============================================================================= 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 -3.415 5.836 4.790 -99.200 -91.000 TRP6 6 1.020 -3.833 3.546 5.163 -99.200 -91.000 TYR 16 0.840 -9.617 -2.809 -1.114 -99.200 -91.000 PHE 20 1.000 -3.258 -8.552 3.977 -99.200 -91.000 HIS 23 0.900 -8.263 -13.657 -1.582 -99.200 -91.000 HIS 30 0.900 4.536 -11.179 4.525 -99.200 -91.000 TRP 54 1.040 5.038 -3.670 -6.536 -99.200 -91.000 TRP6 54 1.020 3.858 -5.499 -5.622 -99.200 -91.000 PHE 70 1.000 -4.967 -5.779 -1.463 -99.200 -91.000 HIS 75 0.900 -7.652 6.306 -2.145 -99.200 -91.000 TYR 94 0.840 -3.496 9.942 -1.342 -99.200 -91.000 PHE 99 1.000 4.328 -0.329 6.384 -99.200 -91.000 HIS 106 0.900 20.883 -2.198 10.683 -99.200 -91.000 HIS 107 0.900 17.364 -9.553 8.157 -99.200 -91.000 HIS 108 0.900 25.017 -10.564 11.849 -99.200 -91.000 HIS 109 0.900 21.394 -16.388 12.413 -99.200 -91.000 HIS 110 0.900 27.930 -13.471 16.504 -99.200 -91.000 HIS 111 0.900 25.086 -21.855 11.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kgrA9 PRO 1 HA 0.01 -0.04 0.19 -0.51 4.44 4.10 2kgrA9 PRO 1 HB2 0.01 0.02 -0.18 -0.04 2.28 2.09 2kgrA9 PRO 1 HB3 0.01 -0.03 0.01 -0.04 2.02 1.97 2kgrA9 PRO 1 HG2 0.02 -0.01 0.01 -0.04 2.03 2.01 2kgrA9 PRO 1 HG3 0.01 -0.02 0.00 -0.04 2.03 1.98 2kgrA9 PRO 1 HD2 0.02 -0.01 0.02 -0.04 3.68 3.67 2kgrA9 PRO 1 HD3 0.01 -0.02 0.02 -0.04 3.65 3.63 2kgrA9 PRO 2 HA 0.02 0.06 0.49 -0.51 4.44 4.49 2kgrA9 PRO 2 HB2 0.01 0.02 -0.04 -0.04 2.28 2.23 2kgrA9 PRO 2 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2kgrA9 PRO 2 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 2kgrA9 PRO 2 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2kgrA9 PRO 2 HD2 0.01 0.08 0.15 -0.04 3.68 3.87 2kgrA9 PRO 2 HD3 0.01 0.12 0.13 -0.04 3.65 3.86 2kgrA9 VAL 3 H 0.02 0.16 0.21 -0.55 8.24 8.08 2kgrA9 VAL 3 HA -0.00 0.11 0.79 -0.75 4.13 4.27 2kgrA9 VAL 3 HB 0.02 -0.05 0.12 -0.04 2.12 2.16 2kgrA9 VAL 3 HG13 -0.07 0.02 -0.16 -0.04 0.97 0.72 2kgrA9 VAL 3 HG23 0.03 0.04 -0.04 -0.04 0.95 0.94 2kgrA9 ALA 4 H -0.01 0.18 0.12 -0.55 8.40 8.15 2kgrA9 ALA 4 HA 0.01 0.20 0.90 -0.75 4.34 4.69 2kgrA9 ALA 4 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.33 2kgrA9 GLU 5 H 0.02 0.06 0.11 -0.55 8.60 8.24 2kgrA9 GLU 5 HA 0.04 -0.00 0.30 -0.75 4.29 3.88 2kgrA9 GLU 5 HB2 0.03 -0.07 -0.20 -0.04 2.09 1.81 2kgrA9 GLU 5 HB3 0.04 0.26 0.18 -0.04 1.99 2.42 2kgrA9 GLU 5 HG2 0.09 -0.05 0.18 -0.04 2.34 2.51 2kgrA9 GLU 5 HG3 0.04 -0.01 0.06 -0.04 2.34 2.39 2kgrA9 TRP 6 H 0.21 0.02 0.14 -0.55 7.97 7.79 2kgrA9 TRP 6 HA -0.09 0.39 0.66 -0.75 4.62 4.83 2kgrA9 TRP 6 HB2 -0.04 -0.07 0.11 -0.04 3.23 3.19 2kgrA9 TRP 6 HB3 -0.06 -0.05 0.14 -0.04 3.23 3.21 2kgrA9 TRP 6 HD1 -0.07 0.32 -0.06 -0.04 7.22 7.36 2kgrA9 TRP 6 HE1 0.03 0.52 -0.20 -0.04 10.20 10.50 2kgrA9 TRP 6 HE3 -0.02 -0.04 0.00 -0.04 7.59 7.49 2kgrA9 TRP 6 HZ2 0.00 0.14 0.07 -0.04 7.44 7.61 2kgrA9 TRP 6 HZ3 0.01 -0.06 -0.00 -0.04 7.13 7.04 2kgrA9 TRP 6 HH2 0.02 -0.07 0.13 -0.04 7.19 7.22 2kgrA9 ALA 7 H -0.01 0.78 0.17 -0.55 8.40 8.79 2kgrA9 ALA 7 HA -0.28 0.07 0.16 -0.75 4.34 3.54 2kgrA9 ALA 7 HB3 -0.93 -0.02 -0.04 -0.04 1.41 0.38 2kgrA9 VAL 8 H -0.51 0.65 -0.46 -0.55 8.24 7.38 2kgrA9 VAL 8 HA -1.03 0.20 0.69 -0.75 4.13 3.24 2kgrA9 VAL 8 HB -1.01 0.08 -0.16 -0.04 2.12 0.99 2kgrA9 VAL 8 HG13 -1.47 -0.03 -0.14 -0.04 0.97 -0.72 2kgrA9 VAL 8 HG23 -0.55 0.01 -0.11 -0.04 0.95 0.26 2kgrA9 PRO 9 HA -0.13 0.08 0.45 -0.51 4.44 4.33 2kgrA9 PRO 9 HB2 -0.09 -0.21 0.06 -0.04 2.28 2.01 2kgrA9 PRO 9 HB3 -0.06 0.04 0.13 -0.04 2.02 2.08 2kgrA9 PRO 9 HG2 -0.02 0.08 0.08 -0.04 2.03 2.13 2kgrA9 PRO 9 HG3 -0.06 0.10 0.07 -0.04 2.03 2.10 2kgrA9 PRO 9 HD2 -0.53 0.11 0.20 -0.04 3.68 3.41 2kgrA9 PRO 9 HD3 -0.49 0.27 0.08 -0.04 3.65 3.46 2kgrA9 GLN 10 H -0.07 0.20 0.22 -0.55 8.47 8.27 2kgrA9 GLN 10 HA -0.05 0.16 0.42 -0.75 4.36 4.13 2kgrA9 GLN 10 HB2 -0.03 -0.02 0.12 -0.04 2.15 2.18 2kgrA9 GLN 10 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 2kgrA9 GLN 10 HG2 -0.01 0.07 0.08 -0.04 2.40 2.50 2kgrA9 GLN 10 HG3 -0.04 0.00 0.15 -0.04 2.39 2.46 2kgrA9 GLN 10 HE21 0.01 -0.00 0.03 -0.04 6.97 6.97 2kgrA9 GLN 10 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 2kgrA9 SER 11 H -0.04 0.10 -0.11 -0.55 8.46 7.86 2kgrA9 SER 11 HA -0.03 0.10 0.42 -0.75 4.49 4.23 2kgrA9 SER 11 HB2 -0.04 0.08 -0.02 -0.04 3.95 3.93 2kgrA9 SER 11 HB3 -0.03 0.04 0.08 -0.04 3.93 3.99 2kgrA9 SER 12 H -0.06 0.08 -0.46 -0.55 8.46 7.48 2kgrA9 SER 12 HA -0.06 0.08 0.36 -0.75 4.49 4.11 2kgrA9 SER 12 HB2 0.01 -0.02 0.05 -0.04 3.95 3.94 2kgrA9 SER 12 HB3 -0.10 0.18 0.05 -0.04 3.93 4.02 2kgrA9 ARG 13 H -0.08 0.52 -0.16 -0.55 8.46 8.20 2kgrA9 ARG 13 HA 0.05 0.04 0.26 -0.75 4.34 3.94 2kgrA9 ARG 13 HB2 0.07 -0.05 0.01 -0.04 1.90 1.89 2kgrA9 ARG 13 HB3 -0.21 0.10 -0.01 -0.04 1.80 1.64 2kgrA9 ARG 13 HG2 -0.04 0.02 0.21 -0.04 1.67 1.82 2kgrA9 ARG 13 HG3 0.03 -0.01 -0.15 -0.04 1.67 1.50 2kgrA9 ARG 13 HD2 0.05 -0.05 0.02 -0.04 3.22 3.19 2kgrA9 ARG 13 HD3 0.15 -0.04 -0.02 -0.04 3.22 3.26 2kgrA9 LEU 14 H -0.01 0.47 -0.34 -0.55 8.37 7.96 2kgrA9 LEU 14 HA 0.04 0.05 0.57 -0.75 4.35 4.25 2kgrA9 LEU 14 HB2 -0.02 0.10 0.16 -0.04 1.64 1.84 2kgrA9 LEU 14 HB3 0.00 -0.04 0.00 -0.04 1.64 1.56 2kgrA9 LEU 14 HG 0.01 0.20 0.07 -0.04 1.64 1.88 2kgrA9 LEU 14 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.80 2kgrA9 LEU 14 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.85 2kgrA9 LYS 15 H -0.06 0.56 -0.11 -0.55 8.42 8.24 2kgrA9 LYS 15 HA -0.07 0.02 0.34 -0.75 4.32 3.85 2kgrA9 LYS 15 HB2 -0.17 0.04 0.12 -0.04 1.87 1.83 2kgrA9 LYS 15 HB3 -0.43 0.10 0.14 -0.04 1.79 1.56 2kgrA9 LYS 15 HG2 -0.46 -0.01 -0.26 -0.04 1.46 0.70 2kgrA9 LYS 15 HG3 -0.16 -0.03 0.01 -0.04 1.46 1.23 2kgrA9 LYS 15 HD2 -0.18 -0.02 -0.04 -0.04 1.69 1.41 2kgrA9 LYS 15 HD3 -0.51 0.02 -0.06 -0.04 1.68 1.09 2kgrA9 LYS 15 HE2 -0.09 0.02 -0.05 -0.04 2.99 2.83 2kgrA9 LYS 15 HE3 -0.19 0.02 -0.08 -0.04 2.99 2.69 2kgrA9 TYR 16 H 0.02 0.56 -0.29 -0.55 8.29 8.04 2kgrA9 TYR 16 HA 0.25 0.15 0.30 -0.75 4.56 4.50 2kgrA9 TYR 16 HB2 0.15 0.09 -0.04 -0.04 3.06 3.21 2kgrA9 TYR 16 HB3 0.49 -0.05 -0.08 -0.04 2.98 3.29 2kgrA9 TYR 16 HD2 0.25 0.11 -0.10 -0.04 7.15 7.37 2kgrA9 TYR 16 HE2 0.05 0.00 -0.07 -0.04 6.85 6.79 2kgrA9 ARG 17 H 0.14 0.35 -0.55 -0.55 8.46 7.85 2kgrA9 ARG 17 HA 0.13 0.04 0.81 -0.75 4.34 4.57 2kgrA9 ARG 17 HB2 0.08 0.06 0.16 -0.04 1.90 2.16 2kgrA9 ARG 17 HB3 0.07 0.25 0.20 -0.04 1.80 2.28 2kgrA9 ARG 17 HG2 0.06 -0.01 -0.19 -0.04 1.67 1.49 2kgrA9 ARG 17 HG3 0.04 -0.09 0.10 -0.04 1.67 1.68 2kgrA9 ARG 17 HD2 0.04 -0.02 0.03 -0.04 3.22 3.23 2kgrA9 ARG 17 HD3 0.04 0.05 0.02 -0.04 3.22 3.29 2kgrA9 GLN 18 H 0.09 0.43 -0.28 -0.55 8.47 8.17 2kgrA9 GLN 18 HA 0.08 0.04 0.52 -0.75 4.36 4.24 2kgrA9 GLN 18 HB2 0.03 0.24 0.20 -0.04 2.15 2.57 2kgrA9 GLN 18 HB3 0.04 -0.03 0.06 -0.04 2.02 2.04 2kgrA9 GLN 18 HG2 0.03 -0.04 0.05 -0.04 2.40 2.40 2kgrA9 GLN 18 HG3 0.03 0.01 0.01 -0.04 2.39 2.40 2kgrA9 GLN 18 HE21 0.00 0.15 -0.22 -0.04 6.97 6.86 2kgrA9 GLN 18 HE22 -0.01 -0.04 -0.09 -0.04 7.69 7.51 2kgrA9 LEU 19 H 0.21 0.04 -0.72 -0.55 8.37 7.35 2kgrA9 LEU 19 HA 0.17 0.09 0.24 -0.75 4.35 4.09 2kgrA9 LEU 19 HB2 0.12 0.04 -0.33 -0.04 1.64 1.43 2kgrA9 LEU 19 HB3 0.27 0.02 0.01 -0.04 1.64 1.90 2kgrA9 LEU 19 HG 0.25 -0.00 0.06 -0.04 1.64 1.90 2kgrA9 LEU 19 HD13 0.24 -0.00 -0.01 -0.04 0.93 1.12 2kgrA9 LEU 19 HD23 0.19 -0.00 -0.04 -0.04 0.89 1.00 2kgrA9 PHE 20 H 0.44 0.60 0.08 -0.55 8.34 8.91 2kgrA9 PHE 20 HA -0.12 0.05 -0.01 -0.75 4.62 3.79 2kgrA9 PHE 20 HB2 0.05 0.20 0.20 -0.04 3.15 3.56 2kgrA9 PHE 20 HB3 0.02 0.03 0.03 -0.04 3.06 3.10 2kgrA9 PHE 20 HD2 -0.09 0.05 0.01 -0.04 7.28 7.21 2kgrA9 PHE 20 HE2 -0.04 -0.01 -0.37 -0.04 7.38 6.92 2kgrA9 PHE 20 HZ 0.02 -0.09 -0.05 -0.04 7.32 7.16 2kgrA9 ASN 21 H 0.22 0.57 -0.31 -0.55 8.53 8.46 2kgrA9 ASN 21 HA 0.13 -0.11 0.05 -0.75 4.76 4.07 2kgrA9 ASN 21 HB2 0.10 0.21 0.24 -0.04 2.88 3.40 2kgrA9 ASN 21 HB3 0.07 0.04 0.22 -0.04 2.79 3.07 2kgrA9 ASN 21 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 2kgrA9 ASN 21 HD22 0.04 0.01 0.00 -0.04 7.74 7.75 2kgrA9 SER 22 H 0.08 0.75 -0.02 -0.55 8.46 8.72 2kgrA9 SER 22 HA -0.03 0.02 0.50 -0.75 4.49 4.22 2kgrA9 SER 22 HB2 0.02 0.08 0.22 -0.04 3.95 4.22 2kgrA9 SER 22 HB3 0.05 -0.02 0.13 -0.04 3.93 4.05 2kgrA9 HIS 23 H 0.07 0.83 -0.14 -0.55 8.41 8.63 2kgrA9 HIS 23 HA -0.06 0.17 0.78 -0.75 4.63 4.77 2kgrA9 HIS 23 HB2 -0.20 0.08 -0.00 -0.04 3.26 3.10 2kgrA9 HIS 23 HB3 -0.16 -0.10 0.13 -0.04 3.20 3.03 2kgrA9 HIS 23 HD2 -0.06 -0.04 0.01 -0.04 6.97 6.84 2kgrA9 HIS 23 HE1 0.02 0.01 -0.05 -0.04 7.75 7.68 2kgrA9 ASP 24 H 0.00 0.64 -0.41 -0.55 8.40 8.09 2kgrA9 ASP 24 HA -0.03 0.14 0.89 -0.75 4.63 4.87 2kgrA9 ASP 24 HB2 0.00 0.04 -0.24 -0.04 2.71 2.47 2kgrA9 ASP 24 HB3 0.10 0.06 -0.20 -0.04 2.70 2.62 2kgrA9 LYS 25 H -0.00 0.12 0.06 -0.55 8.42 8.04 2kgrA9 LYS 25 HA 0.00 0.29 0.74 -0.75 4.32 4.60 2kgrA9 LYS 25 HB2 -0.00 0.06 0.15 -0.04 1.87 2.03 2kgrA9 LYS 25 HB3 -0.01 0.06 0.01 -0.04 1.79 1.81 2kgrA9 LYS 25 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.37 2kgrA9 LYS 25 HG3 -0.00 -0.08 -0.17 -0.04 1.46 1.17 2kgrA9 LYS 25 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.63 2kgrA9 LYS 25 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 2kgrA9 LYS 25 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 2kgrA9 LYS 25 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2kgrA9 THR 26 H 0.04 0.17 -0.63 -0.55 8.28 7.31 2kgrA9 THR 26 HA 0.05 -0.02 0.24 -0.75 4.39 3.91 2kgrA9 THR 26 HB 0.02 -0.01 0.20 -0.04 4.32 4.50 2kgrA9 THR 26 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 2kgrA9 MET 27 H 0.03 -0.20 -0.26 -0.55 8.47 7.49 2kgrA9 MET 27 HA 0.02 0.14 0.48 -0.75 4.52 4.41 2kgrA9 MET 27 HB2 0.01 0.20 -0.38 -0.04 2.15 1.95 2kgrA9 MET 27 HB3 0.00 -0.02 -0.11 -0.04 2.03 1.86 2kgrA9 MET 27 HG2 0.00 -0.02 0.15 -0.04 2.63 2.72 2kgrA9 MET 27 HG3 0.01 0.02 0.10 -0.04 2.56 2.65 2kgrA9 MET 27 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 2kgrA9 SER 28 H 0.05 -0.13 0.08 -0.55 8.46 7.91 2kgrA9 SER 28 HA -0.08 0.28 0.84 -0.75 4.49 4.77 2kgrA9 SER 28 HB2 0.06 -0.08 0.03 -0.04 3.95 3.92 2kgrA9 SER 28 HB3 -0.12 0.22 0.09 -0.04 3.93 4.08 2kgrA9 GLY 29 H 0.15 -0.02 -0.00 -0.55 8.43 8.02 2kgrA9 GLY 29 HA2 0.11 -0.01 0.36 -0.51 4.01 3.96 2kgrA9 GLY 29 HA3 0.12 0.20 0.39 -0.51 4.01 4.21 2kgrA9 HIS 30 H -0.14 0.62 -0.83 -0.55 8.41 7.52 2kgrA9 HIS 30 HA 0.45 0.02 0.72 -0.75 4.63 5.06 2kgrA9 HIS 30 HB2 0.13 -0.03 -0.15 -0.04 3.26 3.18 2kgrA9 HIS 30 HB3 0.13 -0.01 -0.17 -0.04 3.20 3.11 2kgrA9 HIS 30 HD2 0.07 0.03 -0.31 -0.04 6.97 6.71 2kgrA9 HIS 30 HE1 0.04 0.01 0.00 -0.04 7.75 7.76 2kgrA9 LEU 31 H 0.29 0.82 0.27 -0.55 8.37 9.20 2kgrA9 LEU 31 HA -0.14 0.16 0.89 -0.75 4.35 4.51 2kgrA9 LEU 31 HB2 -0.05 0.07 0.13 -0.04 1.64 1.75 2kgrA9 LEU 31 HB3 -0.15 -0.05 0.09 -0.04 1.64 1.49 2kgrA9 LEU 31 HG -1.26 -0.06 -0.08 -0.04 1.64 0.20 2kgrA9 LEU 31 HD13 -0.82 0.01 -0.09 -0.04 0.93 -0.01 2kgrA9 LEU 31 HD23 -0.61 0.01 -0.09 -0.04 0.89 0.16 2kgrA9 THR 32 H 0.00 0.11 0.17 -0.55 8.28 8.01 2kgrA9 THR 32 HA 0.18 0.30 0.85 -0.75 4.39 4.96 2kgrA9 THR 32 HB 0.08 0.02 0.19 -0.04 4.32 4.57 2kgrA9 THR 32 HG23 0.08 0.04 0.04 -0.04 1.22 1.34 2kgrA9 GLY 33 H 0.15 0.50 0.21 -0.55 8.43 8.74 2kgrA9 GLY 33 HA2 0.31 0.02 0.20 -0.51 4.01 4.03 2kgrA9 GLY 33 HA3 0.01 0.12 0.33 -0.51 4.01 3.96 2kgrA9 PRO 34 HA -0.03 0.09 0.33 -0.51 4.44 4.32 2kgrA9 PRO 34 HB2 -0.00 0.01 -0.00 -0.04 2.28 2.25 2kgrA9 PRO 34 HB3 -0.01 0.08 0.05 -0.04 2.02 2.09 2kgrA9 PRO 34 HG2 -0.00 0.07 0.06 -0.04 2.03 2.12 2kgrA9 PRO 34 HG3 -0.02 0.09 0.07 -0.04 2.03 2.12 2kgrA9 PRO 34 HD2 0.03 0.03 0.05 -0.04 3.68 3.75 2kgrA9 PRO 34 HD3 -0.01 0.16 0.17 -0.04 3.65 3.92 2kgrA9 GLN 35 H 0.02 0.06 -0.41 -0.55 8.47 7.59 2kgrA9 GLN 35 HA -0.04 0.08 0.36 -0.75 4.36 4.01 2kgrA9 GLN 35 HB2 -0.03 -0.03 0.16 -0.04 2.15 2.22 2kgrA9 GLN 35 HB3 -0.15 0.07 0.00 -0.04 2.02 1.90 2kgrA9 GLN 35 HG2 -0.07 0.08 0.05 -0.04 2.40 2.41 2kgrA9 GLN 35 HG3 -0.03 -0.04 0.04 -0.04 2.39 2.32 2kgrA9 GLN 35 HE21 -0.04 0.03 0.04 -0.04 6.97 6.96 2kgrA9 GLN 35 HE22 -0.08 0.05 0.07 -0.04 7.69 7.68 2kgrA9 ALA 36 H 0.12 0.64 -0.09 -0.55 8.40 8.53 2kgrA9 ALA 36 HA 0.26 0.04 0.35 -0.75 4.34 4.24 2kgrA9 ALA 36 HB3 0.45 0.01 -0.03 -0.04 1.41 1.80 2kgrA9 ARG 37 H 0.13 0.77 -0.10 -0.55 8.46 8.71 2kgrA9 ARG 37 HA 0.11 0.01 0.24 -0.75 4.34 3.94 2kgrA9 ARG 37 HB2 -0.05 0.04 0.01 -0.04 1.90 1.86 2kgrA9 ARG 37 HB3 -0.07 -0.03 -0.05 -0.04 1.80 1.61 2kgrA9 ARG 37 HG2 -0.28 -0.01 -0.05 -0.04 1.67 1.28 2kgrA9 ARG 37 HG3 -0.26 0.05 -0.02 -0.04 1.67 1.41 2kgrA9 ARG 37 HD2 -0.70 0.01 -0.08 -0.04 3.22 2.41 2kgrA9 ARG 37 HD3 -0.25 -0.08 -0.27 -0.04 3.22 2.58 2kgrA9 THR 38 H 0.04 0.54 -0.29 -0.55 8.28 8.02 2kgrA9 THR 38 HA 0.01 0.01 0.43 -0.75 4.39 4.09 2kgrA9 THR 38 HB -0.00 0.11 0.14 -0.04 4.32 4.53 2kgrA9 THR 38 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 2kgrA9 ILE 39 H 0.07 0.39 -0.17 -0.55 8.25 8.00 2kgrA9 ILE 39 HA 0.07 0.06 0.48 -0.75 4.18 4.04 2kgrA9 ILE 39 HB 0.27 0.10 0.13 -0.04 1.89 2.35 2kgrA9 ILE 39 HG12 0.00 -0.04 0.01 -0.04 1.49 1.42 2kgrA9 ILE 39 HG13 -0.02 0.17 0.11 -0.04 1.21 1.44 2kgrA9 ILE 39 HG23 0.25 -0.00 -0.04 -0.04 0.93 1.09 2kgrA9 ILE 39 HD13 -0.11 -0.02 -0.02 -0.04 0.88 0.68 2kgrA9 LEU 40 H 0.11 0.51 -0.13 -0.55 8.37 8.31 2kgrA9 LEU 40 HA 0.01 0.04 0.35 -0.75 4.35 4.00 2kgrA9 LEU 40 HB2 0.09 0.06 0.12 -0.04 1.64 1.87 2kgrA9 LEU 40 HB3 0.06 -0.05 -0.04 -0.04 1.64 1.57 2kgrA9 LEU 40 HG 0.17 0.26 -0.05 -0.04 1.64 1.98 2kgrA9 LEU 40 HD13 0.33 -0.03 -0.17 -0.04 0.93 1.02 2kgrA9 LEU 40 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 2kgrA9 MET 41 H 0.03 0.53 -0.25 -0.55 8.47 8.24 2kgrA9 MET 41 HA 0.01 0.04 0.33 -0.75 4.52 4.15 2kgrA9 MET 41 HB2 0.00 -0.06 0.09 -0.04 2.15 2.13 2kgrA9 MET 41 HB3 0.00 0.02 0.09 -0.04 2.03 2.10 2kgrA9 MET 41 HG2 0.00 -0.10 0.02 -0.04 2.63 2.50 2kgrA9 MET 41 HG3 0.02 0.32 0.13 -0.04 2.56 2.99 2kgrA9 MET 41 HE3 0.01 0.02 -0.00 -0.04 2.10 2.09 2kgrA9 GLN 42 H 0.03 0.31 -0.60 -0.55 8.47 7.66 2kgrA9 GLN 42 HA 0.02 0.02 0.36 -0.75 4.36 4.01 2kgrA9 GLN 42 HB2 0.05 0.22 0.09 -0.04 2.15 2.47 2kgrA9 GLN 42 HB3 0.04 -0.07 0.10 -0.04 2.02 2.05 2kgrA9 GLN 42 HG2 0.03 -0.09 0.06 -0.04 2.40 2.36 2kgrA9 GLN 42 HG3 0.04 0.38 0.24 -0.04 2.39 3.01 2kgrA9 GLN 42 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 2kgrA9 GLN 42 HE22 0.06 -0.05 -0.03 -0.04 7.69 7.64 2kgrA9 SER 43 H 0.02 0.33 -0.58 -0.55 8.46 7.68 2kgrA9 SER 43 HA 0.01 0.09 0.47 -0.75 4.49 4.32 2kgrA9 SER 43 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2kgrA9 SER 43 HB3 -0.00 0.02 0.05 -0.04 3.93 3.95 2kgrA9 SER 44 H 0.01 0.48 -0.45 -0.55 8.46 7.96 2kgrA9 SER 44 HA 0.00 0.03 0.26 -0.75 4.49 4.03 2kgrA9 SER 44 HB2 0.00 0.22 -0.03 -0.04 3.95 4.11 2kgrA9 SER 44 HB3 0.00 -0.10 0.14 -0.04 3.93 3.93 2kgrA9 LEU 45 H 0.00 -0.01 -0.53 -0.55 8.37 7.29 2kgrA9 LEU 45 HA -0.00 0.17 0.49 -0.75 4.35 4.26 2kgrA9 LEU 45 HB2 -0.00 -0.06 -0.07 -0.04 1.64 1.46 2kgrA9 LEU 45 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 2kgrA9 LEU 45 HG -0.01 0.08 -0.17 -0.04 1.64 1.49 2kgrA9 LEU 45 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 2kgrA9 LEU 45 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.74 2kgrA9 PRO 46 HA -0.01 0.07 0.45 -0.51 4.44 4.45 2kgrA9 PRO 46 HB2 -0.01 -0.17 0.11 -0.04 2.28 2.17 2kgrA9 PRO 46 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 2kgrA9 PRO 46 HG2 -0.01 0.07 0.10 -0.04 2.03 2.16 2kgrA9 PRO 46 HG3 -0.01 0.10 0.12 -0.04 2.03 2.20 2kgrA9 PRO 46 HD2 -0.01 0.11 0.20 -0.04 3.68 3.93 2kgrA9 PRO 46 HD3 -0.01 0.28 0.23 -0.04 3.65 4.12 2kgrA9 GLN 47 H -0.01 0.21 0.20 -0.55 8.47 8.32 2kgrA9 GLN 47 HA -0.01 0.13 0.31 -0.75 4.36 4.04 2kgrA9 GLN 47 HB2 -0.03 0.01 0.08 -0.04 2.15 2.17 2kgrA9 GLN 47 HB3 -0.02 0.10 0.11 -0.04 2.02 2.17 2kgrA9 GLN 47 HG2 -0.02 0.06 0.04 -0.04 2.40 2.43 2kgrA9 GLN 47 HG3 -0.01 -0.05 0.15 -0.04 2.39 2.43 2kgrA9 GLN 47 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.89 2kgrA9 GLN 47 HE22 -0.02 0.01 -0.07 -0.04 7.69 7.57 2kgrA9 ALA 48 H -0.01 0.06 -0.37 -0.55 8.40 7.54 2kgrA9 ALA 48 HA -0.01 0.12 0.53 -0.75 4.34 4.23 2kgrA9 ALA 48 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 2kgrA9 GLN 49 H -0.00 0.23 -0.20 -0.55 8.47 7.95 2kgrA9 GLN 49 HA 0.00 0.09 0.46 -0.75 4.36 4.15 2kgrA9 GLN 49 HB2 -0.01 0.16 0.04 -0.04 2.15 2.30 2kgrA9 GLN 49 HB3 -0.01 0.04 0.01 -0.04 2.02 2.02 2kgrA9 GLN 49 HG2 -0.01 -0.12 0.04 -0.04 2.40 2.27 2kgrA9 GLN 49 HG3 -0.01 0.10 0.03 -0.04 2.39 2.46 2kgrA9 GLN 49 HE21 -0.02 0.12 0.03 -0.04 6.97 7.06 2kgrA9 GLN 49 HE22 -0.02 -0.05 0.04 -0.04 7.69 7.62 2kgrA9 LEU 50 H 0.00 0.34 -0.27 -0.55 8.37 7.90 2kgrA9 LEU 50 HA 0.04 0.08 0.35 -0.75 4.35 4.06 2kgrA9 LEU 50 HB2 -0.00 0.06 0.08 -0.04 1.64 1.74 2kgrA9 LEU 50 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.53 2kgrA9 LEU 50 HG 0.00 0.21 -0.33 -0.04 1.64 1.47 2kgrA9 LEU 50 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.77 2kgrA9 LEU 50 HD23 0.01 -0.02 -0.19 -0.04 0.89 0.65 2kgrA9 ALA 51 H 0.01 0.49 -0.26 -0.55 8.40 8.09 2kgrA9 ALA 51 HA 0.05 0.01 0.44 -0.75 4.34 4.09 2kgrA9 ALA 51 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 2kgrA9 SER 52 H 0.03 0.34 -0.34 -0.55 8.46 7.95 2kgrA9 SER 52 HA 0.04 0.04 0.40 -0.75 4.49 4.22 2kgrA9 SER 52 HB2 0.01 0.13 0.20 -0.04 3.95 4.25 2kgrA9 SER 52 HB3 0.01 0.03 0.00 -0.04 3.93 3.93 2kgrA9 ILE 53 H 0.04 0.69 -0.11 -0.55 8.25 8.33 2kgrA9 ILE 53 HA -0.00 0.05 0.36 -0.75 4.18 3.83 2kgrA9 ILE 53 HB 0.05 0.06 0.11 -0.04 1.89 2.07 2kgrA9 ILE 53 HG12 -0.04 -0.02 -0.06 -0.04 1.49 1.34 2kgrA9 ILE 53 HG13 -0.00 0.19 0.04 -0.04 1.21 1.40 2kgrA9 ILE 53 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 2kgrA9 ILE 53 HD13 -0.03 -0.02 -0.18 -0.04 0.88 0.62 2kgrA9 TRP 54 H 0.24 0.57 -0.22 -0.55 7.97 8.01 2kgrA9 TRP 54 HA -0.02 -0.03 0.40 -0.75 4.62 4.22 2kgrA9 TRP 54 HB2 -0.01 0.03 0.08 -0.04 3.23 3.29 2kgrA9 TRP 54 HB3 -0.01 0.15 0.17 -0.04 3.23 3.50 2kgrA9 TRP 54 HD1 -0.01 0.08 -0.25 -0.04 7.22 7.01 2kgrA9 TRP 54 HE1 0.00 -0.10 -0.10 -0.04 10.20 9.96 2kgrA9 TRP 54 HE3 0.01 0.05 -0.11 -0.04 7.59 7.50 2kgrA9 TRP 54 HZ2 0.02 -0.25 -0.49 -0.04 7.44 6.68 2kgrA9 TRP 54 HZ3 0.05 -0.05 -0.16 -0.04 7.13 6.92 2kgrA9 TRP 54 HH2 0.04 -0.10 -0.42 -0.04 7.19 6.66 2kgrA9 ASN 55 H 0.24 0.67 -0.16 -0.55 8.53 8.73 2kgrA9 ASN 55 HA 0.14 -0.07 0.33 -0.75 4.76 4.41 2kgrA9 ASN 55 HB2 0.15 -0.00 0.12 -0.04 2.88 3.10 2kgrA9 ASN 55 HB3 0.07 0.13 0.12 -0.04 2.79 3.07 2kgrA9 ASN 55 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.96 2kgrA9 ASN 55 HD22 0.04 0.02 -0.03 -0.04 7.74 7.72 2kgrA9 LEU 56 H 0.02 0.43 -0.36 -0.55 8.37 7.92 2kgrA9 LEU 56 HA -0.02 0.05 0.43 -0.75 4.35 4.05 2kgrA9 LEU 56 HB2 -0.03 0.08 0.13 -0.04 1.64 1.78 2kgrA9 LEU 56 HB3 -0.04 -0.07 -0.04 -0.04 1.64 1.45 2kgrA9 LEU 56 HG -0.01 0.25 -0.03 -0.04 1.64 1.81 2kgrA9 LEU 56 HD13 -0.05 -0.03 -0.12 -0.04 0.93 0.69 2kgrA9 LEU 56 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.70 2kgrA9 SER 57 H -0.11 0.39 -0.21 -0.55 8.46 7.98 2kgrA9 SER 57 HA -0.08 0.13 0.57 -0.75 4.49 4.36 2kgrA9 SER 57 HB2 -0.10 -0.00 -0.01 -0.04 3.95 3.80 2kgrA9 SER 57 HB3 -0.25 0.02 0.07 -0.04 3.93 3.73 2kgrA9 ASP 58 H -0.23 0.44 -0.13 -0.55 8.40 7.93 2kgrA9 ASP 58 HA -0.36 -0.18 0.46 -0.75 4.63 3.79 2kgrA9 ASP 58 HB2 -0.54 0.04 0.05 -0.04 2.71 2.22 2kgrA9 ASP 58 HB3 -0.09 0.19 0.11 -0.04 2.70 2.87 2kgrA9 ILE 59 H -0.20 -0.04 0.26 -0.55 8.25 7.72 2kgrA9 ILE 59 HA -0.05 0.30 0.81 -0.75 4.18 4.49 2kgrA9 ILE 59 HB -0.08 -0.22 0.18 -0.04 1.89 1.73 2kgrA9 ILE 59 HG12 -0.35 0.03 0.10 -0.04 1.49 1.24 2kgrA9 ILE 59 HG13 -0.32 -0.07 0.05 -0.04 1.21 0.83 2kgrA9 ILE 59 HG23 0.09 0.04 -0.08 -0.04 0.93 0.94 2kgrA9 ILE 59 HD13 -0.05 0.07 -0.07 -0.04 0.88 0.78 2kgrA9 ASP 60 H -0.05 -0.03 0.11 -0.55 8.40 7.89 2kgrA9 ASP 60 HA 0.02 0.14 0.26 -0.75 4.63 4.28 2kgrA9 ASP 60 HB2 0.01 0.22 -0.04 -0.04 2.71 2.86 2kgrA9 ASP 60 HB3 0.02 -0.03 0.05 -0.04 2.70 2.69 2kgrA9 GLN 61 H -0.03 0.09 0.11 -0.55 8.47 8.09 2kgrA9 GLN 61 HA 0.01 0.21 0.55 -0.75 4.36 4.38 2kgrA9 GLN 61 HB2 -0.10 0.04 0.20 -0.04 2.15 2.25 2kgrA9 GLN 61 HB3 0.01 -0.10 0.08 -0.04 2.02 1.97 2kgrA9 GLN 61 HG2 -0.13 -0.24 0.12 -0.04 2.40 2.11 2kgrA9 GLN 61 HG3 -0.18 0.09 -0.01 -0.04 2.39 2.24 2kgrA9 GLN 61 HE21 -0.12 -0.08 -0.01 -0.04 6.97 6.72 2kgrA9 GLN 61 HE22 0.00 0.06 -0.04 -0.04 7.69 7.67 2kgrA9 ASP 62 H 0.18 0.10 0.05 -0.55 8.40 8.17 2kgrA9 ASP 62 HA 0.34 0.08 0.32 -0.75 4.63 4.61 2kgrA9 ASP 62 HB2 0.11 0.01 -0.23 -0.04 2.71 2.57 2kgrA9 ASP 62 HB3 0.11 0.27 0.05 -0.04 2.70 3.09 2kgrA9 GLY 63 H 0.25 0.49 -0.88 -0.55 8.43 7.74 2kgrA9 GLY 63 HA2 0.36 0.13 0.54 -0.51 4.01 4.53 2kgrA9 GLY 63 HA3 0.16 0.04 0.37 -0.51 4.01 4.06 2kgrA9 LYS 64 H 0.36 0.13 -0.07 -0.55 8.42 8.29 2kgrA9 LYS 64 HA 0.24 0.23 0.68 -0.75 4.32 4.72 2kgrA9 LYS 64 HB2 0.02 -0.09 -0.02 -0.04 1.87 1.74 2kgrA9 LYS 64 HB3 0.06 0.02 0.04 -0.04 1.79 1.87 2kgrA9 LYS 64 HG2 0.15 0.05 0.00 -0.04 1.46 1.62 2kgrA9 LYS 64 HG3 0.09 -0.07 -0.51 -0.04 1.46 0.93 2kgrA9 LYS 64 HD2 -0.45 -0.01 -0.06 -0.04 1.69 1.13 2kgrA9 LYS 64 HD3 -0.06 0.02 -0.04 -0.04 1.68 1.55 2kgrA9 LYS 64 HE2 -0.06 -0.11 0.00 -0.04 2.99 2.78 2kgrA9 LYS 64 HE3 -0.12 0.01 -0.01 -0.04 2.99 2.83 2kgrA9 LEU 65 H 0.16 0.71 0.15 -0.55 8.37 8.85 2kgrA9 LEU 65 HA -0.10 0.04 0.51 -0.75 4.35 4.04 2kgrA9 LEU 65 HB2 0.13 -0.03 -0.04 -0.04 1.64 1.66 2kgrA9 LEU 65 HB3 0.15 0.03 -0.02 -0.04 1.64 1.75 2kgrA9 LEU 65 HG -0.74 0.04 -0.30 -0.04 1.64 0.60 2kgrA9 LEU 65 HD13 -0.09 0.00 -0.13 -0.04 0.93 0.67 2kgrA9 LEU 65 HD23 -0.50 -0.00 0.01 -0.04 0.89 0.36 2kgrA9 THR 66 H -0.00 0.15 0.14 -0.55 8.28 8.01 2kgrA9 THR 66 HA 0.31 0.19 0.87 -0.75 4.39 5.00 2kgrA9 THR 66 HB 0.10 0.00 0.29 -0.04 4.32 4.67 2kgrA9 THR 66 HG23 0.18 0.05 0.05 -0.04 1.22 1.45 2kgrA9 ALA 67 H -0.32 0.32 0.24 -0.55 8.40 8.10 2kgrA9 ALA 67 HA -0.65 0.12 0.36 -0.75 4.34 3.42 2kgrA9 ALA 67 HB3 -0.54 0.03 0.16 -0.04 1.41 1.02 2kgrA9 GLU 68 H 0.03 0.10 -0.04 -0.55 8.60 8.14 2kgrA9 GLU 68 HA 0.40 0.12 0.33 -0.75 4.29 4.39 2kgrA9 GLU 68 HB2 0.18 -0.01 0.08 -0.04 2.09 2.30 2kgrA9 GLU 68 HB3 -0.06 0.09 0.08 -0.04 1.99 2.05 2kgrA9 GLU 68 HG2 0.04 0.06 0.05 -0.04 2.34 2.44 2kgrA9 GLU 68 HG3 0.07 -0.11 0.07 -0.04 2.34 2.32 2kgrA9 GLU 69 H 0.00 -0.01 -0.43 -0.55 8.60 7.61 2kgrA9 GLU 69 HA -0.05 0.22 0.57 -0.75 4.29 4.28 2kgrA9 GLU 69 HB2 -0.10 -0.09 0.14 -0.04 2.09 2.00 2kgrA9 GLU 69 HB3 -0.23 0.12 0.04 -0.04 1.99 1.89 2kgrA9 GLU 69 HG2 -0.58 0.24 0.08 -0.04 2.34 2.03 2kgrA9 GLU 69 HG3 -0.62 -0.12 0.04 -0.04 2.34 1.61 2kgrA9 PHE 70 H 0.22 0.61 -0.10 -0.55 8.34 8.51 2kgrA9 PHE 70 HA -0.04 0.02 0.35 -0.75 4.62 4.19 2kgrA9 PHE 70 HB2 0.22 0.00 0.02 -0.04 3.15 3.35 2kgrA9 PHE 70 HB3 0.21 0.12 0.13 -0.04 3.06 3.47 2kgrA9 PHE 70 HD2 0.11 -0.03 -0.05 -0.04 7.28 7.27 2kgrA9 PHE 70 HE2 0.17 0.06 0.03 -0.04 7.38 7.60 2kgrA9 PHE 70 HZ 0.04 0.01 0.01 -0.04 7.32 7.34 2kgrA9 ILE 71 H 0.22 0.46 -0.24 -0.55 8.25 8.14 2kgrA9 ILE 71 HA -0.20 0.03 0.33 -0.75 4.18 3.58 2kgrA9 ILE 71 HB 0.20 0.12 0.05 -0.04 1.89 2.22 2kgrA9 ILE 71 HG12 0.30 -0.08 -0.10 -0.04 1.49 1.57 2kgrA9 ILE 71 HG13 0.27 0.36 0.04 -0.04 1.21 1.84 2kgrA9 ILE 71 HG23 -0.23 -0.01 -0.22 -0.04 0.93 0.43 2kgrA9 ILE 71 HD13 0.25 -0.05 -0.08 -0.04 0.88 0.96 2kgrA9 LEU 72 H 0.12 0.32 -0.30 -0.55 8.37 7.96 2kgrA9 LEU 72 HA -0.00 0.04 0.40 -0.75 4.35 4.03 2kgrA9 LEU 72 HB2 0.41 0.05 0.17 -0.04 1.64 2.23 2kgrA9 LEU 72 HB3 0.09 0.09 0.24 -0.04 1.64 2.02 2kgrA9 LEU 72 HG 0.07 -0.05 -0.26 -0.04 1.64 1.36 2kgrA9 LEU 72 HD13 0.32 0.03 0.04 -0.04 0.93 1.27 2kgrA9 LEU 72 HD23 0.14 0.02 0.01 -0.04 0.89 1.02 2kgrA9 ALA 73 H -0.11 0.61 -0.07 -0.55 8.40 8.29 2kgrA9 ALA 73 HA -0.10 0.07 0.35 -0.75 4.34 3.91 2kgrA9 ALA 73 HB3 -0.18 0.01 0.03 -0.04 1.41 1.23 2kgrA9 MET 74 H -0.45 0.60 -0.22 -0.55 8.47 7.85 2kgrA9 MET 74 HA -0.33 0.03 0.40 -0.75 4.52 3.87 2kgrA9 MET 74 HB2 -1.04 0.09 0.08 -0.04 2.15 1.23 2kgrA9 MET 74 HB3 -0.80 -0.06 0.03 -0.04 2.03 1.16 2kgrA9 MET 74 HG2 -1.53 0.24 0.06 -0.04 2.63 1.36 2kgrA9 MET 74 HG3 -1.77 -0.04 -0.04 -0.04 2.56 0.67 2kgrA9 MET 74 HE3 -0.07 0.01 -0.03 -0.04 2.10 1.96 2kgrA9 HIS 75 H -0.11 0.48 -0.31 -0.55 8.41 7.93 2kgrA9 HIS 75 HA -0.06 -0.01 0.63 -0.75 4.63 4.43 2kgrA9 HIS 75 HB2 -0.15 -0.02 0.13 -0.04 3.26 3.17 2kgrA9 HIS 75 HB3 -0.08 0.19 0.17 -0.04 3.20 3.43 2kgrA9 HIS 75 HD2 -0.03 -0.07 0.13 -0.04 6.97 6.95 2kgrA9 HIS 75 HE1 0.11 0.02 0.06 -0.04 7.75 7.89 2kgrA9 LEU 76 H -0.07 0.52 -0.16 -0.55 8.37 8.12 2kgrA9 LEU 76 HA -0.19 0.03 0.53 -0.75 4.35 3.97 2kgrA9 LEU 76 HB2 -0.08 0.18 0.15 -0.04 1.64 1.85 2kgrA9 LEU 76 HB3 -0.09 -0.07 0.06 -0.04 1.64 1.50 2kgrA9 LEU 76 HG -0.03 0.30 0.04 -0.04 1.64 1.92 2kgrA9 LEU 76 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.76 2kgrA9 LEU 76 HD23 -0.15 -0.02 -0.02 -0.04 0.89 0.66 2kgrA9 ILE 77 H -0.11 0.34 -0.35 -0.55 8.25 7.58 2kgrA9 ILE 77 HA -0.06 0.01 0.42 -0.75 4.18 3.80 2kgrA9 ILE 77 HB -0.08 0.37 0.21 -0.04 1.89 2.34 2kgrA9 ILE 77 HG12 -0.12 0.27 0.08 -0.04 1.49 1.68 2kgrA9 ILE 77 HG13 -0.12 -0.04 0.03 -0.04 1.21 1.04 2kgrA9 ILE 77 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2kgrA9 ILE 77 HD13 -0.04 -0.02 0.00 -0.04 0.88 0.78 2kgrA9 ASP 78 H -0.08 0.36 -0.25 -0.55 8.40 7.88 2kgrA9 ASP 78 HA -0.03 0.01 0.30 -0.75 4.63 4.16 2kgrA9 ASP 78 HB2 0.01 -0.03 0.13 -0.04 2.71 2.79 2kgrA9 ASP 78 HB3 -0.13 0.24 0.18 -0.04 2.70 2.94 2kgrA9 VAL 79 H -0.17 0.32 -0.31 -0.55 8.24 7.54 2kgrA9 VAL 79 HA -0.08 0.02 0.38 -0.75 4.13 3.70 2kgrA9 VAL 79 HB -0.13 0.13 0.13 -0.04 2.12 2.21 2kgrA9 VAL 79 HG13 -0.08 -0.00 -0.12 -0.04 0.97 0.72 2kgrA9 VAL 79 HG23 -0.23 0.04 0.07 -0.04 0.95 0.79 2kgrA9 ALA 80 H -0.08 0.52 -0.08 -0.55 8.40 8.22 2kgrA9 ALA 80 HA -0.04 0.26 0.46 -0.75 4.34 4.27 2kgrA9 ALA 80 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 2kgrA9 MET 81 H -0.04 0.67 -0.21 -0.55 8.47 8.35 2kgrA9 MET 81 HA -0.01 0.02 0.40 -0.75 4.52 4.17 2kgrA9 MET 81 HB2 -0.02 0.10 0.03 -0.04 2.15 2.23 2kgrA9 MET 81 HB3 -0.02 0.11 0.07 -0.04 2.03 2.15 2kgrA9 MET 81 HG2 -0.00 -0.03 0.03 -0.04 2.63 2.59 2kgrA9 MET 81 HG3 -0.00 0.04 0.09 -0.04 2.56 2.64 2kgrA9 MET 81 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 2kgrA9 SER 82 H -0.03 0.37 -0.54 -0.55 8.46 7.72 2kgrA9 SER 82 HA -0.01 0.09 0.70 -0.75 4.49 4.52 2kgrA9 SER 82 HB2 -0.02 0.03 0.10 -0.04 3.95 4.03 2kgrA9 SER 82 HB3 -0.02 0.09 0.10 -0.04 3.93 4.06 2kgrA9 GLY 83 H -0.02 0.46 -0.46 -0.55 8.43 7.86 2kgrA9 GLY 83 HA2 -0.01 0.02 0.29 -0.51 4.01 3.81 2kgrA9 GLY 83 HA3 -0.01 0.04 0.54 -0.51 4.01 4.07 2kgrA9 GLN 84 H -0.03 0.21 -0.04 -0.55 8.47 8.07 2kgrA9 GLN 84 HA -0.02 0.13 0.71 -0.75 4.36 4.43 2kgrA9 GLN 84 HB2 -0.04 0.15 -0.01 -0.04 2.15 2.21 2kgrA9 GLN 84 HB3 -0.03 0.04 -0.02 -0.04 2.02 1.96 2kgrA9 GLN 84 HG2 -0.02 0.03 -0.24 -0.04 2.40 2.13 2kgrA9 GLN 84 HG3 -0.02 -0.06 -0.02 -0.04 2.39 2.25 2kgrA9 GLN 84 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2kgrA9 GLN 84 HE22 -0.01 -0.06 0.00 -0.04 7.69 7.58 2kgrA9 PRO 85 HA -0.02 0.01 0.48 -0.51 4.44 4.40 2kgrA9 PRO 85 HB2 -0.02 0.06 -0.09 -0.04 2.28 2.19 2kgrA9 PRO 85 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 2kgrA9 PRO 85 HG2 -0.02 -0.00 0.06 -0.04 2.03 2.03 2kgrA9 PRO 85 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2kgrA9 PRO 85 HD2 -0.02 0.07 0.18 -0.04 3.68 3.87 2kgrA9 PRO 85 HD3 -0.02 0.20 0.28 -0.04 3.65 4.07 2kgrA9 LEU 86 H -0.03 0.04 0.13 -0.55 8.37 7.97 2kgrA9 LEU 86 HA -0.06 0.16 0.59 -0.75 4.35 4.28 2kgrA9 LEU 86 HB2 -0.03 -0.07 0.05 -0.04 1.64 1.54 2kgrA9 LEU 86 HB3 -0.05 0.11 0.00 -0.04 1.64 1.66 2kgrA9 LEU 86 HG -0.04 -0.03 0.03 -0.04 1.64 1.56 2kgrA9 LEU 86 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 2kgrA9 LEU 86 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.74 2kgrA9 PRO 87 HA -0.03 0.07 0.45 -0.51 4.44 4.41 2kgrA9 PRO 87 HB2 -0.06 0.27 0.03 -0.04 2.28 2.48 2kgrA9 PRO 87 HB3 -0.05 -0.03 0.14 -0.04 2.02 2.05 2kgrA9 PRO 87 HG2 -0.14 0.03 0.10 -0.04 2.03 1.98 2kgrA9 PRO 87 HG3 -0.08 0.03 0.09 -0.04 2.03 2.03 2kgrA9 PRO 87 HD2 -0.10 0.08 0.15 -0.04 3.68 3.77 2kgrA9 PRO 87 HD3 -0.09 0.17 0.25 -0.04 3.65 3.93 2kgrA9 PRO 88 HA -0.01 0.10 0.47 -0.51 4.44 4.48 2kgrA9 PRO 88 HB2 -0.01 0.01 -0.00 -0.04 2.28 2.24 2kgrA9 PRO 88 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 2kgrA9 PRO 88 HG2 -0.01 0.02 0.06 -0.04 2.03 2.05 2kgrA9 PRO 88 HG3 -0.01 0.01 0.07 -0.04 2.03 2.07 2kgrA9 PRO 88 HD2 -0.02 0.10 0.24 -0.04 3.68 3.96 2kgrA9 PRO 88 HD3 -0.02 0.16 0.19 -0.04 3.65 3.95 2kgrA9 VAL 89 H -0.02 0.14 -0.13 -0.55 8.24 7.68 2kgrA9 VAL 89 HA -0.01 0.20 0.77 -0.75 4.13 4.34 2kgrA9 VAL 89 HB 0.00 0.07 0.00 -0.04 2.12 2.15 2kgrA9 VAL 89 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 2kgrA9 VAL 89 HG23 -0.00 -0.02 -0.09 -0.04 0.95 0.79 2kgrA9 LEU 90 H -0.00 0.16 0.10 -0.55 8.37 8.08 2kgrA9 LEU 90 HA -0.07 0.19 0.81 -0.75 4.35 4.52 2kgrA9 LEU 90 HB2 -0.02 0.03 0.00 -0.04 1.64 1.61 2kgrA9 LEU 90 HB3 0.02 -0.02 0.04 -0.04 1.64 1.64 2kgrA9 LEU 90 HG 0.07 0.10 -0.05 -0.04 1.64 1.72 2kgrA9 LEU 90 HD13 -0.17 -0.01 -0.01 -0.04 0.93 0.70 2kgrA9 LEU 90 HD23 0.08 0.03 -0.14 -0.04 0.89 0.82 2kgrA9 PRO 91 HA 0.08 0.14 0.57 -0.51 4.44 4.71 2kgrA9 PRO 91 HB2 0.35 -0.14 -0.01 -0.04 2.28 2.44 2kgrA9 PRO 91 HB3 0.14 0.05 0.12 -0.04 2.02 2.29 2kgrA9 PRO 91 HG2 0.13 0.05 0.08 -0.04 2.03 2.24 2kgrA9 PRO 91 HG3 0.04 0.07 0.06 -0.04 2.03 2.17 2kgrA9 PRO 91 HD2 -0.14 0.08 0.20 -0.04 3.68 3.77 2kgrA9 PRO 91 HD3 -0.11 0.27 0.27 -0.04 3.65 4.03 2kgrA9 PRO 92 HA 0.08 0.15 0.34 -0.51 4.44 4.50 2kgrA9 PRO 92 HB2 0.05 0.02 0.01 -0.04 2.28 2.32 2kgrA9 PRO 92 HB3 0.04 0.06 0.11 -0.04 2.02 2.18 2kgrA9 PRO 92 HG2 0.04 0.03 0.10 -0.04 2.03 2.16 2kgrA9 PRO 92 HG3 0.04 0.09 0.11 -0.04 2.03 2.23 2kgrA9 PRO 92 HD2 0.08 0.07 0.21 -0.04 3.68 4.01 2kgrA9 PRO 92 HD3 0.06 0.18 0.28 -0.04 3.65 4.13 2kgrA9 GLU 93 H 0.13 0.12 -0.23 -0.55 8.60 8.07 2kgrA9 GLU 93 HA 0.08 0.11 0.32 -0.75 4.29 4.06 2kgrA9 GLU 93 HB2 0.05 -0.03 -0.04 -0.04 2.09 2.03 2kgrA9 GLU 93 HB3 0.01 0.21 -0.01 -0.04 1.99 2.16 2kgrA9 GLU 93 HG2 0.06 -0.11 0.04 -0.04 2.34 2.30 2kgrA9 GLU 93 HG3 0.04 0.20 0.02 -0.04 2.34 2.55 2kgrA9 TYR 94 H 0.31 0.26 -0.58 -0.55 8.29 7.74 2kgrA9 TYR 94 HA 0.30 0.01 0.66 -0.75 4.56 4.77 2kgrA9 TYR 94 HB2 0.10 0.18 0.04 -0.04 3.06 3.35 2kgrA9 TYR 94 HB3 0.14 0.00 -0.01 -0.04 2.98 3.08 2kgrA9 TYR 94 HD2 0.10 -0.06 -0.02 -0.04 7.15 7.12 2kgrA9 TYR 94 HE2 0.17 -0.01 0.00 -0.04 6.85 6.97 2kgrA9 ILE 95 H 0.21 0.20 -0.36 -0.55 8.25 7.75 2kgrA9 ILE 95 HA 0.15 0.12 0.41 -0.75 4.18 4.10 2kgrA9 ILE 95 HB 0.04 0.03 0.11 -0.04 1.89 2.03 2kgrA9 ILE 95 HG12 0.08 0.05 -0.08 -0.04 1.49 1.50 2kgrA9 ILE 95 HG13 0.12 0.05 0.02 -0.04 1.21 1.36 2kgrA9 ILE 95 HG23 0.03 0.02 -0.18 -0.04 0.93 0.76 2kgrA9 ILE 95 HD13 0.05 -0.01 -0.04 -0.04 0.88 0.83 2kgrA9 PRO 96 HA -1.44 0.06 0.32 -0.51 4.44 2.87 2kgrA9 PRO 96 HB2 -0.05 -0.02 -0.03 -0.04 2.28 2.15 2kgrA9 PRO 96 HB3 -0.36 0.05 0.06 -0.04 2.02 1.73 2kgrA9 PRO 96 HG2 -0.03 -0.05 0.01 -0.04 2.03 1.92 2kgrA9 PRO 96 HG3 -0.09 0.01 -0.02 -0.04 2.03 1.89 2kgrA9 PRO 96 HD2 0.03 0.10 0.17 -0.04 3.68 3.94 2kgrA9 PRO 96 HD3 0.22 0.29 0.25 -0.04 3.65 4.36 2kgrA9 PRO 97 HA -0.20 0.09 0.37 -0.51 4.44 4.18 2kgrA9 PRO 97 HB2 -0.22 -0.00 0.01 -0.04 2.28 2.02 2kgrA9 PRO 97 HB3 -0.18 0.02 0.13 -0.04 2.02 1.95 2kgrA9 PRO 97 HG2 -0.31 0.02 0.09 -0.04 2.03 1.78 2kgrA9 PRO 97 HG3 -0.34 0.08 0.10 -0.04 2.03 1.83 2kgrA9 PRO 97 HD2 -0.74 0.04 0.19 -0.04 3.68 3.13 2kgrA9 PRO 97 HD3 -1.40 0.20 0.20 -0.04 3.65 2.61 2kgrA9 SER 98 H -0.15 0.17 0.13 -0.55 8.46 8.06 2kgrA9 SER 98 HA -0.18 0.02 0.45 -0.75 4.49 4.03 2kgrA9 SER 98 HB2 -0.64 0.22 0.28 -0.04 3.95 3.76 2kgrA9 SER 98 HB3 -0.38 0.02 0.10 -0.04 3.93 3.63 2kgrA9 PHE 99 H -0.23 0.83 -0.35 -0.55 8.34 8.05 2kgrA9 PHE 99 HA -0.06 0.16 0.20 -0.75 4.62 4.16 2kgrA9 PHE 99 HB2 -0.10 0.17 -0.07 -0.04 3.15 3.11 2kgrA9 PHE 99 HB3 -0.06 0.01 0.05 -0.04 3.06 3.02 2kgrA9 PHE 99 HD2 -0.11 0.10 -0.02 -0.04 7.28 7.21 2kgrA9 PHE 99 HE2 -0.07 -0.07 0.02 -0.04 7.38 7.22 2kgrA9 PHE 99 HZ -0.04 -0.10 0.04 -0.04 7.32 7.18 2kgrA9 ARG 100 H -0.02 -0.01 -0.82 -0.55 8.46 7.05 2kgrA9 ARG 100 HA 0.02 0.15 0.39 -0.75 4.34 4.15 2kgrA9 ARG 100 HB2 -0.04 -0.13 -0.07 -0.04 1.90 1.62 2kgrA9 ARG 100 HB3 -0.01 0.00 0.00 -0.04 1.80 1.75 2kgrA9 ARG 100 HG2 -0.01 0.05 -0.11 -0.04 1.67 1.55 2kgrA9 ARG 100 HG3 -0.06 0.13 -0.21 -0.04 1.67 1.48 2kgrA9 ARG 100 HD2 -0.06 0.20 -0.10 -0.04 3.22 3.22 2kgrA9 ARG 100 HD3 -0.06 -0.16 -0.07 -0.04 3.22 2.89 2kgrA9 ARG 101 H -0.03 0.23 -0.23 -0.55 8.46 7.87 2kgrA9 ARG 101 HA -0.01 0.20 0.68 -0.75 4.34 4.46 2kgrA9 ARG 101 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.85 2kgrA9 ARG 101 HB3 -0.02 0.07 -0.17 -0.04 1.80 1.65 2kgrA9 ARG 101 HG2 -0.05 -0.07 -0.04 -0.04 1.67 1.46 2kgrA9 ARG 101 HG3 -0.05 0.03 -0.07 -0.04 1.67 1.54 2kgrA9 ARG 101 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.08 2kgrA9 ARG 101 HD3 -0.03 -0.00 -0.04 -0.04 3.22 3.11 2kgrA9 VAL 102 H -0.07 0.56 0.21 -0.55 8.24 8.39 2kgrA9 VAL 102 HA -0.04 0.06 0.65 -0.75 4.13 4.04 2kgrA9 VAL 102 HB -0.18 -0.02 0.11 -0.04 2.12 1.99 2kgrA9 VAL 102 HG13 -0.09 0.00 -0.04 -0.04 0.97 0.80 2kgrA9 VAL 102 HG23 -0.09 -0.00 0.08 -0.04 0.95 0.89 2kgrA9 ARG 103 H -0.01 0.36 0.18 -0.55 8.46 8.44 2kgrA9 ARG 103 HA 0.03 0.14 0.60 -0.75 4.34 4.36 2kgrA9 ARG 103 HB2 0.03 -0.02 0.07 -0.04 1.90 1.94 2kgrA9 ARG 103 HB3 0.05 0.09 -0.20 -0.04 1.80 1.70 2kgrA9 ARG 103 HG2 0.01 0.09 -0.15 -0.04 1.67 1.57 2kgrA9 ARG 103 HG3 0.00 -0.04 -0.24 -0.04 1.67 1.35 2kgrA9 ARG 103 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 2kgrA9 ARG 103 HD3 0.01 0.00 -0.05 -0.04 3.22 3.15 2kgrA9 LEU 104 H -0.02 0.04 0.12 -0.55 8.37 7.97 2kgrA9 LEU 104 HA -0.07 0.18 0.82 -0.75 4.35 4.53 2kgrA9 LEU 104 HB2 -0.02 0.03 0.07 -0.04 1.64 1.68 2kgrA9 LEU 104 HB3 -0.01 -0.02 0.17 -0.04 1.64 1.74 2kgrA9 LEU 104 HG -0.09 0.04 -0.01 -0.04 1.64 1.55 2kgrA9 LEU 104 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 2kgrA9 LEU 104 HD23 0.06 -0.01 -0.30 -0.04 0.89 0.60 2kgrA9 GLU 105 H -0.14 0.29 0.16 -0.55 8.60 8.37 2kgrA9 GLU 105 HA -0.02 0.15 0.87 -0.75 4.29 4.54 2kgrA9 GLU 105 HB2 0.01 0.03 -0.22 -0.04 2.09 1.87 2kgrA9 GLU 105 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 2kgrA9 GLU 105 HG2 0.10 -0.05 -0.32 -0.04 2.34 2.03 2kgrA9 GLU 105 HG3 0.07 0.02 -0.06 -0.04 2.34 2.32 2kgrA9 HIS 106 H 0.07 0.21 0.04 -0.55 8.41 8.19 2kgrA9 HIS 106 HA -0.10 0.19 0.84 -0.75 4.63 4.81 2kgrA9 HIS 106 HB2 -0.01 -0.02 0.12 -0.04 3.26 3.32 2kgrA9 HIS 106 HB3 -0.03 0.02 -0.01 -0.04 3.20 3.14 2kgrA9 HIS 106 HD2 -0.08 0.02 0.03 -0.04 6.97 6.89 2kgrA9 HIS 106 HE1 -0.03 -0.01 -0.06 -0.04 7.75 7.61 2kgrA9 HIS 107 H -0.29 0.23 0.01 -0.55 8.41 7.81 2kgrA9 HIS 107 HA 0.10 0.20 0.98 -0.75 4.63 5.16 2kgrA9 HIS 107 HB2 0.08 0.01 0.01 -0.04 3.26 3.32 2kgrA9 HIS 107 HB3 0.05 0.00 -0.02 -0.04 3.20 3.19 2kgrA9 HIS 107 HD2 0.07 -0.01 -0.17 -0.04 6.97 6.81 2kgrA9 HIS 107 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 2kgrA9 HIS 108 H 0.23 0.27 0.13 -0.55 8.41 8.50 2kgrA9 HIS 108 HA 0.06 0.07 0.53 -0.75 4.63 4.54 2kgrA9 HIS 108 HB2 -0.00 0.13 -0.35 -0.04 3.26 3.00 2kgrA9 HIS 108 HB3 0.00 -0.02 -0.14 -0.04 3.20 3.00 2kgrA9 HIS 108 HD2 -0.06 0.04 0.06 -0.04 6.97 6.97 2kgrA9 HIS 108 HE1 -0.33 -0.04 -0.11 -0.04 7.75 7.22 2kgrA9 HIS 109 H -0.73 0.27 0.16 -0.55 8.41 7.57 2kgrA9 HIS 109 HA -0.01 0.12 0.57 -0.75 4.63 4.56 2kgrA9 HIS 109 HB2 0.01 0.04 0.09 -0.04 3.26 3.36 2kgrA9 HIS 109 HB3 -0.00 0.07 -0.10 -0.04 3.20 3.12 2kgrA9 HIS 109 HD2 -0.02 -0.03 -0.15 -0.04 6.97 6.72 2kgrA9 HIS 109 HE1 -0.06 -0.01 -0.11 -0.04 7.75 7.53 2kgrA9 HIS 110 H 0.24 0.15 0.13 -0.55 8.41 8.38 2kgrA9 HIS 110 HA -0.03 0.06 0.62 -0.75 4.63 4.53 2kgrA9 HIS 110 HB2 0.08 0.00 0.14 -0.04 3.26 3.45 2kgrA9 HIS 110 HB3 0.06 0.05 -0.00 -0.04 3.20 3.26 2kgrA9 HIS 110 HD2 0.09 -0.00 0.02 -0.04 6.97 7.03 2kgrA9 HIS 110 HE1 0.06 0.01 -0.02 -0.04 7.75 7.76 2kgrA9 HIS 111 H 0.05 0.15 0.11 -0.55 8.41 8.18 2kgrA9 HIS 111 HA 0.07 0.08 0.08 -0.75 4.63 4.11 2kgrA9 HIS 111 HB2 0.18 0.26 0.11 -0.04 3.26 3.78 2kgrA9 HIS 111 HB3 0.05 0.00 -0.08 -0.04 3.20 3.13 2kgrA9 HIS 111 HD2 0.06 0.01 0.04 -0.04 6.97 7.04 2kgrA9 HIS 111 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74