============================================================================= 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. TRP 6 1.040 -3.180 5.545 5.027 -99.200 -91.000 TRP6 6 1.020 -3.597 3.231 5.194 -99.200 -91.000 TYR 16 0.840 -11.618 -1.518 -1.727 -99.200 -91.000 PHE 20 1.000 -3.815 -8.889 3.910 -99.200 -91.000 HIS 23 0.900 -7.468 -12.999 -1.945 -99.200 -91.000 HIS 30 0.900 3.992 -10.498 5.260 -99.200 -91.000 TRP 54 1.040 5.039 -4.001 -6.992 -99.200 -91.000 TRP6 54 1.020 3.861 -5.813 -6.043 -99.200 -91.000 PHE 70 1.000 -5.395 -6.067 -1.295 -99.200 -91.000 HIS 75 0.900 -7.720 5.988 -1.807 -99.200 -91.000 TYR 94 0.840 -2.962 10.180 -0.857 -99.200 -91.000 PHE 99 1.000 5.130 -1.289 5.626 -99.200 -91.000 HIS 106 0.900 22.608 6.411 10.560 -99.200 -91.000 HIS 107 0.900 28.207 5.653 2.443 -99.200 -91.000 HIS 108 0.900 21.061 6.163 -1.628 -99.200 -91.000 HIS 109 0.900 25.822 -0.064 -2.312 -99.200 -91.000 HIS 110 0.900 28.407 7.328 -2.799 -99.200 -91.000 HIS 111 0.900 26.961 4.108 -9.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kgrA4 PRO 1 HA -0.00 -0.03 0.16 -0.51 4.44 4.06 2kgrA4 PRO 1 HB2 -0.00 0.05 -0.18 -0.04 2.28 2.10 2kgrA4 PRO 1 HB3 -0.00 -0.03 0.02 -0.04 2.02 1.97 2kgrA4 PRO 1 HG2 -0.00 -0.02 -0.05 -0.04 2.03 1.92 2kgrA4 PRO 1 HG3 -0.00 -0.01 -0.02 -0.04 2.03 1.96 2kgrA4 PRO 1 HD2 -0.00 -0.02 0.02 -0.04 3.68 3.65 2kgrA4 PRO 1 HD3 -0.00 -0.01 0.02 -0.04 3.65 3.62 2kgrA4 PRO 2 HA -0.00 0.05 0.47 -0.51 4.44 4.44 2kgrA4 PRO 2 HB2 -0.00 0.01 0.13 -0.04 2.28 2.38 2kgrA4 PRO 2 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2kgrA4 PRO 2 HG2 -0.00 0.03 0.08 -0.04 2.03 2.10 2kgrA4 PRO 2 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 2kgrA4 PRO 2 HD2 -0.00 0.10 0.14 -0.04 3.68 3.88 2kgrA4 PRO 2 HD3 -0.00 0.10 0.14 -0.04 3.65 3.85 2kgrA4 VAL 3 H -0.01 0.20 0.23 -0.55 8.24 8.12 2kgrA4 VAL 3 HA 0.00 0.11 0.78 -0.75 4.13 4.26 2kgrA4 VAL 3 HB -0.00 0.06 0.03 -0.04 2.12 2.17 2kgrA4 VAL 3 HG13 -0.01 0.01 0.16 -0.04 0.97 1.09 2kgrA4 VAL 3 HG23 -0.00 -0.01 -0.09 -0.04 0.95 0.80 2kgrA4 ALA 4 H 0.01 0.26 -0.01 -0.55 8.40 8.11 2kgrA4 ALA 4 HA 0.00 0.11 0.58 -0.75 4.34 4.28 2kgrA4 ALA 4 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 2kgrA4 GLU 5 H 0.02 0.26 -0.02 -0.55 8.60 8.32 2kgrA4 GLU 5 HA 0.05 0.10 0.68 -0.75 4.29 4.37 2kgrA4 GLU 5 HB2 0.01 0.05 -0.09 -0.04 2.09 2.02 2kgrA4 GLU 5 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 2kgrA4 GLU 5 HG2 -0.00 0.01 -0.39 -0.04 2.34 1.92 2kgrA4 GLU 5 HG3 -0.00 0.02 -0.04 -0.04 2.34 2.28 2kgrA4 TRP 6 H 0.18 0.16 0.10 -0.55 7.97 7.86 2kgrA4 TRP 6 HA -0.10 0.37 0.96 -0.75 4.62 5.10 2kgrA4 TRP 6 HB2 -0.04 -0.02 -0.01 -0.04 3.23 3.12 2kgrA4 TRP 6 HB3 -0.07 -0.03 0.11 -0.04 3.23 3.20 2kgrA4 TRP 6 HD1 -0.09 0.20 0.03 -0.04 7.22 7.31 2kgrA4 TRP 6 HE1 0.01 0.48 -0.46 -0.04 10.20 10.19 2kgrA4 TRP 6 HE3 -0.02 -0.03 -0.02 -0.04 7.59 7.47 2kgrA4 TRP 6 HZ2 -0.00 0.06 -0.01 -0.04 7.44 7.45 2kgrA4 TRP 6 HZ3 0.00 -0.04 0.01 -0.04 7.13 7.06 2kgrA4 TRP 6 HH2 0.00 0.13 0.18 -0.04 7.19 7.46 2kgrA4 ALA 7 H 0.07 0.70 0.17 -0.55 8.40 8.79 2kgrA4 ALA 7 HA -0.29 0.02 0.15 -0.75 4.34 3.47 2kgrA4 ALA 7 HB3 -0.97 -0.01 -0.02 -0.04 1.41 0.38 2kgrA4 VAL 8 H -0.52 0.59 -0.65 -0.55 8.24 7.11 2kgrA4 VAL 8 HA -0.90 0.20 0.73 -0.75 4.13 3.41 2kgrA4 VAL 8 HB -1.07 0.08 -0.17 -0.04 2.12 0.92 2kgrA4 VAL 8 HG13 -1.50 -0.03 -0.14 -0.04 0.97 -0.74 2kgrA4 VAL 8 HG23 -0.54 0.01 -0.11 -0.04 0.95 0.26 2kgrA4 PRO 9 HA -0.10 0.06 0.41 -0.51 4.44 4.31 2kgrA4 PRO 9 HB2 -0.04 -0.19 0.11 -0.04 2.28 2.11 2kgrA4 PRO 9 HB3 -0.04 0.05 0.12 -0.04 2.02 2.11 2kgrA4 PRO 9 HG2 0.04 0.08 0.08 -0.04 2.03 2.19 2kgrA4 PRO 9 HG3 -0.03 0.10 0.07 -0.04 2.03 2.13 2kgrA4 PRO 9 HD2 -0.28 0.11 0.18 -0.04 3.68 3.64 2kgrA4 PRO 9 HD3 -0.27 0.27 0.09 -0.04 3.65 3.70 2kgrA4 GLN 10 H -0.05 0.20 0.24 -0.55 8.47 8.30 2kgrA4 GLN 10 HA -0.03 0.15 0.39 -0.75 4.36 4.12 2kgrA4 GLN 10 HB2 -0.02 -0.03 0.14 -0.04 2.15 2.20 2kgrA4 GLN 10 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 2kgrA4 GLN 10 HG2 0.01 0.07 0.11 -0.04 2.40 2.54 2kgrA4 GLN 10 HG3 -0.02 -0.02 0.18 -0.04 2.39 2.48 2kgrA4 GLN 10 HE21 0.00 0.02 0.04 -0.04 6.97 7.00 2kgrA4 GLN 10 HE22 -0.00 0.02 0.07 -0.04 7.69 7.73 2kgrA4 SER 11 H -0.03 0.09 -0.11 -0.55 8.46 7.86 2kgrA4 SER 11 HA -0.03 0.12 0.43 -0.75 4.49 4.26 2kgrA4 SER 11 HB2 -0.03 0.01 0.02 -0.04 3.95 3.91 2kgrA4 SER 11 HB3 -0.03 0.07 0.04 -0.04 3.93 3.97 2kgrA4 SER 12 H -0.05 0.06 -0.37 -0.55 8.46 7.56 2kgrA4 SER 12 HA -0.17 0.09 0.42 -0.75 4.49 4.08 2kgrA4 SER 12 HB2 0.00 0.13 0.06 -0.04 3.95 4.10 2kgrA4 SER 12 HB3 0.20 0.05 0.01 -0.04 3.93 4.15 2kgrA4 ARG 13 H -0.07 0.73 -0.11 -0.55 8.46 8.46 2kgrA4 ARG 13 HA 0.03 0.03 0.29 -0.75 4.34 3.93 2kgrA4 ARG 13 HB2 -0.05 -0.05 0.01 -0.04 1.90 1.77 2kgrA4 ARG 13 HB3 -0.21 0.12 -0.06 -0.04 1.80 1.60 2kgrA4 ARG 13 HG2 -0.03 0.05 0.20 -0.04 1.67 1.84 2kgrA4 ARG 13 HG3 0.03 -0.01 -0.19 -0.04 1.67 1.47 2kgrA4 ARG 13 HD2 0.08 -0.04 0.01 -0.04 3.22 3.22 2kgrA4 ARG 13 HD3 0.17 -0.04 -0.04 -0.04 3.22 3.27 2kgrA4 LEU 14 H -0.02 0.39 -0.40 -0.55 8.37 7.80 2kgrA4 LEU 14 HA 0.04 0.04 0.45 -0.75 4.35 4.13 2kgrA4 LEU 14 HB2 -0.02 0.14 0.14 -0.04 1.64 1.86 2kgrA4 LEU 14 HB3 -0.00 -0.03 0.01 -0.04 1.64 1.57 2kgrA4 LEU 14 HG 0.01 0.17 0.08 -0.04 1.64 1.86 2kgrA4 LEU 14 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.85 2kgrA4 LEU 14 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 2kgrA4 LYS 15 H -0.10 0.33 -0.27 -0.55 8.42 7.82 2kgrA4 LYS 15 HA -0.08 0.06 0.40 -0.75 4.32 3.95 2kgrA4 LYS 15 HB2 -0.20 0.12 0.16 -0.04 1.87 1.91 2kgrA4 LYS 15 HB3 -0.59 0.06 0.14 -0.04 1.79 1.36 2kgrA4 LYS 15 HG2 -0.26 -0.01 -0.11 -0.04 1.46 1.05 2kgrA4 LYS 15 HG3 -0.13 -0.02 0.03 -0.04 1.46 1.30 2kgrA4 LYS 15 HD2 -0.18 -0.01 -0.02 -0.04 1.69 1.44 2kgrA4 LYS 15 HD3 -0.38 0.01 -0.04 -0.04 1.68 1.23 2kgrA4 LYS 15 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.85 2kgrA4 LYS 15 HE3 -0.06 0.00 -0.03 -0.04 2.99 2.86 2kgrA4 TYR 16 H -0.10 0.67 -0.06 -0.55 8.29 8.25 2kgrA4 TYR 16 HA 0.18 0.16 0.46 -0.75 4.56 4.60 2kgrA4 TYR 16 HB2 0.14 0.06 -0.03 -0.04 3.06 3.19 2kgrA4 TYR 16 HB3 0.32 -0.02 -0.02 -0.04 2.98 3.22 2kgrA4 TYR 16 HD2 0.09 0.02 -0.12 -0.04 7.15 7.10 2kgrA4 TYR 16 HE2 0.05 -0.01 -0.06 -0.04 6.85 6.79 2kgrA4 ARG 17 H 0.14 0.33 -0.52 -0.55 8.46 7.85 2kgrA4 ARG 17 HA 0.18 0.04 0.75 -0.75 4.34 4.56 2kgrA4 ARG 17 HB2 0.12 0.31 0.20 -0.04 1.90 2.49 2kgrA4 ARG 17 HB3 0.09 0.10 0.09 -0.04 1.80 2.04 2kgrA4 ARG 17 HG2 0.12 -0.07 0.06 -0.04 1.67 1.74 2kgrA4 ARG 17 HG3 0.06 -0.05 0.09 -0.04 1.67 1.74 2kgrA4 ARG 17 HD2 0.06 -0.06 -0.00 -0.04 3.22 3.18 2kgrA4 ARG 17 HD3 0.09 0.04 -0.02 -0.04 3.22 3.29 2kgrA4 GLN 18 H 0.09 0.37 -0.45 -0.55 8.47 7.93 2kgrA4 GLN 18 HA 0.06 0.05 0.51 -0.75 4.36 4.23 2kgrA4 GLN 18 HB2 0.03 0.23 0.23 -0.04 2.15 2.59 2kgrA4 GLN 18 HB3 0.04 0.01 -0.01 -0.04 2.02 2.01 2kgrA4 GLN 18 HG2 0.02 -0.06 0.11 -0.04 2.40 2.42 2kgrA4 GLN 18 HG3 0.02 0.02 0.06 -0.04 2.39 2.46 2kgrA4 GLN 18 HE21 -0.00 0.06 -0.02 -0.04 6.97 6.96 2kgrA4 GLN 18 HE22 -0.01 -0.04 -0.00 -0.04 7.69 7.60 2kgrA4 LEU 19 H 0.14 0.15 -0.94 -0.55 8.37 7.17 2kgrA4 LEU 19 HA 0.08 0.04 0.26 -0.75 4.35 3.98 2kgrA4 LEU 19 HB2 0.12 0.03 -0.37 -0.04 1.64 1.39 2kgrA4 LEU 19 HB3 0.26 0.03 0.04 -0.04 1.64 1.94 2kgrA4 LEU 19 HG 0.28 -0.01 0.06 -0.04 1.64 1.92 2kgrA4 LEU 19 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 2kgrA4 LEU 19 HD23 0.19 0.00 -0.01 -0.04 0.89 1.03 2kgrA4 PHE 20 H -0.35 0.54 0.15 -0.55 8.34 8.13 2kgrA4 PHE 20 HA -0.76 0.02 0.07 -0.75 4.62 3.20 2kgrA4 PHE 20 HB2 -0.53 0.06 0.20 -0.04 3.15 2.84 2kgrA4 PHE 20 HB3 -0.14 0.20 0.25 -0.04 3.06 3.32 2kgrA4 PHE 20 HD2 -0.21 0.12 -0.03 -0.04 7.28 7.12 2kgrA4 PHE 20 HE2 0.00 -0.01 -0.13 -0.04 7.38 7.20 2kgrA4 PHE 20 HZ -0.02 -0.33 -0.40 -0.04 7.32 6.53 2kgrA4 ASN 21 H 0.14 0.53 -0.37 -0.55 8.53 8.29 2kgrA4 ASN 21 HA -0.01 -0.08 0.06 -0.75 4.76 3.97 2kgrA4 ASN 21 HB2 0.15 0.20 0.23 -0.04 2.88 3.42 2kgrA4 ASN 21 HB3 0.04 0.04 0.21 -0.04 2.79 3.04 2kgrA4 ASN 21 HD21 0.14 -0.04 0.04 -0.04 7.03 7.13 2kgrA4 ASN 21 HD22 0.06 -0.00 0.01 -0.04 7.74 7.76 2kgrA4 SER 22 H -0.04 0.64 0.01 -0.55 8.46 8.52 2kgrA4 SER 22 HA -0.09 0.04 0.40 -0.75 4.49 4.08 2kgrA4 SER 22 HB2 -0.14 -0.02 0.08 -0.04 3.95 3.83 2kgrA4 SER 22 HB3 -0.15 -0.05 0.09 -0.04 3.93 3.78 2kgrA4 HIS 23 H -0.14 0.68 -0.19 -0.55 8.41 8.21 2kgrA4 HIS 23 HA -0.13 0.10 0.53 -0.75 4.63 4.37 2kgrA4 HIS 23 HB2 -0.39 0.11 0.02 -0.04 3.26 2.96 2kgrA4 HIS 23 HB3 -0.19 -0.12 -0.04 -0.04 3.20 2.81 2kgrA4 HIS 23 HD2 -0.12 0.01 -0.12 -0.04 6.97 6.70 2kgrA4 HIS 23 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 2kgrA4 ASP 24 H -0.42 0.25 -0.33 -0.55 8.40 7.35 2kgrA4 ASP 24 HA -0.20 -0.09 0.60 -0.75 4.63 4.19 2kgrA4 ASP 24 HB2 -0.87 -0.08 -0.05 -0.04 2.71 1.66 2kgrA4 ASP 24 HB3 -0.29 0.19 0.09 -0.04 2.70 2.64 2kgrA4 LYS 25 H -0.08 0.05 0.23 -0.55 8.42 8.07 2kgrA4 LYS 25 HA -0.05 0.29 0.84 -0.75 4.32 4.64 2kgrA4 LYS 25 HB2 -0.04 -0.10 0.11 -0.04 1.87 1.80 2kgrA4 LYS 25 HB3 -0.04 0.01 0.01 -0.04 1.79 1.73 2kgrA4 LYS 25 HG2 -0.07 0.09 -0.17 -0.04 1.46 1.27 2kgrA4 LYS 25 HG3 -0.08 0.15 -0.31 -0.04 1.46 1.18 2kgrA4 LYS 25 HD2 -0.04 -0.07 0.02 -0.04 1.69 1.56 2kgrA4 LYS 25 HD3 -0.05 -0.04 -0.01 -0.04 1.68 1.54 2kgrA4 LYS 25 HE2 -0.10 0.05 0.06 -0.04 2.99 2.96 2kgrA4 LYS 25 HE3 -0.06 -0.08 0.02 -0.04 2.99 2.82 2kgrA4 THR 26 H -0.04 0.02 0.15 -0.55 8.28 7.87 2kgrA4 THR 26 HA -0.02 0.25 0.74 -0.75 4.39 4.61 2kgrA4 THR 26 HB -0.01 0.03 0.21 -0.04 4.32 4.51 2kgrA4 THR 26 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 2kgrA4 MET 27 H -0.04 0.01 -0.11 -0.55 8.47 7.78 2kgrA4 MET 27 HA -0.03 0.24 0.67 -0.75 4.52 4.64 2kgrA4 MET 27 HB2 -0.07 -0.21 0.23 -0.04 2.15 2.06 2kgrA4 MET 27 HB3 -0.11 0.13 0.14 -0.04 2.03 2.16 2kgrA4 MET 27 HG2 -0.01 0.09 0.03 -0.04 2.63 2.69 2kgrA4 MET 27 HG3 -0.04 -0.14 0.07 -0.04 2.56 2.41 2kgrA4 MET 27 HE3 0.01 0.03 0.04 -0.04 2.10 2.14 2kgrA4 SER 28 H -0.07 -0.13 0.12 -0.55 8.46 7.83 2kgrA4 SER 28 HA -0.04 0.15 0.41 -0.75 4.49 4.26 2kgrA4 SER 28 HB2 -0.10 0.33 -0.00 -0.04 3.95 4.14 2kgrA4 SER 28 HB3 -0.70 -0.11 -0.22 -0.04 3.93 2.86 2kgrA4 GLY 29 H -0.02 -0.16 0.22 -0.55 8.43 7.92 2kgrA4 GLY 29 HA2 0.38 0.07 0.36 -0.51 4.01 4.30 2kgrA4 GLY 29 HA3 0.10 0.29 0.85 -0.51 4.01 4.74 2kgrA4 HIS 30 H -0.02 -0.02 0.17 -0.55 8.41 7.99 2kgrA4 HIS 30 HA 0.22 0.09 0.61 -0.75 4.63 4.80 2kgrA4 HIS 30 HB2 0.11 0.06 -0.32 -0.04 3.26 3.08 2kgrA4 HIS 30 HB3 0.09 0.01 -0.06 -0.04 3.20 3.19 2kgrA4 HIS 30 HD2 0.09 0.05 -0.34 -0.04 6.97 6.73 2kgrA4 HIS 30 HE1 0.07 0.06 -0.12 -0.04 7.75 7.72 2kgrA4 LEU 31 H 0.40 0.87 0.26 -0.55 8.37 9.35 2kgrA4 LEU 31 HA 0.16 0.08 0.76 -0.75 4.35 4.60 2kgrA4 LEU 31 HB2 0.30 0.05 0.15 -0.04 1.64 2.10 2kgrA4 LEU 31 HB3 0.17 -0.03 -0.00 -0.04 1.64 1.73 2kgrA4 LEU 31 HG 0.37 -0.04 -0.09 -0.04 1.64 1.84 2kgrA4 LEU 31 HD13 0.05 0.03 -0.11 -0.04 0.93 0.86 2kgrA4 LEU 31 HD23 -0.14 0.00 -0.16 -0.04 0.89 0.55 2kgrA4 THR 32 H 0.14 0.12 0.18 -0.55 8.28 8.17 2kgrA4 THR 32 HA 0.18 0.16 0.53 -0.75 4.39 4.52 2kgrA4 THR 32 HB 0.11 -0.12 0.06 -0.04 4.32 4.32 2kgrA4 THR 32 HG23 0.11 0.01 0.12 -0.04 1.22 1.42 2kgrA4 GLY 33 H 0.18 0.21 0.24 -0.55 8.43 8.51 2kgrA4 GLY 33 HA2 0.53 0.06 0.36 -0.51 4.01 4.46 2kgrA4 GLY 33 HA3 0.15 0.11 0.42 -0.51 4.01 4.18 2kgrA4 PRO 34 HA -0.02 0.10 0.37 -0.51 4.44 4.38 2kgrA4 PRO 34 HB2 0.03 0.07 -0.06 -0.04 2.28 2.27 2kgrA4 PRO 34 HB3 -0.00 0.08 0.08 -0.04 2.02 2.13 2kgrA4 PRO 34 HG2 0.05 -0.05 0.02 -0.04 2.03 2.01 2kgrA4 PRO 34 HG3 0.03 0.11 0.05 -0.04 2.03 2.18 2kgrA4 PRO 34 HD2 0.09 -0.02 0.08 -0.04 3.68 3.78 2kgrA4 PRO 34 HD3 0.03 0.19 0.13 -0.04 3.65 3.96 2kgrA4 GLN 35 H 0.09 0.06 -0.39 -0.55 8.47 7.69 2kgrA4 GLN 35 HA 0.06 0.08 0.35 -0.75 4.36 4.09 2kgrA4 GLN 35 HB2 0.12 0.03 0.14 -0.04 2.15 2.41 2kgrA4 GLN 35 HB3 0.06 0.04 -0.00 -0.04 2.02 2.08 2kgrA4 GLN 35 HG2 0.07 -0.02 0.05 -0.04 2.40 2.45 2kgrA4 GLN 35 HG3 0.06 -0.05 0.09 -0.04 2.39 2.45 2kgrA4 GLN 35 HE21 0.05 -0.06 -0.07 -0.04 6.97 6.84 2kgrA4 GLN 35 HE22 0.05 0.06 -0.01 -0.04 7.69 7.75 2kgrA4 ALA 36 H 0.22 0.73 -0.13 -0.55 8.40 8.67 2kgrA4 ALA 36 HA 0.28 0.02 0.38 -0.75 4.34 4.26 2kgrA4 ALA 36 HB3 0.43 0.02 0.02 -0.04 1.41 1.84 2kgrA4 ARG 37 H 0.16 0.55 -0.19 -0.55 8.46 8.43 2kgrA4 ARG 37 HA 0.08 -0.00 0.31 -0.75 4.34 3.98 2kgrA4 ARG 37 HB2 -0.07 0.08 0.11 -0.04 1.90 1.97 2kgrA4 ARG 37 HB3 -0.11 -0.03 -0.00 -0.04 1.80 1.61 2kgrA4 ARG 37 HG2 -0.48 -0.04 -0.03 -0.04 1.67 1.09 2kgrA4 ARG 37 HG3 -0.47 0.19 0.02 -0.04 1.67 1.37 2kgrA4 ARG 37 HD2 -0.35 -0.01 -0.05 -0.04 3.22 2.77 2kgrA4 ARG 37 HD3 -0.82 -0.02 -0.07 -0.04 3.22 2.27 2kgrA4 THR 38 H 0.06 0.43 -0.42 -0.55 8.28 7.80 2kgrA4 THR 38 HA 0.02 0.01 0.36 -0.75 4.39 4.02 2kgrA4 THR 38 HB 0.03 0.17 0.20 -0.04 4.32 4.68 2kgrA4 THR 38 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.12 2kgrA4 ILE 39 H 0.06 0.35 -0.08 -0.55 8.25 8.02 2kgrA4 ILE 39 HA 0.05 0.07 0.43 -0.75 4.18 3.98 2kgrA4 ILE 39 HB 0.17 0.05 0.15 -0.04 1.89 2.23 2kgrA4 ILE 39 HG12 -0.12 0.04 0.01 -0.04 1.49 1.39 2kgrA4 ILE 39 HG13 -0.01 -0.01 0.01 -0.04 1.21 1.16 2kgrA4 ILE 39 HG23 0.19 0.01 -0.08 -0.04 0.93 1.01 2kgrA4 ILE 39 HD13 -0.28 -0.04 0.04 -0.04 0.88 0.56 2kgrA4 LEU 40 H 0.05 0.45 -0.16 -0.55 8.37 8.17 2kgrA4 LEU 40 HA -0.04 0.03 0.28 -0.75 4.35 3.87 2kgrA4 LEU 40 HB2 0.07 0.04 0.12 -0.04 1.64 1.83 2kgrA4 LEU 40 HB3 0.04 -0.04 -0.03 -0.04 1.64 1.56 2kgrA4 LEU 40 HG 0.07 0.26 0.01 -0.04 1.64 1.95 2kgrA4 LEU 40 HD13 0.33 -0.03 -0.15 -0.04 0.93 1.04 2kgrA4 LEU 40 HD23 -0.13 -0.02 -0.07 -0.04 0.89 0.63 2kgrA4 MET 41 H 0.01 0.61 -0.24 -0.55 8.47 8.30 2kgrA4 MET 41 HA -0.01 0.01 0.42 -0.75 4.52 4.19 2kgrA4 MET 41 HB2 -0.00 0.16 0.10 -0.04 2.15 2.37 2kgrA4 MET 41 HB3 -0.01 -0.06 0.08 -0.04 2.03 2.00 2kgrA4 MET 41 HG2 -0.03 -0.08 0.01 -0.04 2.63 2.48 2kgrA4 MET 41 HG3 -0.02 0.24 0.08 -0.04 2.56 2.82 2kgrA4 MET 41 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.02 2kgrA4 GLN 42 H 0.01 0.37 -0.53 -0.55 8.47 7.78 2kgrA4 GLN 42 HA 0.01 0.03 0.41 -0.75 4.36 4.06 2kgrA4 GLN 42 HB2 0.04 0.22 0.13 -0.04 2.15 2.50 2kgrA4 GLN 42 HB3 0.03 -0.07 0.14 -0.04 2.02 2.09 2kgrA4 GLN 42 HG2 0.03 0.35 0.15 -0.04 2.40 2.90 2kgrA4 GLN 42 HG3 0.05 -0.09 0.04 -0.04 2.39 2.35 2kgrA4 GLN 42 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 2kgrA4 GLN 42 HE22 0.03 -0.05 -0.01 -0.04 7.69 7.62 2kgrA4 SER 43 H -0.01 0.30 -0.64 -0.55 8.46 7.56 2kgrA4 SER 43 HA -0.01 0.11 0.55 -0.75 4.49 4.39 2kgrA4 SER 43 HB2 -0.03 -0.03 0.08 -0.04 3.95 3.93 2kgrA4 SER 43 HB3 -0.04 0.02 0.09 -0.04 3.93 3.96 2kgrA4 SER 44 H -0.01 0.37 -0.26 -0.55 8.46 8.01 2kgrA4 SER 44 HA -0.01 0.04 0.28 -0.75 4.49 4.05 2kgrA4 SER 44 HB2 -0.00 0.24 0.10 -0.04 3.95 4.25 2kgrA4 SER 44 HB3 -0.00 -0.09 0.16 -0.04 3.93 3.95 2kgrA4 LEU 45 H -0.02 -0.03 -0.48 -0.55 8.37 7.30 2kgrA4 LEU 45 HA -0.02 0.16 0.50 -0.75 4.35 4.24 2kgrA4 LEU 45 HB2 -0.02 -0.06 -0.05 -0.04 1.64 1.47 2kgrA4 LEU 45 HB3 -0.02 -0.01 0.05 -0.04 1.64 1.61 2kgrA4 LEU 45 HG -0.03 0.02 -0.14 -0.04 1.64 1.45 2kgrA4 LEU 45 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.83 2kgrA4 LEU 45 HD23 -0.03 0.02 -0.10 -0.04 0.89 0.75 2kgrA4 PRO 46 HA -0.01 0.13 0.49 -0.51 4.44 4.53 2kgrA4 PRO 46 HB2 -0.01 -0.17 0.05 -0.04 2.28 2.11 2kgrA4 PRO 46 HB3 -0.01 0.13 0.14 -0.04 2.02 2.24 2kgrA4 PRO 46 HG2 -0.02 -0.12 0.13 -0.04 2.03 1.98 2kgrA4 PRO 46 HG3 -0.01 0.14 0.10 -0.04 2.03 2.21 2kgrA4 PRO 46 HD2 -0.02 0.11 0.21 -0.04 3.68 3.95 2kgrA4 PRO 46 HD3 -0.01 0.24 0.20 -0.04 3.65 4.04 2kgrA4 GLN 47 H -0.02 0.22 0.19 -0.55 8.47 8.31 2kgrA4 GLN 47 HA -0.02 0.12 0.30 -0.75 4.36 4.00 2kgrA4 GLN 47 HB2 -0.03 0.09 0.13 -0.04 2.15 2.31 2kgrA4 GLN 47 HB3 -0.02 -0.00 0.09 -0.04 2.02 2.04 2kgrA4 GLN 47 HG2 -0.04 -0.01 -0.09 -0.04 2.40 2.22 2kgrA4 GLN 47 HG3 -0.05 0.00 0.06 -0.04 2.39 2.36 2kgrA4 GLN 47 HE21 -0.06 -0.01 -0.03 -0.04 6.97 6.83 2kgrA4 GLN 47 HE22 -0.05 0.02 -0.02 -0.04 7.69 7.60 2kgrA4 ALA 48 H -0.01 0.07 -0.25 -0.55 8.40 7.66 2kgrA4 ALA 48 HA -0.01 0.10 0.43 -0.75 4.34 4.10 2kgrA4 ALA 48 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 2kgrA4 GLN 49 H -0.01 0.17 -0.25 -0.55 8.47 7.83 2kgrA4 GLN 49 HA -0.01 0.12 0.50 -0.75 4.36 4.22 2kgrA4 GLN 49 HB2 -0.02 0.12 0.08 -0.04 2.15 2.29 2kgrA4 GLN 49 HB3 -0.02 0.04 0.02 -0.04 2.02 2.01 2kgrA4 GLN 49 HG2 -0.02 0.01 0.01 -0.04 2.40 2.37 2kgrA4 GLN 49 HG3 -0.02 -0.10 0.04 -0.04 2.39 2.27 2kgrA4 GLN 49 HE21 -0.02 -0.06 0.02 -0.04 6.97 6.87 2kgrA4 GLN 49 HE22 -0.02 0.10 0.00 -0.04 7.69 7.73 2kgrA4 LEU 50 H -0.01 0.49 -0.16 -0.55 8.37 8.15 2kgrA4 LEU 50 HA 0.02 0.05 0.32 -0.75 4.35 3.99 2kgrA4 LEU 50 HB2 -0.01 -0.00 0.10 -0.04 1.64 1.68 2kgrA4 LEU 50 HB3 0.00 -0.03 -0.08 -0.04 1.64 1.49 2kgrA4 LEU 50 HG -0.01 0.19 -0.36 -0.04 1.64 1.42 2kgrA4 LEU 50 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2kgrA4 LEU 50 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.70 2kgrA4 ALA 51 H 0.01 0.76 -0.13 -0.55 8.40 8.49 2kgrA4 ALA 51 HA 0.06 -0.01 0.43 -0.75 4.34 4.06 2kgrA4 ALA 51 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 2kgrA4 SER 52 H 0.03 0.35 -0.35 -0.55 8.46 7.94 2kgrA4 SER 52 HA 0.04 0.03 0.42 -0.75 4.49 4.22 2kgrA4 SER 52 HB2 0.00 0.10 0.21 -0.04 3.95 4.22 2kgrA4 SER 52 HB3 -0.00 0.05 -0.01 -0.04 3.93 3.93 2kgrA4 ILE 53 H 0.03 0.76 -0.09 -0.55 8.25 8.40 2kgrA4 ILE 53 HA -0.01 0.06 0.35 -0.75 4.18 3.82 2kgrA4 ILE 53 HB 0.04 0.08 0.13 -0.04 1.89 2.10 2kgrA4 ILE 53 HG12 -0.04 -0.03 -0.04 -0.04 1.49 1.33 2kgrA4 ILE 53 HG13 -0.02 0.23 0.02 -0.04 1.21 1.41 2kgrA4 ILE 53 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.74 2kgrA4 ILE 53 HD13 -0.04 -0.02 -0.18 -0.04 0.88 0.59 2kgrA4 TRP 54 H 0.22 0.65 -0.17 -0.55 7.97 8.12 2kgrA4 TRP 54 HA -0.04 -0.05 0.38 -0.75 4.62 4.16 2kgrA4 TRP 54 HB2 -0.03 0.03 0.08 -0.04 3.23 3.26 2kgrA4 TRP 54 HB3 -0.02 0.13 0.16 -0.04 3.23 3.46 2kgrA4 TRP 54 HD1 -0.01 0.10 -0.23 -0.04 7.22 7.03 2kgrA4 TRP 54 HE1 -0.00 -0.05 -0.05 -0.04 10.20 10.05 2kgrA4 TRP 54 HE3 -0.02 0.06 -0.10 -0.04 7.59 7.48 2kgrA4 TRP 54 HZ2 0.01 -0.11 -0.11 -0.04 7.44 7.19 2kgrA4 TRP 54 HZ3 0.02 -0.07 -0.16 -0.04 7.13 6.88 2kgrA4 TRP 54 HH2 0.03 0.01 -0.14 -0.04 7.19 7.05 2kgrA4 ASN 55 H 0.22 0.68 -0.12 -0.55 8.53 8.76 2kgrA4 ASN 55 HA 0.11 -0.06 0.36 -0.75 4.76 4.42 2kgrA4 ASN 55 HB2 0.14 -0.04 0.12 -0.04 2.88 3.06 2kgrA4 ASN 55 HB3 0.06 0.15 0.13 -0.04 2.79 3.09 2kgrA4 ASN 55 HD21 0.10 -0.07 0.03 -0.04 7.03 7.06 2kgrA4 ASN 55 HD22 0.05 -0.02 0.02 -0.04 7.74 7.75 2kgrA4 LEU 56 H 0.00 0.47 -0.35 -0.55 8.37 7.96 2kgrA4 LEU 56 HA -0.03 0.04 0.49 -0.75 4.35 4.10 2kgrA4 LEU 56 HB2 -0.03 0.06 0.09 -0.04 1.64 1.72 2kgrA4 LEU 56 HB3 -0.04 -0.09 -0.06 -0.04 1.64 1.41 2kgrA4 LEU 56 HG -0.01 0.19 -0.03 -0.04 1.64 1.75 2kgrA4 LEU 56 HD13 -0.05 0.04 -0.18 -0.04 0.93 0.70 2kgrA4 LEU 56 HD23 -0.03 0.00 -0.25 -0.04 0.89 0.58 2kgrA4 SER 57 H -0.14 0.37 -0.27 -0.55 8.46 7.88 2kgrA4 SER 57 HA -0.12 0.08 0.45 -0.75 4.49 4.15 2kgrA4 SER 57 HB2 -0.14 0.06 0.04 -0.04 3.95 3.88 2kgrA4 SER 57 HB3 -0.33 -0.02 0.10 -0.04 3.93 3.64 2kgrA4 ASP 58 H -0.39 0.74 0.01 -0.55 8.40 8.21 2kgrA4 ASP 58 HA -0.42 -0.06 0.67 -0.75 4.63 4.07 2kgrA4 ASP 58 HB2 -0.92 0.03 0.12 -0.04 2.71 1.90 2kgrA4 ASP 58 HB3 -0.28 0.18 0.21 -0.04 2.70 2.77 2kgrA4 ILE 59 H -0.34 0.20 0.35 -0.55 8.25 7.91 2kgrA4 ILE 59 HA -0.07 0.26 0.53 -0.75 4.18 4.14 2kgrA4 ILE 59 HB -0.27 -0.15 0.13 -0.04 1.89 1.57 2kgrA4 ILE 59 HG12 -0.26 0.19 0.13 -0.04 1.49 1.52 2kgrA4 ILE 59 HG13 -0.12 -0.05 0.07 -0.04 1.21 1.07 2kgrA4 ILE 59 HG23 0.07 0.04 0.04 -0.04 0.93 1.04 2kgrA4 ILE 59 HD13 -0.05 0.03 -0.10 -0.04 0.88 0.72 2kgrA4 ASP 60 H -0.16 -0.03 0.07 -0.55 8.40 7.73 2kgrA4 ASP 60 HA 0.12 0.17 0.41 -0.75 4.63 4.58 2kgrA4 ASP 60 HB2 0.30 -0.00 0.09 -0.04 2.71 3.06 2kgrA4 ASP 60 HB3 0.01 -0.14 0.04 -0.04 2.70 2.57 2kgrA4 GLN 61 H -0.06 -0.07 -0.45 -0.55 8.47 7.35 2kgrA4 GLN 61 HA 0.01 0.02 0.24 -0.75 4.36 3.87 2kgrA4 GLN 61 HB2 0.03 0.24 0.06 -0.04 2.15 2.44 2kgrA4 GLN 61 HB3 0.04 -0.06 0.19 -0.04 2.02 2.14 2kgrA4 GLN 61 HG2 0.01 0.05 0.00 -0.04 2.40 2.42 2kgrA4 GLN 61 HG3 0.01 0.16 -0.28 -0.04 2.39 2.24 2kgrA4 GLN 61 HE21 0.02 0.11 0.01 -0.04 6.97 7.06 2kgrA4 GLN 61 HE22 0.03 -0.06 0.01 -0.04 7.69 7.63 2kgrA4 ASP 62 H 0.01 -0.17 0.04 -0.55 8.40 7.73 2kgrA4 ASP 62 HA 0.06 0.30 0.80 -0.75 4.63 5.03 2kgrA4 ASP 62 HB2 0.03 0.14 -0.29 -0.04 2.71 2.55 2kgrA4 ASP 62 HB3 0.02 -0.11 -0.11 -0.04 2.70 2.46 2kgrA4 GLY 63 H 0.09 -0.10 0.13 -0.55 8.43 8.00 2kgrA4 GLY 63 HA2 0.66 0.06 0.30 -0.51 4.01 4.52 2kgrA4 GLY 63 HA3 0.31 0.20 0.75 -0.51 4.01 4.76 2kgrA4 LYS 64 H -0.02 0.02 0.08 -0.55 8.42 7.95 2kgrA4 LYS 64 HA 0.17 0.20 0.62 -0.75 4.32 4.55 2kgrA4 LYS 64 HB2 -0.02 -0.07 -0.12 -0.04 1.87 1.62 2kgrA4 LYS 64 HB3 0.08 0.08 -0.11 -0.04 1.79 1.80 2kgrA4 LYS 64 HG2 0.14 0.06 -0.15 -0.04 1.46 1.46 2kgrA4 LYS 64 HG3 0.07 0.01 -0.46 -0.04 1.46 1.03 2kgrA4 LYS 64 HD2 -0.05 -0.01 -0.16 -0.04 1.69 1.43 2kgrA4 LYS 64 HD3 0.15 -0.02 -0.17 -0.04 1.68 1.59 2kgrA4 LYS 64 HE2 0.10 0.00 -0.07 -0.04 2.99 2.98 2kgrA4 LYS 64 HE3 0.09 -0.01 -0.06 -0.04 2.99 2.97 2kgrA4 LEU 65 H 0.10 0.63 0.13 -0.55 8.37 8.68 2kgrA4 LEU 65 HA -0.19 0.14 1.01 -0.75 4.35 4.56 2kgrA4 LEU 65 HB2 0.11 -0.02 0.13 -0.04 1.64 1.82 2kgrA4 LEU 65 HB3 0.01 0.03 -0.05 -0.04 1.64 1.59 2kgrA4 LEU 65 HG -0.67 -0.05 -0.30 -0.04 1.64 0.59 2kgrA4 LEU 65 HD13 -0.18 0.02 -0.11 -0.04 0.93 0.62 2kgrA4 LEU 65 HD23 -0.60 0.07 -0.18 -0.04 0.89 0.15 2kgrA4 THR 66 H -0.12 0.18 0.16 -0.55 8.28 7.94 2kgrA4 THR 66 HA 0.14 0.11 0.80 -0.75 4.39 4.68 2kgrA4 THR 66 HB 0.08 0.05 0.30 -0.04 4.32 4.71 2kgrA4 THR 66 HG23 0.25 0.04 0.01 -0.04 1.22 1.47 2kgrA4 ALA 67 H -0.31 0.64 0.35 -0.55 8.40 8.53 2kgrA4 ALA 67 HA -1.13 0.07 0.50 -0.75 4.34 3.03 2kgrA4 ALA 67 HB3 -0.58 0.03 0.16 -0.04 1.41 0.98 2kgrA4 GLU 68 H -0.04 0.10 -0.06 -0.55 8.60 8.05 2kgrA4 GLU 68 HA 0.29 0.15 0.48 -0.75 4.29 4.45 2kgrA4 GLU 68 HB2 0.07 -0.06 0.13 -0.04 2.09 2.20 2kgrA4 GLU 68 HB3 -0.09 0.07 0.05 -0.04 1.99 1.98 2kgrA4 GLU 68 HG2 -0.08 0.11 0.06 -0.04 2.34 2.39 2kgrA4 GLU 68 HG3 -0.05 0.04 0.07 -0.04 2.34 2.36 2kgrA4 GLU 69 H -0.04 -0.03 -0.27 -0.55 8.60 7.71 2kgrA4 GLU 69 HA 0.01 0.20 0.43 -0.75 4.29 4.18 2kgrA4 GLU 69 HB2 -0.18 -0.18 0.19 -0.04 2.09 1.89 2kgrA4 GLU 69 HB3 -0.24 0.16 0.11 -0.04 1.99 1.98 2kgrA4 GLU 69 HG2 -0.49 0.25 0.19 -0.04 2.34 2.26 2kgrA4 GLU 69 HG3 -0.55 -0.10 0.11 -0.04 2.34 1.76 2kgrA4 PHE 70 H 0.12 0.59 -0.20 -0.55 8.34 8.30 2kgrA4 PHE 70 HA -0.00 0.02 0.42 -0.75 4.62 4.31 2kgrA4 PHE 70 HB2 0.10 0.04 0.06 -0.04 3.15 3.31 2kgrA4 PHE 70 HB3 0.04 0.08 0.13 -0.04 3.06 3.27 2kgrA4 PHE 70 HD2 0.15 0.01 -0.15 -0.04 7.28 7.25 2kgrA4 PHE 70 HE2 0.08 0.02 -0.00 -0.04 7.38 7.44 2kgrA4 PHE 70 HZ 0.05 0.11 0.16 -0.04 7.32 7.59 2kgrA4 ILE 71 H 0.26 0.37 -0.31 -0.55 8.25 8.02 2kgrA4 ILE 71 HA 0.19 0.01 0.34 -0.75 4.18 3.96 2kgrA4 ILE 71 HB 0.23 0.19 0.13 -0.04 1.89 2.39 2kgrA4 ILE 71 HG12 0.22 -0.05 -0.08 -0.04 1.49 1.53 2kgrA4 ILE 71 HG13 0.22 0.28 0.14 -0.04 1.21 1.80 2kgrA4 ILE 71 HG23 -0.24 -0.02 -0.14 -0.04 0.93 0.49 2kgrA4 ILE 71 HD13 0.22 -0.05 0.02 -0.04 0.88 1.03 2kgrA4 LEU 72 H 0.16 0.34 -0.23 -0.55 8.37 8.10 2kgrA4 LEU 72 HA -0.01 0.04 0.40 -0.75 4.35 4.03 2kgrA4 LEU 72 HB2 0.41 0.04 0.14 -0.04 1.64 2.19 2kgrA4 LEU 72 HB3 0.10 0.08 0.24 -0.04 1.64 2.03 2kgrA4 LEU 72 HG 0.06 -0.05 -0.26 -0.04 1.64 1.35 2kgrA4 LEU 72 HD13 0.26 0.03 0.04 -0.04 0.93 1.22 2kgrA4 LEU 72 HD23 0.11 0.03 0.04 -0.04 0.89 1.03 2kgrA4 ALA 73 H -0.06 0.67 -0.06 -0.55 8.40 8.40 2kgrA4 ALA 73 HA -0.10 0.06 0.39 -0.75 4.34 3.94 2kgrA4 ALA 73 HB3 -0.23 0.01 0.09 -0.04 1.41 1.25 2kgrA4 MET 74 H -0.29 0.74 -0.07 -0.55 8.47 8.30 2kgrA4 MET 74 HA -0.32 -0.00 0.35 -0.75 4.52 3.79 2kgrA4 MET 74 HB2 -0.30 0.09 0.10 -0.04 2.15 2.00 2kgrA4 MET 74 HB3 -0.85 -0.05 0.02 -0.04 2.03 1.11 2kgrA4 MET 74 HG2 -0.98 0.07 0.07 -0.04 2.63 1.75 2kgrA4 MET 74 HG3 -0.20 -0.00 -0.01 -0.04 2.56 2.31 2kgrA4 MET 74 HE3 -0.30 0.00 -0.01 -0.04 2.10 1.75 2kgrA4 HIS 75 H -0.05 0.47 -0.45 -0.55 8.41 7.84 2kgrA4 HIS 75 HA -0.11 -0.02 0.54 -0.75 4.63 4.29 2kgrA4 HIS 75 HB2 -0.14 0.01 0.11 -0.04 3.26 3.20 2kgrA4 HIS 75 HB3 -0.09 0.21 0.16 -0.04 3.20 3.43 2kgrA4 HIS 75 HD2 0.14 0.03 -0.04 -0.04 6.97 7.06 2kgrA4 HIS 75 HE1 -0.02 -0.07 0.05 -0.04 7.75 7.67 2kgrA4 LEU 76 H -0.07 0.51 -0.17 -0.55 8.37 8.09 2kgrA4 LEU 76 HA -0.17 0.04 0.54 -0.75 4.35 4.00 2kgrA4 LEU 76 HB2 -0.09 0.15 0.20 -0.04 1.64 1.86 2kgrA4 LEU 76 HB3 -0.08 -0.07 0.04 -0.04 1.64 1.49 2kgrA4 LEU 76 HG -0.02 0.30 0.07 -0.04 1.64 1.95 2kgrA4 LEU 76 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 2kgrA4 LEU 76 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.72 2kgrA4 ILE 77 H -0.15 0.54 -0.06 -0.55 8.25 8.04 2kgrA4 ILE 77 HA -0.09 0.01 0.50 -0.75 4.18 3.85 2kgrA4 ILE 77 HB -0.19 0.09 0.18 -0.04 1.89 1.92 2kgrA4 ILE 77 HG12 -0.11 0.02 0.02 -0.04 1.49 1.37 2kgrA4 ILE 77 HG13 -0.08 -0.04 0.03 -0.04 1.21 1.08 2kgrA4 ILE 77 HG23 -0.10 0.00 -0.14 -0.04 0.93 0.65 2kgrA4 ILE 77 HD13 -0.12 -0.03 -0.11 -0.04 0.88 0.57 2kgrA4 ASP 78 H -0.17 0.56 -0.24 -0.55 8.40 8.00 2kgrA4 ASP 78 HA -0.06 0.01 0.38 -0.75 4.63 4.21 2kgrA4 ASP 78 HB2 -0.06 0.03 0.14 -0.04 2.71 2.78 2kgrA4 ASP 78 HB3 -0.16 0.21 0.21 -0.04 2.70 2.92 2kgrA4 VAL 79 H -0.22 0.49 -0.23 -0.55 8.24 7.73 2kgrA4 VAL 79 HA -0.12 0.01 0.48 -0.75 4.13 3.75 2kgrA4 VAL 79 HB -0.16 0.14 0.18 -0.04 2.12 2.24 2kgrA4 VAL 79 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.71 2kgrA4 VAL 79 HG23 -0.33 0.09 0.08 -0.04 0.95 0.74 2kgrA4 ALA 80 H -0.10 0.60 -0.12 -0.55 8.40 8.24 2kgrA4 ALA 80 HA -0.05 0.14 0.51 -0.75 4.34 4.18 2kgrA4 ALA 80 HB3 -0.05 0.01 0.13 -0.04 1.41 1.45 2kgrA4 MET 81 H -0.06 0.58 -0.27 -0.55 8.47 8.17 2kgrA4 MET 81 HA -0.02 0.02 0.44 -0.75 4.52 4.20 2kgrA4 MET 81 HB2 -0.03 0.16 0.18 -0.04 2.15 2.42 2kgrA4 MET 81 HB3 -0.01 -0.08 0.07 -0.04 2.03 1.96 2kgrA4 MET 81 HG2 -0.05 0.20 -0.01 -0.04 2.63 2.73 2kgrA4 MET 81 HG3 -0.02 -0.10 -0.05 -0.04 2.56 2.35 2kgrA4 MET 81 HE3 -0.02 0.00 0.03 -0.04 2.10 2.08 2kgrA4 SER 82 H -0.04 0.33 -0.65 -0.55 8.46 7.55 2kgrA4 SER 82 HA -0.01 0.08 0.69 -0.75 4.49 4.50 2kgrA4 SER 82 HB2 -0.02 -0.00 0.10 -0.04 3.95 3.98 2kgrA4 SER 82 HB3 -0.03 0.17 0.14 -0.04 3.93 4.16 2kgrA4 GLY 83 H -0.03 0.39 -0.33 -0.55 8.43 7.91 2kgrA4 GLY 83 HA2 -0.02 0.04 0.30 -0.51 4.01 3.82 2kgrA4 GLY 83 HA3 -0.02 0.07 0.69 -0.51 4.01 4.25 2kgrA4 GLN 84 H -0.03 0.23 0.06 -0.55 8.47 8.18 2kgrA4 GLN 84 HA -0.02 0.15 0.67 -0.75 4.36 4.40 2kgrA4 GLN 84 HB2 -0.05 0.03 -0.06 -0.04 2.15 2.03 2kgrA4 GLN 84 HB3 -0.04 0.05 -0.03 -0.04 2.02 1.96 2kgrA4 GLN 84 HG2 -0.03 -0.01 -0.18 -0.04 2.40 2.14 2kgrA4 GLN 84 HG3 -0.03 -0.05 -0.02 -0.04 2.39 2.24 2kgrA4 GLN 84 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.88 2kgrA4 GLN 84 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.58 2kgrA4 PRO 85 HA -0.03 0.01 0.56 -0.51 4.44 4.47 2kgrA4 PRO 85 HB2 -0.02 0.03 -0.04 -0.04 2.28 2.20 2kgrA4 PRO 85 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 2kgrA4 PRO 85 HG2 -0.02 -0.00 0.07 -0.04 2.03 2.04 2kgrA4 PRO 85 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 2kgrA4 PRO 85 HD2 -0.02 0.07 0.20 -0.04 3.68 3.88 2kgrA4 PRO 85 HD3 -0.02 0.22 0.28 -0.04 3.65 4.09 2kgrA4 LEU 86 H -0.04 0.05 0.14 -0.55 8.37 7.98 2kgrA4 LEU 86 HA -0.07 0.15 0.49 -0.75 4.35 4.17 2kgrA4 LEU 86 HB2 -0.04 -0.08 0.05 -0.04 1.64 1.54 2kgrA4 LEU 86 HB3 -0.05 0.10 -0.00 -0.04 1.64 1.64 2kgrA4 LEU 86 HG -0.05 -0.00 0.04 -0.04 1.64 1.59 2kgrA4 LEU 86 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.80 2kgrA4 LEU 86 HD23 -0.08 0.03 -0.08 -0.04 0.89 0.72 2kgrA4 PRO 87 HA -0.04 0.07 0.44 -0.51 4.44 4.40 2kgrA4 PRO 87 HB2 -0.06 0.20 0.09 -0.04 2.28 2.46 2kgrA4 PRO 87 HB3 -0.07 -0.03 0.12 -0.04 2.02 2.00 2kgrA4 PRO 87 HG2 -0.11 0.04 -0.04 -0.04 2.03 1.88 2kgrA4 PRO 87 HG3 -0.16 -0.00 0.09 -0.04 2.03 1.91 2kgrA4 PRO 87 HD2 -0.10 0.05 0.16 -0.04 3.68 3.75 2kgrA4 PRO 87 HD3 -0.10 0.18 0.20 -0.04 3.65 3.89 2kgrA4 PRO 88 HA -0.02 0.09 0.47 -0.51 4.44 4.48 2kgrA4 PRO 88 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 2kgrA4 PRO 88 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2kgrA4 PRO 88 HG2 -0.02 0.01 0.07 -0.04 2.03 2.06 2kgrA4 PRO 88 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 2kgrA4 PRO 88 HD2 -0.03 0.10 0.24 -0.04 3.68 3.95 2kgrA4 PRO 88 HD3 -0.02 0.16 0.19 -0.04 3.65 3.94 2kgrA4 VAL 89 H -0.03 0.13 -0.08 -0.55 8.24 7.72 2kgrA4 VAL 89 HA -0.02 0.22 0.79 -0.75 4.13 4.36 2kgrA4 VAL 89 HB -0.02 -0.04 -0.07 -0.04 2.12 1.95 2kgrA4 VAL 89 HG13 -0.01 0.05 0.01 -0.04 0.97 0.98 2kgrA4 VAL 89 HG23 -0.01 -0.00 -0.18 -0.04 0.95 0.72 2kgrA4 LEU 90 H -0.02 0.17 0.09 -0.55 8.37 8.07 2kgrA4 LEU 90 HA -0.10 0.19 0.79 -0.75 4.35 4.48 2kgrA4 LEU 90 HB2 -0.04 0.01 -0.02 -0.04 1.64 1.56 2kgrA4 LEU 90 HB3 0.00 -0.00 0.04 -0.04 1.64 1.64 2kgrA4 LEU 90 HG 0.05 0.11 -0.09 -0.04 1.64 1.67 2kgrA4 LEU 90 HD13 -0.17 -0.01 -0.01 -0.04 0.93 0.70 2kgrA4 LEU 90 HD23 0.09 0.03 -0.14 -0.04 0.89 0.82 2kgrA4 PRO 91 HA 0.06 0.15 0.54 -0.51 4.44 4.67 2kgrA4 PRO 91 HB2 0.34 -0.15 0.00 -0.04 2.28 2.43 2kgrA4 PRO 91 HB3 0.11 0.05 0.12 -0.04 2.02 2.26 2kgrA4 PRO 91 HG2 -0.07 0.04 0.07 -0.04 2.03 2.03 2kgrA4 PRO 91 HG3 -0.03 0.08 0.06 -0.04 2.03 2.10 2kgrA4 PRO 91 HD2 -0.31 0.07 0.19 -0.04 3.68 3.59 2kgrA4 PRO 91 HD3 -0.19 0.26 0.28 -0.04 3.65 3.97 2kgrA4 PRO 92 HA 0.08 0.15 0.38 -0.51 4.44 4.53 2kgrA4 PRO 92 HB2 0.05 0.01 0.02 -0.04 2.28 2.32 2kgrA4 PRO 92 HB3 0.03 0.08 0.12 -0.04 2.02 2.22 2kgrA4 PRO 92 HG2 0.04 0.03 0.10 -0.04 2.03 2.15 2kgrA4 PRO 92 HG3 0.03 0.10 0.11 -0.04 2.03 2.23 2kgrA4 PRO 92 HD2 0.08 0.06 0.21 -0.04 3.68 3.99 2kgrA4 PRO 92 HD3 0.05 0.19 0.26 -0.04 3.65 4.12 2kgrA4 GLU 93 H 0.16 0.10 -0.27 -0.55 8.60 8.05 2kgrA4 GLU 93 HA 0.07 0.14 0.39 -0.75 4.29 4.14 2kgrA4 GLU 93 HB2 0.05 0.02 -0.03 -0.04 2.09 2.10 2kgrA4 GLU 93 HB3 -0.06 -0.00 0.06 -0.04 1.99 1.94 2kgrA4 GLU 93 HG2 0.03 0.01 0.00 -0.04 2.34 2.35 2kgrA4 GLU 93 HG3 0.04 0.02 0.01 -0.04 2.34 2.38 2kgrA4 TYR 94 H 0.37 0.37 -0.59 -0.55 8.29 7.88 2kgrA4 TYR 94 HA 0.30 0.02 0.67 -0.75 4.56 4.80 2kgrA4 TYR 94 HB2 0.11 0.18 0.02 -0.04 3.06 3.32 2kgrA4 TYR 94 HB3 0.14 -0.01 0.07 -0.04 2.98 3.14 2kgrA4 TYR 94 HD2 0.09 -0.04 -0.06 -0.04 7.15 7.11 2kgrA4 TYR 94 HE2 0.11 -0.01 -0.00 -0.04 6.85 6.92 2kgrA4 ILE 95 H 0.20 0.32 -0.33 -0.55 8.25 7.89 2kgrA4 ILE 95 HA 0.14 0.11 0.43 -0.75 4.18 4.11 2kgrA4 ILE 95 HB 0.02 0.07 0.13 -0.04 1.89 2.07 2kgrA4 ILE 95 HG12 0.07 0.04 -0.08 -0.04 1.49 1.48 2kgrA4 ILE 95 HG13 0.11 -0.02 0.01 -0.04 1.21 1.28 2kgrA4 ILE 95 HG23 0.01 0.02 -0.24 -0.04 0.93 0.68 2kgrA4 ILE 95 HD13 0.04 -0.00 -0.01 -0.04 0.88 0.86 2kgrA4 PRO 96 HA -1.54 0.08 0.33 -0.51 4.44 2.80 2kgrA4 PRO 96 HB2 -0.13 -0.01 -0.03 -0.04 2.28 2.07 2kgrA4 PRO 96 HB3 -0.10 0.07 -0.03 -0.04 2.02 1.92 2kgrA4 PRO 96 HG2 -0.07 -0.05 0.04 -0.04 2.03 1.91 2kgrA4 PRO 96 HG3 -0.09 -0.01 0.03 -0.04 2.03 1.92 2kgrA4 PRO 96 HD2 0.02 0.10 0.19 -0.04 3.68 3.96 2kgrA4 PRO 96 HD3 0.20 0.29 0.25 -0.04 3.65 4.35 2kgrA4 PRO 97 HA -0.24 0.10 0.40 -0.51 4.44 4.19 2kgrA4 PRO 97 HB2 -0.19 -0.01 0.02 -0.04 2.28 2.06 2kgrA4 PRO 97 HB3 -0.19 0.05 0.12 -0.04 2.02 1.96 2kgrA4 PRO 97 HG2 -0.32 0.02 0.08 -0.04 2.03 1.77 2kgrA4 PRO 97 HG3 -0.42 0.10 0.08 -0.04 2.03 1.75 2kgrA4 PRO 97 HD2 -0.76 0.01 0.20 -0.04 3.68 3.09 2kgrA4 PRO 97 HD3 -1.74 0.21 0.19 -0.04 3.65 2.27 2kgrA4 SER 98 H -0.14 0.19 0.13 -0.55 8.46 8.10 2kgrA4 SER 98 HA -0.18 0.06 0.39 -0.75 4.49 4.02 2kgrA4 SER 98 HB2 -0.36 0.22 0.14 -0.04 3.95 3.91 2kgrA4 SER 98 HB3 -0.37 0.01 0.06 -0.04 3.93 3.59 2kgrA4 PHE 99 H -0.00 0.61 -0.94 -0.55 8.34 7.46 2kgrA4 PHE 99 HA -0.07 0.13 0.53 -0.75 4.62 4.46 2kgrA4 PHE 99 HB2 -0.11 0.17 -0.03 -0.04 3.15 3.14 2kgrA4 PHE 99 HB3 -0.07 -0.02 0.10 -0.04 3.06 3.03 2kgrA4 PHE 99 HD2 -0.09 0.15 -0.05 -0.04 7.28 7.25 2kgrA4 PHE 99 HE2 -0.07 -0.06 0.02 -0.04 7.38 7.23 2kgrA4 PHE 99 HZ -0.07 -0.05 0.01 -0.04 7.32 7.17 2kgrA4 ARG 100 H -0.06 -0.06 -0.65 -0.55 8.46 7.13 2kgrA4 ARG 100 HA -0.01 0.15 0.31 -0.75 4.34 4.04 2kgrA4 ARG 100 HB2 -0.07 -0.14 -0.03 -0.04 1.90 1.61 2kgrA4 ARG 100 HB3 -0.05 0.01 0.06 -0.04 1.80 1.78 2kgrA4 ARG 100 HG2 -0.07 0.07 -0.05 -0.04 1.67 1.59 2kgrA4 ARG 100 HG3 -0.11 0.26 -0.30 -0.04 1.67 1.47 2kgrA4 ARG 100 HD2 -0.16 0.11 -0.10 -0.04 3.22 3.03 2kgrA4 ARG 100 HD3 -0.15 -0.26 -0.04 -0.04 3.22 2.73 2kgrA4 ARG 101 H -0.03 0.12 -0.88 -0.55 8.46 7.12 2kgrA4 ARG 101 HA -0.01 0.13 0.50 -0.75 4.34 4.20 2kgrA4 ARG 101 HB2 -0.03 0.04 -0.21 -0.04 1.90 1.66 2kgrA4 ARG 101 HB3 -0.04 -0.02 0.09 -0.04 1.80 1.79 2kgrA4 ARG 101 HG2 -0.03 -0.04 -0.00 -0.04 1.67 1.57 2kgrA4 ARG 101 HG3 -0.02 -0.01 -0.09 -0.04 1.67 1.51 2kgrA4 ARG 101 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 2kgrA4 ARG 101 HD3 -0.02 0.03 0.04 -0.04 3.22 3.23 2kgrA4 VAL 102 H 0.01 0.24 -0.09 -0.55 8.24 7.84 2kgrA4 VAL 102 HA 0.01 0.15 0.90 -0.75 4.13 4.43 2kgrA4 VAL 102 HB 0.05 0.02 0.08 -0.04 2.12 2.23 2kgrA4 VAL 102 HG13 0.11 0.00 -0.13 -0.04 0.97 0.92 2kgrA4 VAL 102 HG23 0.04 0.04 0.12 -0.04 0.95 1.11 2kgrA4 ARG 103 H 0.01 0.36 -0.06 -0.55 8.46 8.21 2kgrA4 ARG 103 HA 0.03 0.04 0.52 -0.75 4.34 4.18 2kgrA4 ARG 103 HB2 0.00 0.08 -0.21 -0.04 1.90 1.74 2kgrA4 ARG 103 HB3 0.00 -0.02 -0.06 -0.04 1.80 1.69 2kgrA4 ARG 103 HG2 -0.01 -0.04 -0.09 -0.04 1.67 1.49 2kgrA4 ARG 103 HG3 0.05 0.08 -0.30 -0.04 1.67 1.46 2kgrA4 ARG 103 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.19 2kgrA4 ARG 103 HD3 0.03 0.04 -0.02 -0.04 3.22 3.23 2kgrA4 LEU 104 H 0.06 0.09 0.07 -0.55 8.37 8.05 2kgrA4 LEU 104 HA 0.06 0.23 0.95 -0.75 4.35 4.84 2kgrA4 LEU 104 HB2 0.03 0.02 -0.00 -0.04 1.64 1.65 2kgrA4 LEU 104 HB3 0.05 -0.12 0.17 -0.04 1.64 1.70 2kgrA4 LEU 104 HG 0.02 -0.00 -0.00 -0.04 1.64 1.61 2kgrA4 LEU 104 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.75 2kgrA4 LEU 104 HD23 0.02 0.02 0.04 -0.04 0.89 0.92 2kgrA4 GLU 105 H 0.09 0.03 0.13 -0.55 8.60 8.31 2kgrA4 GLU 105 HA 0.08 0.08 0.46 -0.75 4.29 4.16 2kgrA4 GLU 105 HB2 0.10 -0.02 0.12 -0.04 2.09 2.26 2kgrA4 GLU 105 HB3 0.15 0.09 -0.15 -0.04 1.99 2.04 2kgrA4 GLU 105 HG2 0.06 0.01 0.04 -0.04 2.34 2.41 2kgrA4 GLU 105 HG3 0.11 0.08 0.06 -0.04 2.34 2.55 2kgrA4 HIS 106 H 0.15 0.08 0.17 -0.55 8.41 8.27 2kgrA4 HIS 106 HA 0.05 0.23 0.75 -0.75 4.63 4.91 2kgrA4 HIS 106 HB2 0.07 -0.05 0.08 -0.04 3.26 3.33 2kgrA4 HIS 106 HB3 0.05 0.01 0.05 -0.04 3.20 3.28 2kgrA4 HIS 106 HD2 0.03 0.12 -0.43 -0.04 6.97 6.64 2kgrA4 HIS 106 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.70 2kgrA4 HIS 107 H 0.24 -0.03 0.02 -0.55 8.41 8.09 2kgrA4 HIS 107 HA 0.12 0.19 0.84 -0.75 4.63 5.03 2kgrA4 HIS 107 HB2 0.07 0.01 0.03 -0.04 3.26 3.33 2kgrA4 HIS 107 HB3 0.07 -0.05 0.15 -0.04 3.20 3.32 2kgrA4 HIS 107 HD2 0.04 -0.08 -0.19 -0.04 6.97 6.71 2kgrA4 HIS 107 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 2kgrA4 HIS 108 H -0.01 0.21 0.04 -0.55 8.41 8.11 2kgrA4 HIS 108 HA 0.01 0.01 0.40 -0.75 4.63 4.30 2kgrA4 HIS 108 HB2 -0.05 0.04 0.03 -0.04 3.26 3.23 2kgrA4 HIS 108 HB3 -0.16 -0.01 0.05 -0.04 3.20 3.04 2kgrA4 HIS 108 HD2 0.01 -0.04 0.02 -0.04 6.97 6.92 2kgrA4 HIS 108 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.65 2kgrA4 HIS 109 H -0.17 0.10 0.15 -0.55 8.41 7.95 2kgrA4 HIS 109 HA 0.00 0.00 0.39 -0.75 4.63 4.27 2kgrA4 HIS 109 HB2 -0.12 0.03 0.15 -0.04 3.26 3.28 2kgrA4 HIS 109 HB3 -0.16 0.02 -0.05 -0.04 3.20 2.97 2kgrA4 HIS 109 HD2 0.05 0.03 0.03 -0.04 6.97 7.04 2kgrA4 HIS 109 HE1 0.04 0.10 0.01 -0.04 7.75 7.85 2kgrA4 HIS 110 H -0.07 0.06 0.17 -0.55 8.41 8.02 2kgrA4 HIS 110 HA -0.18 0.18 0.54 -0.75 4.63 4.42 2kgrA4 HIS 110 HB2 -0.14 -0.08 0.16 -0.04 3.26 3.16 2kgrA4 HIS 110 HB3 -0.19 0.02 0.01 -0.04 3.20 3.00 2kgrA4 HIS 110 HD2 -0.28 0.14 0.06 -0.04 6.97 6.85 2kgrA4 HIS 110 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.68 2kgrA4 HIS 111 H 0.02 0.05 -0.01 -0.55 8.41 7.93 2kgrA4 HIS 111 HA 0.08 0.27 0.39 -0.75 4.63 4.61 2kgrA4 HIS 111 HB2 0.04 -0.05 -0.05 -0.04 3.26 3.17 2kgrA4 HIS 111 HB3 0.05 0.01 0.05 -0.04 3.20 3.26 2kgrA4 HIS 111 HD2 0.04 0.01 0.11 -0.04 6.97 7.09 2kgrA4 HIS 111 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.69