============================================================================= 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 31.087 3.131 14.685 -99.200 -91.000 HIS 5 0.900 29.428 9.931 10.713 -99.200 -91.000 HIS 6 0.900 32.070 4.127 4.646 -99.200 -91.000 HIS 7 0.900 30.495 13.528 5.022 -99.200 -91.000 HIS 8 0.900 37.342 9.406 0.425 -99.200 -91.000 HIS 9 0.900 34.995 5.669 -2.344 -99.200 -91.000 TYR 26 0.840 -10.493 7.071 0.786 -99.200 -91.000 HIS 27 0.900 -14.500 8.588 -5.987 -99.200 -91.000 TYR 33 0.840 -4.876 3.761 -4.108 -99.200 -91.000 PHE 37 1.000 0.051 4.281 -0.470 -99.200 -91.000 TRP 49 1.040 -2.305 -8.897 -2.597 -99.200 -91.000 TRP6 49 1.020 -3.672 -8.349 -0.718 -99.200 -91.000 HIS 55 0.900 2.317 -12.531 7.350 -99.200 -91.000 TRP 56 1.040 0.760 -20.726 1.655 -99.200 -91.000 TRP6 56 1.020 2.843 -21.596 0.900 -99.200 -91.000 HIS 57 0.900 -3.318 -15.212 0.577 -99.200 -91.000 TYR 63 0.840 -8.310 -19.701 -6.565 -99.200 -91.000 TYR 64 0.840 -11.251 -13.085 -5.280 -99.200 -91.000 TYR 73 0.840 1.726 -4.033 -7.454 -99.200 -91.000 TRP 84 1.040 -8.028 -4.987 3.184 -99.200 -91.000 TRP6 84 1.020 -7.233 -7.246 3.084 -99.200 -91.000 TYR 86 0.840 -2.736 -10.944 3.166 -99.200 -91.000 TRP 94 1.040 -5.013 -7.427 9.198 -99.200 -91.000 TRP6 94 1.020 -6.020 -5.257 9.067 -99.200 -91.000 TYR 96 0.840 -8.150 -1.075 6.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jfnA10 ALA 1 HA 0.10 -0.01 0.18 -0.75 4.34 3.84 1jfnA10 ALA 1 HB3 0.08 0.01 0.02 -0.04 1.41 1.47 1jfnA10 ARG 2 H 0.07 0.19 -0.04 -0.55 8.46 8.13 1jfnA10 ARG 2 HA 0.09 0.21 0.84 -0.75 4.34 4.73 1jfnA10 ARG 2 HB2 0.07 -0.05 -0.02 -0.04 1.90 1.86 1jfnA10 ARG 2 HB3 0.05 0.00 0.22 -0.04 1.80 2.02 1jfnA10 ARG 2 HG2 0.09 0.05 0.05 -0.04 1.67 1.81 1jfnA10 ARG 2 HG3 0.12 0.01 -0.10 -0.04 1.67 1.66 1jfnA10 ARG 2 HD2 0.03 -0.00 0.00 -0.04 3.22 3.21 1jfnA10 ARG 2 HD3 0.07 -0.00 -0.02 -0.04 3.22 3.23 1jfnA10 ILE 3 H 0.08 0.06 -0.03 -0.55 8.25 7.81 1jfnA10 ILE 3 HA 0.07 0.23 0.92 -0.75 4.18 4.64 1jfnA10 ILE 3 HB 0.10 -0.07 0.05 -0.04 1.89 1.93 1jfnA10 ILE 3 HG12 0.05 0.01 -0.05 -0.04 1.49 1.46 1jfnA10 ILE 3 HG13 0.06 0.09 -0.58 -0.04 1.21 0.74 1jfnA10 ILE 3 HG23 0.10 0.00 -0.00 -0.04 0.93 0.99 1jfnA10 ILE 3 HD13 0.06 0.01 -0.09 -0.04 0.88 0.82 1jfnA10 HIS 4 H 0.10 -0.04 0.13 -0.55 8.41 8.05 1jfnA10 HIS 4 HA -0.06 0.09 0.40 -0.75 4.63 4.30 1jfnA10 HIS 4 HB2 0.03 -0.05 -0.68 -0.04 3.26 2.53 1jfnA10 HIS 4 HB3 0.02 -0.03 -0.09 -0.04 3.20 3.06 1jfnA10 HIS 4 HD2 -0.06 -0.03 0.01 -0.04 6.97 6.84 1jfnA10 HIS 4 HE1 -0.01 -0.04 0.05 -0.04 7.75 7.70 1jfnA10 HIS 5 H 0.23 -0.03 0.12 -0.55 8.41 8.19 1jfnA10 HIS 5 HA 0.03 0.17 0.55 -0.75 4.63 4.63 1jfnA10 HIS 5 HB2 0.08 -0.04 0.12 -0.04 3.26 3.37 1jfnA10 HIS 5 HB3 0.09 0.00 0.02 -0.04 3.20 3.27 1jfnA10 HIS 5 HD2 -0.01 -0.02 0.01 -0.04 6.97 6.90 1jfnA10 HIS 5 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 1jfnA10 HIS 6 H 0.24 0.14 0.01 -0.55 8.41 8.25 1jfnA10 HIS 6 HA 0.06 0.17 0.63 -0.75 4.63 4.74 1jfnA10 HIS 6 HB2 -0.04 -0.02 -0.21 -0.04 3.26 2.96 1jfnA10 HIS 6 HB3 -0.04 0.00 0.21 -0.04 3.20 3.32 1jfnA10 HIS 6 HD2 0.04 0.12 0.21 -0.04 6.97 7.29 1jfnA10 HIS 6 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.64 1jfnA10 HIS 7 H 0.22 0.19 -0.03 -0.55 8.41 8.23 1jfnA10 HIS 7 HA 0.04 0.23 0.87 -0.75 4.63 5.01 1jfnA10 HIS 7 HB2 0.05 -0.09 0.09 -0.04 3.26 3.27 1jfnA10 HIS 7 HB3 -0.02 0.02 0.27 -0.04 3.20 3.42 1jfnA10 HIS 7 HD2 0.01 0.07 -0.00 -0.04 6.97 7.00 1jfnA10 HIS 7 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 1jfnA10 HIS 8 H 0.01 0.28 -0.21 -0.55 8.41 7.95 1jfnA10 HIS 8 HA 0.03 0.16 0.77 -0.75 4.63 4.84 1jfnA10 HIS 8 HB2 -0.06 -0.04 -0.23 -0.04 3.26 2.89 1jfnA10 HIS 8 HB3 -0.29 0.08 0.10 -0.04 3.20 3.05 1jfnA10 HIS 8 HD2 0.07 0.03 -0.00 -0.04 6.97 7.02 1jfnA10 HIS 8 HE1 0.06 -0.01 0.03 -0.04 7.75 7.79 1jfnA10 HIS 9 H 0.08 0.05 0.12 -0.55 8.41 8.11 1jfnA10 HIS 9 HA 0.05 0.05 0.40 -0.75 4.63 4.37 1jfnA10 HIS 9 HB2 -0.05 0.02 0.07 -0.04 3.26 3.26 1jfnA10 HIS 9 HB3 -0.10 -0.01 0.13 -0.04 3.20 3.18 1jfnA10 HIS 9 HD2 -0.82 -0.01 0.07 -0.04 6.97 6.17 1jfnA10 HIS 9 HE1 -0.10 0.01 -0.07 -0.04 7.75 7.54 1jfnA10 ILE 10 H 0.08 0.16 0.19 -0.55 8.25 8.14 1jfnA10 ILE 10 HA -0.08 0.12 0.78 -0.75 4.18 4.25 1jfnA10 ILE 10 HB -0.03 0.08 -0.23 -0.04 1.89 1.67 1jfnA10 ILE 10 HG12 -0.02 -0.03 -0.04 -0.04 1.49 1.36 1jfnA10 ILE 10 HG13 -0.01 0.13 -0.03 -0.04 1.21 1.26 1jfnA10 ILE 10 HG23 0.02 0.00 -0.02 -0.04 0.93 0.89 1jfnA10 ILE 10 HD13 -0.07 -0.01 0.07 -0.04 0.88 0.83 1jfnA10 GLU 11 H 0.01 0.18 0.15 -0.55 8.60 8.40 1jfnA10 GLU 11 HA 0.03 0.10 0.93 -0.75 4.29 4.60 1jfnA10 GLU 11 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 1jfnA10 GLU 11 HB3 0.06 -0.03 -0.03 -0.04 1.99 1.95 1jfnA10 GLU 11 HG2 0.01 0.02 0.24 -0.04 2.34 2.57 1jfnA10 GLU 11 HG3 0.01 0.00 -0.05 -0.04 2.34 2.27 1jfnA10 GLY 12 H 0.01 0.04 0.13 -0.55 8.43 8.07 1jfnA10 GLY 12 HA2 0.01 -0.06 0.37 -0.51 4.01 3.82 1jfnA10 GLY 12 HA3 0.01 0.12 0.47 -0.51 4.01 4.10 1jfnA10 ARG 13 H 0.00 0.02 0.06 -0.55 8.46 7.99 1jfnA10 ARG 13 HA 0.00 0.13 0.48 -0.75 4.34 4.20 1jfnA10 ARG 13 HB2 0.00 -0.05 0.17 -0.04 1.90 1.98 1jfnA10 ARG 13 HB3 0.00 -0.03 0.08 -0.04 1.80 1.81 1jfnA10 ARG 13 HG2 0.00 -0.09 -0.09 -0.04 1.67 1.46 1jfnA10 ARG 13 HG3 0.00 0.18 -0.22 -0.04 1.67 1.60 1jfnA10 ARG 13 HD2 0.00 0.06 -0.02 -0.04 3.22 3.22 1jfnA10 ARG 13 HD3 0.00 -0.01 0.02 -0.04 3.22 3.20 1jfnA10 ALA 14 H 0.00 0.07 0.10 -0.55 8.40 8.03 1jfnA10 ALA 14 HA -0.00 0.17 0.51 -0.75 4.34 4.27 1jfnA10 ALA 14 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.45 1jfnA10 PRO 15 HA -0.00 0.04 0.37 -0.51 4.44 4.34 1jfnA10 PRO 15 HB2 -0.00 -0.02 0.18 -0.04 2.28 2.39 1jfnA10 PRO 15 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1jfnA10 PRO 15 HG2 -0.01 -0.01 0.14 -0.04 2.03 2.12 1jfnA10 PRO 15 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 1jfnA10 PRO 15 HD2 -0.00 0.02 0.20 -0.04 3.68 3.85 1jfnA10 PRO 15 HD3 -0.00 0.48 0.31 -0.04 3.65 4.40 1jfnA10 THR 16 H -0.00 0.49 0.30 -0.55 8.28 8.52 1jfnA10 THR 16 HA -0.01 0.06 0.73 -0.75 4.39 4.42 1jfnA10 THR 16 HB -0.01 0.06 -0.05 -0.04 4.32 4.29 1jfnA10 THR 16 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.17 1jfnA10 GLU 17 H -0.01 0.08 0.12 -0.55 8.60 8.24 1jfnA10 GLU 17 HA -0.01 0.01 0.32 -0.75 4.29 3.86 1jfnA10 GLU 17 HB2 -0.02 0.02 0.17 -0.04 2.09 2.22 1jfnA10 GLU 17 HB3 -0.02 0.02 -0.02 -0.04 1.99 1.92 1jfnA10 GLU 17 HG2 -0.02 -0.11 0.09 -0.04 2.34 2.26 1jfnA10 GLU 17 HG3 -0.01 0.02 0.10 -0.04 2.34 2.41 1jfnA10 GLN 18 H -0.01 0.07 0.07 -0.55 8.47 8.05 1jfnA10 GLN 18 HA -0.01 0.13 0.50 -0.75 4.36 4.22 1jfnA10 GLN 18 HB2 -0.00 -0.04 0.18 -0.04 2.15 2.24 1jfnA10 GLN 18 HB3 -0.00 0.25 -0.11 -0.04 2.02 2.11 1jfnA10 GLN 18 HG2 -0.00 -0.12 -0.04 -0.04 2.40 2.19 1jfnA10 GLN 18 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.38 1jfnA10 GLN 18 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.93 1jfnA10 GLN 18 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 1jfnA10 SER 19 H -0.02 0.11 0.03 -0.55 8.46 8.03 1jfnA10 SER 19 HA -0.02 0.18 0.67 -0.75 4.49 4.56 1jfnA10 SER 19 HB2 -0.03 -0.02 0.06 -0.04 3.95 3.92 1jfnA10 SER 19 HB3 -0.04 -0.04 0.13 -0.04 3.93 3.94 1jfnA10 PRO 20 HA -0.00 0.03 0.43 -0.51 4.44 4.39 1jfnA10 PRO 20 HB2 -0.00 0.02 0.12 -0.04 2.28 2.37 1jfnA10 PRO 20 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 1jfnA10 PRO 20 HG2 -0.01 0.01 0.18 -0.04 2.03 2.17 1jfnA10 PRO 20 HG3 -0.01 0.03 0.13 -0.04 2.03 2.15 1jfnA10 PRO 20 HD2 -0.02 0.04 0.23 -0.04 3.68 3.89 1jfnA10 PRO 20 HD3 -0.01 0.38 0.34 -0.04 3.65 4.32 1jfnA10 GLY 21 H 0.01 0.18 0.16 -0.55 8.43 8.23 1jfnA10 GLY 21 HA2 0.02 -0.01 0.30 -0.51 4.01 3.80 1jfnA10 GLY 21 HA3 0.00 0.17 0.77 -0.51 4.01 4.44 1jfnA10 VAL 22 H 0.04 0.16 0.18 -0.55 8.24 8.07 1jfnA10 VAL 22 HA 0.12 0.18 0.87 -0.75 4.13 4.54 1jfnA10 VAL 22 HB 0.01 0.07 -0.13 -0.04 2.12 2.02 1jfnA10 VAL 22 HG13 0.03 -0.01 0.05 -0.04 0.97 1.00 1jfnA10 VAL 22 HG23 0.04 -0.01 -0.04 -0.04 0.95 0.89 1jfnA10 GLN 23 H 0.30 0.18 -0.02 -0.55 8.47 8.38 1jfnA10 GLN 23 HA 0.12 -0.00 0.40 -0.75 4.36 4.12 1jfnA10 GLN 23 HB2 0.07 0.01 -0.04 -0.04 2.15 2.15 1jfnA10 GLN 23 HB3 0.07 0.24 0.14 -0.04 2.02 2.43 1jfnA10 GLN 23 HG2 0.13 -0.17 -0.63 -0.04 2.40 1.70 1jfnA10 GLN 23 HG3 0.14 0.04 0.00 -0.04 2.39 2.53 1jfnA10 GLN 23 HE21 0.06 -0.08 -0.23 -0.04 6.97 6.68 1jfnA10 GLN 23 HE22 0.04 -0.01 -0.09 -0.04 7.69 7.59 1jfnA10 ASP 24 H 0.15 0.09 0.10 -0.55 8.40 8.19 1jfnA10 ASP 24 HA -0.11 0.25 0.62 -0.75 4.63 4.64 1jfnA10 ASP 24 HB2 -0.01 -0.13 -0.11 -0.04 2.71 2.42 1jfnA10 ASP 24 HB3 0.10 0.02 0.16 -0.04 2.70 2.93 1jfnA10 CYS 25 H -0.10 0.31 0.50 -0.55 8.50 8.66 1jfnA10 CYS 25 HA -0.12 0.01 0.76 -0.75 4.58 4.48 1jfnA10 CYS 25 HB2 -0.07 -0.01 0.11 -0.04 2.97 2.96 1jfnA10 CYS 25 HB3 0.01 0.02 -0.54 -0.04 2.97 2.42 1jfnA10 TYR 26 H -0.35 0.37 0.48 -0.55 8.29 8.24 1jfnA10 TYR 26 HA -0.02 0.09 0.54 -0.75 4.56 4.42 1jfnA10 TYR 26 HB2 -0.16 -0.19 0.06 -0.04 3.06 2.73 1jfnA10 TYR 26 HB3 -0.35 0.07 -0.45 -0.04 2.98 2.21 1jfnA10 TYR 26 HD2 -0.07 -0.16 -0.80 -0.04 7.15 6.08 1jfnA10 TYR 26 HE2 -0.04 0.22 0.05 -0.04 6.85 7.04 1jfnA10 HIS 27 H 0.39 0.01 -0.03 -0.55 8.41 8.24 1jfnA10 HIS 27 HA -0.01 0.40 0.85 -0.75 4.63 5.12 1jfnA10 HIS 27 HB2 0.07 0.08 -0.03 -0.04 3.26 3.35 1jfnA10 HIS 27 HB3 0.11 -0.02 0.17 -0.04 3.20 3.41 1jfnA10 HIS 27 HD2 0.03 0.03 -0.02 -0.04 6.97 6.97 1jfnA10 HIS 27 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.68 1jfnA10 GLY 28 H -0.00 0.12 0.08 -0.55 8.43 8.08 1jfnA10 GLY 28 HA2 0.18 0.07 0.33 -0.51 4.01 4.08 1jfnA10 GLY 28 HA3 0.01 -0.05 0.39 -0.51 4.01 3.85 1jfnA10 ASP 29 H 0.02 0.00 -0.04 -0.55 8.40 7.83 1jfnA10 ASP 29 HA -0.17 0.37 0.77 -0.75 4.63 4.85 1jfnA10 ASP 29 HB2 -0.01 -0.18 -0.04 -0.04 2.71 2.44 1jfnA10 ASP 29 HB3 -0.04 -0.14 -0.22 -0.04 2.70 2.26 1jfnA10 GLY 30 H -0.13 0.24 -0.42 -0.55 8.43 7.58 1jfnA10 GLY 30 HA2 -0.13 0.03 0.25 -0.51 4.01 3.65 1jfnA10 GLY 30 HA3 -0.16 0.02 0.31 -0.51 4.01 3.67 1jfnA10 GLN 31 H 0.01 -0.14 -0.77 -0.55 8.47 7.02 1jfnA10 GLN 31 HA 0.01 0.14 0.55 -0.75 4.36 4.30 1jfnA10 GLN 31 HB2 -0.01 -0.22 0.04 -0.04 2.15 1.92 1jfnA10 GLN 31 HB3 -0.02 0.04 -0.06 -0.04 2.02 1.94 1jfnA10 GLN 31 HG2 -0.02 0.14 0.03 -0.04 2.40 2.50 1jfnA10 GLN 31 HG3 -0.02 0.02 0.01 -0.04 2.39 2.36 1jfnA10 GLN 31 HE21 -0.04 0.04 0.05 -0.04 6.97 6.98 1jfnA10 GLN 31 HE22 -0.04 0.01 0.01 -0.04 7.69 7.63 1jfnA10 SER 32 H 0.02 0.21 0.15 -0.55 8.46 8.29 1jfnA10 SER 32 HA 0.02 0.07 0.30 -0.75 4.49 4.12 1jfnA10 SER 32 HB2 -0.01 -0.11 -0.49 -0.04 3.95 3.30 1jfnA10 SER 32 HB3 0.05 0.11 0.19 -0.04 3.93 4.23 1jfnA10 TYR 33 H 0.18 0.10 -0.86 -0.55 8.29 7.16 1jfnA10 TYR 33 HA 0.06 -0.02 0.25 -0.75 4.56 4.10 1jfnA10 TYR 33 HB2 0.05 -0.11 -0.02 -0.04 3.06 2.93 1jfnA10 TYR 33 HB3 0.02 0.02 0.14 -0.04 2.98 3.12 1jfnA10 TYR 33 HD2 0.06 0.01 0.01 -0.04 7.15 7.18 1jfnA10 TYR 33 HE2 0.10 -0.05 0.00 -0.04 6.85 6.86 1jfnA10 ARG 34 H 0.03 0.16 0.39 -0.55 8.46 8.49 1jfnA10 ARG 34 HA -0.13 -0.02 0.41 -0.75 4.34 3.85 1jfnA10 ARG 34 HB2 -0.02 -0.01 0.25 -0.04 1.90 2.08 1jfnA10 ARG 34 HB3 -0.07 -0.03 0.03 -0.04 1.80 1.68 1jfnA10 ARG 34 HG2 -0.03 0.07 0.07 -0.04 1.67 1.74 1jfnA10 ARG 34 HG3 -0.02 -0.05 0.07 -0.04 1.67 1.63 1jfnA10 ARG 34 HD2 -0.08 -0.01 0.05 -0.04 3.22 3.13 1jfnA10 ARG 34 HD3 -0.05 0.01 0.03 -0.04 3.22 3.17 1jfnA10 GLY 35 H -0.22 0.10 0.16 -0.55 8.43 7.92 1jfnA10 GLY 35 HA2 -0.20 -0.06 0.35 -0.51 4.01 3.59 1jfnA10 GLY 35 HA3 -0.31 0.23 0.82 -0.51 4.01 4.25 1jfnA10 SER 36 H -0.23 0.15 0.06 -0.55 8.46 7.90 1jfnA10 SER 36 HA -0.18 0.23 0.76 -0.75 4.49 4.54 1jfnA10 SER 36 HB2 -0.72 0.00 0.24 -0.04 3.95 3.43 1jfnA10 SER 36 HB3 -1.67 0.07 0.06 -0.04 3.93 2.36 1jfnA10 PHE 37 H 0.19 0.47 -0.25 -0.55 8.34 8.20 1jfnA10 PHE 37 HA 0.09 0.07 0.34 -0.75 4.62 4.37 1jfnA10 PHE 37 HB2 0.47 0.11 0.05 -0.04 3.15 3.74 1jfnA10 PHE 37 HB3 0.36 -0.03 0.19 -0.04 3.06 3.54 1jfnA10 PHE 37 HD2 0.20 0.01 0.08 -0.04 7.28 7.52 1jfnA10 PHE 37 HE2 0.09 -0.04 -0.04 -0.04 7.38 7.35 1jfnA10 PHE 37 HZ 0.07 -0.00 0.02 -0.04 7.32 7.36 1jfnA10 SER 38 H 0.01 0.69 0.43 -0.55 8.46 9.04 1jfnA10 SER 38 HA 0.12 0.06 0.13 -0.75 4.49 4.04 1jfnA10 SER 38 HB2 0.03 -0.09 0.26 -0.04 3.95 4.10 1jfnA10 SER 38 HB3 0.19 0.27 0.28 -0.04 3.93 4.62 1jfnA10 THR 39 H 0.19 0.96 -0.38 -0.55 8.28 8.50 1jfnA10 THR 39 HA 0.02 0.42 0.64 -0.75 4.39 4.71 1jfnA10 THR 39 HB 0.03 -0.03 -0.05 -0.04 4.32 4.23 1jfnA10 THR 39 HG23 -0.14 0.10 -0.05 -0.04 1.22 1.09 1jfnA10 THR 40 H 0.10 -0.06 -0.01 -0.55 8.28 7.77 1jfnA10 THR 40 HA 0.22 0.49 0.57 -0.75 4.39 4.91 1jfnA10 THR 40 HB 0.10 0.04 0.12 -0.04 4.32 4.54 1jfnA10 THR 40 HG23 0.07 0.02 -0.08 -0.04 1.22 1.20 1jfnA10 VAL 41 H 0.17 0.41 0.06 -0.55 8.24 8.33 1jfnA10 VAL 41 HA 0.12 0.08 0.12 -0.75 4.13 3.69 1jfnA10 VAL 41 HB 0.09 -0.10 0.05 -0.04 2.12 2.12 1jfnA10 VAL 41 HG13 0.05 0.02 -0.08 -0.04 0.97 0.93 1jfnA10 VAL 41 HG23 0.17 0.01 -0.21 -0.04 0.95 0.88 1jfnA10 THR 42 H 0.07 -0.14 -0.69 -0.55 8.28 6.98 1jfnA10 THR 42 HA 0.04 0.19 0.58 -0.75 4.39 4.45 1jfnA10 THR 42 HB 0.02 -0.16 -0.04 -0.04 4.32 4.10 1jfnA10 THR 42 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 1jfnA10 GLY 43 H 0.10 0.17 -0.15 -0.55 8.43 8.00 1jfnA10 GLY 43 HA2 0.08 0.05 0.26 -0.51 4.01 3.89 1jfnA10 GLY 43 HA3 0.04 0.21 0.82 -0.51 4.01 4.57 1jfnA10 ARG 44 H 0.05 -0.20 0.06 -0.55 8.46 7.81 1jfnA10 ARG 44 HA 0.01 0.20 0.37 -0.75 4.34 4.16 1jfnA10 ARG 44 HB2 0.03 -0.12 0.14 -0.04 1.90 1.91 1jfnA10 ARG 44 HB3 0.01 -0.17 0.19 -0.04 1.80 1.79 1jfnA10 ARG 44 HG2 0.01 0.10 -0.15 -0.04 1.67 1.59 1jfnA10 ARG 44 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.60 1jfnA10 ARG 44 HD2 -0.00 -0.09 0.00 -0.04 3.22 3.09 1jfnA10 ARG 44 HD3 -0.00 0.11 -0.06 -0.04 3.22 3.23 1jfnA10 THR 45 H -0.00 -0.01 0.09 -0.55 8.28 7.81 1jfnA10 THR 45 HA -0.02 0.61 0.92 -0.75 4.39 5.15 1jfnA10 THR 45 HB -0.02 0.00 -0.02 -0.04 4.32 4.25 1jfnA10 THR 45 HG23 -0.02 -0.05 -0.08 -0.04 1.22 1.02 1jfnA10 CYS 46 H 0.00 -0.12 -0.28 -0.55 8.50 7.55 1jfnA10 CYS 46 HA -0.05 0.07 0.42 -0.75 4.58 4.27 1jfnA10 CYS 46 HB2 -0.00 -0.05 -0.50 -0.04 2.97 2.37 1jfnA10 CYS 46 HB3 -0.19 0.03 -0.32 -0.04 2.97 2.44 1jfnA10 GLN 47 H -0.05 -0.14 -0.38 -0.55 8.47 7.36 1jfnA10 GLN 47 HA -0.08 -0.04 0.23 -0.75 4.36 3.71 1jfnA10 GLN 47 HB2 0.06 0.07 -0.94 -0.04 2.15 1.30 1jfnA10 GLN 47 HB3 0.06 -0.10 -0.37 -0.04 2.02 1.57 1jfnA10 GLN 47 HG2 0.10 -0.03 -0.06 -0.04 2.40 2.37 1jfnA10 GLN 47 HG3 -0.02 0.27 -0.28 -0.04 2.39 2.32 1jfnA10 GLN 47 HE21 -0.02 0.04 0.01 -0.04 6.97 6.96 1jfnA10 GLN 47 HE22 -0.05 -0.00 0.03 -0.04 7.69 7.62 1jfnA10 SER 48 H -0.16 0.05 0.15 -0.55 8.46 7.95 1jfnA10 SER 48 HA -0.44 0.33 -0.11 -0.75 4.49 3.52 1jfnA10 SER 48 HB2 -0.12 -0.02 -0.05 -0.04 3.95 3.71 1jfnA10 SER 48 HB3 -0.12 -0.18 -0.03 -0.04 3.93 3.56 1jfnA10 TRP 49 H -0.27 0.48 0.26 -0.55 7.97 7.89 1jfnA10 TRP 49 HA 0.05 0.17 0.46 -0.75 4.62 4.54 1jfnA10 TRP 49 HB2 0.04 -0.25 0.15 -0.04 3.23 3.13 1jfnA10 TRP 49 HB3 0.20 0.03 0.04 -0.04 3.23 3.46 1jfnA10 TRP 49 HD1 -0.10 -0.04 0.17 -0.04 7.22 7.20 1jfnA10 TRP 49 HE1 -0.11 0.24 0.19 -0.04 10.20 10.48 1jfnA10 TRP 49 HE3 -0.31 -0.04 0.01 -0.04 7.59 7.21 1jfnA10 TRP 49 HZ2 -0.40 0.07 0.19 -0.04 7.44 7.27 1jfnA10 TRP 49 HZ3 -0.89 -0.04 0.01 -0.04 7.13 6.17 1jfnA10 TRP 49 HH2 -1.43 0.29 0.23 -0.04 7.19 6.24 1jfnA10 SER 50 H 0.11 0.03 -0.21 -0.55 8.46 7.84 1jfnA10 SER 50 HA 0.07 0.08 0.41 -0.75 4.49 4.29 1jfnA10 SER 50 HB2 0.06 -0.14 0.12 -0.04 3.95 3.95 1jfnA10 SER 50 HB3 -0.02 0.02 -0.00 -0.04 3.93 3.89 1jfnA10 SER 51 H -0.06 0.34 -1.05 -0.55 8.46 7.14 1jfnA10 SER 51 HA -0.15 -0.06 0.39 -0.75 4.49 3.91 1jfnA10 SER 51 HB2 -0.09 -0.12 -0.02 -0.04 3.95 3.68 1jfnA10 SER 51 HB3 -0.09 -0.01 -0.07 -0.04 3.93 3.72 1jfnA10 MET 52 H -0.32 0.13 0.15 -0.55 8.47 7.88 1jfnA10 MET 52 HA -1.07 0.21 0.73 -0.75 4.52 3.64 1jfnA10 MET 52 HB2 -0.76 -0.02 0.06 -0.04 2.15 1.39 1jfnA10 MET 52 HB3 -3.71 -0.00 0.13 -0.04 2.03 -1.60 1jfnA10 MET 52 HG2 -0.61 0.02 -0.74 -0.04 2.63 1.26 1jfnA10 MET 52 HG3 -0.52 -0.03 -0.03 -0.04 2.56 1.94 1jfnA10 MET 52 HE3 -1.63 0.10 0.01 -0.04 2.10 0.53 1jfnA10 THR 53 H -0.17 0.01 -0.27 -0.55 8.28 7.30 1jfnA10 THR 53 HA 0.06 0.18 0.76 -0.75 4.39 4.63 1jfnA10 THR 53 HB -0.05 0.04 0.01 -0.04 4.32 4.28 1jfnA10 THR 53 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.14 1jfnA10 PRO 54 HA -0.19 0.10 0.40 -0.51 4.44 4.25 1jfnA10 PRO 54 HB2 -1.29 0.06 0.09 -0.04 2.28 1.10 1jfnA10 PRO 54 HB3 -0.30 0.02 0.02 -0.04 2.02 1.71 1jfnA10 PRO 54 HG2 -0.17 0.04 0.05 -0.04 2.03 1.92 1jfnA10 PRO 54 HG3 -0.13 0.07 0.01 -0.04 2.03 1.94 1jfnA10 PRO 54 HD2 -0.12 -0.14 -0.02 -0.04 3.68 3.35 1jfnA10 PRO 54 HD3 -0.10 0.12 0.10 -0.04 3.65 3.73 1jfnA10 HIS 55 H -0.71 0.12 0.01 -0.55 8.41 7.29 1jfnA10 HIS 55 HA 0.03 0.11 0.66 -0.75 4.63 4.68 1jfnA10 HIS 55 HB2 -0.24 0.00 0.10 -0.04 3.26 3.09 1jfnA10 HIS 55 HB3 -0.08 0.00 0.06 -0.04 3.20 3.13 1jfnA10 HIS 55 HD2 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1jfnA10 HIS 55 HE1 -0.02 0.28 0.12 -0.04 7.75 8.09 1jfnA10 TRP 56 H 0.27 0.17 0.09 -0.55 7.97 7.96 1jfnA10 TRP 56 HA 0.05 0.23 0.69 -0.75 4.62 4.84 1jfnA10 TRP 56 HB2 0.01 0.10 -0.08 -0.04 3.23 3.21 1jfnA10 TRP 56 HB3 0.03 -0.05 0.06 -0.04 3.23 3.23 1jfnA10 TRP 56 HD1 0.11 0.03 -0.25 -0.04 7.22 7.07 1jfnA10 TRP 56 HE1 0.04 -0.01 0.02 -0.04 10.20 10.21 1jfnA10 TRP 56 HE3 0.00 0.13 0.00 -0.04 7.59 7.68 1jfnA10 TRP 56 HZ2 0.02 -0.05 0.01 -0.04 7.44 7.38 1jfnA10 TRP 56 HZ3 0.00 0.01 0.09 -0.04 7.13 7.20 1jfnA10 TRP 56 HH2 0.01 -0.05 0.03 -0.04 7.19 7.13 1jfnA10 HIS 57 H 0.37 0.28 0.20 -0.55 8.41 8.71 1jfnA10 HIS 57 HA 0.25 0.17 0.65 -0.75 4.63 4.95 1jfnA10 HIS 57 HB2 0.16 -0.06 0.12 -0.04 3.26 3.44 1jfnA10 HIS 57 HB3 0.07 0.12 -0.39 -0.04 3.20 2.95 1jfnA10 HIS 57 HD2 0.07 0.03 -0.02 -0.04 6.97 7.00 1jfnA10 HIS 57 HE1 0.57 0.08 -0.40 -0.04 7.75 7.96 1jfnA10 GLN 58 H -0.06 0.17 0.12 -0.55 8.47 8.15 1jfnA10 GLN 58 HA -0.13 0.21 0.87 -0.75 4.36 4.56 1jfnA10 GLN 58 HB2 -0.00 -0.02 -0.03 -0.04 2.15 2.07 1jfnA10 GLN 58 HB3 -0.12 0.03 0.13 -0.04 2.02 2.02 1jfnA10 GLN 58 HG2 -0.18 -0.02 0.12 -0.04 2.40 2.28 1jfnA10 GLN 58 HG3 0.03 0.05 -0.06 -0.04 2.39 2.37 1jfnA10 GLN 58 HE21 -0.11 0.00 0.01 -0.04 6.97 6.84 1jfnA10 GLN 58 HE22 -0.08 0.00 0.01 -0.04 7.69 7.58 1jfnA10 ARG 59 H -1.51 0.12 -0.06 -0.55 8.46 6.46 1jfnA10 ARG 59 HA 0.04 0.25 0.80 -0.75 4.34 4.68 1jfnA10 ARG 59 HB2 0.26 -0.01 0.07 -0.04 1.90 2.18 1jfnA10 ARG 59 HB3 0.19 0.05 0.16 -0.04 1.80 2.15 1jfnA10 ARG 59 HG2 0.02 -0.15 -0.28 -0.04 1.67 1.22 1jfnA10 ARG 59 HG3 0.21 0.02 -0.02 -0.04 1.67 1.84 1jfnA10 ARG 59 HD2 0.19 -0.00 -0.02 -0.04 3.22 3.35 1jfnA10 ARG 59 HD3 0.30 0.04 0.03 -0.04 3.22 3.55 1jfnA10 THR 60 H -0.20 0.08 -0.40 -0.55 8.28 7.20 1jfnA10 THR 60 HA 0.45 0.08 0.21 -0.75 4.39 4.38 1jfnA10 THR 60 HB 0.23 0.23 -0.05 -0.04 4.32 4.69 1jfnA10 THR 60 HG23 0.01 0.02 -0.15 -0.04 1.22 1.06 1jfnA10 THR 61 H 0.14 0.11 0.10 -0.55 8.28 8.07 1jfnA10 THR 61 HA -0.05 0.27 0.41 -0.75 4.39 4.27 1jfnA10 THR 61 HB 0.02 0.03 -0.02 -0.04 4.32 4.31 1jfnA10 THR 61 HG23 -0.16 0.04 -0.17 -0.04 1.22 0.89 1jfnA10 GLU 62 H 0.09 0.01 -0.39 -0.55 8.60 7.76 1jfnA10 GLU 62 HA 0.06 0.12 0.38 -0.75 4.29 4.09 1jfnA10 GLU 62 HB2 0.07 -0.10 0.04 -0.04 2.09 2.07 1jfnA10 GLU 62 HB3 0.12 0.09 -0.11 -0.04 1.99 2.04 1jfnA10 GLU 62 HG2 0.08 0.05 0.00 -0.04 2.34 2.43 1jfnA10 GLU 62 HG3 0.05 0.02 0.05 -0.04 2.34 2.42 1jfnA10 TYR 63 H 0.15 0.15 -0.67 -0.55 8.29 7.38 1jfnA10 TYR 63 HA -0.15 0.17 0.68 -0.75 4.56 4.50 1jfnA10 TYR 63 HB2 -0.08 -0.11 -0.09 -0.04 3.06 2.74 1jfnA10 TYR 63 HB3 -0.25 0.05 -0.01 -0.04 2.98 2.73 1jfnA10 TYR 63 HD2 -0.11 -0.01 -0.12 -0.04 7.15 6.87 1jfnA10 TYR 63 HE2 -0.05 -0.02 -0.00 -0.04 6.85 6.74 1jfnA10 TYR 64 H 0.06 0.10 -0.76 -0.55 8.29 7.15 1jfnA10 TYR 64 HA -0.07 0.13 0.63 -0.75 4.56 4.50 1jfnA10 TYR 64 HB2 -0.11 0.19 -0.08 -0.04 3.06 3.02 1jfnA10 TYR 64 HB3 -0.17 -0.15 0.21 -0.04 2.98 2.83 1jfnA10 TYR 64 HD2 -0.06 -0.05 0.00 -0.04 7.15 7.01 1jfnA10 TYR 64 HE2 -0.02 -0.04 0.02 -0.04 6.85 6.78 1jfnA10 PRO 65 HA 0.01 0.02 0.52 -0.51 4.44 4.48 1jfnA10 PRO 65 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 1jfnA10 PRO 65 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 1jfnA10 PRO 65 HG2 -0.02 0.03 -0.06 -0.04 2.03 1.94 1jfnA10 PRO 65 HG3 -0.03 0.08 0.00 -0.04 2.03 2.05 1jfnA10 PRO 65 HD2 -0.04 0.12 -0.04 -0.04 3.68 3.69 1jfnA10 PRO 65 HD3 -0.04 0.20 -0.26 -0.04 3.65 3.50 1jfnA10 ASN 66 H 0.07 0.08 -0.64 -0.55 8.53 7.49 1jfnA10 ASN 66 HA -0.00 0.15 0.48 -0.75 4.76 4.63 1jfnA10 ASN 66 HB2 0.08 -0.02 0.01 -0.04 2.88 2.91 1jfnA10 ASN 66 HB3 -0.00 0.03 0.02 -0.04 2.79 2.80 1jfnA10 ASN 66 HD21 -0.00 0.04 0.03 -0.04 7.03 7.05 1jfnA10 ASN 66 HD22 -0.00 -0.00 -0.03 -0.04 7.74 7.66 1jfnA10 GLY 67 H -0.04 0.18 -0.34 -0.55 8.43 7.69 1jfnA10 GLY 67 HA2 -0.10 0.16 0.66 -0.51 4.01 4.22 1jfnA10 GLY 67 HA3 -0.17 -0.02 0.25 -0.51 4.01 3.57 1jfnA10 GLY 68 H -0.05 0.04 0.01 -0.55 8.43 7.89 1jfnA10 GLY 68 HA2 0.03 -0.01 0.28 -0.51 4.01 3.80 1jfnA10 GLY 68 HA3 0.00 0.23 0.61 -0.51 4.01 4.34 1jfnA10 LEU 69 H -0.03 -0.01 -0.05 -0.55 8.37 7.72 1jfnA10 LEU 69 HA 0.37 0.26 0.66 -0.75 4.35 4.88 1jfnA10 LEU 69 HB2 0.51 0.25 0.10 -0.04 1.64 2.45 1jfnA10 LEU 69 HB3 0.07 0.06 -0.32 -0.04 1.64 1.41 1jfnA10 LEU 69 HG -0.34 -0.09 -0.10 -0.04 1.64 1.07 1jfnA10 LEU 69 HD13 -1.73 0.01 -0.00 -0.04 0.93 -0.83 1jfnA10 LEU 69 HD23 -0.28 -0.02 -0.18 -0.04 0.89 0.37 1jfnA10 THR 70 H 0.18 0.05 -0.32 -0.55 8.28 7.64 1jfnA10 THR 70 HA 0.11 -0.12 0.37 -0.75 4.39 4.00 1jfnA10 THR 70 HB 0.08 0.00 0.07 -0.04 4.32 4.42 1jfnA10 THR 70 HG23 0.15 0.04 -0.15 -0.04 1.22 1.22 1jfnA10 ARG 71 H 0.02 -0.06 0.21 -0.55 8.46 8.09 1jfnA10 ARG 71 HA -0.15 -0.05 0.39 -0.75 4.34 3.78 1jfnA10 ARG 71 HB2 -0.40 -0.08 -0.49 -0.04 1.90 0.89 1jfnA10 ARG 71 HB3 -1.17 0.24 0.16 -0.04 1.80 0.98 1jfnA10 ARG 71 HG2 -0.21 -0.03 0.17 -0.04 1.67 1.56 1jfnA10 ARG 71 HG3 -0.15 -0.01 0.05 -0.04 1.67 1.52 1jfnA10 ARG 71 HD2 -0.26 0.07 -0.02 -0.04 3.22 2.98 1jfnA10 ARG 71 HD3 -0.12 0.04 0.06 -0.04 3.22 3.17 1jfnA10 ASN 72 H -0.38 0.13 0.13 -0.55 8.53 7.87 1jfnA10 ASN 72 HA -0.35 0.12 0.63 -0.75 4.76 4.41 1jfnA10 ASN 72 HB2 -0.17 0.01 0.25 -0.04 2.88 2.92 1jfnA10 ASN 72 HB3 -0.13 -0.16 0.26 -0.04 2.79 2.72 1jfnA10 ASN 72 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 1jfnA10 ASN 72 HD22 -0.03 -0.18 0.17 -0.04 7.74 7.66 1jfnA10 TYR 73 H 0.11 0.45 -0.28 -0.55 8.29 8.01 1jfnA10 TYR 73 HA 0.08 0.08 0.61 -0.75 4.56 4.59 1jfnA10 TYR 73 HB2 0.21 -0.03 -0.07 -0.04 3.06 3.13 1jfnA10 TYR 73 HB3 0.10 0.08 -0.04 -0.04 2.98 3.08 1jfnA10 TYR 73 HD2 0.05 0.09 -0.29 -0.04 7.15 6.95 1jfnA10 TYR 73 HE2 0.01 -0.06 -0.07 -0.04 6.85 6.69 1jfnA10 CYS 74 H 0.31 0.03 -0.37 -0.55 8.50 7.92 1jfnA10 CYS 74 HA 0.23 0.05 0.30 -0.75 4.58 4.41 1jfnA10 CYS 74 HB2 0.46 0.03 0.05 -0.04 2.97 3.47 1jfnA10 CYS 74 HB3 0.38 -0.02 -0.05 -0.04 2.97 3.25 1jfnA10 ARG 75 H 0.12 0.30 0.24 -0.55 8.46 8.57 1jfnA10 ARG 75 HA 0.08 0.26 0.78 -0.75 4.34 4.70 1jfnA10 ARG 75 HB2 -0.04 0.06 -0.13 -0.04 1.90 1.74 1jfnA10 ARG 75 HB3 -0.26 -0.08 -0.06 -0.04 1.80 1.36 1jfnA10 ARG 75 HG2 -0.05 -0.17 -0.50 -0.04 1.67 0.90 1jfnA10 ARG 75 HG3 -0.05 -0.03 -0.04 -0.04 1.67 1.50 1jfnA10 ARG 75 HD2 0.10 0.13 0.18 -0.04 3.22 3.58 1jfnA10 ARG 75 HD3 0.13 -0.14 -0.81 -0.04 3.22 2.36 1jfnA10 ASN 76 H -0.09 0.22 0.06 -0.55 8.53 8.18 1jfnA10 ASN 76 HA -0.26 0.16 0.97 -0.75 4.76 4.88 1jfnA10 ASN 76 HB2 -0.01 0.02 -0.28 -0.04 2.88 2.57 1jfnA10 ASN 76 HB3 -0.01 0.03 0.00 -0.04 2.79 2.77 1jfnA10 ASN 76 HD21 -0.03 0.62 -0.22 -0.04 7.03 7.36 1jfnA10 ASN 76 HD22 0.10 -0.19 -0.18 -0.04 7.74 7.43 1jfnA10 PRO 77 HA -0.16 0.13 0.44 -0.51 4.44 4.35 1jfnA10 PRO 77 HB2 -0.27 0.06 0.06 -0.04 2.28 2.09 1jfnA10 PRO 77 HB3 -0.39 0.02 0.08 -0.04 2.02 1.69 1jfnA10 PRO 77 HG2 -0.11 0.05 -0.03 -0.04 2.03 1.89 1jfnA10 PRO 77 HG3 -0.57 0.07 0.02 -0.04 2.03 1.50 1jfnA10 PRO 77 HD2 -0.50 0.12 0.15 -0.04 3.68 3.42 1jfnA10 PRO 77 HD3 -0.57 0.13 -0.17 -0.04 3.65 3.00 1jfnA10 ASP 78 H 0.08 -0.04 -0.57 -0.55 8.40 7.33 1jfnA10 ASP 78 HA 0.03 0.23 0.77 -0.75 4.63 4.90 1jfnA10 ASP 78 HB2 0.23 0.01 -0.06 -0.04 2.71 2.85 1jfnA10 ASP 78 HB3 0.27 -0.06 -0.02 -0.04 2.70 2.85 1jfnA10 ALA 79 H 0.04 0.09 -0.19 -0.55 8.40 7.80 1jfnA10 ALA 79 HA -0.00 0.09 0.29 -0.75 4.34 3.96 1jfnA10 ALA 79 HB3 -0.00 -0.03 -0.17 -0.04 1.41 1.17 1jfnA10 GLU 80 H 0.11 -0.09 -0.20 -0.55 8.60 7.88 1jfnA10 GLU 80 HA 0.02 0.13 0.44 -0.75 4.29 4.13 1jfnA10 GLU 80 HB2 0.21 -0.06 0.01 -0.04 2.09 2.21 1jfnA10 GLU 80 HB3 0.19 0.00 0.04 -0.04 1.99 2.19 1jfnA10 GLU 80 HG2 0.08 -0.04 0.06 -0.04 2.34 2.40 1jfnA10 GLU 80 HG3 0.03 0.06 0.06 -0.04 2.34 2.46 1jfnA10 ILE 81 H -0.10 0.09 0.11 -0.55 8.25 7.80 1jfnA10 ILE 81 HA -0.16 0.06 0.34 -0.75 4.18 3.67 1jfnA10 ILE 81 HB -0.20 0.04 0.04 -0.04 1.89 1.72 1jfnA10 ILE 81 HG12 -0.44 -0.00 0.04 -0.04 1.49 1.05 1jfnA10 ILE 81 HG13 -0.38 -0.20 0.07 -0.04 1.21 0.65 1jfnA10 ILE 81 HG23 -0.10 0.00 0.09 -0.04 0.93 0.88 1jfnA10 ILE 81 HD13 -0.50 0.01 -0.12 -0.04 0.88 0.22 1jfnA10 SER 82 H -0.14 0.01 -0.53 -0.55 8.46 7.25 1jfnA10 SER 82 HA -0.41 0.04 0.16 -0.75 4.49 3.53 1jfnA10 SER 82 HB2 -0.07 -0.05 -0.05 -0.04 3.95 3.74 1jfnA10 SER 82 HB3 -0.34 0.02 0.06 -0.04 3.93 3.63 1jfnA10 PRO 83 HA 0.06 0.02 0.38 -0.51 4.44 4.39 1jfnA10 PRO 83 HB2 0.07 0.03 -0.34 -0.04 2.28 1.99 1jfnA10 PRO 83 HB3 0.03 -0.08 -0.52 -0.04 2.02 1.41 1jfnA10 PRO 83 HG2 -0.03 -0.02 -0.12 -0.04 2.03 1.82 1jfnA10 PRO 83 HG3 -0.03 0.14 -0.06 -0.04 2.03 2.04 1jfnA10 PRO 83 HD2 -0.18 0.11 0.13 -0.04 3.68 3.70 1jfnA10 PRO 83 HD3 -0.23 0.06 0.16 -0.04 3.65 3.60 1jfnA10 TRP 84 H -0.44 0.67 0.42 -0.55 7.97 8.08 1jfnA10 TRP 84 HA 0.14 0.06 0.70 -0.75 4.62 4.77 1jfnA10 TRP 84 HB2 -0.12 0.04 -0.09 -0.04 3.23 3.02 1jfnA10 TRP 84 HB3 -0.42 -0.01 -0.28 -0.04 3.23 2.48 1jfnA10 TRP 84 HD1 0.06 0.11 -0.05 -0.04 7.22 7.30 1jfnA10 TRP 84 HE1 -0.10 -0.11 0.00 -0.04 10.20 9.96 1jfnA10 TRP 84 HE3 0.02 0.03 -0.42 -0.04 7.59 7.18 1jfnA10 TRP 84 HZ2 -0.12 -0.01 -0.05 -0.04 7.44 7.23 1jfnA10 TRP 84 HZ3 0.12 -0.03 -0.10 -0.04 7.13 7.08 1jfnA10 TRP 84 HH2 0.14 0.01 -0.05 -0.04 7.19 7.24 1jfnA10 CYS 85 H 0.47 0.69 0.36 -0.55 8.50 9.46 1jfnA10 CYS 85 HA -0.39 0.05 0.51 -0.75 4.58 4.00 1jfnA10 CYS 85 HB2 -0.90 0.09 -0.12 -0.04 2.97 2.00 1jfnA10 CYS 85 HB3 -0.43 0.17 0.02 -0.04 2.97 2.68 1jfnA10 TYR 86 H -1.26 0.17 0.11 -0.55 8.29 6.76 1jfnA10 TYR 86 HA 0.04 0.15 0.64 -0.75 4.56 4.64 1jfnA10 TYR 86 HB2 -0.28 0.22 0.05 -0.04 3.06 3.01 1jfnA10 TYR 86 HB3 -0.18 0.09 0.20 -0.04 2.98 3.05 1jfnA10 TYR 86 HD2 -0.00 0.08 -0.00 -0.04 7.15 7.18 1jfnA10 TYR 86 HE2 0.18 -0.03 -0.03 -0.04 6.85 6.92 1jfnA10 THR 87 H -0.03 0.47 0.02 -0.55 8.28 8.19 1jfnA10 THR 87 HA 0.00 0.00 0.79 -0.75 4.39 4.43 1jfnA10 THR 87 HB 0.02 -0.11 0.01 -0.04 4.32 4.20 1jfnA10 THR 87 HG23 -0.02 -0.02 -0.12 -0.04 1.22 1.02 1jfnA10 MET 88 H 0.00 0.07 -0.04 -0.55 8.47 7.95 1jfnA10 MET 88 HA 0.03 0.12 0.41 -0.75 4.52 4.33 1jfnA10 MET 88 HB2 -0.03 0.12 -0.15 -0.04 2.15 2.05 1jfnA10 MET 88 HB3 -0.01 -0.03 -0.02 -0.04 2.03 1.93 1jfnA10 MET 88 HG2 -0.02 0.01 0.15 -0.04 2.63 2.74 1jfnA10 MET 88 HG3 -0.03 -0.02 0.10 -0.04 2.56 2.57 1jfnA10 MET 88 HE3 -0.06 -0.01 0.04 -0.04 2.10 2.03 1jfnA10 ASP 89 H 0.06 0.01 -0.85 -0.55 8.40 7.08 1jfnA10 ASP 89 HA 0.01 0.29 0.93 -0.75 4.63 5.11 1jfnA10 ASP 89 HB2 0.01 -0.11 -0.02 -0.04 2.71 2.55 1jfnA10 ASP 89 HB3 0.01 -0.16 -0.03 -0.04 2.70 2.49 1jfnA10 PRO 90 HA 0.08 0.16 0.39 -0.51 4.44 4.55 1jfnA10 PRO 90 HB2 -0.00 0.05 0.05 -0.04 2.28 2.34 1jfnA10 PRO 90 HB3 -0.04 0.05 0.09 -0.04 2.02 2.08 1jfnA10 PRO 90 HG2 -0.00 0.03 0.01 -0.04 2.03 2.02 1jfnA10 PRO 90 HG3 -0.02 0.07 0.06 -0.04 2.03 2.11 1jfnA10 PRO 90 HD2 0.00 0.07 0.23 -0.04 3.68 3.94 1jfnA10 PRO 90 HD3 -0.01 0.22 0.19 -0.04 3.65 4.01 1jfnA10 ASN 91 H 0.03 -0.03 -0.66 -0.55 8.53 7.32 1jfnA10 ASN 91 HA 0.01 0.16 0.57 -0.75 4.76 4.74 1jfnA10 ASN 91 HB2 -0.00 0.03 0.01 -0.04 2.88 2.88 1jfnA10 ASN 91 HB3 -0.00 -0.07 -0.01 -0.04 2.79 2.67 1jfnA10 ASN 91 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.97 1jfnA10 ASN 91 HD22 -0.01 0.03 0.07 -0.04 7.74 7.78 1jfnA10 VAL 92 H 0.04 0.38 -0.26 -0.55 8.24 7.85 1jfnA10 VAL 92 HA -0.10 0.17 0.87 -0.75 4.13 4.31 1jfnA10 VAL 92 HB -0.03 -0.07 0.03 -0.04 2.12 2.01 1jfnA10 VAL 92 HG13 -0.16 -0.03 -0.14 -0.04 0.97 0.59 1jfnA10 VAL 92 HG23 -0.05 0.05 -0.27 -0.04 0.95 0.63 1jfnA10 ARG 93 H -0.19 0.14 0.14 -0.55 8.46 8.00 1jfnA10 ARG 93 HA -0.38 0.18 0.69 -0.75 4.34 4.08 1jfnA10 ARG 93 HB2 -0.03 0.04 0.08 -0.04 1.90 1.94 1jfnA10 ARG 93 HB3 -0.03 -0.03 0.16 -0.04 1.80 1.85 1jfnA10 ARG 93 HG2 0.16 -0.00 -0.02 -0.04 1.67 1.76 1jfnA10 ARG 93 HG3 -0.02 -0.01 -0.04 -0.04 1.67 1.56 1jfnA10 ARG 93 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 1jfnA10 ARG 93 HD3 0.06 0.02 -0.01 -0.04 3.22 3.24 1jfnA10 TRP 94 H -0.42 0.16 0.17 -0.55 7.97 7.33 1jfnA10 TRP 94 HA 0.06 0.08 0.58 -0.75 4.62 4.59 1jfnA10 TRP 94 HB2 0.21 0.02 -0.15 -0.04 3.23 3.27 1jfnA10 TRP 94 HB3 0.13 0.10 -0.40 -0.04 3.23 3.01 1jfnA10 TRP 94 HD1 -0.09 0.00 -0.13 -0.04 7.22 6.96 1jfnA10 TRP 94 HE1 -0.12 0.02 -0.04 -0.04 10.20 10.03 1jfnA10 TRP 94 HE3 -0.16 0.10 -0.49 -0.04 7.59 7.00 1jfnA10 TRP 94 HZ2 -0.13 0.02 -0.04 -0.04 7.44 7.25 1jfnA10 TRP 94 HZ3 -0.92 -0.04 -0.23 -0.04 7.13 5.90 1jfnA10 TRP 94 HH2 -0.06 0.01 -0.06 -0.04 7.19 7.05 1jfnA10 GLU 95 H 0.43 0.74 0.28 -0.55 8.60 9.51 1jfnA10 GLU 95 HA -0.38 0.14 0.76 -0.75 4.29 4.06 1jfnA10 GLU 95 HB2 0.06 0.01 0.01 -0.04 2.09 2.13 1jfnA10 GLU 95 HB3 0.03 -0.11 0.15 -0.04 1.99 2.02 1jfnA10 GLU 95 HG2 -0.36 0.20 0.07 -0.04 2.34 2.20 1jfnA10 GLU 95 HG3 -0.15 -0.11 -0.57 -0.04 2.34 1.47 1jfnA10 TYR 96 H 0.30 0.07 0.18 -0.55 8.29 8.29 1jfnA10 TYR 96 HA 0.48 0.19 0.71 -0.75 4.56 5.18 1jfnA10 TYR 96 HB2 0.18 -0.10 0.13 -0.04 3.06 3.23 1jfnA10 TYR 96 HB3 0.14 0.13 0.11 -0.04 2.98 3.32 1jfnA10 TYR 96 HD2 0.29 0.17 -0.14 -0.04 7.15 7.43 1jfnA10 TYR 96 HE2 0.26 0.06 -0.06 -0.04 6.85 7.07 1jfnA10 CYS 97 H 0.34 0.45 0.21 -0.55 8.50 8.95 1jfnA10 CYS 97 HA 0.20 0.20 0.83 -0.75 4.58 5.05 1jfnA10 CYS 97 HB2 -0.09 -0.01 0.01 -0.04 2.97 2.84 1jfnA10 CYS 97 HB3 -0.13 0.07 -0.04 -0.04 2.97 2.82 1jfnA10 ASN 98 H 0.11 0.36 -0.11 -0.55 8.53 8.35 1jfnA10 ASN 98 HA 0.00 0.03 0.33 -0.75 4.76 4.37 1jfnA10 ASN 98 HB2 0.43 0.04 0.06 -0.04 2.88 3.38 1jfnA10 ASN 98 HB3 0.16 -0.05 0.13 -0.04 2.79 2.99 1jfnA10 ASN 98 HD21 0.08 0.64 0.21 -0.04 7.03 7.92 1jfnA10 ASN 98 HD22 0.06 -0.05 0.01 -0.04 7.74 7.72 1jfnA10 LEU 99 H -0.11 0.49 0.21 -0.55 8.37 8.41 1jfnA10 LEU 99 HA -0.14 -0.07 0.45 -0.75 4.35 3.83 1jfnA10 LEU 99 HB2 -0.02 -0.01 -0.39 -0.04 1.64 1.19 1jfnA10 LEU 99 HB3 -0.38 0.11 0.01 -0.04 1.64 1.33 1jfnA10 LEU 99 HG -0.31 0.20 -0.41 -0.04 1.64 1.08 1jfnA10 LEU 99 HD13 -0.77 0.00 -0.08 -0.04 0.93 0.04 1jfnA10 LEU 99 HD23 -1.09 -0.01 -0.54 -0.04 0.89 -0.79 1jfnA10 THR 100 H -0.05 0.34 -0.30 -0.55 8.28 7.72 1jfnA10 THR 100 HA 0.14 0.15 0.77 -0.75 4.39 4.69 1jfnA10 THR 100 HB -0.06 -0.02 0.04 -0.04 4.32 4.24 1jfnA10 THR 100 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.01 1jfnA10 GLN 101 H -0.20 0.09 0.11 -0.55 8.47 7.93 1jfnA10 GLN 101 HA -2.26 0.16 0.33 -0.75 4.36 1.85 1jfnA10 GLN 101 HB2 -0.07 -0.06 0.22 -0.04 2.15 2.19 1jfnA10 GLN 101 HB3 -0.19 -0.07 0.24 -0.04 2.02 1.96 1jfnA10 GLN 101 HG2 -0.17 0.09 -0.02 -0.04 2.40 2.26 1jfnA10 GLN 101 HG3 0.20 0.15 0.11 -0.04 2.39 2.81 1jfnA10 GLN 101 HE21 0.12 0.06 0.05 -0.04 6.97 7.16 1jfnA10 GLN 101 HE22 0.04 -0.10 0.01 -0.04 7.69 7.60 1jfnA10 CYS 102 H -0.71 0.30 0.71 -0.55 8.50 8.25 1jfnA10 CYS 102 HA -0.20 0.08 0.91 -0.75 4.58 4.61 1jfnA10 CYS 102 HB2 -0.11 -0.01 0.11 -0.04 2.97 2.91 1jfnA10 CYS 102 HB3 -0.20 -0.05 0.29 -0.04 2.97 2.97 1jfnA10 PRO 103 HA -0.35 0.06 0.43 -0.51 4.44 4.07 1jfnA10 PRO 103 HB2 -0.12 0.01 0.11 -0.04 2.28 2.24 1jfnA10 PRO 103 HB3 -0.14 0.01 0.07 -0.04 2.02 1.92 1jfnA10 PRO 103 HG2 -0.09 0.04 -0.04 -0.04 2.03 1.90 1jfnA10 PRO 103 HG3 -0.09 -0.01 -0.01 -0.04 2.03 1.89 1jfnA10 PRO 103 HD2 -0.11 0.06 0.20 -0.04 3.68 3.79 1jfnA10 PRO 103 HD3 -0.14 0.29 0.25 -0.04 3.65 4.00 1jfnA10 VAL 104 H -0.18 0.04 0.13 -0.55 8.24 7.69 1jfnA10 VAL 104 HA -0.06 0.25 0.80 -0.75 4.13 4.37 1jfnA10 VAL 104 HB -0.05 -0.04 -0.05 -0.04 2.12 1.95 1jfnA10 VAL 104 HG13 0.01 0.03 0.03 -0.04 0.97 1.00 1jfnA10 VAL 104 HG23 -0.13 0.04 -0.16 -0.04 0.95 0.67 1jfnA10 THR 105 H -0.02 0.16 0.09 -0.55 8.28 7.96 1jfnA10 THR 105 HA -0.02 0.08 0.48 -0.75 4.39 4.17 1jfnA10 THR 105 HB -0.01 -0.01 0.23 -0.04 4.32 4.50 1jfnA10 THR 105 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.14 1jfnA10 GLU 106 H -0.02 0.25 0.31 -0.55 8.60 8.59 1jfnA10 GLU 106 HA -0.01 0.05 0.43 -0.75 4.29 4.01 1jfnA10 GLU 106 HB2 -0.00 -0.03 0.04 -0.04 2.09 2.06 1jfnA10 GLU 106 HB3 -0.00 0.23 -0.39 -0.04 1.99 1.79 1jfnA10 GLU 106 HG2 -0.03 0.05 -0.20 -0.04 2.34 2.12 1jfnA10 GLU 106 HG3 -0.01 0.00 -0.25 -0.04 2.34 2.04 1jfnA10 SER 107 H -0.03 0.23 0.25 -0.55 8.46 8.36 1jfnA10 SER 107 HA -0.01 0.23 0.86 -0.75 4.49 4.81 1jfnA10 SER 107 HB2 -0.02 -0.14 0.13 -0.04 3.95 3.89 1jfnA10 SER 107 HB3 -0.01 0.10 -0.03 -0.04 3.93 3.95 1jfnA10 SER 108 H -0.02 0.15 0.08 -0.55 8.46 8.13 1jfnA10 SER 108 HA -0.03 0.22 0.71 -0.75 4.49 4.63 1jfnA10 SER 108 HB2 -0.01 -0.02 -0.00 -0.04 3.95 3.87 1jfnA10 SER 108 HB3 -0.02 -0.00 0.21 -0.04 3.93 4.08 1jfnA10 VAL 109 H -0.03 0.14 -0.04 -0.55 8.24 7.77 1jfnA10 VAL 109 HA -0.02 0.19 0.80 -0.75 4.13 4.34 1jfnA10 VAL 109 HB -0.01 0.03 0.05 -0.04 2.12 2.15 1jfnA10 VAL 109 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.87 1jfnA10 VAL 109 HG23 -0.02 0.02 0.11 -0.04 0.95 1.02 1jfnA10 LEU 110 H -0.02 0.31 0.02 -0.55 8.37 8.13 1jfnA10 LEU 110 HA -0.04 0.18 0.60 -0.75 4.35 4.34 1jfnA10 LEU 110 HB2 -0.03 0.02 0.06 -0.04 1.64 1.65 1jfnA10 LEU 110 HB3 -0.02 0.01 0.14 -0.04 1.64 1.72 1jfnA10 LEU 110 HG -0.05 0.03 0.01 -0.04 1.64 1.60 1jfnA10 LEU 110 HD13 -0.03 0.00 0.03 -0.04 0.93 0.89 1jfnA10 LEU 110 HD23 -0.04 0.01 0.14 -0.04 0.89 0.95 1jfnA10 ALA 111 H -0.02 0.11 -0.81 -0.55 8.40 7.14 1jfnA10 ALA 111 HA -0.01 0.17 0.81 -0.75 4.34 4.56 1jfnA10 ALA 111 HB3 -0.01 0.02 0.02 -0.04 1.41 1.41 1jfnA10 THR 112 H -0.01 0.23 -0.08 -0.55 8.28 7.88 1jfnA10 THR 112 HA 0.00 0.13 0.47 -0.75 4.39 4.23 1jfnA10 THR 112 HB 0.01 0.04 -0.02 -0.04 4.32 4.30 1jfnA10 THR 112 HG23 0.01 0.00 0.03 -0.04 1.22 1.23 1jfnA10 SER 113 H -0.00 0.01 -0.18 -0.55 8.46 7.74 1jfnA10 SER 113 HA 0.01 0.10 0.40 -0.75 4.49 4.24 1jfnA10 SER 113 HB2 -0.00 -0.07 0.11 -0.04 3.95 3.95 1jfnA10 SER 113 HB3 0.00 0.06 -0.03 -0.04 3.93 3.92 1jfnA10 THR 114 H -0.00 0.02 -0.28 -0.55 8.28 7.46 1jfnA10 THR 114 HA 0.00 0.11 0.43 -0.75 4.39 4.18 1jfnA10 THR 114 HB -0.00 0.01 0.14 -0.04 4.32 4.42 1jfnA10 THR 114 HG23 -0.00 -0.01 -0.00 -0.04 1.22 1.16 1jfnA10 ALA 115 H 0.00 0.74 -0.01 -0.55 8.40 8.59 1jfnA10 ALA 115 HA 0.00 0.14 0.86 -0.75 4.34 4.59 1jfnA10 ALA 115 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 1jfnA10 VAL 116 H 0.00 0.12 0.15 -0.55 8.24 7.96 1jfnA10 VAL 116 HA 0.00 0.08 0.35 -0.75 4.13 3.80 1jfnA10 VAL 116 HB 0.00 0.00 0.14 -0.04 2.12 2.22 1jfnA10 VAL 116 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 1jfnA10 VAL 116 HG23 0.00 -0.00 0.05 -0.04 0.95 0.97 1jfnA10 SER 117 H 0.00 -0.04 -0.58 -0.55 8.46 7.30 1jfnA10 SER 117 HA 0.00 0.05 0.65 -0.75 4.49 4.44 1jfnA10 SER 117 HB2 0.01 -0.05 0.04 -0.04 3.95 3.91 1jfnA10 SER 117 HB3 0.01 -0.04 0.03 -0.04 3.93 3.88 1jfnA10 GLU 118 H 0.00 0.05 0.10 -0.55 8.60 8.21 1jfnA10 GLU 118 HA 0.00 0.14 0.52 -0.75 4.29 4.20 1jfnA10 GLU 118 HB2 0.00 -0.03 0.17 -0.04 2.09 2.19 1jfnA10 GLU 118 HB3 0.00 0.22 -0.23 -0.04 1.99 1.94 1jfnA10 GLU 118 HG2 0.00 -0.06 -0.10 -0.04 2.34 2.14 1jfnA10 GLU 118 HG3 0.00 -0.04 -0.04 -0.04 2.34 2.22 1jfnA10 GLN 119 H 0.00 0.02 0.02 -0.55 8.47 7.97 1jfnA10 GLN 119 HA 0.00 0.18 0.44 -0.75 4.36 4.23 1jfnA10 GLN 119 HB2 0.00 -0.03 0.12 -0.04 2.15 2.20 1jfnA10 GLN 119 HB3 0.00 0.04 0.08 -0.04 2.02 2.11 1jfnA10 GLN 119 HG2 0.00 0.05 0.03 -0.04 2.40 2.44 1jfnA10 GLN 119 HG3 0.00 -0.04 -0.03 -0.04 2.39 2.28 1jfnA10 GLN 119 HE21 0.00 0.01 0.01 -0.04 6.97 6.96 1jfnA10 GLN 119 HE22 0.00 0.00 0.01 -0.04 7.69 7.66