============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 4 0.900 24.959 5.784 13.694 -99.200 -91.000 HIS 5 0.900 20.835 11.766 12.497 -99.200 -91.000 HIS 6 0.900 23.730 13.832 5.917 -99.200 -91.000 HIS 7 0.900 22.129 10.561 2.359 -99.200 -91.000 HIS 8 0.900 29.610 9.833 4.037 -99.200 -91.000 HIS 9 0.900 29.060 2.697 2.427 -99.200 -91.000 TYR 26 0.840 -5.031 2.021 -5.319 -99.200 -91.000 HIS 27 0.900 -9.287 3.200 -13.017 -99.200 -91.000 TYR 33 0.840 -4.392 -0.728 -8.753 -99.200 -91.000 PHE 37 1.000 2.495 -0.308 -8.696 -99.200 -91.000 TRP 49 1.040 -3.905 -10.014 -1.259 -99.200 -91.000 TRP6 49 1.020 -4.420 -8.065 0.022 -99.200 -91.000 HIS 55 0.900 4.157 -9.547 7.289 -99.200 -91.000 TRP 56 1.040 -3.170 -16.528 8.976 -99.200 -91.000 TRP6 56 1.020 -2.694 -18.845 9.265 -99.200 -91.000 HIS 57 0.900 -5.202 -13.249 3.839 -99.200 -91.000 TYR 63 0.840 -13.820 -14.130 4.852 -99.200 -91.000 TYR 64 0.840 -13.569 -9.026 0.216 -99.200 -91.000 TYR 73 0.840 -2.481 -9.804 -9.055 -99.200 -91.000 TRP 84 1.040 -5.314 -2.442 2.442 -99.200 -91.000 TRP6 84 1.020 -4.583 -4.228 3.863 -99.200 -91.000 TYR 86 0.840 -2.166 -8.543 4.303 -99.200 -91.000 TRP 94 1.040 0.445 -2.021 7.984 -99.200 -91.000 TRP6 94 1.020 0.402 0.182 7.042 -99.200 -91.000 TYR 96 0.840 -1.819 3.434 2.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jfnA12 ALA 1 HA 0.10 -0.10 0.19 -0.75 4.34 3.77 1jfnA12 ALA 1 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 1jfnA12 ARG 2 H 0.03 0.11 0.10 -0.55 8.46 8.14 1jfnA12 ARG 2 HA 0.00 0.13 0.51 -0.75 4.34 4.23 1jfnA12 ARG 2 HB2 -0.00 -0.11 0.18 -0.04 1.90 1.93 1jfnA12 ARG 2 HB3 -0.01 0.04 0.04 -0.04 1.80 1.83 1jfnA12 ARG 2 HG2 -0.01 0.01 0.03 -0.04 1.67 1.66 1jfnA12 ARG 2 HG3 -0.00 0.05 -0.02 -0.04 1.67 1.66 1jfnA12 ARG 2 HD2 -0.00 -0.07 0.10 -0.04 3.22 3.21 1jfnA12 ARG 2 HD3 -0.01 0.00 0.03 -0.04 3.22 3.21 1jfnA12 ILE 3 H 0.03 0.03 0.02 -0.55 8.25 7.77 1jfnA12 ILE 3 HA -0.02 0.28 0.73 -0.75 4.18 4.42 1jfnA12 ILE 3 HB -0.12 0.06 0.14 -0.04 1.89 1.93 1jfnA12 ILE 3 HG12 -0.02 -0.11 -0.01 -0.04 1.49 1.31 1jfnA12 ILE 3 HG13 -0.00 0.05 -0.19 -0.04 1.21 1.02 1jfnA12 ILE 3 HG23 -0.06 0.02 -0.20 -0.04 0.93 0.65 1jfnA12 ILE 3 HD13 -0.05 0.01 -0.02 -0.04 0.88 0.77 1jfnA12 HIS 4 H 0.14 -0.04 -0.24 -0.55 8.41 7.73 1jfnA12 HIS 4 HA 0.02 0.14 0.63 -0.75 4.63 4.67 1jfnA12 HIS 4 HB2 0.02 -0.05 0.05 -0.04 3.26 3.24 1jfnA12 HIS 4 HB3 0.05 -0.09 0.11 -0.04 3.20 3.23 1jfnA12 HIS 4 HD2 0.03 0.05 0.03 -0.04 6.97 7.03 1jfnA12 HIS 4 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.69 1jfnA12 HIS 5 H 0.15 -0.05 -0.05 -0.55 8.41 7.93 1jfnA12 HIS 5 HA -0.19 -0.01 0.28 -0.75 4.63 3.96 1jfnA12 HIS 5 HB2 -0.02 -0.02 0.09 -0.04 3.26 3.28 1jfnA12 HIS 5 HB3 0.02 0.07 -0.09 -0.04 3.20 3.16 1jfnA12 HIS 5 HD2 -0.11 0.02 0.01 -0.04 6.97 6.85 1jfnA12 HIS 5 HE1 0.02 0.01 0.02 -0.04 7.75 7.75 1jfnA12 HIS 6 H -0.69 -0.00 0.05 -0.55 8.41 7.22 1jfnA12 HIS 6 HA -0.15 -0.09 0.38 -0.75 4.63 4.01 1jfnA12 HIS 6 HB2 -0.04 -0.11 -0.44 -0.04 3.26 2.63 1jfnA12 HIS 6 HB3 -0.06 0.28 0.05 -0.04 3.20 3.43 1jfnA12 HIS 6 HD2 -0.01 -0.04 0.01 -0.04 6.97 6.88 1jfnA12 HIS 6 HE1 -0.14 -0.02 -0.02 -0.04 7.75 7.53 1jfnA12 HIS 7 H -0.24 0.05 0.10 -0.55 8.41 7.78 1jfnA12 HIS 7 HA -0.04 0.06 0.43 -0.75 4.63 4.32 1jfnA12 HIS 7 HB2 -0.08 -0.12 0.09 -0.04 3.26 3.10 1jfnA12 HIS 7 HB3 -0.16 0.03 0.14 -0.04 3.20 3.16 1jfnA12 HIS 7 HD2 -0.48 -0.02 0.10 -0.04 6.97 6.53 1jfnA12 HIS 7 HE1 -0.07 -0.14 -0.20 -0.04 7.75 7.29 1jfnA12 HIS 8 H 0.14 0.12 0.17 -0.55 8.41 8.29 1jfnA12 HIS 8 HA -0.07 0.15 0.70 -0.75 4.63 4.66 1jfnA12 HIS 8 HB2 0.02 0.16 -0.28 -0.04 3.26 3.12 1jfnA12 HIS 8 HB3 0.05 0.04 0.03 -0.04 3.20 3.27 1jfnA12 HIS 8 HD2 0.02 0.03 -0.01 -0.04 6.97 6.96 1jfnA12 HIS 8 HE1 0.04 -0.04 0.03 -0.04 7.75 7.74 1jfnA12 HIS 9 H 0.15 -0.10 0.06 -0.55 8.41 7.97 1jfnA12 HIS 9 HA 0.00 0.16 0.43 -0.75 4.63 4.47 1jfnA12 HIS 9 HB2 0.10 0.05 -0.49 -0.04 3.26 2.89 1jfnA12 HIS 9 HB3 0.06 -0.03 0.04 -0.04 3.20 3.23 1jfnA12 HIS 9 HD2 0.06 0.11 0.13 -0.04 6.97 7.23 1jfnA12 HIS 9 HE1 0.02 -0.03 0.04 -0.04 7.75 7.74 1jfnA12 ILE 10 H 0.08 -0.03 -0.06 -0.55 8.25 7.69 1jfnA12 ILE 10 HA -0.00 0.26 0.92 -0.75 4.18 4.61 1jfnA12 ILE 10 HB 0.04 -0.17 0.18 -0.04 1.89 1.90 1jfnA12 ILE 10 HG12 0.03 0.05 -0.03 -0.04 1.49 1.50 1jfnA12 ILE 10 HG13 0.07 0.19 -0.35 -0.04 1.21 1.08 1jfnA12 ILE 10 HG23 -0.03 0.04 -0.04 -0.04 0.93 0.86 1jfnA12 ILE 10 HD13 0.09 -0.07 -0.02 -0.04 0.88 0.83 1jfnA12 GLU 11 H -0.01 -0.00 0.07 -0.55 8.60 8.11 1jfnA12 GLU 11 HA -0.04 0.24 0.88 -0.75 4.29 4.62 1jfnA12 GLU 11 HB2 -0.12 -0.07 0.18 -0.04 2.09 2.04 1jfnA12 GLU 11 HB3 -0.10 0.11 0.11 -0.04 1.99 2.07 1jfnA12 GLU 11 HG2 -0.05 0.10 -0.07 -0.04 2.34 2.27 1jfnA12 GLU 11 HG3 -0.06 -0.02 -0.04 -0.04 2.34 2.17 1jfnA12 GLY 12 H -0.17 0.18 0.21 -0.55 8.43 8.11 1jfnA12 GLY 12 HA2 0.22 0.01 0.25 -0.51 4.01 3.98 1jfnA12 GLY 12 HA3 0.03 0.19 0.62 -0.51 4.01 4.33 1jfnA12 ARG 13 H 0.07 0.13 0.13 -0.55 8.46 8.23 1jfnA12 ARG 13 HA -0.02 0.18 0.87 -0.75 4.34 4.62 1jfnA12 ARG 13 HB2 0.07 0.03 0.16 -0.04 1.90 2.12 1jfnA12 ARG 13 HB3 0.17 -0.03 -0.00 -0.04 1.80 1.90 1jfnA12 ARG 13 HG2 0.05 -0.07 -0.01 -0.04 1.67 1.60 1jfnA12 ARG 13 HG3 0.04 0.09 -0.18 -0.04 1.67 1.58 1jfnA12 ARG 13 HD2 0.09 0.02 -0.00 -0.04 3.22 3.28 1jfnA12 ARG 13 HD3 0.08 -0.03 0.00 -0.04 3.22 3.23 1jfnA12 ALA 14 H 0.01 0.19 0.15 -0.55 8.40 8.21 1jfnA12 ALA 14 HA -0.00 0.17 0.77 -0.75 4.34 4.52 1jfnA12 ALA 14 HB3 -0.01 0.01 -0.17 -0.04 1.41 1.19 1jfnA12 PRO 15 HA 0.01 0.11 0.44 -0.51 4.44 4.49 1jfnA12 PRO 15 HB2 0.00 -0.02 0.14 -0.04 2.28 2.37 1jfnA12 PRO 15 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 1jfnA12 PRO 15 HG2 -0.00 -0.12 0.14 -0.04 2.03 2.00 1jfnA12 PRO 15 HG3 -0.00 0.08 0.09 -0.04 2.03 2.16 1jfnA12 PRO 15 HD2 -0.00 0.22 0.09 -0.04 3.68 3.95 1jfnA12 PRO 15 HD3 -0.00 0.15 0.15 -0.04 3.65 3.91 1jfnA12 THR 16 H 0.00 0.06 0.05 -0.55 8.28 7.84 1jfnA12 THR 16 HA 0.00 0.24 0.86 -0.75 4.39 4.74 1jfnA12 THR 16 HB 0.00 -0.14 0.19 -0.04 4.32 4.33 1jfnA12 THR 16 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 1jfnA12 GLU 17 H -0.00 0.05 0.11 -0.55 8.60 8.21 1jfnA12 GLU 17 HA -0.00 -0.01 0.43 -0.75 4.29 3.96 1jfnA12 GLU 17 HB2 -0.00 -0.06 0.19 -0.04 2.09 2.18 1jfnA12 GLU 17 HB3 -0.00 0.08 0.15 -0.04 1.99 2.17 1jfnA12 GLU 17 HG2 -0.00 0.06 0.01 -0.04 2.34 2.37 1jfnA12 GLU 17 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.29 1jfnA12 GLN 18 H -0.00 0.11 0.27 -0.55 8.47 8.30 1jfnA12 GLN 18 HA -0.01 0.12 0.55 -0.75 4.36 4.26 1jfnA12 GLN 18 HB2 -0.02 -0.02 0.04 -0.04 2.15 2.11 1jfnA12 GLN 18 HB3 -0.01 0.08 0.01 -0.04 2.02 2.06 1jfnA12 GLN 18 HG2 -0.00 0.04 0.14 -0.04 2.40 2.54 1jfnA12 GLN 18 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.31 1jfnA12 GLN 18 HE21 -0.00 0.06 0.02 -0.04 6.97 7.00 1jfnA12 GLN 18 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 1jfnA12 SER 19 H -0.01 -0.10 -0.03 -0.55 8.46 7.78 1jfnA12 SER 19 HA -0.01 0.06 0.46 -0.75 4.49 4.25 1jfnA12 SER 19 HB2 -0.00 0.05 0.09 -0.04 3.95 4.05 1jfnA12 SER 19 HB3 -0.00 -0.11 0.13 -0.04 3.93 3.90 1jfnA12 PRO 20 HA -0.01 0.13 0.38 -0.51 4.44 4.43 1jfnA12 PRO 20 HB2 -0.00 -0.07 0.10 -0.04 2.28 2.27 1jfnA12 PRO 20 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 1jfnA12 PRO 20 HG2 0.01 0.10 0.07 -0.04 2.03 2.17 1jfnA12 PRO 20 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1jfnA12 PRO 20 HD2 -0.00 0.06 0.21 -0.04 3.68 3.91 1jfnA12 PRO 20 HD3 -0.01 0.18 0.23 -0.04 3.65 4.01 1jfnA12 GLY 21 H -0.00 0.14 0.07 -0.55 8.43 8.08 1jfnA12 GLY 21 HA2 -0.01 0.21 0.71 -0.51 4.01 4.42 1jfnA12 GLY 21 HA3 -0.01 -0.01 0.36 -0.51 4.01 3.85 1jfnA12 VAL 22 H 0.00 0.26 -0.56 -0.55 8.24 7.39 1jfnA12 VAL 22 HA -0.01 0.12 0.73 -0.75 4.13 4.22 1jfnA12 VAL 22 HB 0.01 0.05 -0.21 -0.04 2.12 1.92 1jfnA12 VAL 22 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.91 1jfnA12 VAL 22 HG23 0.03 -0.02 -0.05 -0.04 0.95 0.87 1jfnA12 GLN 23 H -0.03 0.15 -0.03 -0.55 8.47 8.00 1jfnA12 GLN 23 HA 0.01 0.11 0.64 -0.75 4.36 4.37 1jfnA12 GLN 23 HB2 -0.01 0.03 0.09 -0.04 2.15 2.23 1jfnA12 GLN 23 HB3 -0.00 0.06 -0.30 -0.04 2.02 1.74 1jfnA12 GLN 23 HG2 -0.03 -0.05 0.10 -0.04 2.40 2.38 1jfnA12 GLN 23 HG3 -0.02 0.03 0.09 -0.04 2.39 2.44 1jfnA12 GLN 23 HE21 -0.02 -0.05 -0.22 -0.04 6.97 6.64 1jfnA12 GLN 23 HE22 -0.01 0.03 -0.18 -0.04 7.69 7.48 1jfnA12 ASP 24 H -0.03 0.14 0.11 -0.55 8.40 8.07 1jfnA12 ASP 24 HA -0.20 -0.01 0.42 -0.75 4.63 4.09 1jfnA12 ASP 24 HB2 -0.20 -0.03 0.23 -0.04 2.71 2.66 1jfnA12 ASP 24 HB3 -0.16 0.04 0.06 -0.04 2.70 2.60 1jfnA12 CYS 25 H -0.16 0.14 0.19 -0.55 8.50 8.12 1jfnA12 CYS 25 HA -0.09 -0.21 0.59 -0.75 4.58 4.12 1jfnA12 CYS 25 HB2 -0.02 0.18 0.19 -0.04 2.97 3.28 1jfnA12 CYS 25 HB3 -0.05 0.09 -0.43 -0.04 2.97 2.55 1jfnA12 TYR 26 H 0.08 0.37 0.15 -0.55 8.29 8.34 1jfnA12 TYR 26 HA 0.14 0.22 0.68 -0.75 4.56 4.84 1jfnA12 TYR 26 HB2 -0.04 0.10 -0.53 -0.04 3.06 2.55 1jfnA12 TYR 26 HB3 0.02 -0.39 -0.01 -0.04 2.98 2.55 1jfnA12 TYR 26 HD2 -0.11 -0.01 -0.23 -0.04 7.15 6.76 1jfnA12 TYR 26 HE2 -0.42 0.08 -0.15 -0.04 6.85 6.32 1jfnA12 HIS 27 H 0.42 -0.07 -0.00 -0.55 8.41 8.21 1jfnA12 HIS 27 HA 0.11 0.24 0.73 -0.75 4.63 4.95 1jfnA12 HIS 27 HB2 0.22 -0.10 -0.46 -0.04 3.26 2.89 1jfnA12 HIS 27 HB3 0.09 0.04 -0.03 -0.04 3.20 3.26 1jfnA12 HIS 27 HD2 0.12 -0.05 -0.21 -0.04 6.97 6.78 1jfnA12 HIS 27 HE1 0.02 -0.01 0.04 -0.04 7.75 7.75 1jfnA12 GLY 28 H 0.11 -0.05 -0.04 -0.55 8.43 7.90 1jfnA12 GLY 28 HA2 0.02 0.17 0.33 -0.51 4.01 4.02 1jfnA12 GLY 28 HA3 0.04 0.05 0.55 -0.51 4.01 4.14 1jfnA12 ASP 29 H -0.05 -0.05 0.11 -0.55 8.40 7.86 1jfnA12 ASP 29 HA -0.19 0.40 1.03 -0.75 4.63 5.12 1jfnA12 ASP 29 HB2 -0.07 -0.12 0.21 -0.04 2.71 2.69 1jfnA12 ASP 29 HB3 -0.08 0.34 0.28 -0.04 2.70 3.19 1jfnA12 GLY 30 H -0.49 -0.02 -0.11 -0.55 8.43 7.25 1jfnA12 GLY 30 HA2 -0.67 0.02 0.23 -0.51 4.01 3.08 1jfnA12 GLY 30 HA3 -0.38 0.29 0.42 -0.51 4.01 3.83 1jfnA12 GLN 31 H -0.09 -0.15 -0.87 -0.55 8.47 6.81 1jfnA12 GLN 31 HA -0.04 0.23 0.66 -0.75 4.36 4.45 1jfnA12 GLN 31 HB2 -0.02 -0.12 0.04 -0.04 2.15 2.01 1jfnA12 GLN 31 HB3 -0.04 0.08 0.03 -0.04 2.02 2.05 1jfnA12 GLN 31 HG2 -0.07 0.08 -0.15 -0.04 2.40 2.23 1jfnA12 GLN 31 HG3 -0.06 0.03 0.02 -0.04 2.39 2.34 1jfnA12 GLN 31 HE21 -0.03 0.12 0.08 -0.04 6.97 7.10 1jfnA12 GLN 31 HE22 -0.01 -0.04 0.04 -0.04 7.69 7.63 1jfnA12 SER 32 H 0.03 -0.22 -0.05 -0.55 8.46 7.67 1jfnA12 SER 32 HA 0.04 0.22 0.40 -0.75 4.49 4.40 1jfnA12 SER 32 HB2 0.16 -0.22 -0.53 -0.04 3.95 3.32 1jfnA12 SER 32 HB3 0.10 0.12 0.05 -0.04 3.93 4.17 1jfnA12 TYR 33 H 0.23 -0.09 -0.94 -0.55 8.29 6.93 1jfnA12 TYR 33 HA 0.22 -0.06 0.24 -0.75 4.56 4.20 1jfnA12 TYR 33 HB2 0.40 -0.29 -0.06 -0.04 3.06 3.07 1jfnA12 TYR 33 HB3 0.18 0.25 -0.01 -0.04 2.98 3.36 1jfnA12 TYR 33 HD2 0.24 0.06 -0.06 -0.04 7.15 7.34 1jfnA12 TYR 33 HE2 -0.01 -0.05 -0.07 -0.04 6.85 6.67 1jfnA12 ARG 34 H -0.23 0.11 0.12 -0.55 8.46 7.91 1jfnA12 ARG 34 HA -0.16 0.20 0.81 -0.75 4.34 4.44 1jfnA12 ARG 34 HB2 -0.30 -0.01 0.19 -0.04 1.90 1.73 1jfnA12 ARG 34 HB3 -0.19 -0.04 0.08 -0.04 1.80 1.61 1jfnA12 ARG 34 HG2 -0.10 0.09 -0.07 -0.04 1.67 1.56 1jfnA12 ARG 34 HG3 -0.15 0.06 -0.05 -0.04 1.67 1.49 1jfnA12 ARG 34 HD2 -0.12 -0.04 0.01 -0.04 3.22 3.02 1jfnA12 ARG 34 HD3 -0.08 -0.02 -0.01 -0.04 3.22 3.07 1jfnA12 GLY 35 H -0.23 0.39 0.13 -0.55 8.43 8.18 1jfnA12 GLY 35 HA2 -0.19 0.03 0.27 -0.51 4.01 3.61 1jfnA12 GLY 35 HA3 -0.36 0.07 0.58 -0.51 4.01 3.80 1jfnA12 SER 36 H -0.22 0.17 0.01 -0.55 8.46 7.87 1jfnA12 SER 36 HA -0.80 0.22 0.75 -0.75 4.49 3.90 1jfnA12 SER 36 HB2 -1.32 -0.03 0.19 -0.04 3.95 2.75 1jfnA12 SER 36 HB3 -1.00 0.10 -0.14 -0.04 3.93 2.84 1jfnA12 PHE 37 H 0.18 0.26 -0.10 -0.55 8.34 8.12 1jfnA12 PHE 37 HA -0.05 0.17 0.62 -0.75 4.62 4.60 1jfnA12 PHE 37 HB2 0.11 0.00 0.08 -0.04 3.15 3.30 1jfnA12 PHE 37 HB3 0.21 0.06 0.18 -0.04 3.06 3.47 1jfnA12 PHE 37 HD2 -0.10 0.03 0.00 -0.04 7.28 7.18 1jfnA12 PHE 37 HE2 -0.06 0.05 -0.05 -0.04 7.38 7.28 1jfnA12 PHE 37 HZ -0.04 0.04 -0.00 -0.04 7.32 7.28 1jfnA12 SER 38 H -0.09 0.45 -0.23 -0.55 8.46 8.03 1jfnA12 SER 38 HA -0.15 0.11 0.31 -0.75 4.49 4.01 1jfnA12 SER 38 HB2 -0.00 -0.08 -0.18 -0.04 3.95 3.66 1jfnA12 SER 38 HB3 -0.07 0.02 0.07 -0.04 3.93 3.91 1jfnA12 THR 39 H -0.88 0.76 -0.39 -0.55 8.28 7.21 1jfnA12 THR 39 HA -0.31 0.36 0.97 -0.75 4.39 4.65 1jfnA12 THR 39 HB -1.64 -0.10 0.03 -0.04 4.32 2.57 1jfnA12 THR 39 HG23 -0.14 0.07 -0.03 -0.04 1.22 1.07 1jfnA12 THR 40 H -0.17 0.62 -0.12 -0.55 8.28 8.06 1jfnA12 THR 40 HA -0.07 0.27 0.52 -0.75 4.39 4.35 1jfnA12 THR 40 HB -0.01 -0.05 -0.08 -0.04 4.32 4.14 1jfnA12 THR 40 HG23 -0.08 0.03 -0.40 -0.04 1.22 0.73 1jfnA12 VAL 41 H 0.07 1.18 0.19 -0.55 8.24 9.13 1jfnA12 VAL 41 HA 0.05 0.04 0.12 -0.75 4.13 3.58 1jfnA12 VAL 41 HB 0.08 -0.12 0.09 -0.04 2.12 2.13 1jfnA12 VAL 41 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 1jfnA12 VAL 41 HG23 0.18 -0.01 -0.31 -0.04 0.95 0.78 1jfnA12 THR 42 H -0.01 0.05 -0.27 -0.55 8.28 7.50 1jfnA12 THR 42 HA -0.02 0.09 0.33 -0.75 4.39 4.03 1jfnA12 THR 42 HB -0.04 -0.12 -0.04 -0.04 4.32 4.07 1jfnA12 THR 42 HG23 -0.04 0.02 0.01 -0.04 1.22 1.16 1jfnA12 GLY 43 H -0.03 0.58 -0.79 -0.55 8.43 7.64 1jfnA12 GLY 43 HA2 -0.03 0.02 0.28 -0.51 4.01 3.78 1jfnA12 GLY 43 HA3 -0.02 0.14 0.77 -0.51 4.01 4.38 1jfnA12 ARG 44 H -0.05 -0.08 -0.32 -0.55 8.46 7.45 1jfnA12 ARG 44 HA -0.05 0.13 0.38 -0.75 4.34 4.05 1jfnA12 ARG 44 HB2 -0.05 -0.02 -0.02 -0.04 1.90 1.77 1jfnA12 ARG 44 HB3 -0.06 0.03 -0.03 -0.04 1.80 1.69 1jfnA12 ARG 44 HG2 -0.04 -0.01 0.12 -0.04 1.67 1.70 1jfnA12 ARG 44 HG3 -0.04 0.05 -0.02 -0.04 1.67 1.63 1jfnA12 ARG 44 HD2 -0.05 0.05 0.03 -0.04 3.22 3.22 1jfnA12 ARG 44 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.13 1jfnA12 THR 45 H -0.06 0.10 0.17 -0.55 8.28 7.94 1jfnA12 THR 45 HA -0.14 0.42 1.10 -0.75 4.39 5.02 1jfnA12 THR 45 HB -0.05 -0.11 0.11 -0.04 4.32 4.23 1jfnA12 THR 45 HG23 -0.07 0.08 0.05 -0.04 1.22 1.24 1jfnA12 CYS 46 H -0.16 0.51 0.13 -0.55 8.50 8.43 1jfnA12 CYS 46 HA -0.16 0.31 0.57 -0.75 4.58 4.55 1jfnA12 CYS 46 HB2 -0.27 -0.05 -0.11 -0.04 2.97 2.51 1jfnA12 CYS 46 HB3 -0.23 0.03 0.01 -0.04 2.97 2.73 1jfnA12 GLN 47 H -0.17 0.25 -0.67 -0.55 8.47 7.34 1jfnA12 GLN 47 HA -0.08 0.05 0.50 -0.75 4.36 4.07 1jfnA12 GLN 47 HB2 0.04 0.18 -0.84 -0.04 2.15 1.49 1jfnA12 GLN 47 HB3 0.03 -0.09 -0.27 -0.04 2.02 1.65 1jfnA12 GLN 47 HG2 0.08 -0.02 -0.11 -0.04 2.40 2.30 1jfnA12 GLN 47 HG3 -0.05 0.32 -0.45 -0.04 2.39 2.17 1jfnA12 GLN 47 HE21 0.03 0.09 -0.04 -0.04 6.97 7.01 1jfnA12 GLN 47 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.65 1jfnA12 SER 48 H -0.09 0.09 0.02 -0.55 8.46 7.93 1jfnA12 SER 48 HA -0.12 0.12 -0.59 -0.75 4.49 3.15 1jfnA12 SER 48 HB2 -0.08 0.01 -0.05 -0.04 3.95 3.79 1jfnA12 SER 48 HB3 -0.04 -0.06 -0.08 -0.04 3.93 3.71 1jfnA12 TRP 49 H 0.10 0.53 0.21 -0.55 7.97 8.26 1jfnA12 TRP 49 HA -0.00 0.14 0.46 -0.75 4.62 4.46 1jfnA12 TRP 49 HB2 -0.08 -0.05 0.19 -0.04 3.23 3.25 1jfnA12 TRP 49 HB3 -0.01 -0.11 0.09 -0.04 3.23 3.15 1jfnA12 TRP 49 HD1 -0.05 0.36 0.08 -0.04 7.22 7.57 1jfnA12 TRP 49 HE1 -0.03 0.32 -0.21 -0.04 10.20 10.23 1jfnA12 TRP 49 HE3 0.31 -0.10 -0.00 -0.04 7.59 7.76 1jfnA12 TRP 49 HZ2 -0.38 -0.03 0.13 -0.04 7.44 7.12 1jfnA12 TRP 49 HZ3 -0.82 -0.02 -0.05 -0.04 7.13 6.20 1jfnA12 TRP 49 HH2 -1.39 0.21 0.02 -0.04 7.19 5.99 1jfnA12 SER 50 H -0.02 0.05 -0.27 -0.55 8.46 7.67 1jfnA12 SER 50 HA -0.13 0.10 0.37 -0.75 4.49 4.07 1jfnA12 SER 50 HB2 0.01 -0.06 0.08 -0.04 3.95 3.94 1jfnA12 SER 50 HB3 -0.06 -0.02 -0.02 -0.04 3.93 3.79 1jfnA12 SER 51 H -0.23 0.37 -1.07 -0.55 8.46 6.99 1jfnA12 SER 51 HA -0.17 -0.07 0.37 -0.75 4.49 3.86 1jfnA12 SER 51 HB2 -0.08 -0.10 -0.14 -0.04 3.95 3.58 1jfnA12 SER 51 HB3 -0.09 -0.10 -0.05 -0.04 3.93 3.65 1jfnA12 MET 52 H -0.25 0.05 0.16 -0.55 8.47 7.90 1jfnA12 MET 52 HA -0.61 0.16 0.79 -0.75 4.52 4.10 1jfnA12 MET 52 HB2 -0.47 -0.02 -0.00 -0.04 2.15 1.62 1jfnA12 MET 52 HB3 -2.12 0.02 0.10 -0.04 2.03 -0.01 1jfnA12 MET 52 HG2 -0.73 0.00 -0.96 -0.04 2.63 0.91 1jfnA12 MET 52 HG3 -0.49 -0.00 -0.02 -0.04 2.56 2.00 1jfnA12 MET 52 HE3 -1.35 -0.00 -0.06 -0.04 2.10 0.65 1jfnA12 THR 53 H -0.10 -0.09 -0.01 -0.55 8.28 7.53 1jfnA12 THR 53 HA 0.04 0.16 0.67 -0.75 4.39 4.51 1jfnA12 THR 53 HB -0.04 0.05 0.04 -0.04 4.32 4.32 1jfnA12 THR 53 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 1jfnA12 PRO 54 HA -0.22 0.12 0.43 -0.51 4.44 4.26 1jfnA12 PRO 54 HB2 -1.23 0.11 0.07 -0.04 2.28 1.19 1jfnA12 PRO 54 HB3 -0.26 0.00 0.03 -0.04 2.02 1.75 1jfnA12 PRO 54 HG2 -0.07 0.01 -0.02 -0.04 2.03 1.91 1jfnA12 PRO 54 HG3 -0.06 0.09 -0.02 -0.04 2.03 2.00 1jfnA12 PRO 54 HD2 -0.08 -0.18 0.01 -0.04 3.68 3.39 1jfnA12 PRO 54 HD3 -0.07 0.13 0.12 -0.04 3.65 3.78 1jfnA12 HIS 55 H -0.47 0.12 -0.06 -0.55 8.41 7.45 1jfnA12 HIS 55 HA 0.07 0.17 0.71 -0.75 4.63 4.83 1jfnA12 HIS 55 HB2 -0.12 -0.05 0.23 -0.04 3.26 3.29 1jfnA12 HIS 55 HB3 0.05 0.01 0.11 -0.04 3.20 3.33 1jfnA12 HIS 55 HD2 0.07 -0.07 -0.07 -0.04 6.97 6.85 1jfnA12 HIS 55 HE1 0.01 0.13 -0.12 -0.04 7.75 7.72 1jfnA12 TRP 56 H 0.25 0.28 -0.26 -0.55 7.97 7.70 1jfnA12 TRP 56 HA 0.03 0.32 0.38 -0.75 4.62 4.59 1jfnA12 TRP 56 HB2 0.01 0.10 0.02 -0.04 3.23 3.33 1jfnA12 TRP 56 HB3 0.03 -0.06 0.06 -0.04 3.23 3.21 1jfnA12 TRP 56 HD1 0.10 0.03 -0.50 -0.04 7.22 6.81 1jfnA12 TRP 56 HE1 0.10 0.01 0.09 -0.04 10.20 10.36 1jfnA12 TRP 56 HE3 0.02 0.26 0.14 -0.04 7.59 7.96 1jfnA12 TRP 56 HZ2 0.07 -0.04 0.01 -0.04 7.44 7.44 1jfnA12 TRP 56 HZ3 0.02 -0.02 0.04 -0.04 7.13 7.13 1jfnA12 TRP 56 HH2 0.04 -0.05 0.01 -0.04 7.19 7.15 1jfnA12 HIS 57 H 0.13 0.28 0.26 -0.55 8.41 8.53 1jfnA12 HIS 57 HA 0.21 0.19 0.88 -0.75 4.63 5.16 1jfnA12 HIS 57 HB2 0.18 -0.07 0.16 -0.04 3.26 3.49 1jfnA12 HIS 57 HB3 -0.15 0.18 0.13 -0.04 3.20 3.31 1jfnA12 HIS 57 HD2 0.97 0.07 0.01 -0.04 6.97 7.98 1jfnA12 HIS 57 HE1 0.18 -0.06 -0.15 -0.04 7.75 7.68 1jfnA12 GLN 58 H -0.18 0.09 0.14 -0.55 8.47 7.97 1jfnA12 GLN 58 HA -0.09 0.10 0.53 -0.75 4.36 4.15 1jfnA12 GLN 58 HB2 0.01 -0.01 0.18 -0.04 2.15 2.29 1jfnA12 GLN 58 HB3 0.18 0.17 -0.27 -0.04 2.02 2.07 1jfnA12 GLN 58 HG2 -0.04 -0.01 -0.16 -0.04 2.40 2.15 1jfnA12 GLN 58 HG3 -0.06 0.01 -0.03 -0.04 2.39 2.27 1jfnA12 GLN 58 HE21 0.10 -0.02 -0.06 -0.04 6.97 6.95 1jfnA12 GLN 58 HE22 0.10 0.07 -0.06 -0.04 7.69 7.76 1jfnA12 ARG 59 H -1.00 0.08 0.14 -0.55 8.46 7.12 1jfnA12 ARG 59 HA -0.19 0.24 0.83 -0.75 4.34 4.46 1jfnA12 ARG 59 HB2 0.29 -0.06 0.05 -0.04 1.90 2.14 1jfnA12 ARG 59 HB3 0.22 0.11 0.21 -0.04 1.80 2.29 1jfnA12 ARG 59 HG2 -0.22 0.32 -0.33 -0.04 1.67 1.40 1jfnA12 ARG 59 HG3 0.07 -0.10 -0.22 -0.04 1.67 1.39 1jfnA12 ARG 59 HD2 0.12 -0.01 0.01 -0.04 3.22 3.31 1jfnA12 ARG 59 HD3 0.08 0.06 0.08 -0.04 3.22 3.39 1jfnA12 THR 60 H 0.10 0.07 -0.01 -0.55 8.28 7.89 1jfnA12 THR 60 HA 0.35 0.11 0.36 -0.75 4.39 4.46 1jfnA12 THR 60 HB 0.65 0.13 0.02 -0.04 4.32 5.08 1jfnA12 THR 60 HG23 0.27 0.00 -0.13 -0.04 1.22 1.32 1jfnA12 THR 61 H 0.00 0.20 0.19 -0.55 8.28 8.13 1jfnA12 THR 61 HA 0.09 0.15 0.51 -0.75 4.39 4.38 1jfnA12 THR 61 HB -0.12 -0.10 0.20 -0.04 4.32 4.27 1jfnA12 THR 61 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1jfnA12 GLU 62 H 0.15 -0.06 -0.59 -0.55 8.60 7.55 1jfnA12 GLU 62 HA 0.04 0.11 0.34 -0.75 4.29 4.02 1jfnA12 GLU 62 HB2 0.10 -0.08 0.02 -0.04 2.09 2.10 1jfnA12 GLU 62 HB3 0.15 0.02 -0.10 -0.04 1.99 2.02 1jfnA12 GLU 62 HG2 0.05 0.00 -0.04 -0.04 2.34 2.31 1jfnA12 GLU 62 HG3 -0.02 0.06 -0.07 -0.04 2.34 2.27 1jfnA12 TYR 63 H 0.27 0.30 -0.52 -0.55 8.29 7.78 1jfnA12 TYR 63 HA -0.11 0.08 0.43 -0.75 4.56 4.21 1jfnA12 TYR 63 HB2 0.00 -0.02 -0.07 -0.04 3.06 2.93 1jfnA12 TYR 63 HB3 -0.47 0.03 -0.02 -0.04 2.98 2.48 1jfnA12 TYR 63 HD2 -0.13 -0.08 -0.03 -0.04 7.15 6.87 1jfnA12 TYR 63 HE2 -0.03 -0.03 0.01 -0.04 6.85 6.76 1jfnA12 TYR 64 H 0.19 0.26 -0.73 -0.55 8.29 7.45 1jfnA12 TYR 64 HA 0.03 0.24 0.90 -0.75 4.56 4.97 1jfnA12 TYR 64 HB2 -0.02 -0.13 0.18 -0.04 3.06 3.05 1jfnA12 TYR 64 HB3 -0.01 -0.09 -0.07 -0.04 2.98 2.77 1jfnA12 TYR 64 HD2 0.01 0.07 -0.03 -0.04 7.15 7.16 1jfnA12 TYR 64 HE2 0.01 0.04 0.04 -0.04 6.85 6.89 1jfnA12 PRO 65 HA 0.02 0.12 0.41 -0.51 4.44 4.48 1jfnA12 PRO 65 HB2 0.02 0.02 0.06 -0.04 2.28 2.33 1jfnA12 PRO 65 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1jfnA12 PRO 65 HG2 0.05 0.03 -0.01 -0.04 2.03 2.05 1jfnA12 PRO 65 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1jfnA12 PRO 65 HD2 0.13 0.08 0.19 -0.04 3.68 4.04 1jfnA12 PRO 65 HD3 -0.01 0.24 0.14 -0.04 3.65 3.98 1jfnA12 ASN 66 H 0.11 0.02 -0.71 -0.55 8.53 7.40 1jfnA12 ASN 66 HA 0.02 0.11 0.48 -0.75 4.76 4.61 1jfnA12 ASN 66 HB2 0.03 -0.06 -0.39 -0.04 2.88 2.42 1jfnA12 ASN 66 HB3 0.02 0.02 0.12 -0.04 2.79 2.92 1jfnA12 ASN 66 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 1jfnA12 ASN 66 HD22 0.00 -0.02 0.00 -0.04 7.74 7.68 1jfnA12 GLY 67 H 0.04 0.28 -0.02 -0.55 8.43 8.19 1jfnA12 GLY 67 HA2 -0.14 0.19 0.60 -0.51 4.01 4.15 1jfnA12 GLY 67 HA3 -0.10 -0.07 0.41 -0.51 4.01 3.73 1jfnA12 GLY 68 H -0.04 0.06 0.10 -0.55 8.43 8.00 1jfnA12 GLY 68 HA2 -0.02 -0.01 0.28 -0.51 4.01 3.75 1jfnA12 GLY 68 HA3 0.02 0.28 0.63 -0.51 4.01 4.43 1jfnA12 LEU 69 H -0.14 -0.07 -0.14 -0.55 8.37 7.48 1jfnA12 LEU 69 HA 0.06 0.24 0.31 -0.75 4.35 4.20 1jfnA12 LEU 69 HB2 -0.40 -0.29 0.21 -0.04 1.64 1.13 1jfnA12 LEU 69 HB3 -1.50 0.11 0.11 -0.04 1.64 0.32 1jfnA12 LEU 69 HG -0.38 -0.16 -0.09 -0.04 1.64 0.97 1jfnA12 LEU 69 HD13 -1.23 -0.02 -0.06 -0.04 0.93 -0.41 1jfnA12 LEU 69 HD23 -0.37 0.08 -0.22 -0.04 0.89 0.34 1jfnA12 THR 70 H -0.29 0.76 -0.18 -0.55 8.28 8.03 1jfnA12 THR 70 HA -0.19 -0.04 0.41 -0.75 4.39 3.82 1jfnA12 THR 70 HB -1.71 0.05 0.14 -0.04 4.32 2.76 1jfnA12 THR 70 HG23 -0.31 -0.02 -0.03 -0.04 1.22 0.82 1jfnA12 ARG 71 H -0.06 0.09 0.22 -0.55 8.46 8.15 1jfnA12 ARG 71 HA -0.00 0.01 0.38 -0.75 4.34 3.97 1jfnA12 ARG 71 HB2 -0.09 -0.01 -0.31 -0.04 1.90 1.45 1jfnA12 ARG 71 HB3 0.09 0.12 0.20 -0.04 1.80 2.17 1jfnA12 ARG 71 HG2 0.03 -0.06 0.12 -0.04 1.67 1.73 1jfnA12 ARG 71 HG3 -0.01 0.00 0.11 -0.04 1.67 1.73 1jfnA12 ARG 71 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 1jfnA12 ARG 71 HD3 0.03 0.04 0.02 -0.04 3.22 3.28 1jfnA12 ASN 72 H 0.07 0.16 0.09 -0.55 8.53 8.31 1jfnA12 ASN 72 HA -0.32 0.14 0.15 -0.75 4.76 3.97 1jfnA12 ASN 72 HB2 -0.18 -0.02 -0.54 -0.04 2.88 2.09 1jfnA12 ASN 72 HB3 -0.12 -0.23 -0.45 -0.04 2.79 1.94 1jfnA12 ASN 72 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 1jfnA12 ASN 72 HD22 -0.03 -0.05 0.04 -0.04 7.74 7.66 1jfnA12 TYR 73 H 0.43 0.37 -0.69 -0.55 8.29 7.84 1jfnA12 TYR 73 HA 0.10 -0.15 0.22 -0.75 4.56 3.98 1jfnA12 TYR 73 HB2 0.28 -0.09 -0.19 -0.04 3.06 3.02 1jfnA12 TYR 73 HB3 0.19 0.09 -0.13 -0.04 2.98 3.10 1jfnA12 TYR 73 HD2 0.06 0.04 0.13 -0.04 7.15 7.33 1jfnA12 TYR 73 HE2 0.02 -0.03 0.02 -0.04 6.85 6.82 1jfnA12 CYS 74 H 0.06 -0.09 -0.17 -0.55 8.50 7.76 1jfnA12 CYS 74 HA 0.01 0.09 0.47 -0.75 4.58 4.39 1jfnA12 CYS 74 HB2 -0.12 -0.05 0.01 -0.04 2.97 2.76 1jfnA12 CYS 74 HB3 0.09 -0.15 -0.18 -0.04 2.97 2.69 1jfnA12 ARG 75 H 0.22 0.24 0.23 -0.55 8.46 8.60 1jfnA12 ARG 75 HA 0.19 0.16 0.71 -0.75 4.34 4.64 1jfnA12 ARG 75 HB2 -0.06 -0.00 -0.13 -0.04 1.90 1.67 1jfnA12 ARG 75 HB3 -0.18 -0.17 0.13 -0.04 1.80 1.54 1jfnA12 ARG 75 HG2 0.23 0.24 -0.02 -0.04 1.67 2.08 1jfnA12 ARG 75 HG3 0.12 -0.10 -0.40 -0.04 1.67 1.25 1jfnA12 ARG 75 HD2 -0.14 -0.15 -0.00 -0.04 3.22 2.89 1jfnA12 ARG 75 HD3 0.05 0.15 0.13 -0.04 3.22 3.50 1jfnA12 ASN 76 H -0.08 0.21 0.01 -0.55 8.53 8.12 1jfnA12 ASN 76 HA 0.41 0.16 0.70 -0.75 4.76 5.28 1jfnA12 ASN 76 HB2 0.02 0.33 -0.05 -0.04 2.88 3.14 1jfnA12 ASN 76 HB3 -0.06 -0.08 0.21 -0.04 2.79 2.82 1jfnA12 ASN 76 HD21 -0.04 0.05 0.24 -0.04 7.03 7.24 1jfnA12 ASN 76 HD22 -0.03 0.14 -0.09 -0.04 7.74 7.72 1jfnA12 PRO 77 HA -0.22 0.14 0.52 -0.51 4.44 4.37 1jfnA12 PRO 77 HB2 -0.23 0.10 0.22 -0.04 2.28 2.33 1jfnA12 PRO 77 HB3 -0.73 0.01 0.10 -0.04 2.02 1.35 1jfnA12 PRO 77 HG2 -0.21 0.03 -0.04 -0.04 2.03 1.78 1jfnA12 PRO 77 HG3 -0.95 0.01 0.00 -0.04 2.03 1.05 1jfnA12 PRO 77 HD2 0.22 0.16 -0.06 -0.04 3.68 3.96 1jfnA12 PRO 77 HD3 -0.35 0.04 -0.09 -0.04 3.65 3.20 1jfnA12 ASP 78 H 0.23 0.19 -0.80 -0.55 8.40 7.48 1jfnA12 ASP 78 HA 0.04 0.25 0.79 -0.75 4.63 4.96 1jfnA12 ASP 78 HB2 0.13 0.04 -0.22 -0.04 2.71 2.62 1jfnA12 ASP 78 HB3 -0.59 -0.07 -0.08 -0.04 2.70 1.92 1jfnA12 ALA 79 H 0.01 0.22 -0.01 -0.55 8.40 8.07 1jfnA12 ALA 79 HA -0.03 0.03 0.33 -0.75 4.34 3.92 1jfnA12 ALA 79 HB3 -0.05 -0.02 -0.20 -0.04 1.41 1.10 1jfnA12 GLU 80 H -0.16 -0.15 -0.75 -0.55 8.60 6.99 1jfnA12 GLU 80 HA -0.15 0.09 0.35 -0.75 4.29 3.83 1jfnA12 GLU 80 HB2 -0.62 0.02 -0.11 -0.04 2.09 1.34 1jfnA12 GLU 80 HB3 -0.24 -0.02 -0.23 -0.04 1.99 1.47 1jfnA12 GLU 80 HG2 -0.12 -0.05 -0.05 -0.04 2.34 2.08 1jfnA12 GLU 80 HG3 -0.18 0.03 0.04 -0.04 2.34 2.20 1jfnA12 ILE 81 H -0.04 0.09 0.06 -0.55 8.25 7.81 1jfnA12 ILE 81 HA -0.05 0.06 0.36 -0.75 4.18 3.80 1jfnA12 ILE 81 HB 0.04 0.03 0.14 -0.04 1.89 2.07 1jfnA12 ILE 81 HG12 -0.08 0.03 -0.37 -0.04 1.49 1.02 1jfnA12 ILE 81 HG13 0.01 0.01 0.01 -0.04 1.21 1.20 1jfnA12 ILE 81 HG23 -0.01 0.00 0.04 -0.04 0.93 0.93 1jfnA12 ILE 81 HD13 0.11 0.01 0.05 -0.04 0.88 1.00 1jfnA12 SER 82 H -0.17 0.04 -0.30 -0.55 8.46 7.48 1jfnA12 SER 82 HA -0.25 0.23 -0.09 -0.75 4.49 3.62 1jfnA12 SER 82 HB2 -0.47 0.11 -0.06 -0.04 3.95 3.48 1jfnA12 SER 82 HB3 -0.47 0.02 -0.33 -0.04 3.93 3.10 1jfnA12 PRO 83 HA 0.23 0.13 0.43 -0.51 4.44 4.72 1jfnA12 PRO 83 HB2 -0.04 -0.15 0.34 -0.04 2.28 2.39 1jfnA12 PRO 83 HB3 0.19 0.25 0.19 -0.04 2.02 2.61 1jfnA12 PRO 83 HG2 -0.49 -0.03 0.18 -0.04 2.03 1.64 1jfnA12 PRO 83 HG3 0.13 0.17 0.14 -0.04 2.03 2.43 1jfnA12 PRO 83 HD2 -0.16 -0.12 0.08 -0.04 3.68 3.44 1jfnA12 PRO 83 HD3 0.05 0.16 0.01 -0.04 3.65 3.83 1jfnA12 TRP 84 H -0.04 0.56 0.30 -0.55 7.97 8.24 1jfnA12 TRP 84 HA 0.02 0.08 0.55 -0.75 4.62 4.52 1jfnA12 TRP 84 HB2 -0.15 -0.02 -0.05 -0.04 3.23 2.96 1jfnA12 TRP 84 HB3 -0.43 -0.13 -0.70 -0.04 3.23 1.93 1jfnA12 TRP 84 HD1 -0.13 0.03 -0.05 -0.04 7.22 7.03 1jfnA12 TRP 84 HE1 -0.02 -0.27 -0.13 -0.04 10.20 9.74 1jfnA12 TRP 84 HE3 -0.09 -0.01 -0.27 -0.04 7.59 7.18 1jfnA12 TRP 84 HZ2 0.22 0.01 -0.18 -0.04 7.44 7.44 1jfnA12 TRP 84 HZ3 0.21 0.03 -0.14 -0.04 7.13 7.18 1jfnA12 TRP 84 HH2 0.45 0.01 -0.08 -0.04 7.19 7.53 1jfnA12 CYS 85 H 0.16 0.48 0.22 -0.55 8.50 8.81 1jfnA12 CYS 85 HA -1.59 0.06 0.63 -0.75 4.58 2.93 1jfnA12 CYS 85 HB2 -0.40 -0.03 -0.40 -0.04 2.97 2.10 1jfnA12 CYS 85 HB3 -0.35 0.01 -0.06 -0.04 2.97 2.53 1jfnA12 TYR 86 H -1.60 0.14 0.14 -0.55 8.29 6.41 1jfnA12 TYR 86 HA 0.01 0.16 0.53 -0.75 4.56 4.51 1jfnA12 TYR 86 HB2 -0.34 0.02 0.04 -0.04 3.06 2.74 1jfnA12 TYR 86 HB3 -0.09 0.10 0.21 -0.04 2.98 3.16 1jfnA12 TYR 86 HD2 -0.07 0.09 -0.01 -0.04 7.15 7.12 1jfnA12 TYR 86 HE2 0.71 -0.06 0.02 -0.04 6.85 7.48 1jfnA12 THR 87 H -0.19 0.41 0.18 -0.55 8.28 8.13 1jfnA12 THR 87 HA -0.08 0.24 0.95 -0.75 4.39 4.75 1jfnA12 THR 87 HB -0.04 -0.14 0.03 -0.04 4.32 4.13 1jfnA12 THR 87 HG23 -0.07 -0.00 -0.20 -0.04 1.22 0.91 1jfnA12 MET 88 H -0.04 0.65 0.07 -0.55 8.47 8.60 1jfnA12 MET 88 HA 0.01 -0.04 0.29 -0.75 4.52 4.03 1jfnA12 MET 88 HB2 -0.04 0.20 -0.09 -0.04 2.15 2.17 1jfnA12 MET 88 HB3 -0.02 -0.03 -0.03 -0.04 2.03 1.92 1jfnA12 MET 88 HG2 -0.02 -0.08 0.10 -0.04 2.63 2.59 1jfnA12 MET 88 HG3 -0.04 0.13 0.00 -0.04 2.56 2.61 1jfnA12 MET 88 HE3 -0.02 -0.02 0.04 -0.04 2.10 2.06 1jfnA12 ASP 89 H 0.05 0.01 -0.82 -0.55 8.40 7.08 1jfnA12 ASP 89 HA 0.04 0.26 0.94 -0.75 4.63 5.11 1jfnA12 ASP 89 HB2 0.01 -0.03 0.04 -0.04 2.71 2.69 1jfnA12 ASP 89 HB3 0.02 -0.11 -0.00 -0.04 2.70 2.57 1jfnA12 PRO 90 HA -0.06 0.13 0.38 -0.51 4.44 4.39 1jfnA12 PRO 90 HB2 -0.02 0.06 0.05 -0.04 2.28 2.32 1jfnA12 PRO 90 HB3 -0.08 0.02 0.10 -0.04 2.02 2.01 1jfnA12 PRO 90 HG2 0.00 0.04 -0.00 -0.04 2.03 2.03 1jfnA12 PRO 90 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1jfnA12 PRO 90 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 1jfnA12 PRO 90 HD3 0.01 0.22 0.21 -0.04 3.65 4.04 1jfnA12 ASN 91 H 0.06 -0.02 -0.70 -0.55 8.53 7.33 1jfnA12 ASN 91 HA 0.03 0.16 0.57 -0.75 4.76 4.76 1jfnA12 ASN 91 HB2 0.01 -0.07 0.00 -0.04 2.88 2.79 1jfnA12 ASN 91 HB3 -0.00 0.01 -0.05 -0.04 2.79 2.71 1jfnA12 ASN 91 HD21 0.01 -0.06 -0.12 -0.04 7.03 6.82 1jfnA12 ASN 91 HD22 0.01 0.02 -0.05 -0.04 7.74 7.67 1jfnA12 VAL 92 H 0.11 0.37 -0.30 -0.55 8.24 7.87 1jfnA12 VAL 92 HA -0.09 0.15 0.87 -0.75 4.13 4.30 1jfnA12 VAL 92 HB -0.06 -0.01 0.04 -0.04 2.12 2.05 1jfnA12 VAL 92 HG13 -0.19 -0.03 -0.23 -0.04 0.97 0.49 1jfnA12 VAL 92 HG23 -0.06 -0.03 -0.26 -0.04 0.95 0.55 1jfnA12 ARG 93 H -0.16 0.14 0.09 -0.55 8.46 7.98 1jfnA12 ARG 93 HA -0.03 0.11 0.45 -0.75 4.34 4.12 1jfnA12 ARG 93 HB2 0.02 0.02 0.12 -0.04 1.90 2.02 1jfnA12 ARG 93 HB3 -0.09 -0.04 0.13 -0.04 1.80 1.75 1jfnA12 ARG 93 HG2 0.28 -0.01 -0.01 -0.04 1.67 1.90 1jfnA12 ARG 93 HG3 0.40 -0.00 -0.07 -0.04 1.67 1.96 1jfnA12 ARG 93 HD2 0.34 0.01 0.02 -0.04 3.22 3.54 1jfnA12 ARG 93 HD3 0.31 0.01 -0.03 -0.04 3.22 3.47 1jfnA12 TRP 94 H -0.52 0.17 0.08 -0.55 7.97 7.14 1jfnA12 TRP 94 HA 0.02 0.08 0.45 -0.75 4.62 4.42 1jfnA12 TRP 94 HB2 0.42 -0.02 -0.15 -0.04 3.23 3.44 1jfnA12 TRP 94 HB3 0.33 0.13 -0.34 -0.04 3.23 3.31 1jfnA12 TRP 94 HD1 0.13 0.03 -0.19 -0.04 7.22 7.15 1jfnA12 TRP 94 HE1 0.06 0.02 -0.05 -0.04 10.20 10.19 1jfnA12 TRP 94 HE3 0.33 0.04 -0.56 -0.04 7.59 7.36 1jfnA12 TRP 94 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.38 1jfnA12 TRP 94 HZ3 0.13 -0.06 -0.08 -0.04 7.13 7.08 1jfnA12 TRP 94 HH2 -0.17 0.01 -0.02 -0.04 7.19 6.97 1jfnA12 GLU 95 H 0.48 0.65 0.18 -0.55 8.60 9.37 1jfnA12 GLU 95 HA 0.07 0.09 0.69 -0.75 4.29 4.38 1jfnA12 GLU 95 HB2 0.02 0.05 -0.21 -0.04 2.09 1.92 1jfnA12 GLU 95 HB3 0.05 -0.06 -0.03 -0.04 1.99 1.92 1jfnA12 GLU 95 HG2 -0.24 0.02 0.16 -0.04 2.34 2.24 1jfnA12 GLU 95 HG3 -0.20 0.05 -0.36 -0.04 2.34 1.78 1jfnA12 TYR 96 H 0.48 0.08 0.17 -0.55 8.29 8.48 1jfnA12 TYR 96 HA 0.30 0.30 0.35 -0.75 4.56 4.76 1jfnA12 TYR 96 HB2 0.22 -0.11 0.19 -0.04 3.06 3.32 1jfnA12 TYR 96 HB3 0.16 0.09 0.09 -0.04 2.98 3.28 1jfnA12 TYR 96 HD2 0.38 -0.13 -0.01 -0.04 7.15 7.35 1jfnA12 TYR 96 HE2 -0.04 -0.05 0.00 -0.04 6.85 6.71 1jfnA12 CYS 97 H 0.05 0.02 -0.00 -0.55 8.50 8.02 1jfnA12 CYS 97 HA -0.07 0.30 0.81 -0.75 4.58 4.86 1jfnA12 CYS 97 HB2 -0.03 -0.15 0.10 -0.04 2.97 2.85 1jfnA12 CYS 97 HB3 -0.15 0.04 -0.03 -0.04 2.97 2.79 1jfnA12 ASN 98 H -0.06 0.39 -0.11 -0.55 8.53 8.21 1jfnA12 ASN 98 HA 0.09 0.08 0.33 -0.75 4.76 4.50 1jfnA12 ASN 98 HB2 0.37 0.00 0.05 -0.04 2.88 3.26 1jfnA12 ASN 98 HB3 0.20 -0.10 0.15 -0.04 2.79 3.00 1jfnA12 ASN 98 HD21 0.04 0.48 0.14 -0.04 7.03 7.65 1jfnA12 ASN 98 HD22 0.07 -0.04 0.01 -0.04 7.74 7.73 1jfnA12 LEU 99 H 0.03 0.64 -0.24 -0.55 8.37 8.25 1jfnA12 LEU 99 HA -0.06 0.33 -0.01 -0.75 4.35 3.85 1jfnA12 LEU 99 HB2 -0.73 -0.04 -0.56 -0.04 1.64 0.27 1jfnA12 LEU 99 HB3 -0.26 -0.08 -0.18 -0.04 1.64 1.08 1jfnA12 LEU 99 HG 0.00 -0.15 -0.85 -0.04 1.64 0.60 1jfnA12 LEU 99 HD13 -0.28 0.05 -0.18 -0.04 0.93 0.48 1jfnA12 LEU 99 HD23 -1.04 0.03 -0.11 -0.04 0.89 -0.27 1jfnA12 THR 100 H -0.01 0.40 0.09 -0.55 8.28 8.22 1jfnA12 THR 100 HA 0.14 0.15 0.82 -0.75 4.39 4.74 1jfnA12 THR 100 HB 0.06 0.01 0.03 -0.04 4.32 4.38 1jfnA12 THR 100 HG23 0.06 -0.00 -0.19 -0.04 1.22 1.05 1jfnA12 GLN 101 H 0.10 0.13 0.06 -0.55 8.47 8.21 1jfnA12 GLN 101 HA 0.13 -0.24 0.24 -0.75 4.36 3.73 1jfnA12 GLN 101 HB2 0.04 -0.03 0.13 -0.04 2.15 2.24 1jfnA12 GLN 101 HB3 0.02 0.21 -0.09 -0.04 2.02 2.12 1jfnA12 GLN 101 HG2 0.01 0.06 0.08 -0.04 2.40 2.51 1jfnA12 GLN 101 HG3 0.03 -0.18 0.05 -0.04 2.39 2.25 1jfnA12 GLN 101 HE21 -0.02 0.10 0.08 -0.04 6.97 7.09 1jfnA12 GLN 101 HE22 -0.00 -0.06 0.05 -0.04 7.69 7.64 1jfnA12 CYS 102 H 0.03 -0.06 0.11 -0.55 8.50 8.03 1jfnA12 CYS 102 HA -0.02 0.03 0.42 -0.75 4.58 4.25 1jfnA12 CYS 102 HB2 -0.15 0.33 0.33 -0.04 2.97 3.44 1jfnA12 CYS 102 HB3 -0.16 -0.04 0.06 -0.04 2.97 2.79 1jfnA12 PRO 103 HA -0.03 0.05 0.39 -0.51 4.44 4.33 1jfnA12 PRO 103 HB2 -0.02 0.12 -0.01 -0.04 2.28 2.33 1jfnA12 PRO 103 HB3 -0.05 -0.00 0.07 -0.04 2.02 2.00 1jfnA12 PRO 103 HG2 -0.02 0.04 -0.20 -0.04 2.03 1.81 1jfnA12 PRO 103 HG3 -0.07 0.06 -0.04 -0.04 2.03 1.93 1jfnA12 PRO 103 HD2 -0.05 -0.18 -0.11 -0.04 3.68 3.30 1jfnA12 PRO 103 HD3 -0.22 0.17 0.13 -0.04 3.65 3.68 1jfnA12 VAL 104 H -0.01 0.02 0.10 -0.55 8.24 7.80 1jfnA12 VAL 104 HA 0.00 0.11 0.45 -0.75 4.13 3.94 1jfnA12 VAL 104 HB -0.00 -0.01 0.01 -0.04 2.12 2.08 1jfnA12 VAL 104 HG13 0.00 -0.03 0.06 -0.04 0.97 0.96 1jfnA12 VAL 104 HG23 -0.00 -0.00 0.04 -0.04 0.95 0.95 1jfnA12 THR 105 H 0.01 0.08 0.11 -0.55 8.28 7.92 1jfnA12 THR 105 HA 0.00 0.06 0.45 -0.75 4.39 4.15 1jfnA12 THR 105 HB 0.01 0.05 0.04 -0.04 4.32 4.38 1jfnA12 THR 105 HG23 0.01 0.02 0.05 -0.04 1.22 1.25 1jfnA12 GLU 106 H 0.00 0.07 0.09 -0.55 8.60 8.22 1jfnA12 GLU 106 HA 0.00 -0.04 0.29 -0.75 4.29 3.79 1jfnA12 GLU 106 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 1jfnA12 GLU 106 HB3 0.00 -0.04 -0.09 -0.04 1.99 1.82 1jfnA12 GLU 106 HG2 0.00 0.01 0.04 -0.04 2.34 2.36 1jfnA12 GLU 106 HG3 0.00 -0.00 0.09 -0.04 2.34 2.39 1jfnA12 SER 107 H 0.00 0.03 0.11 -0.55 8.46 8.05 1jfnA12 SER 107 HA 0.00 0.11 0.42 -0.75 4.49 4.27 1jfnA12 SER 107 HB2 0.00 0.04 0.09 -0.04 3.95 4.04 1jfnA12 SER 107 HB3 0.00 0.04 0.12 -0.04 3.93 4.05 1jfnA12 SER 108 H 0.00 0.08 -0.05 -0.55 8.46 7.95 1jfnA12 SER 108 HA 0.00 0.17 0.61 -0.75 4.49 4.52 1jfnA12 SER 108 HB2 0.00 -0.07 -0.00 -0.04 3.95 3.84 1jfnA12 SER 108 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 1jfnA12 VAL 109 H 0.00 0.22 0.02 -0.55 8.24 7.93 1jfnA12 VAL 109 HA 0.00 0.17 0.88 -0.75 4.13 4.43 1jfnA12 VAL 109 HB 0.00 -0.04 -0.09 -0.04 2.12 1.95 1jfnA12 VAL 109 HG13 0.00 0.00 -0.07 -0.04 0.97 0.87 1jfnA12 VAL 109 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.81 1jfnA12 LEU 110 H 0.00 0.14 0.08 -0.55 8.37 8.04 1jfnA12 LEU 110 HA 0.00 0.10 0.44 -0.75 4.35 4.14 1jfnA12 LEU 110 HB2 0.00 -0.04 0.19 -0.04 1.64 1.75 1jfnA12 LEU 110 HB3 0.00 -0.00 0.21 -0.04 1.64 1.81 1jfnA12 LEU 110 HG 0.00 0.08 0.00 -0.04 1.64 1.69 1jfnA12 LEU 110 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 1jfnA12 LEU 110 HD23 0.00 -0.01 0.01 -0.04 0.89 0.86 1jfnA12 ALA 111 H 0.00 0.36 0.30 -0.55 8.40 8.51 1jfnA12 ALA 111 HA 0.00 0.08 0.71 -0.75 4.34 4.37 1jfnA12 ALA 111 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 1jfnA12 THR 112 H -0.00 0.04 0.14 -0.55 8.28 7.90 1jfnA12 THR 112 HA -0.00 0.14 0.57 -0.75 4.39 4.34 1jfnA12 THR 112 HB -0.00 0.01 0.01 -0.04 4.32 4.30 1jfnA12 THR 112 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 1jfnA12 SER 113 H -0.00 -0.03 0.08 -0.55 8.46 7.96 1jfnA12 SER 113 HA -0.00 0.01 0.34 -0.75 4.49 4.08 1jfnA12 SER 113 HB2 -0.00 -0.04 0.10 -0.04 3.95 3.97 1jfnA12 SER 113 HB3 -0.00 0.04 -0.17 -0.04 3.93 3.75 1jfnA12 THR 114 H -0.00 -0.02 0.16 -0.55 8.28 7.86 1jfnA12 THR 114 HA -0.00 0.24 0.87 -0.75 4.39 4.75 1jfnA12 THR 114 HB -0.00 -0.02 0.07 -0.04 4.32 4.32 1jfnA12 THR 114 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 1jfnA12 ALA 115 H -0.00 0.01 0.12 -0.55 8.40 7.98 1jfnA12 ALA 115 HA -0.00 0.12 0.63 -0.75 4.34 4.33 1jfnA12 ALA 115 HB3 -0.00 0.04 -0.08 -0.04 1.41 1.33 1jfnA12 VAL 116 H -0.01 0.16 0.09 -0.55 8.24 7.94 1jfnA12 VAL 116 HA -0.01 0.09 0.68 -0.75 4.13 4.15 1jfnA12 VAL 116 HB -0.01 0.02 0.07 -0.04 2.12 2.16 1jfnA12 VAL 116 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.79 1jfnA12 VAL 116 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 1jfnA12 SER 117 H -0.01 0.18 0.15 -0.55 8.46 8.23 1jfnA12 SER 117 HA -0.01 0.17 0.87 -0.75 4.49 4.76 1jfnA12 SER 117 HB2 -0.01 0.00 0.09 -0.04 3.95 3.99 1jfnA12 SER 117 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 1jfnA12 GLU 118 H -0.02 0.22 -0.02 -0.55 8.60 8.23 1jfnA12 GLU 118 HA -0.03 0.20 0.86 -0.75 4.29 4.57 1jfnA12 GLU 118 HB2 -0.04 -0.02 -0.06 -0.04 2.09 1.93 1jfnA12 GLU 118 HB3 -0.06 0.00 0.15 -0.04 1.99 2.05 1jfnA12 GLU 118 HG2 -0.06 0.02 -0.03 -0.04 2.34 2.23 1jfnA12 GLU 118 HG3 -0.04 0.07 0.04 -0.04 2.34 2.37 1jfnA12 GLN 119 H -0.02 0.20 -0.12 -0.55 8.47 7.99 1jfnA12 GLN 119 HA -0.02 0.17 0.42 -0.75 4.36 4.18 1jfnA12 GLN 119 HB2 -0.01 0.02 0.06 -0.04 2.15 2.17 1jfnA12 GLN 119 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 1jfnA12 GLN 119 HG2 -0.01 0.04 -0.04 -0.04 2.40 2.36 1jfnA12 GLN 119 HG3 -0.01 -0.10 -0.18 -0.04 2.39 2.06 1jfnA12 GLN 119 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.86 1jfnA12 GLN 119 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.63