.93 0.65 1rjjA16 ILE 23 HD13 -0.12 -0.00 -0.06 -0.04 0.88 0.66 1rjjA16 LEU 24 H -0.02 0.76 -0.15 -0.55 8.37 8.42 1rjjA16 LEU 24 HA 0.01 -0.03 0.36 -0.75 4.35 3.94 1rjjA16 LEU 24 HB2 0.02 0.07 0.09 -0.04 1.64 1.78 1rjjA16 LEU 24 HB3 0.02 0.15 0.19 -0.04 1.64 1.95 1rjjA16 LEU 24 HG 0.06 -0.04 -0.09 -0.04 1.64 1.53 1rjjA16 LEU 24 HD13 0.24 -0.01 -0.03 -0.04 0.93 1.09 1rjjA16 LEU 24 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.87 1rjjA16 LYS 25 H 0.00 0.44 -0.39 -0.55 8.42 7.92 1rjjA16 LYS 25 HA 0.01 0.00 0.38 -0.75 4.32 3.96 1rjjA16 LYS 25 HB2 0.00 -0.00 0.12 -0.04 1.87 1.95 1rjjA16 LYS 25 HB3 0.00 0.17 0.12 -0.04 1.79 2.05 1rjjA16 LYS 25 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 1rjjA16 LYS 25 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 1rjjA16 LYS 25 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1rjjA16 LYS 25 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1rjjA16 LYS 25 HE2 0.02 0.10 -0.23 -0.04 2.99 2.84 1rjjA16 LYS 25 HE3 0.04 -0.06 -0.49 -0.04 2.99 2.44 1rjjA16 GLY 26 H 0.02 0.34 -0.46 -0.55 8.43 7.79 1rjjA16 GLY 26 HA2 0.17 0.00 0.42 -0.51 4.01 4.09 1rjjA16 GLY 26 HA3 0.17 0.07 0.32 -0.51 4.01 4.05 1rjjA16 LEU 27 H 0.02 0.59 -0.03 -0.55 8.37 8.42 1rjjA16 LEU 27 HA -0.02 -0.03 0.31 -0.75 4.35 3.85 1rjjA16 LEU 27 HB2 -0.28 0.01 0.07 -0.04 1.64 1.41 1rjjA16 LEU 27 HB3 -0.09 0.12 0.07 -0.04 1.64 1.70 1rjjA16 LEU 27 HG -0.20 -0.03 -0.01 -0.04 1.64 1.36 1rjjA16 LEU 27 HD13 -0.53 -0.01 -0.09 -0.04 0.93 0.25 1rjjA16 LEU 27 HD23 -0.10 -0.01 -0.25 -0.04 0.89 0.49 1rjjA16 GLU 28 H -0.01 0.57 -0.39 -0.55 8.60 8.22 1rjjA16 GLU 28 HA -0.06 -0.03 0.35 -0.75 4.29 3.79 1rjjA16 GLU 28 HB2 -0.01 0.24 0.17 -0.04 2.09 2.45 1rjjA16 GLU 28 HB3 -0.03 -0.06 0.03 -0.04 1.99 1.88 1rjjA16 GLU 28 HG2 -0.00 0.27 0.05 -0.04 2.34 2.61 1rjjA16 GLU 28 HG3 -0.00 -0.06 -0.00 -0.04 2.34 2.23 1rjjA16 ASN 29 H 0.01 0.50 -0.17 -0.55 8.53 8.32 1rjjA16 ASN 29 HA -0.04 -0.04 0.38 -0.75 4.76 4.31 1rjjA16 ASN 29 HB2 0.04 -0.08 0.11 -0.04 2.88 2.91 1rjjA16 ASN 29 HB3 0.09 0.13 0.29 -0.04 2.79 3.25 1rjjA16 ASN 29 HD21 0.24 0.55 0.07 -0.04 7.03 7.85 1rjjA16 ASN 29 HD22 -0.74 -0.10 -0.12 -0.04 7.74 6.74 1rjjA16 LEU 30 H -0.10 0.51 -0.30 -0.55 8.37 7.93 1rjjA16 LEU 30 HA -0.37 -0.06 0.33 -0.75 4.35 3.49 1rjjA16 LEU 30 HB2 -0.20 0.01 0.20 -0.04 1.64 1.60 1rjjA16 LEU 30 HB3 -0.29 0.00 0.00 -0.04 1.64 1.31 1rjjA16 LEU 30 HG -0.50 -0.03 -0.05 -0.04 1.64 1.02 1rjjA16 LEU 30 HD13 -1.46 -0.02 -0.04 -0.04 0.93 -0.64 1rjjA16 LEU 30 HD23 -0.40 -0.01 -0.09 -0.04 0.89 0.35 1rjjA16 VAL 31 H -0.16 0.55 -0.30 -0.55 8.24 7.79 1rjjA16 VAL 31 HA -0.18 -0.09 0.35 -0.75 4.13 3.46 1rjjA16 VAL 31 HB -0.11 0.18 0.06 -0.04 2.12 2.21 1rjjA16 VAL 31 HG13 -0.12 -0.05 0.00 -0.04 0.97 0.76 1rjjA16 VAL 31 HG23 -0.14 -0.02 0.08 -0.04 0.95 0.83 1rjjA16 SER 32 H -0.14 0.83 -0.61 -0.55 8.46 8.00 1rjjA16 SER 32 HA -0.10 -0.05 0.35 -0.75 4.49 3.94 1rjjA16 SER 32 HB2 -0.15 -0.01 0.12 -0.04 3.95 3.87 1rjjA16 SER 32 HB3 -0.13 -0.11 0.04 -0.04 3.93 3.69 1rjjA16 GLN 33 H -0.16 0.52 -0.24 -0.55 8.47 8.05 1rjjA16 GLN 33 HA -0.11 0.09 0.62 -0.75 4.36 4.20 1rjjA16 GLN 33 HB2 0.00 0.02 0.01 -0.04 2.15 2.14 1rjjA16 GLN 33 HB3 0.15 -0.03 0.03 -0.04 2.02 2.13 1rjjA16 GLN 33 HG2 -0.11 0.11 0.08 -0.04 2.40 2.44 1rjjA16 GLN 33 HG3 0.19 0.01 0.07 -0.04 2.39 2.62 1rjjA16 GLN 33 HE21 -0.24 0.02 -0.07 -0.04 6.97 6.64 1rjjA16 GLN 33 HE22 -0.40 0.01 -0.11 -0.04 7.69 7.15 1rjjA16 ILE 34 H -0.12 0.65 -0.26 -0.55 8.25 7.97 1rjjA16 ILE 34 HA -0.05 0.07 0.69 -0.75 4.18 4.14 1rjjA16 ILE 34 HB -0.14 0.11 0.14 -0.04 1.89 1.96 1rjjA16 ILE 34 HG12 -0.17 0.11 -0.08 -0.04 1.49 1.31 1rjjA16 ILE 34 HG13 -0.19 -0.01 -0.10 -0.04 1.21 0.87 1rjjA16 ILE 34 HG23 -0.18 -0.04 0.06 -0.04 0.93 0.74 1rjjA16 ILE 34 HD13 -0.01 -0.02 -0.18 -0.04 0.88 0.63 1rjjA16 ASP 35 H -0.06 0.33 -0.66 -0.55 8.40 7.46 1rjjA16 ASP 35 HA -0.06 0.06 0.37 -0.75 4.63 4.25 1rjjA16 ASP 35 HB2 -0.03 0.01 0.01 -0.04 2.71 2.65 1rjjA16 ASP 35 HB3 -0.03 -0.03 0.10 -0.04 2.70 2.70 1rjjA16 THR 36 H -0.04 -0.01 -1.15 -0.55 8.28 6.53 1rjjA16 THR 36 HA -0.02 0.12 0.41 -0.75 4.39 4.15 1rjjA16 THR 36 HB -0.01 -0.03 0.07 -0.04 4.32 4.32 1rjjA16 THR 36 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 1rjjA16 VAL 37 H -0.09 0.86 -0.35 -0.55 8.24 8.12 1rjjA16 VAL 37 HA -0.18 0.01 0.36 -0.75 4.13 3.56 1rjjA16 VAL 37 HB -0.08 -0.06 0.22 -0.04 2.12 2.16 1rjjA16 VAL 37 HG13 -0.06 0.02 -0.00 -0.04 0.97 0.89 1rjjA16 VAL 37 HG23 -0.03 0.03 -0.32 -0.04 0.95 0.59 1rjjA16 LYS 38 H -0.12 -0.03 -0.67 -0.55 8.42 7.05 1rjjA16 LYS 38 HA -0.09 0.23 0.92 -0.75 4.32 4.62 1rjjA16 LYS 38 HB2 0.03 -0.12 0.23 -0.04 1.87 1.96 1rjjA16 LYS 38 HB3 -0.01 0.24 0.03 -0.04 1.79 2.01 1rjjA16 LYS 38 HG2 -0.01 -0.02 -0.09 -0.04 1.46 1.30 1rjjA16 LYS 38 HG3 0.07 -0.18 0.10 -0.04 1.46 1.41 1rjjA16 LYS 38 HD2 0.02 0.12 0.02 -0.04 1.69 1.80 1rjjA16 LYS 38 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 1rjjA16 LYS 38 HE2 0.06 -0.17 -0.04 -0.04 2.99 2.80 1rjjA16 LYS 38 HE3 0.07 -0.07 0.11 -0.04 2.99 3.06 1rjjA16 SER 39 H -0.59 0.33 -0.17 -0.55 8.46 7.48 1rjjA16 SER 39 HA -0.22 0.00 0.42 -0.75 4.49 3.95 1rjjA16 SER 39 HB2 -0.49 0.23 0.33 -0.04 3.95 3.98 1rjjA16 SER 39 HB3 0.04 -0.01 0.01 -0.04 3.93 3.93 1rjjA16 PHE 40 H -0.18 0.83 0.44 -0.55 8.34 8.89 1rjjA16 PHE 40 HA -0.25 0.15 0.80 -0.75 4.62 4.56 1rjjA16 PHE 40 HB2 0.26 -0.06 0.01 -0.04 3.15 3.32 1rjjA16 PHE 40 HB3 0.06 -0.01 0.05 -0.04 3.06 3.11 1rjjA16 PHE 40 HD2 -0.02 -0.04 -0.13 -0.04 7.28 7.05 1rjjA16 PHE 40 HE2 0.06 -0.01 -0.11 -0.04 7.38 7.27 1rjjA16 PHE 40 HZ 0.07 0.01 -0.07 -0.04 7.32 7.29 1rjjA16 GLU 41 H -0.54 0.20 0.15 -0.55 8.60 7.86 1rjjA16 GLU 41 HA 0.09 0.38 0.84 -0.75 4.29 4.85 1rjjA16 GLU 41 HB2 -0.18 -0.02 0.04 -0.04 2.09 1.89 1rjjA16 GLU 41 HB3 -0.03 0.01 -0.04 -0.04 1.99 1.88 1rjjA16 GLU 41 HG2 -0.17 -0.01 -0.14 -0.04 2.34 1.98 1rjjA16 GLU 41 HG3 -0.14 0.25 -0.07 -0.04 2.34 2.34 1rjjA16 TRP 42 H 0.52 0.24 0.27 -0.55 7.97 8.46 1rjjA16 TRP 42 HA 0.12 0.21 0.95 -0.75 4.62 5.15 1rjjA16 TRP 42 HB2 0.07 -0.01 0.01 -0.04 3.23 3.25 1rjjA16 TRP 42 HB3 0.07 0.03 0.15 -0.04 3.23 3.43 1rjjA16 TRP 42 HD1 0.09 0.20 0.12 -0.04 7.22 7.58 1rjjA16 TRP 42 HE1 0.08 0.01 -0.14 -0.04 10.20 10.11 1rjjA16 TRP 42 HE3 0.04 0.01 0.02 -0.04 7.59 7.62 1rjjA16 TRP 42 HZ2 -0.26 0.00 -0.05 -0.04 7.44 7.10 1rjjA16 TRP 42 HZ3 0.01 0.01 0.00 -0.04 7.13 7.11 1rjjA16 TRP 42 HH2 -0.06 0.01 -0.02 -0.04 7.19 7.08 1rjjA16 GLY 43 H 0.34 0.18 0.22 -0.55 8.43 8.63 1rjjA16 GLY 43 HA2 0.32 0.34 1.14 -0.51 4.01 5.30 1rjjA16 GLY 43 HA3 0.47 -0.01 0.34 -0.51 4.01 4.30 1rjjA16 GLU 44 H -1.17 0.39 0.34 -0.55 8.60 7.62 1rjjA16 GLU 44 HA -0.03 0.12 0.83 -0.75 4.29 4.46 1rjjA16 GLU 44 HB2 -0.04 -0.07 -0.02 -0.04 2.09 1.92 1rjjA16 GLU 44 HB3 0.12 0.05 -0.02 -0.04 1.99 2.10 1rjjA16 GLU 44 HG2 -0.03 -0.00 -0.15 -0.04 2.34 2.12 1rjjA16 GLU 44 HG3 0.02 0.24 -0.18 -0.04 2.34 2.38 1rjjA16 ASP 45 H -0.03 0.20 0.22 -0.55 8.40 8.23 1rjjA16 ASP 45 HA -0.30 0.39 0.97 -0.75 4.63 4.93 1rjjA16 ASP 45 HB2 0.14 -0.06 -0.02 -0.04 2.71 2.73 1rjjA16 ASP 45 HB3 -0.01 -0.05 0.01 -0.04 2.70 2.61 1rjjA16 LYS 46 H -0.45 0.39 0.12 -0.55 8.42 7.93 1rjjA16 LYS 46 HA -0.24 0.02 0.38 -0.75 4.32 3.73 1rjjA16 LYS 46 HB2 -0.13 -0.11 0.10 -0.04 1.87 1.69 1rjjA16 LYS 46 HB3 -0.38 0.25 -0.04 -0.04 1.79 1.58 1rjjA16 LYS 46 HG2 -0.14 -0.07 0.15 -0.04 1.46 1.36 1rjjA16 LYS 46 HG3 -0.09 -0.05 0.10 -0.04 1.46 1.37 1rjjA16 LYS 46 HD2 -0.34 0.31 0.06 -0.04 1.69 1.68 1rjjA16 LYS 46 HD3 -0.09 -0.08 0.10 -0.04 1.68 1.58 1rjjA16 LYS 46 HE2 -0.12 -0.10 -0.11 -0.04 2.99 2.62 1rjjA16 LYS 46 HE3 -0.11 0.02 -0.15 -0.04 2.99 2.71 1rjjA16 GLU 47 H -0.06 0.51 0.44 -0.55 8.60 8.95 1rjjA16 GLU 47 HA -0.06 0.17 0.80 -0.75 4.29 4.45 1rjjA16 GLU 47 HB2 -0.02 0.01 0.19 -0.04 2.09 2.23 1rjjA16 GLU 47 HB3 -0.03 -0.03 0.21 -0.04 1.99 2.10 1rjjA16 GLU 47 HG2 -0.03 0.02 -0.09 -0.04 2.34 2.20 1rjjA16 GLU 47 HG3 -0.04 0.02 -0.21 -0.04 2.34 2.07 1rjjA16 SER 48 H -0.06 0.22 -0.42 -0.55 8.46 7.66 1rjjA16 SER 48 HA -0.19 0.16 0.60 -0.75 4.49 4.30 1rjjA16 SER 48 HB2 0.01 -0.01 -0.29 -0.04 3.95 3.61 1rjjA16 SER 48 HB3 -0.03 -0.08 0.07 -0.04 3.93 3.85 1rjjA16 HIS 49 H -0.20 0.15 0.11 -0.55 8.41 7.92 1rjjA16 HIS 49 HA 0.00 0.15 0.44 -0.75 4.63 4.46 1rjjA16 HIS 49 HB2 0.00 -0.07 0.11 -0.04 3.26 3.27 1rjjA16 HIS 49 HB3 0.00 0.01 0.12 -0.04 3.20 3.29 1rjjA16 HIS 49 HD2 -0.00 0.01 0.06 -0.04 6.97 7.00 1rjjA16 HIS 49 HE1 -0.00 0.05 -0.00 -0.04 7.75 7.75 1rjjA16 ASP 50 H 0.10 0.22 0.18 -0.55 8.40 8.34 1rjjA16 ASP 50 HA 0.04 0.08 0.31 -0.75 4.63 4.30 1rjjA16 ASP 50 HB2 0.03 0.08 -0.00 -0.04 2.71 2.77 1rjjA16 ASP 50 HB3 0.03 0.07 0.14 -0.04 2.70 2.90 1rjjA16 MET 51 H 0.07 0.05 -0.31 -0.55 8.47 7.73 1rjjA16 MET 51 HA 0.03 0.12 0.40 -0.75 4.52 4.31 1rjjA16 MET 51 HB2 0.03 -0.05 0.01 -0.04 2.15 2.10 1rjjA16 MET 51 HB3 0.01 0.07 0.02 -0.04 2.03 2.09 1rjjA16 MET 51 HG2 0.02 -0.10 0.01 -0.04 2.63 2.52 1rjjA16 MET 51 HG3 -0.00 0.04 0.01 -0.04 2.56 2.56 1rjjA16 MET 51 HE3 -0.00 0.01 -0.00 -0.04 2.10 2.06 1rjjA16 LEU 52 H 0.09 0.19 -0.34 -0.55 8.37 7.77 1rjjA16 LEU 52 HA 0.03 0.20 0.71 -0.75 4.35 4.54 1rjjA16 LEU 52 HB2 0.07 -0.10 0.03 -0.04 1.64 1.60 1rjjA16 LEU 52 HB3 0.04 0.05 0.03 -0.04 1.64 1.72 1rjjA16 LEU 52 HG 0.12 -0.12 -0.04 -0.04 1.64 1.55 1rjjA16 LEU 52 HD13 0.12 -0.00 0.01 -0.04 0.93 1.02 1rjjA16 LEU 52 HD23 0.03 0.03 -0.18 -0.04 0.89 0.72 1rjjA16 ARG 53 H 0.06 0.92 -0.09 -0.55 8.46 8.79 1rjjA16 ARG 53 HA 0.15 0.13 0.43 -0.75 4.34 4.30 1rjjA16 ARG 53 HB2 -0.01 -0.13 0.02 -0.04 1.90 1.75 1rjjA16 ARG 53 HB3 0.01 0.06 -0.32 -0.04 1.80 1.51 1rjjA16 ARG 53 HG2 0.04 0.09 -0.20 -0.04 1.67 1.57 1rjjA16 ARG 53 HG3 -0.00 -0.05 -0.13 -0.04 1.67 1.44 1rjjA16 ARG 53 HD2 0.01 -0.11 -0.47 -0.04 3.22 2.61 1rjjA16 ARG 53 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.08 1rjjA16 GLN 54 H 0.08 0.24 -0.59 -0.55 8.47 7.65 1rjjA16 GLN 54 HA 0.06 0.08 0.24 -0.75 4.36 3.99 1rjjA16 GLN 54 HB2 0.04 0.06 -0.25 -0.04 2.15 1.96 1rjjA16 GLN 54 HB3 0.21 0.01 -0.12 -0.04 2.02 2.07 1rjjA16 GLN 54 HG2 0.05 -0.02 0.14 -0.04 2.40 2.53 1rjjA16 GLN 54 HG3 0.01 0.03 0.02 -0.04 2.39 2.41 1rjjA16 GLN 54 HE21 -0.11 0.05 -0.10 -0.04 6.97 6.77 1rjjA16 GLN 54 HE22 -0.16 -0.02 -0.07 -0.04 7.69 7.39 1rjjA16 GLY 55 H 0.08 -0.13 -1.46 -0.55 8.43 6.38 1rjjA16 GLY 55 HA2 -0.02 -0.04 0.23 -0.51 4.01 3.67 1rjjA16 GLY 55 HA3 0.01 -0.00 0.25 -0.51 4.01 3.76 1rjjA16 PHE 56 H 0.38 0.15 -0.98 -0.55 8.34 7.34 1rjjA16 PHE 56 HA -0.03 -0.04 0.41 -0.75 4.62 4.21 1rjjA16 PHE 56 HB2 -0.03 -0.03 -0.02 -0.04 3.15 3.03 1rjjA16 PHE 56 HB3 -0.03 0.05 0.01 -0.04 3.06 3.05 1rjjA16 PHE 56 HD2 -0.06 0.17 -0.23 -0.04 7.28 7.13 1rjjA16 PHE 56 HE2 -0.18 -0.04 -0.21 -0.04 7.38 6.91 1rjjA16 PHE 56 HZ -0.15 -0.06 -0.34 -0.04 7.32 6.73 1rjjA16 THR 57 H -0.01 0.08 0.32 -0.55 8.28 8.13 1rjjA16 THR 57 HA -0.10 0.02 0.49 -0.75 4.39 4.05 1rjjA16 THR 57 HB 0.28 -0.04 0.16 -0.04 4.32 4.68 1rjjA16 THR 57 HG23 -0.10 -0.12 0.30 -0.04 1.22 1.26 1rjjA16 HIS 58 H 0.13 0.34 0.11 -0.55 8.41 8.45 1rjjA16 HIS 58 HA -0.17 0.28 0.66 -0.75 4.63 4.65 1rjjA16 HIS 58 HB2 -0.11 0.09 0.02 -0.04 3.26 3.23 1rjjA16 HIS 58 HB3 -0.09 -0.10 -0.07 -0.04 3.20 2.89 1rjjA16 HIS 58 HD2 -1.59 -0.11 -0.29 -0.04 6.97 4.94 1rjjA16 HIS 58 HE1 0.03 -0.07 -0.08 -0.04 7.75 7.60 1rjjA16 ALA 59 H -1.00 0.42 0.40 -0.55 8.40 7.67 1rjjA16 ALA 59 HA -0.11 0.17 0.94 -0.75 4.34 4.59 1rjjA16 ALA 59 HB3 -0.16 0.02 0.00 -0.04 1.41 1.23 1rjjA16 PHE 60 H 0.11 0.52 0.37 -0.55 8.34 8.79 1rjjA16 PHE 60 HA 0.22 0.32 1.06 -0.75 4.62 5.45 1rjjA16 PHE 60 HB2 0.22 -0.05 0.13 -0.04 3.15 3.41 1rjjA16 PHE 60 HB3 0.21 0.03 0.01 -0.04 3.06 3.27 1rjjA16 PHE 60 HD2 0.25 0.07 -0.02 -0.04 7.28 7.54 1rjjA16 PHE 60 HE2 0.00 -0.02 -0.10 -0.04 7.38 7.23 1rjjA16 PHE 60 HZ -0.28 -0.03 -0.12 -0.04 7.32 6.85 1rjjA16 SER 61 H 0.38 0.38 0.18 -0.55 8.46 8.86 1rjjA16 SER 61 HA 0.21 0.15 0.92 -0.75 4.49 5.02 1rjjA16 SER 61 HB2 0.31 -0.07 0.16 -0.04 3.95 4.31 1rjjA16 SER 61 HB3 0.20 0.02 0.02 -0.04 3.93 4.13 1rjjA16 MET 62 H 0.26 0.62 0.42 -0.55 8.47 9.23 1rjjA16 MET 62 HA 0.07 0.33 1.14 -0.75 4.52 5.31 1rjjA16 MET 62 HB2 0.30 0.07 0.21 -0.04 2.15 2.69 1rjjA16 MET 62 HB3 -0.03 -0.05 0.02 -0.04 2.03 1.92 1rjjA16 MET 62 HG2 -0.00 0.03 -0.01 -0.04 2.63 2.60 1rjjA16 MET 62 HG3 0.20 -0.10 -0.22 -0.04 2.56 2.40 1rjjA16 MET 62 HE3 0.22 -0.00 -0.08 -0.04 2.10 2.19 1rjjA16 THR 63 H -0.00 0.67 0.42 -0.55 8.28 8.82 1rjjA16 THR 63 HA 0.23 0.24 1.18 -0.75 4.39 5.28 1rjjA16 THR 63 HB 0.39 -0.05 0.07 -0.04 4.32 4.69 1rjjA16 THR 63 HG23 0.27 0.02 -0.10 -0.04 1.22 1.37 1rjjA16 PHE 64 H 0.44 0.64 0.41 -0.55 8.34 9.28 1rjjA16 PHE 64 HA 0.11 0.18 1.17 -0.75 4.62 5.32 1rjjA16 PHE 64 HB2 0.25 -0.01 0.06 -0.04 3.15 3.41 1rjjA16 PHE 64 HB3 0.12 -0.04 0.19 -0.04 3.06 3.29 1rjjA16 PHE 64 HD2 0.25 0.02 -0.08 -0.04 7.28 7.43 1rjjA16 PHE 64 HE2 -0.18 0.03 -0.15 -0.04 7.38 7.04 1rjjA16 PHE 64 HZ -0.00 0.02 -0.12 -0.04 7.32 7.17 1rjjA16 GLU 65 H 0.23 0.50 0.43 -0.55 8.60 9.22 1rjjA16 GLU 65 HA 0.20 0.07 0.58 -0.75 4.29 4.39 1rjjA16 GLU 65 HB2 0.08 0.03 0.09 -0.04 2.09 2.25 1rjjA16 GLU 65 HB3 0.10 -0.07 0.16 -0.04 1.99 2.15 1rjjA16 GLU 65 HG2 0.14 -0.02 0.09 -0.04 2.34 2.50 1rjjA16 GLU 65 HG3 0.09 0.03 0.05 -0.04 2.34 2.47 1rjjA16 ASN 66 H 0.20 0.09 0.16 -0.55 8.53 8.44 1rjjA16 ASN 66 HA 0.13 0.30 0.45 -0.75 4.76 4.89 1rjjA16 ASN 66 HB2 0.08 0.24 -0.24 -0.04 2.88 2.91 1rjjA16 ASN 66 HB3 0.05 -0.17 -0.01 -0.04 2.79 2.62 1rjjA16 ASN 66 HD21 0.08 0.28 0.22 -0.04 7.03 7.58 1rjjA16 ASN 66 HD22 0.03 0.13 0.09 -0.04 7.74 7.95 1rjjA16 LYS 67 H -0.03 0.36 0.15 -0.55 8.42 8.34 1rjjA16 LYS 67 HA -0.15 0.06 0.42 -0.75 4.32 3.89 1rjjA16 LYS 67 HB2 -0.14 0.01 0.09 -0.04 1.87 1.78 1rjjA16 LYS 67 HB3 -0.19 0.12 0.14 -0.04 1.79 1.82 1rjjA16 LYS 67 HG2 -0.04 -0.08 0.10 -0.04 1.46 1.40 1rjjA16 LYS 67 HG3 -0.05 -0.01 -0.24 -0.04 1.46 1.12 1rjjA16 LYS 67 HD2 -0.09 0.15 0.05 -0.04 1.69 1.76 1rjjA16 LYS 67 HD3 -0.05 0.02 0.01 -0.04 1.68 1.62 1rjjA16 LYS 67 HE2 -0.07 -0.05 -0.05 -0.04 2.99 2.79 1rjjA16 LYS 67 HE3 -0.12 -0.01 0.00 -0.04 2.99 2.82 1rjjA16 ASP 68 H -0.00 0.10 -0.42 -0.55 8.40 7.53 1rjjA16 ASP 68 HA -0.02 0.08 0.37 -0.75 4.63 4.30 1rjjA16 ASP 68 HB2 0.00 0.04 0.07 -0.04 2.71 2.78 1rjjA16 ASP 68 HB3 0.02 -0.00 0.02 -0.04 2.70 2.70 1rjjA16 GLY 69 H 0.04 0.28 -0.20 -0.55 8.43 8.00 1rjjA16 GLY 69 HA2 0.05 0.10 0.48 -0.51 4.01 4.14 1rjjA16 GLY 69 HA3 0.18 0.05 0.33 -0.51 4.01 4.06 1rjjA16 TYR 70 H -0.15 0.19 -0.29 -0.55 8.29 7.50 1rjjA16 TYR 70 HA -0.59 0.02 0.41 -0.75 4.56 3.65 1rjjA16 TYR 70 HB2 -0.65 -0.04 0.08 -0.04 3.06 2.41 1rjjA16 TYR 70 HB3 -0.32 0.15 0.17 -0.04 2.98 2.94 1rjjA16 TYR 70 HD2 -0.52 0.01 -0.13 -0.04 7.15 6.47 1rjjA16 TYR 70 HE2 -0.18 0.01 -0.07 -0.04 6.85 6.58 1rjjA16 VAL 71 H -0.05 0.47 -0.07 -0.55 8.24 8.04 1rjjA16 VAL 71 HA -0.21 0.04 0.43 -0.75 4.13 3.64 1rjjA16 VAL 71 HB -0.09 0.00 0.04 -0.04 2.12 2.03 1rjjA16 VAL 71 HG13 -0.01 0.02 -0.01 -0.04 0.97 0.92 1rjjA16 VAL 71 HG23 -0.06 0.03 0.01 -0.04 0.95 0.89 1rjjA16 ALA 72 H -0.09 0.28 -0.43 -0.55 8.40 7.61 1rjjA16 ALA 72 HA -0.10 0.03 0.38 -0.75 4.34 3.89 1rjjA16 ALA 72 HB3 0.03 0.02 0.14 -0.04 1.41 1.57 1rjjA16 PHE 73 H 0.05 0.54 0.01 -0.55 8.34 8.39 1rjjA16 PHE 73 HA 0.06 0.03 0.42 -0.75 4.62 4.38 1rjjA16 PHE 73 HB2 -0.02 -0.00 0.06 -0.04 3.15 3.15 1rjjA16 PHE 73 HB3 -0.20 0.05 0.17 -0.04 3.06 3.04 1rjjA16 PHE 73 HD2 -0.13 -0.01 -0.00 -0.04 7.28 7.10 1rjjA16 PHE 73 HE2 -0.13 -0.03 -0.16 -0.04 7.38 7.02 1rjjA16 PHE 73 HZ 0.10 0.01 -0.10 -0.04 7.32 7.29 1rjjA16 THR 74 H -0.66 0.38 -0.00 -0.55 8.28 7.45 1rjjA16 THR 74 HA -1.15 -0.07 0.34 -0.75 4.39 2.76 1rjjA16 THR 74 HB -1.24 -0.02 0.12 -0.04 4.32 3.14 1rjjA16 THR 74 HG23 -0.51 -0.06 -0.06 -0.04 1.22 0.55 1rjjA16 SER 75 H -0.36 0.32 -0.65 -0.55 8.46 7.22 1rjjA16 SER 75 HA -0.23 -0.06 0.36 -0.75 4.49 3.81 1rjjA16 SER 75 HB2 -0.26 -0.15 0.13 -0.04 3.95 3.63 1rjjA16 SER 75 HB3 -0.23 -0.02 0.17 -0.04 3.93 3.81 1rjjA16 HIS 76 H -0.21 0.69 -0.47 -0.55 8.41 7.88 1rjjA16 HIS 76 HA -0.06 0.15 0.79 -0.75 4.63 4.76 1rjjA16 HIS 76 HB2 0.01 0.18 0.28 -0.04 3.26 3.69 1rjjA16 HIS 76 HB3 -0.01 -0.17 0.07 -0.04 3.20 3.04 1rjjA16 HIS 76 HD2 -0.03 -0.02 0.06 -0.04 6.97 6.93 1rjjA16 HIS 76 HE1 -0.02 -0.05 -0.00 -0.04 7.75 7.64 1rjjA16 PRO 77 HA -0.01 0.04 0.34 -0.51 4.44 4.30 1rjjA16 PRO 77 HB2 0.04 0.02 -0.00 -0.04 2.28 2.30 1rjjA16 PRO 77 HB3 0.02 0.00 0.15 -0.04 2.02 2.15 1rjjA16 PRO 77 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 1rjjA16 PRO 77 HG3 -0.00 0.06 0.13 -0.04 2.03 2.18 1rjjA16 PRO 77 HD2 0.12 0.07 0.25 -0.04 3.68 4.07 1rjjA16 PRO 77 HD3 -0.01 0.39 0.33 -0.04 3.65 4.32 1rjjA16 LEU 78 H 0.05 0.07 -1.36 -0.55 8.37 6.59 1rjjA16 LEU 78 HA 0.02 0.04 0.43 -0.75 4.35 4.08 1rjjA16 LEU 78 HB2 -0.06 -0.01 -0.01 -0.04 1.64 1.52 1rjjA16 LEU 78 HB3 0.06 0.09 -0.03 -0.04 1.64 1.72 1rjjA16 LEU 78 HG -1.32 -0.05 0.00 -0.04 1.64 0.23 1rjjA16 LEU 78 HD13 -0.10 0.00 -0.05 -0.04 0.93 0.74 1rjjA16 LEU 78 HD23 -0.37 0.01 -0.15 -0.04 0.89 0.34 1rjjA16 HIS 79 H -0.05 0.73 0.02 -0.55 8.41 8.56 1rjjA16 HIS 79 HA -0.03 0.07 0.47 -0.75 4.63 4.39 1rjjA16 HIS 79 HB2 -1.53 0.04 -0.02 -0.04 3.26 1.72 1rjjA16 HIS 79 HB3 -0.49 0.13 0.12 -0.04 3.20 2.91 1rjjA16 HIS 79 HD2 -0.26 0.04 -0.12 -0.04 6.97 6.59 1rjjA16 HIS 79 HE1 0.03 -0.00 -0.06 -0.04 7.75 7.67 1rjjA16 VAL 80 H -0.06 0.23 -0.12 -0.55 8.24 7.74 1rjjA16 VAL 80 HA -0.18 0.07 0.38 -0.75 4.13 3.64 1rjjA16 VAL 80 HB -0.05 0.07 0.08 -0.04 2.12 2.18 1rjjA16 VAL 80 HG13 -0.01 0.05 0.09 -0.04 0.97 1.06 1rjjA16 VAL 80 HG23 -0.03 0.00 -0.10 -0.04 0.95 0.79 1rjjA16 GLU 81 H 0.04 0.37 -0.08 -0.55 8.60 8.39 1rjjA16 GLU 81 HA 0.03 0.01 0.35 -0.75 4.29 3.93 1rjjA16 GLU 81 HB2 0.09 0.05 0.13 -0.04 2.09 2.31 1rjjA16 GLU 81 HB3 0.27 0.07 0.03 -0.04 1.99 2.33 1rjjA16 GLU 81 HG2 0.00 -0.02 -0.12 -0.04 2.34 2.16 1rjjA16 GLU 81 HG3 0.03 -0.02 0.05 -0.04 2.34 2.35 1rjjA16 PHE 82 H 0.30 0.24 -0.70 -0.55 8.34 7.63 1rjjA16 PHE 82 HA 0.00 0.00 0.45 -0.75 4.62 4.32 1rjjA16 PHE 82 HB2 -0.19 0.20 0.20 -0.04 3.15 3.32 1rjjA16 PHE 82 HB3 -0.50 -0.09 -0.04 -0.04 3.06 2.40 1rjjA16 PHE 82 HD2 0.09 -0.09 -0.06 -0.04 7.28 7.17 1rjjA16 PHE 82 HE2 0.04 -0.05 -0.09 -0.04 7.38 7.23 1rjjA16 PHE 82 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1rjjA16 SER 83 H -0.22 0.61 -0.11 -0.55 8.46 8.19 1rjjA16 SER 83 HA -0.30 -0.01 0.37 -0.75 4.49 3.79 1rjjA16 SER 83 HB2 -0.16 -0.06 0.02 -0.04 3.95 3.70 1rjjA16 SER 83 HB3 -0.59 0.08 0.11 -0.04 3.93 3.50 1rjjA16 ALA 84 H -0.04 0.53 -0.18 -0.55 8.40 8.15 1rjjA16 ALA 84 HA 0.02 0.03 0.38 -0.75 4.34 4.02 1rjjA16 ALA 84 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1rjjA16 ALA 85 H 0.03 0.37 -0.28 -0.55 8.40 7.97 1rjjA16 ALA 85 HA 0.04 -0.00 0.41 -0.75 4.34 4.03 1rjjA16 ALA 85 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1rjjA16 PHE 86 H 0.36 0.84 -0.11 -0.55 8.34 8.88 1rjjA16 PHE 86 HA 0.05 -0.06 0.20 -0.75 4.62 4.06 1rjjA16 PHE 86 HB2 0.06 0.16 0.14 -0.04 3.15 3.47 1rjjA16 PHE 86 HB3 0.10 -0.07 -0.07 -0.04 3.06 2.98 1rjjA16 PHE 86 HD2 0.10 -0.01 -0.02 -0.04 7.28 7.31 1rjjA16 PHE 86 HE2 0.16 -0.04 -0.07 -0.04 7.38 7.39 1rjjA16 PHE 86 HZ 0.05 -0.03 -0.09 -0.04 7.32 7.21 1rjjA16 THR 87 H 0.17 0.28 -1.01 -0.55 8.28 7.17 1rjjA16 THR 87 HA 0.11 0.04 0.54 -0.75 4.39 4.33 1rjjA16 THR 87 HB 0.07 0.04 0.21 -0.04 4.32 4.60 1rjjA16 THR 87 HG23 0.06 -0.02 -0.06 -0.04 1.22 1.16 1rjjA16 ALA 88 H 0.06 0.42 0.20 -0.55 8.40 8.54 1rjjA16 ALA 88 HA 0.04 -0.01 0.38 -0.75 4.34 3.98 1rjjA16 ALA 88 HB3 0.02 -0.01 0.12 -0.04 1.41 1.49 1rjjA16 VAL 89 H 0.06 0.57 -0.96 -0.55 8.24 7.35 1rjjA16 VAL 89 HA 0.02 0.04 0.79 -0.75 4.13 4.22 1rjjA16 VAL 89 HB -0.03 -0.19 0.07 -0.04 2.12 1.94 1rjjA16 VAL 89 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.76 1rjjA16 VAL 89 HG23 -0.03 0.03 -0.26 -0.04 0.95 0.64 1rjjA16 ILE 90 H 0.06 1.19 0.06 -0.55 8.25 9.01 1rjjA16 ILE 90 HA 0.10 0.01 1.02 -0.75 4.18 4.55 1rjjA16 ILE 90 HB 0.09 0.14 0.18 -0.04 1.89 2.26 1rjjA16 ILE 90 HG12 0.00 0.00 -0.34 -0.04 1.49 1.12 1rjjA16 ILE 90 HG13 0.04 -0.10 -0.01 -0.04 1.21 1.11 1rjjA16 ILE 90 HG23 0.09 -0.04 0.11 -0.04 0.93 1.06 1rjjA16 ILE 90 HD13 0.07 0.00 0.01 -0.04 0.88 0.91 1rjjA16 ASP 91 H 0.08 0.54 0.49 -0.55 8.40 8.96 1rjjA16 ASP 91 HA 0.05 0.18 0.83 -0.75 4.63 4.94 1rjjA16 ASP 91 HB2 0.04 -0.25 -0.20 -0.04 2.71 2.26 1rjjA16 ASP 91 HB3 0.01 0.06 -0.18 -0.04 2.70 2.54 1rjjA16 LYS 92 H 0.06 0.13 0.35 -0.55 8.42 8.40 1rjjA16 LYS 92 HA 0.05 0.18 0.74 -0.75 4.32 4.53 1rjjA16 LYS 92 HB2 0.04 0.04 0.06 -0.04 1.87 1.97 1rjjA16 LYS 92 HB3 0.02 0.03 -0.21 -0.04 1.79 1.59 1rjjA16 LYS 92 HG2 0.04 -0.28 0.22 -0.04 1.46 1.40 1rjjA16 LYS 92 HG3 0.06 0.10 -0.28 -0.04 1.46 1.30 1rjjA16 LYS 92 HD2 0.02 0.06 -0.07 -0.04 1.69 1.67 1rjjA16 LYS 92 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1rjjA16 LYS 92 HE2 0.06 -0.10 -0.20 -0.04 2.99 2.71 1rjjA16 LYS 92 HE3 0.04 0.05 -0.14 -0.04 2.99 2.90 1rjjA16 ILE 93 H 0.07 0.21 0.15 -0.55 8.25 8.13 1rjjA16 ILE 93 HA 0.12 0.23 1.07 -0.75 4.18 4.84 1rjjA16 ILE 93 HB 0.13 0.02 -0.13 -0.04 1.89 1.86 1rjjA16 ILE 93 HG12 0.20 -0.02 -0.09 -0.04 1.49 1.54 1rjjA16 ILE 93 HG13 0.18 0.00 -0.09 -0.04 1.21 1.26 1rjjA16 ILE 93 HG23 0.11 -0.01 0.01 -0.04 0.93 1.00 1rjjA16 ILE 93 HD13 0.22 0.02 -0.05 -0.04 0.88 1.03 1rjjA16 VAL 94 H 0.11 0.49 0.31 -0.55 8.24 8.60 1rjjA16 VAL 94 HA 0.07 0.17 0.95 -0.75 4.13 4.57 1rjjA16 VAL 94 HB 0.05 -0.06 0.15 -0.04 2.12 2.22 1rjjA16 VAL 94 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 1rjjA16 VAL 94 HG23 0.05 0.05 -0.20 -0.04 0.95 0.81 1rjjA16 LEU 95 H 0.08 0.23 0.19 -0.55 8.37 8.32 1rjjA16 LEU 95 HA 0.12 0.31 1.11 -0.75 4.35 5.13 1rjjA16 LEU 95 HB2 0.14 -0.05 0.00 -0.04 1.64 1.69 1rjjA16 LEU 95 HB3 0.19 0.12 0.09 -0.04 1.64 2.00 1rjjA16 LEU 95 HG 0.18 0.08 -0.62 -0.04 1.64 1.24 1rjjA16 LEU 95 HD13 0.13 0.01 -0.20 -0.04 0.93 0.83 1rjjA16 LEU 95 HD23 0.24 0.00 -0.12 -0.04 0.89 0.96 1rjjA16 LEU 96 H 0.09 0.39 0.24 -0.55 8.37 8.54 1rjjA16 LEU 96 HA 0.05 0.16 0.95 -0.75 4.35 4.76 1rjjA16 LEU 96 HB2 0.03 -0.03 0.10 -0.04 1.64 1.70 1rjjA16 LEU 96 HB3 0.02 0.03 -0.02 -0.04 1.64 1.63 1rjjA16 LEU 96 HG 0.02 0.07 -0.23 -0.04 1.64 1.46 1rjjA16 LEU 96 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.72 1rjjA16 LEU 96 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.75 1rjjA16 ASP 97 H 0.05 0.20 0.13 -0.55 8.40 8.23 1rjjA16 ASP 97 HA -0.05 0.48 1.11 -0.75 4.63 5.42 1rjjA16 ASP 97 HB2 -0.00 -0.04 0.00 -0.04 2.71 2.63 1rjjA16 ASP 97 HB3 0.04 -0.02 0.16 -0.04 2.70 2.84 1rjjA16 PHE 98 H -0.05 0.41 0.25 -0.55 8.34 8.41 1rjjA16 PHE 98 HA -0.24 0.20 0.84 -0.75 4.62 4.66 1rjjA16 PHE 98 HB2 -0.10 0.01 -0.19 -0.04 3.15 2.83 1rjjA16 PHE 98 HB3 -0.13 -0.06 -0.03 -0.04 3.06 2.80 1rjjA16 PHE 98 HD2 -0.11 -0.08 -0.23 -0.04 7.28 6.82 1rjjA16 PHE 98 HE2 -0.07 -0.05 0.04 -0.04 7.38 7.27 1rjjA16 PHE 98 HZ -0.06 -0.04 0.03 -0.04 7.32 7.21 1rjjA16 PRO 99 HA -1.34 0.01 0.49 -0.51 4.44 3.08 1rjjA16 PRO 99 HB2 -0.40 0.06 -0.06 -0.04 2.28 1.84 1rjjA16 PRO 99 HB3 -0.47 -0.03 0.07 -0.04 2.02 1.55 1rjjA16 PRO 99 HG2 -1.34 0.02 0.14 -0.04 2.03 0.81 1rjjA16 PRO 99 HG3 -0.56 0.07 0.11 -0.04 2.03 1.60 1rjjA16 PRO 99 HD2 -1.80 0.11 0.25 -0.04 3.68 2.19 1rjjA16 PRO 99 HD3 -0.78 0.14 0.15 -0.04 3.65 3.12 1rjjA16 VAL 100 H -0.14 0.66 0.11 -0.55 8.24 8.32 1rjjA16 VAL 100 HA 0.12 0.11 0.59 -0.75 4.13 4.19 1rjjA16 VAL 100 HB 0.10 -0.14 -0.17 -0.04 2.12 1.88 1rjjA16 VAL 100 HG13 0.07 -0.02 -0.23 -0.04 0.97 0.75 1rjjA16 VAL 100 HG23 0.09 -0.01 -0.23 -0.04 0.95 0.76 1rjjA16 ALA 101 H 0.10 0.23 0.04 -0.55 8.40 8.23 1rjjA16 ALA 101 HA 0.04 0.20 0.74 -0.75 4.34 4.57 1rjjA16 ALA 101 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 1rjjA16 ALA 102 H 0.05 0.21 -0.06 -0.55 8.40 8.05 1rjjA16 ALA 102 HA 0.02 0.02 0.33 -0.75 4.34 3.96 1rjjA16 ALA 102 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 1rjjA16 VAL 103 H 0.02 0.72 0.23 -0.55 8.24 8.66 1rjjA16 VAL 103 HA 0.01 0.08 0.66 -0.75 4.13 4.13 1rjjA16 VAL 103 HB 0.02 -0.01 0.02 -0.04 2.12 2.11 1rjjA16 VAL 103 HG13 0.03 0.00 -0.36 -0.04 0.97 0.60 1rjjA16 VAL 103 HG23 0.03 0.04 0.04 -0.04 0.95 1.02 1rjjA16 LYS 104 H 0.01 0.19 -0.05 -0.55 8.42 8.01 1rjjA16 LYS 104 HA 0.00 0.10 0.31 -0.75 4.32 3.98 1rjjA16 LYS 104 HB2 -0.01 -0.10 0.15 -0.04 1.87 1.88 1rjjA16 LYS 104 HB3 0.00 0.30 0.04 -0.04 1.79 2.09 1rjjA16 LYS 104 HG2 -0.00 -0.09 -0.28 -0.04 1.46 1.06 1rjjA16 LYS 104 HG3 -0.01 -0.07 -0.01 -0.04 1.46 1.33 1rjjA16 LYS 104 HD2 0.00 0.12 -0.10 -0.04 1.69 1.68 1rjjA16 LYS 104 HD3 -0.01 -0.00 -0.08 -0.04 1.68 1.55 1rjjA16 LYS 104 HE2 -0.01 0.05 0.00 -0.04 2.99 2.99 1rjjA16 LYS 104 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 1rjjA16 SER 105 H -0.01 0.19 0.04 -0.55 8.46 8.14 1rjjA16 SER 105 HA -0.01 0.05 0.39 -0.75 4.49 4.16 1rjjA16 SER 105 HB2 -0.01 0.05 0.31 -0.04 3.95 4.27 1rjjA16 SER 105 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 1rjjA16 SER 106 H -0.00 0.67 0.32 -0.55 8.46 8.91 1rjjA16 SER 106 HA -0.00 0.08 0.89 -0.75 4.49 4.71 1rjjA16 SER 106 HB2 -0.00 0.06 0.20 -0.04 3.95 4.17 1rjjA16 SER 106 HB3 -0.00 -0.01 0.18 -0.04 3.93 4.06 1rjjA16 VAL 107 H -0.00 0.14 -0.31 -0.55 8.24 7.52 1rjjA16 VAL 107 HA 0.00 0.25 0.84 -0.75 4.13 4.47 1rjjA16 VAL 107 HB 0.00 0.00 -0.17 -0.04 2.12 1.91 1rjjA16 VAL 107 HG13 -0.00 -0.00 -0.18 -0.04 0.97 0.75 1rjjA16 VAL 107 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 1rjjA16 VAL 108 H -0.00 -0.08 -0.06 -0.55 8.24 7.55 1rjjA16 VAL 108 HA -0.00 0.08 0.37 -0.75 4.13 3.83 1rjjA16 VAL 108 HB -0.00 0.23 -0.03 -0.04 2.12 2.28 1rjjA16 VAL 108 HG13 -0.01 -0.04 -0.10 -0.04 0.97 0.78 1rjjA16 VAL 108 HG23 -0.00 -0.00 0.11 -0.04 0.95 1.01 1rjjA16 ALA 109 H -0.00 0.05 0.03 -0.55 8.40 7.93 1rjjA16 ALA 109 HA -0.01 0.10 0.34 -0.75 4.34 4.02 1rjjA16 ALA 109 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 1rjjA16 THR 110 H -0.01 0.10 0.02 -0.55 8.28 7.85 1rjjA16 THR 110 HA -0.01 0.25 0.82 -0.75 4.39 4.70 1rjjA16 THR 110 HB -0.01 -0.03 0.14 -0.04 4.32 4.38 1rjjA16 THR 110 HG23 -0.01 0.04 -0.14 -0.04 1.22 1.06 1rjjA16 PRO 111 HA -0.00 0.13 0.32 -0.51 4.44 4.38 1rjjA16 PRO 111 HB2 -0.00 0.05 0.04 -0.04 2.28 2.32 1rjjA16 PRO 111 HB3 -0.00 0.00 0.00 -0.04 2.02 1.98 1rjjA16 PRO 111 HG2 -0.00 0.06 -0.02 -0.04 2.03 2.03 1rjjA16 PRO 111 HG3 -0.00 0.02 -0.05 -0.04 2.03 1.96 1rjjA16 PRO 111 HD2 -0.00 0.21 -0.10 -0.04 3.68 3.74 1rjjA16 PRO 111 HD3 -0.00 -0.03 -0.41 -0.04 3.65 3.16