============================================================================= 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 26.766 24.936 2.081 -99.200 -91.000 HIS 5 0.900 19.967 20.781 1.005 -99.200 -91.000 HIS 6 0.900 24.780 22.933 -4.812 -99.200 -91.000 HIS 7 0.900 24.368 15.816 -3.465 -99.200 -91.000 HIS 8 0.900 19.594 15.615 -9.998 -99.200 -91.000 HIS 9 0.900 20.227 11.144 -1.870 -99.200 -91.000 TYR 26 0.840 -0.942 6.750 0.715 -99.200 -91.000 HIS 27 0.900 4.200 10.471 -4.058 -99.200 -91.000 TYR 33 0.840 3.775 -0.516 -0.693 -99.200 -91.000 PHE 37 1.000 2.215 -1.748 3.906 -99.200 -91.000 TRP 49 1.040 -4.545 -10.037 -3.143 -99.200 -91.000 TRP6 49 1.020 -5.892 -8.191 -2.450 -99.200 -91.000 HIS 55 0.900 -10.726 -15.035 4.951 -99.200 -91.000 TRP 56 1.040 -12.687 -20.292 -2.734 -99.200 -91.000 TRP6 56 1.020 -11.806 -22.444 -3.267 -99.200 -91.000 HIS 57 0.900 -10.669 -13.949 -3.986 -99.200 -91.000 TYR 63 0.840 -9.718 -14.926 -11.737 -99.200 -91.000 TYR 64 0.840 -10.186 -7.821 -13.633 -99.200 -91.000 TYR 73 0.840 1.358 -5.989 -3.697 -99.200 -91.000 TRP 84 1.040 -8.545 -2.820 -0.731 -99.200 -91.000 TRP6 84 1.020 -9.632 -4.870 -1.326 -99.200 -91.000 TYR 86 0.840 -9.756 -10.433 0.172 -99.200 -91.000 TRP 94 1.040 -13.062 -5.850 4.485 -99.200 -91.000 TRP6 94 1.020 -12.289 -3.588 4.656 -99.200 -91.000 TYR 96 0.840 -8.865 0.893 3.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jfnA13 ALA 1 HA -0.01 0.01 0.16 -0.75 4.34 3.74 1jfnA13 ALA 1 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 1jfnA13 ARG 2 H 0.04 0.22 0.09 -0.55 8.46 8.26 1jfnA13 ARG 2 HA -0.04 0.10 0.42 -0.75 4.34 4.06 1jfnA13 ARG 2 HB2 0.11 -0.05 0.13 -0.04 1.90 2.06 1jfnA13 ARG 2 HB3 0.05 -0.01 -0.04 -0.04 1.80 1.76 1jfnA13 ARG 2 HG2 0.01 0.03 0.02 -0.04 1.67 1.69 1jfnA13 ARG 2 HG3 0.03 0.00 0.01 -0.04 1.67 1.67 1jfnA13 ARG 2 HD2 0.07 0.01 0.03 -0.04 3.22 3.29 1jfnA13 ARG 2 HD3 0.11 -0.03 0.01 -0.04 3.22 3.28 1jfnA13 ILE 3 H -0.04 0.08 -0.16 -0.55 8.25 7.58 1jfnA13 ILE 3 HA -0.30 -0.03 0.27 -0.75 4.18 3.36 1jfnA13 ILE 3 HB -0.14 0.22 -0.20 -0.04 1.89 1.73 1jfnA13 ILE 3 HG12 -0.14 -0.01 -0.07 -0.04 1.49 1.23 1jfnA13 ILE 3 HG13 -0.08 0.05 -0.53 -0.04 1.21 0.61 1jfnA13 ILE 3 HG23 -0.30 -0.03 -0.08 -0.04 0.93 0.48 1jfnA13 ILE 3 HD13 -0.11 -0.01 -0.07 -0.04 0.88 0.65 1jfnA13 HIS 4 H -0.07 -0.03 -0.04 -0.55 8.41 7.72 1jfnA13 HIS 4 HA 0.03 0.26 0.71 -0.75 4.63 4.88 1jfnA13 HIS 4 HB2 0.17 -0.06 0.00 -0.04 3.26 3.33 1jfnA13 HIS 4 HB3 0.20 -0.01 -0.03 -0.04 3.20 3.31 1jfnA13 HIS 4 HD2 0.07 -0.03 -0.03 -0.04 6.97 6.92 1jfnA13 HIS 4 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 1jfnA13 HIS 5 H 0.16 -0.08 0.08 -0.55 8.41 8.03 1jfnA13 HIS 5 HA 0.12 0.14 0.35 -0.75 4.63 4.49 1jfnA13 HIS 5 HB2 0.11 0.11 -0.53 -0.04 3.26 2.91 1jfnA13 HIS 5 HB3 0.13 -0.03 -0.01 -0.04 3.20 3.24 1jfnA13 HIS 5 HD2 0.06 0.11 0.09 -0.04 6.97 7.18 1jfnA13 HIS 5 HE1 -0.00 -0.01 0.03 -0.04 7.75 7.73 1jfnA13 HIS 6 H -0.23 0.05 0.01 -0.55 8.41 7.70 1jfnA13 HIS 6 HA 0.04 0.12 0.77 -0.75 4.63 4.80 1jfnA13 HIS 6 HB2 0.06 0.05 0.05 -0.04 3.26 3.38 1jfnA13 HIS 6 HB3 0.10 0.11 -0.18 -0.04 3.20 3.19 1jfnA13 HIS 6 HD2 0.06 0.08 0.07 -0.04 6.97 7.14 1jfnA13 HIS 6 HE1 0.13 0.04 0.04 -0.04 7.75 7.91 1jfnA13 HIS 7 H -0.14 0.02 0.09 -0.55 8.41 7.83 1jfnA13 HIS 7 HA 0.02 0.11 0.36 -0.75 4.63 4.37 1jfnA13 HIS 7 HB2 -0.02 0.07 0.08 -0.04 3.26 3.35 1jfnA13 HIS 7 HB3 -0.12 0.15 -0.19 -0.04 3.20 2.99 1jfnA13 HIS 7 HD2 -0.14 -0.19 -0.47 -0.04 6.97 6.12 1jfnA13 HIS 7 HE1 0.08 -0.10 -0.33 -0.04 7.75 7.35 1jfnA13 HIS 8 H 0.04 -0.05 0.13 -0.55 8.41 8.00 1jfnA13 HIS 8 HA -0.12 -0.04 0.34 -0.75 4.63 4.06 1jfnA13 HIS 8 HB2 -0.01 -0.02 -0.52 -0.04 3.26 2.67 1jfnA13 HIS 8 HB3 -0.01 0.12 0.23 -0.04 3.20 3.49 1jfnA13 HIS 8 HD2 -0.00 0.04 0.01 -0.04 6.97 6.97 1jfnA13 HIS 8 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.70 1jfnA13 HIS 9 H -0.61 -0.17 -0.26 -0.55 8.41 6.84 1jfnA13 HIS 9 HA -0.19 -0.08 0.23 -0.75 4.63 3.84 1jfnA13 HIS 9 HB2 -0.14 -0.13 -0.44 -0.04 3.26 2.51 1jfnA13 HIS 9 HB3 -0.05 0.28 -0.01 -0.04 3.20 3.37 1jfnA13 HIS 9 HD2 -0.07 0.01 -0.05 -0.04 6.97 6.82 1jfnA13 HIS 9 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 1jfnA13 ILE 10 H 0.30 -0.00 0.08 -0.55 8.25 8.08 1jfnA13 ILE 10 HA 0.16 -0.01 0.33 -0.75 4.18 3.91 1jfnA13 ILE 10 HB 0.06 0.02 0.13 -0.04 1.89 2.05 1jfnA13 ILE 10 HG12 -0.02 -0.20 -0.04 -0.04 1.49 1.19 1jfnA13 ILE 10 HG13 0.02 -0.06 0.07 -0.04 1.21 1.20 1jfnA13 ILE 10 HG23 -0.16 0.02 0.02 -0.04 0.93 0.77 1jfnA13 ILE 10 HD13 -0.00 0.02 0.06 -0.04 0.88 0.92 1jfnA13 GLU 11 H 0.06 0.02 0.15 -0.55 8.60 8.30 1jfnA13 GLU 11 HA 0.06 0.15 0.40 -0.75 4.29 4.14 1jfnA13 GLU 11 HB2 0.02 -0.14 0.14 -0.04 2.09 2.07 1jfnA13 GLU 11 HB3 0.02 0.05 -0.00 -0.04 1.99 2.01 1jfnA13 GLU 11 HG2 0.05 0.10 0.08 -0.04 2.34 2.53 1jfnA13 GLU 11 HG3 0.04 -0.04 0.10 -0.04 2.34 2.39 1jfnA13 GLY 12 H 0.00 -0.11 -0.21 -0.55 8.43 7.57 1jfnA13 GLY 12 HA2 -0.04 0.03 0.17 -0.51 4.01 3.67 1jfnA13 GLY 12 HA3 -0.01 0.17 0.65 -0.51 4.01 4.31 1jfnA13 ARG 13 H -0.03 -0.01 0.08 -0.55 8.46 7.95 1jfnA13 ARG 13 HA -0.01 0.14 0.67 -0.75 4.34 4.39 1jfnA13 ARG 13 HB2 -0.01 -0.05 0.09 -0.04 1.90 1.89 1jfnA13 ARG 13 HB3 -0.02 -0.12 0.22 -0.04 1.80 1.84 1jfnA13 ARG 13 HG2 -0.01 0.07 -0.18 -0.04 1.67 1.51 1jfnA13 ARG 13 HG3 -0.01 -0.00 0.01 -0.04 1.67 1.63 1jfnA13 ARG 13 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.17 1jfnA13 ARG 13 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.14 1jfnA13 ALA 14 H -0.03 -0.08 0.10 -0.55 8.40 7.85 1jfnA13 ALA 14 HA -0.02 0.01 0.35 -0.75 4.34 3.92 1jfnA13 ALA 14 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.42 1jfnA13 PRO 15 HA -0.02 0.14 0.39 -0.51 4.44 4.44 1jfnA13 PRO 15 HB2 -0.01 -0.10 0.13 -0.04 2.28 2.25 1jfnA13 PRO 15 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1jfnA13 PRO 15 HG2 -0.01 0.12 -0.08 -0.04 2.03 2.01 1jfnA13 PRO 15 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1jfnA13 PRO 15 HD2 -0.02 0.07 0.14 -0.04 3.68 3.82 1jfnA13 PRO 15 HD3 -0.01 0.11 0.17 -0.04 3.65 3.88 1jfnA13 THR 16 H -0.02 -0.01 0.14 -0.55 8.28 7.84 1jfnA13 THR 16 HA -0.03 0.24 0.82 -0.75 4.39 4.66 1jfnA13 THR 16 HB -0.02 -0.10 0.13 -0.04 4.32 4.29 1jfnA13 THR 16 HG23 -0.03 0.00 -0.06 -0.04 1.22 1.09 1jfnA13 GLU 17 H -0.02 -0.01 0.15 -0.55 8.60 8.17 1jfnA13 GLU 17 HA -0.01 -0.00 0.44 -0.75 4.29 3.95 1jfnA13 GLU 17 HB2 -0.01 0.01 0.16 -0.04 2.09 2.20 1jfnA13 GLU 17 HB3 -0.01 0.02 0.14 -0.04 1.99 2.10 1jfnA13 GLU 17 HG2 -0.01 -0.13 0.05 -0.04 2.34 2.21 1jfnA13 GLU 17 HG3 -0.01 0.02 0.03 -0.04 2.34 2.35 1jfnA13 GLN 18 H -0.01 -0.02 0.22 -0.55 8.47 8.12 1jfnA13 GLN 18 HA -0.00 0.13 0.44 -0.75 4.36 4.17 1jfnA13 GLN 18 HB2 -0.01 0.14 -0.39 -0.04 2.15 1.86 1jfnA13 GLN 18 HB3 -0.01 0.01 -0.10 -0.04 2.02 1.88 1jfnA13 GLN 18 HG2 0.00 -0.04 0.04 -0.04 2.40 2.36 1jfnA13 GLN 18 HG3 0.00 -0.01 0.15 -0.04 2.39 2.49 1jfnA13 GLN 18 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1jfnA13 GLN 18 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 1jfnA13 SER 19 H 0.00 -0.07 0.13 -0.55 8.46 7.98 1jfnA13 SER 19 HA 0.02 0.05 0.42 -0.75 4.49 4.23 1jfnA13 SER 19 HB2 0.01 -0.03 0.17 -0.04 3.95 4.07 1jfnA13 SER 19 HB3 0.04 0.03 0.00 -0.04 3.93 3.96 1jfnA13 PRO 20 HA 0.03 0.14 0.52 -0.51 4.44 4.62 1jfnA13 PRO 20 HB2 0.04 -0.02 0.04 -0.04 2.28 2.30 1jfnA13 PRO 20 HB3 0.03 0.08 0.15 -0.04 2.02 2.23 1jfnA13 PRO 20 HG2 0.06 -0.10 0.25 -0.04 2.03 2.19 1jfnA13 PRO 20 HG3 0.03 0.09 0.17 -0.04 2.03 2.28 1jfnA13 PRO 20 HD2 0.05 -0.02 0.29 -0.04 3.68 3.95 1jfnA13 PRO 20 HD3 0.02 0.39 0.34 -0.04 3.65 4.36 1jfnA13 GLY 21 H 0.08 0.12 0.06 -0.55 8.43 8.14 1jfnA13 GLY 21 HA2 0.10 -0.01 0.22 -0.51 4.01 3.81 1jfnA13 GLY 21 HA3 0.06 0.26 0.85 -0.51 4.01 4.67 1jfnA13 VAL 22 H 0.09 0.05 0.08 -0.55 8.24 7.91 1jfnA13 VAL 22 HA 0.18 0.19 0.90 -0.75 4.13 4.65 1jfnA13 VAL 22 HB 0.09 -0.01 -0.01 -0.04 2.12 2.15 1jfnA13 VAL 22 HG13 0.06 0.02 -0.20 -0.04 0.97 0.81 1jfnA13 VAL 22 HG23 0.06 0.01 0.04 -0.04 0.95 1.01 1jfnA13 GLN 23 H 0.31 0.18 0.01 -0.55 8.47 8.43 1jfnA13 GLN 23 HA 0.09 0.08 0.40 -0.75 4.36 4.18 1jfnA13 GLN 23 HB2 0.16 0.06 -0.63 -0.04 2.15 1.70 1jfnA13 GLN 23 HB3 0.15 -0.02 0.17 -0.04 2.02 2.28 1jfnA13 GLN 23 HG2 0.01 -0.00 0.09 -0.04 2.40 2.45 1jfnA13 GLN 23 HG3 0.02 0.05 0.14 -0.04 2.39 2.56 1jfnA13 GLN 23 HE21 -0.06 0.07 0.23 -0.04 6.97 7.17 1jfnA13 GLN 23 HE22 -0.34 -0.10 0.12 -0.04 7.69 7.33 1jfnA13 ASP 24 H 0.13 0.12 0.07 -0.55 8.40 8.17 1jfnA13 ASP 24 HA 0.16 0.45 0.52 -0.75 4.63 5.00 1jfnA13 ASP 24 HB2 0.12 0.00 0.07 -0.04 2.71 2.86 1jfnA13 ASP 24 HB3 0.16 -0.03 0.13 -0.04 2.70 2.91 1jfnA13 CYS 25 H -0.00 0.91 0.10 -0.55 8.50 8.96 1jfnA13 CYS 25 HA -0.03 0.01 0.72 -0.75 4.58 4.53 1jfnA13 CYS 25 HB2 -0.08 0.08 0.05 -0.04 2.97 2.97 1jfnA13 CYS 25 HB3 -0.01 -0.04 -0.58 -0.04 2.97 2.30 1jfnA13 TYR 26 H -0.39 0.91 0.54 -0.55 8.29 8.80 1jfnA13 TYR 26 HA -0.01 0.17 0.72 -0.75 4.56 4.69 1jfnA13 TYR 26 HB2 0.09 -0.19 0.13 -0.04 3.06 3.04 1jfnA13 TYR 26 HB3 0.03 0.12 -0.30 -0.04 2.98 2.79 1jfnA13 TYR 26 HD2 0.00 -0.24 -0.61 -0.04 7.15 6.26 1jfnA13 TYR 26 HE2 -0.02 0.17 -0.49 -0.04 6.85 6.46 1jfnA13 HIS 27 H 0.36 0.14 0.13 -0.55 8.41 8.50 1jfnA13 HIS 27 HA -0.05 0.18 1.01 -0.75 4.63 5.02 1jfnA13 HIS 27 HB2 0.01 0.02 -0.02 -0.04 3.26 3.23 1jfnA13 HIS 27 HB3 0.04 0.00 0.12 -0.04 3.20 3.32 1jfnA13 HIS 27 HD2 -0.05 0.03 -0.06 -0.04 6.97 6.85 1jfnA13 HIS 27 HE1 -0.01 0.02 0.01 -0.04 7.75 7.72 1jfnA13 GLY 28 H -0.03 0.21 0.09 -0.55 8.43 8.15 1jfnA13 GLY 28 HA2 0.12 0.07 0.41 -0.51 4.01 4.10 1jfnA13 GLY 28 HA3 0.16 0.10 0.62 -0.51 4.01 4.38 1jfnA13 ASP 29 H 0.16 0.23 0.14 -0.55 8.40 8.38 1jfnA13 ASP 29 HA -0.20 0.42 0.54 -0.75 4.63 4.64 1jfnA13 ASP 29 HB2 0.03 -0.15 -0.00 -0.04 2.71 2.55 1jfnA13 ASP 29 HB3 -0.03 -0.00 -0.02 -0.04 2.70 2.61 1jfnA13 GLY 30 H 0.22 0.13 -0.17 -0.55 8.43 8.06 1jfnA13 GLY 30 HA2 0.22 -0.07 0.33 -0.51 4.01 3.98 1jfnA13 GLY 30 HA3 -0.08 0.15 0.35 -0.51 4.01 3.92 1jfnA13 GLN 31 H 0.05 -0.08 -0.90 -0.55 8.47 6.99 1jfnA13 GLN 31 HA 0.03 0.04 0.44 -0.75 4.36 4.12 1jfnA13 GLN 31 HB2 0.05 -0.12 0.09 -0.04 2.15 2.13 1jfnA13 GLN 31 HB3 0.04 0.07 -0.02 -0.04 2.02 2.07 1jfnA13 GLN 31 HG2 0.01 0.14 0.12 -0.04 2.40 2.64 1jfnA13 GLN 31 HG3 0.02 0.02 0.06 -0.04 2.39 2.44 1jfnA13 GLN 31 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 1jfnA13 GLN 31 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 1jfnA13 SER 32 H 0.10 0.00 -0.15 -0.55 8.46 7.86 1jfnA13 SER 32 HA 0.07 0.22 0.58 -0.75 4.49 4.60 1jfnA13 SER 32 HB2 0.06 -0.08 0.11 -0.04 3.95 4.00 1jfnA13 SER 32 HB3 0.03 -0.02 0.13 -0.04 3.93 4.03 1jfnA13 TYR 33 H 0.23 0.33 -0.99 -0.55 8.29 7.31 1jfnA13 TYR 33 HA 0.06 -0.06 0.36 -0.75 4.56 4.17 1jfnA13 TYR 33 HB2 0.05 0.11 0.17 -0.04 3.06 3.35 1jfnA13 TYR 33 HB3 0.17 0.04 -0.02 -0.04 2.98 3.13 1jfnA13 TYR 33 HD2 0.06 -0.03 -0.18 -0.04 7.15 6.96 1jfnA13 TYR 33 HE2 -0.18 0.02 0.06 -0.04 6.85 6.72 1jfnA13 ARG 34 H -0.78 0.06 0.13 -0.55 8.46 7.32 1jfnA13 ARG 34 HA -0.04 0.10 0.34 -0.75 4.34 3.98 1jfnA13 ARG 34 HB2 0.02 -0.09 0.19 -0.04 1.90 1.97 1jfnA13 ARG 34 HB3 0.05 0.02 0.11 -0.04 1.80 1.94 1jfnA13 ARG 34 HG2 -0.11 0.07 0.09 -0.04 1.67 1.68 1jfnA13 ARG 34 HG3 -0.31 0.02 0.11 -0.04 1.67 1.45 1jfnA13 ARG 34 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 1jfnA13 ARG 34 HD3 -0.01 -0.00 0.02 -0.04 3.22 3.19 1jfnA13 GLY 35 H 0.30 -0.13 0.06 -0.55 8.43 8.11 1jfnA13 GLY 35 HA2 -0.99 0.12 0.25 -0.51 4.01 2.88 1jfnA13 GLY 35 HA3 -0.41 0.12 0.45 -0.51 4.01 3.66 1jfnA13 SER 36 H 0.37 -0.04 0.11 -0.55 8.46 8.35 1jfnA13 SER 36 HA 0.28 0.16 0.54 -0.75 4.49 4.72 1jfnA13 SER 36 HB2 0.09 0.04 0.16 -0.04 3.95 4.20 1jfnA13 SER 36 HB3 0.01 0.16 -0.31 -0.04 3.93 3.75 1jfnA13 PHE 37 H 0.49 0.16 0.06 -0.55 8.34 8.50 1jfnA13 PHE 37 HA 0.04 0.22 0.56 -0.75 4.62 4.69 1jfnA13 PHE 37 HB2 -1.19 -0.06 0.10 -0.04 3.15 1.96 1jfnA13 PHE 37 HB3 -0.51 0.02 0.15 -0.04 3.06 2.68 1jfnA13 PHE 37 HD2 0.01 -0.04 -0.02 -0.04 7.28 7.19 1jfnA13 PHE 37 HE2 0.08 -0.21 -0.30 -0.04 7.38 6.92 1jfnA13 PHE 37 HZ 0.08 0.08 0.04 -0.04 7.32 7.47 1jfnA13 SER 38 H 0.01 0.47 -0.55 -0.55 8.46 7.84 1jfnA13 SER 38 HA -0.15 0.10 0.29 -0.75 4.49 3.97 1jfnA13 SER 38 HB2 -0.01 0.02 -0.05 -0.04 3.95 3.87 1jfnA13 SER 38 HB3 -0.06 0.04 0.10 -0.04 3.93 3.96 1jfnA13 THR 39 H -0.66 0.92 -0.19 -0.55 8.28 7.79 1jfnA13 THR 39 HA -0.24 0.36 0.96 -0.75 4.39 4.71 1jfnA13 THR 39 HB -1.23 -0.07 0.06 -0.04 4.32 3.04 1jfnA13 THR 39 HG23 -0.17 0.03 -0.03 -0.04 1.22 1.01 1jfnA13 THR 40 H -0.11 0.35 -0.02 -0.55 8.28 7.95 1jfnA13 THR 40 HA 0.03 0.48 0.70 -0.75 4.39 4.84 1jfnA13 THR 40 HB 0.00 -0.01 0.00 -0.04 4.32 4.28 1jfnA13 THR 40 HG23 -0.05 0.03 -0.32 -0.04 1.22 0.83 1jfnA13 VAL 41 H 0.12 0.68 0.03 -0.55 8.24 8.52 1jfnA13 VAL 41 HA 0.11 0.05 0.20 -0.75 4.13 3.73 1jfnA13 VAL 41 HB 0.09 -0.07 0.03 -0.04 2.12 2.13 1jfnA13 VAL 41 HG13 0.06 0.02 -0.08 -0.04 0.97 0.93 1jfnA13 VAL 41 HG23 0.20 -0.00 -0.30 -0.04 0.95 0.81 1jfnA13 THR 42 H 0.01 -0.04 -0.69 -0.55 8.28 7.01 1jfnA13 THR 42 HA -0.00 0.17 0.54 -0.75 4.39 4.34 1jfnA13 THR 42 HB -0.03 -0.11 -0.06 -0.04 4.32 4.07 1jfnA13 THR 42 HG23 -0.03 0.02 0.03 -0.04 1.22 1.20 1jfnA13 GLY 43 H -0.01 0.89 -0.23 -0.55 8.43 8.54 1jfnA13 GLY 43 HA2 -0.04 0.02 0.31 -0.51 4.01 3.80 1jfnA13 GLY 43 HA3 -0.02 0.12 0.60 -0.51 4.01 4.20 1jfnA13 ARG 44 H -0.04 -0.13 -0.30 -0.55 8.46 7.43 1jfnA13 ARG 44 HA -0.04 0.16 0.38 -0.75 4.34 4.08 1jfnA13 ARG 44 HB2 -0.04 -0.02 -0.04 -0.04 1.90 1.76 1jfnA13 ARG 44 HB3 -0.05 0.01 -0.09 -0.04 1.80 1.63 1jfnA13 ARG 44 HG2 -0.03 -0.05 0.02 -0.04 1.67 1.56 1jfnA13 ARG 44 HG3 -0.03 0.06 0.09 -0.04 1.67 1.75 1jfnA13 ARG 44 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.13 1jfnA13 ARG 44 HD3 -0.03 0.07 -0.08 -0.04 3.22 3.13 1jfnA13 THR 45 H -0.05 0.07 0.10 -0.55 8.28 7.85 1jfnA13 THR 45 HA -0.09 0.39 0.97 -0.75 4.39 4.91 1jfnA13 THR 45 HB -0.05 -0.12 0.18 -0.04 4.32 4.29 1jfnA13 THR 45 HG23 -0.07 0.03 -0.01 -0.04 1.22 1.14 1jfnA13 CYS 46 H -0.14 0.33 -0.07 -0.55 8.50 8.08 1jfnA13 CYS 46 HA -0.16 0.35 0.26 -0.75 4.58 4.27 1jfnA13 CYS 46 HB2 -0.25 -0.05 -0.15 -0.04 2.97 2.48 1jfnA13 CYS 46 HB3 -0.20 -0.00 0.03 -0.04 2.97 2.76 1jfnA13 GLN 47 H -0.14 0.44 -0.40 -0.55 8.47 7.82 1jfnA13 GLN 47 HA -0.11 0.07 0.54 -0.75 4.36 4.10 1jfnA13 GLN 47 HB2 0.03 0.07 -1.05 -0.04 2.15 1.16 1jfnA13 GLN 47 HB3 0.15 -0.16 -0.42 -0.04 2.02 1.54 1jfnA13 GLN 47 HG2 -0.21 0.04 -0.13 -0.04 2.40 2.06 1jfnA13 GLN 47 HG3 -0.07 0.24 -0.46 -0.04 2.39 2.06 1jfnA13 GLN 47 HE21 -0.15 0.13 -0.02 -0.04 6.97 6.89 1jfnA13 GLN 47 HE22 -0.13 -0.04 0.04 -0.04 7.69 7.53 1jfnA13 SER 48 H -0.14 0.09 0.04 -0.55 8.46 7.91 1jfnA13 SER 48 HA -0.18 0.08 0.08 -0.75 4.49 3.71 1jfnA13 SER 48 HB2 -0.12 -0.03 -0.01 -0.04 3.95 3.76 1jfnA13 SER 48 HB3 -0.08 -0.03 -0.30 -0.04 3.93 3.48 1jfnA13 TRP 49 H -0.06 0.31 0.12 -0.55 7.97 7.80 1jfnA13 TRP 49 HA -0.09 0.08 0.44 -0.75 4.62 4.30 1jfnA13 TRP 49 HB2 -0.14 0.00 0.15 -0.04 3.23 3.20 1jfnA13 TRP 49 HB3 -0.19 -0.09 0.08 -0.04 3.23 2.99 1jfnA13 TRP 49 HD1 -0.12 0.33 0.13 -0.04 7.22 7.51 1jfnA13 TRP 49 HE1 -0.30 0.61 -0.04 -0.04 10.20 10.44 1jfnA13 TRP 49 HE3 -0.51 0.01 0.11 -0.04 7.59 7.16 1jfnA13 TRP 49 HZ2 -0.70 -0.11 0.21 -0.04 7.44 6.80 1jfnA13 TRP 49 HZ3 -1.69 -0.03 0.03 -0.04 7.13 5.40 1jfnA13 TRP 49 HH2 -1.70 0.17 0.12 -0.04 7.19 5.73 1jfnA13 SER 50 H 0.10 0.07 -0.26 -0.55 8.46 7.82 1jfnA13 SER 50 HA 0.17 0.14 0.30 -0.75 4.49 4.34 1jfnA13 SER 50 HB2 0.02 -0.01 0.01 -0.04 3.95 3.93 1jfnA13 SER 50 HB3 -0.03 -0.05 -0.03 -0.04 3.93 3.78 1jfnA13 SER 51 H -0.12 0.53 -1.11 -0.55 8.46 7.21 1jfnA13 SER 51 HA -0.21 -0.13 0.29 -0.75 4.49 3.69 1jfnA13 SER 51 HB2 -0.29 -0.15 -0.11 -0.04 3.95 3.36 1jfnA13 SER 51 HB3 -0.16 0.12 -0.10 -0.04 3.93 3.75 1jfnA13 MET 52 H -0.30 0.03 0.15 -0.55 8.47 7.80 1jfnA13 MET 52 HA -0.65 0.14 0.76 -0.75 4.52 4.02 1jfnA13 MET 52 HB2 -0.49 -0.03 -0.01 -0.04 2.15 1.57 1jfnA13 MET 52 HB3 -2.11 0.01 0.10 -0.04 2.03 -0.01 1jfnA13 MET 52 HG2 -0.81 0.10 -0.93 -0.04 2.63 0.95 1jfnA13 MET 52 HG3 -0.52 -0.05 -0.02 -0.04 2.56 1.93 1jfnA13 MET 52 HE3 -1.13 -0.01 -0.09 -0.04 2.10 0.83 1jfnA13 THR 53 H -0.17 -0.07 -0.02 -0.55 8.28 7.47 1jfnA13 THR 53 HA 0.02 0.16 0.70 -0.75 4.39 4.51 1jfnA13 THR 53 HB -0.05 0.05 0.05 -0.04 4.32 4.33 1jfnA13 THR 53 HG23 -0.03 -0.00 0.01 -0.04 1.22 1.16 1jfnA13 PRO 54 HA 0.01 0.10 0.43 -0.51 4.44 4.47 1jfnA13 PRO 54 HB2 0.02 0.07 0.03 -0.04 2.28 2.36 1jfnA13 PRO 54 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 1jfnA13 PRO 54 HG2 -0.75 0.01 -0.03 -0.04 2.03 1.22 1jfnA13 PRO 54 HG3 -0.21 0.15 -0.02 -0.04 2.03 1.91 1jfnA13 PRO 54 HD2 -0.21 -0.17 0.02 -0.04 3.68 3.27 1jfnA13 PRO 54 HD3 -0.12 0.14 0.13 -0.04 3.65 3.76 1jfnA13 HIS 55 H -0.90 0.15 -0.09 -0.55 8.41 7.03 1jfnA13 HIS 55 HA 0.09 0.17 0.76 -0.75 4.63 4.90 1jfnA13 HIS 55 HB2 0.02 0.03 0.06 -0.04 3.26 3.33 1jfnA13 HIS 55 HB3 0.03 0.01 0.02 -0.04 3.20 3.21 1jfnA13 HIS 55 HD2 -0.19 -0.02 0.09 -0.04 6.97 6.81 1jfnA13 HIS 55 HE1 -0.01 0.32 -0.01 -0.04 7.75 8.00 1jfnA13 TRP 56 H 0.28 0.24 -0.22 -0.55 7.97 7.72 1jfnA13 TRP 56 HA 0.01 0.26 0.31 -0.75 4.62 4.44 1jfnA13 TRP 56 HB2 0.01 0.07 0.03 -0.04 3.23 3.30 1jfnA13 TRP 56 HB3 0.03 -0.07 0.06 -0.04 3.23 3.20 1jfnA13 TRP 56 HD1 0.05 -0.02 -0.57 -0.04 7.22 6.64 1jfnA13 TRP 56 HE1 0.04 0.01 0.06 -0.04 10.20 10.27 1jfnA13 TRP 56 HE3 0.01 0.17 0.11 -0.04 7.59 7.84 1jfnA13 TRP 56 HZ2 0.05 -0.04 0.00 -0.04 7.44 7.41 1jfnA13 TRP 56 HZ3 0.02 -0.02 0.04 -0.04 7.13 7.12 1jfnA13 TRP 56 HH2 0.03 -0.05 0.01 -0.04 7.19 7.13 1jfnA13 HIS 57 H 0.06 0.41 0.24 -0.55 8.41 8.58 1jfnA13 HIS 57 HA 0.24 0.13 0.86 -0.75 4.63 5.10 1jfnA13 HIS 57 HB2 -0.04 -0.06 0.12 -0.04 3.26 3.24 1jfnA13 HIS 57 HB3 -0.02 0.13 0.12 -0.04 3.20 3.39 1jfnA13 HIS 57 HD2 0.39 0.01 0.06 -0.04 6.97 7.39 1jfnA13 HIS 57 HE1 0.19 -0.12 -0.44 -0.04 7.75 7.33 1jfnA13 GLN 58 H -0.64 0.02 0.14 -0.55 8.47 7.45 1jfnA13 GLN 58 HA -0.05 0.17 0.65 -0.75 4.36 4.38 1jfnA13 GLN 58 HB2 0.06 -0.02 -0.29 -0.04 2.15 1.86 1jfnA13 GLN 58 HB3 0.02 -0.03 -0.05 -0.04 2.02 1.92 1jfnA13 GLN 58 HG2 0.21 -0.03 0.09 -0.04 2.40 2.64 1jfnA13 GLN 58 HG3 0.30 0.12 -0.02 -0.04 2.39 2.74 1jfnA13 GLN 58 HE21 0.11 0.01 -0.01 -0.04 6.97 7.04 1jfnA13 GLN 58 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.63 1jfnA13 ARG 59 H -0.12 0.03 0.17 -0.55 8.46 8.00 1jfnA13 ARG 59 HA 0.20 0.11 0.64 -0.75 4.34 4.53 1jfnA13 ARG 59 HB2 0.15 -0.03 0.22 -0.04 1.90 2.20 1jfnA13 ARG 59 HB3 0.17 0.03 0.02 -0.04 1.80 1.98 1jfnA13 ARG 59 HG2 0.08 0.03 0.01 -0.04 1.67 1.76 1jfnA13 ARG 59 HG3 0.06 -0.00 -0.06 -0.04 1.67 1.63 1jfnA13 ARG 59 HD2 0.06 -0.02 0.05 -0.04 3.22 3.27 1jfnA13 ARG 59 HD3 0.06 0.01 0.01 -0.04 3.22 3.27 1jfnA13 THR 60 H 0.44 0.28 0.25 -0.55 8.28 8.71 1jfnA13 THR 60 HA 0.32 0.19 0.78 -0.75 4.39 4.93 1jfnA13 THR 60 HB 0.63 0.17 -0.22 -0.04 4.32 4.86 1jfnA13 THR 60 HG23 0.32 0.00 -0.09 -0.04 1.22 1.41 1jfnA13 THR 61 H -0.32 0.22 0.16 -0.55 8.28 7.80 1jfnA13 THR 61 HA -0.16 0.15 0.55 -0.75 4.39 4.18 1jfnA13 THR 61 HB -0.34 0.00 0.09 -0.04 4.32 4.03 1jfnA13 THR 61 HG23 -0.67 0.06 -0.08 -0.04 1.22 0.49 1jfnA13 GLU 62 H -0.15 -0.07 -0.25 -0.55 8.60 7.59 1jfnA13 GLU 62 HA -0.10 0.53 0.41 -0.75 4.29 4.38 1jfnA13 GLU 62 HB2 -0.18 -0.03 0.04 -0.04 2.09 1.89 1jfnA13 GLU 62 HB3 -0.08 -0.08 -0.02 -0.04 1.99 1.77 1jfnA13 GLU 62 HG2 -0.10 0.02 -0.12 -0.04 2.34 2.09 1jfnA13 GLU 62 HG3 -0.06 0.19 -0.01 -0.04 2.34 2.41 1jfnA13 TYR 63 H 0.24 0.06 -0.50 -0.55 8.29 7.55 1jfnA13 TYR 63 HA 0.03 0.05 0.32 -0.75 4.56 4.21 1jfnA13 TYR 63 HB2 0.27 0.12 0.12 -0.04 3.06 3.53 1jfnA13 TYR 63 HB3 0.01 -0.01 0.01 -0.04 2.98 2.95 1jfnA13 TYR 63 HD2 0.07 -0.03 0.11 -0.04 7.15 7.27 1jfnA13 TYR 63 HE2 0.06 0.06 0.04 -0.04 6.85 6.97 1jfnA13 TYR 64 H 0.36 0.35 -0.93 -0.55 8.29 7.52 1jfnA13 TYR 64 HA 0.04 0.17 0.83 -0.75 4.56 4.85 1jfnA13 TYR 64 HB2 -0.02 0.15 0.18 -0.04 3.06 3.33 1jfnA13 TYR 64 HB3 -0.00 -0.12 0.07 -0.04 2.98 2.88 1jfnA13 TYR 64 HD2 0.06 -0.06 -0.07 -0.04 7.15 7.04 1jfnA13 TYR 64 HE2 0.04 -0.01 -0.02 -0.04 6.85 6.82 1jfnA13 PRO 65 HA 0.02 0.17 0.37 -0.51 4.44 4.49 1jfnA13 PRO 65 HB2 0.02 0.01 0.07 -0.04 2.28 2.34 1jfnA13 PRO 65 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1jfnA13 PRO 65 HG2 0.04 0.02 -0.00 -0.04 2.03 2.05 1jfnA13 PRO 65 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 1jfnA13 PRO 65 HD2 0.10 0.06 0.21 -0.04 3.68 4.00 1jfnA13 PRO 65 HD3 -0.03 0.23 0.21 -0.04 3.65 4.02 1jfnA13 ASN 66 H 0.11 0.06 -0.66 -0.55 8.53 7.50 1jfnA13 ASN 66 HA 0.02 0.15 0.62 -0.75 4.76 4.80 1jfnA13 ASN 66 HB2 0.03 0.01 -0.03 -0.04 2.88 2.85 1jfnA13 ASN 66 HB3 0.01 0.01 0.09 -0.04 2.79 2.86 1jfnA13 ASN 66 HD21 0.07 0.02 -0.01 -0.04 7.03 7.07 1jfnA13 ASN 66 HD22 0.09 0.01 -0.02 -0.04 7.74 7.78 1jfnA13 GLY 67 H 0.01 0.45 -0.45 -0.55 8.43 7.90 1jfnA13 GLY 67 HA2 -0.07 0.13 0.72 -0.51 4.01 4.28 1jfnA13 GLY 67 HA3 -0.17 -0.08 0.18 -0.51 4.01 3.42 1jfnA13 GLY 68 H -0.01 0.22 -0.07 -0.55 8.43 8.02 1jfnA13 GLY 68 HA2 -0.02 0.16 0.33 -0.51 4.01 3.97 1jfnA13 GLY 68 HA3 -0.01 0.00 0.27 -0.51 4.01 3.76 1jfnA13 LEU 69 H -0.01 -0.03 -0.67 -0.55 8.37 7.12 1jfnA13 LEU 69 HA 0.15 0.05 0.11 -0.75 4.35 3.90 1jfnA13 LEU 69 HB2 -0.23 0.12 -0.33 -0.04 1.64 1.15 1jfnA13 LEU 69 HB3 -0.33 -0.01 0.13 -0.04 1.64 1.39 1jfnA13 LEU 69 HG -0.59 0.09 -0.24 -0.04 1.64 0.86 1jfnA13 LEU 69 HD13 -1.62 -0.10 0.05 -0.04 0.93 -0.77 1jfnA13 LEU 69 HD23 -1.21 0.04 -0.09 -0.04 0.89 -0.40 1jfnA13 THR 70 H 0.22 0.01 -0.29 -0.55 8.28 7.67 1jfnA13 THR 70 HA 0.05 0.04 0.34 -0.75 4.39 4.06 1jfnA13 THR 70 HB 0.03 -0.01 0.11 -0.04 4.32 4.40 1jfnA13 THR 70 HG23 -0.02 -0.00 0.01 -0.04 1.22 1.17 1jfnA13 ARG 71 H 0.07 0.12 0.26 -0.55 8.46 8.36 1jfnA13 ARG 71 HA 0.05 0.01 0.38 -0.75 4.34 4.04 1jfnA13 ARG 71 HB2 0.02 -0.05 0.17 -0.04 1.90 2.00 1jfnA13 ARG 71 HB3 0.03 0.03 0.04 -0.04 1.80 1.86 1jfnA13 ARG 71 HG2 0.06 -0.10 -0.80 -0.04 1.67 0.79 1jfnA13 ARG 71 HG3 0.09 0.13 -0.07 -0.04 1.67 1.78 1jfnA13 ARG 71 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1jfnA13 ARG 71 HD3 0.02 0.01 -0.06 -0.04 3.22 3.15 1jfnA13 ASN 72 H 0.02 0.11 0.10 -0.55 8.53 8.21 1jfnA13 ASN 72 HA -0.20 -0.02 0.28 -0.75 4.76 4.07 1jfnA13 ASN 72 HB2 -0.17 0.30 -0.16 -0.04 2.88 2.81 1jfnA13 ASN 72 HB3 -0.09 -0.15 0.04 -0.04 2.79 2.55 1jfnA13 ASN 72 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.97 1jfnA13 ASN 72 HD22 -0.03 -0.06 0.05 -0.04 7.74 7.65 1jfnA13 TYR 73 H 0.28 0.74 -0.95 -0.55 8.29 7.81 1jfnA13 TYR 73 HA 0.03 -0.15 0.22 -0.75 4.56 3.91 1jfnA13 TYR 73 HB2 0.07 0.05 0.01 -0.04 3.06 3.14 1jfnA13 TYR 73 HB3 0.14 -0.03 -0.25 -0.04 2.98 2.79 1jfnA13 TYR 73 HD2 0.03 -0.31 -0.19 -0.04 7.15 6.64 1jfnA13 TYR 73 HE2 -0.02 -0.23 -0.05 -0.04 6.85 6.51 1jfnA13 CYS 74 H -0.08 -0.12 -0.24 -0.55 8.50 7.51 1jfnA13 CYS 74 HA -0.17 0.17 0.40 -0.75 4.58 4.22 1jfnA13 CYS 74 HB2 -0.14 0.11 -0.19 -0.04 2.97 2.71 1jfnA13 CYS 74 HB3 -0.12 -0.22 -0.07 -0.04 2.97 2.51 1jfnA13 ARG 75 H -0.15 0.46 0.26 -0.55 8.46 8.49 1jfnA13 ARG 75 HA -0.36 0.15 0.66 -0.75 4.34 4.05 1jfnA13 ARG 75 HB2 -0.64 0.06 -0.28 -0.04 1.90 0.99 1jfnA13 ARG 75 HB3 -0.66 -0.05 -0.08 -0.04 1.80 0.98 1jfnA13 ARG 75 HG2 -0.15 0.12 0.14 -0.04 1.67 1.74 1jfnA13 ARG 75 HG3 -0.16 -0.09 -0.14 -0.04 1.67 1.24 1jfnA13 ARG 75 HD2 -0.33 -0.07 -0.03 -0.04 3.22 2.74 1jfnA13 ARG 75 HD3 -0.13 0.04 0.01 -0.04 3.22 3.09 1jfnA13 ASN 76 H -0.14 0.30 0.07 -0.55 8.53 8.21 1jfnA13 ASN 76 HA -0.03 0.13 0.96 -0.75 4.76 5.07 1jfnA13 ASN 76 HB2 -0.00 0.01 -0.15 -0.04 2.88 2.70 1jfnA13 ASN 76 HB3 -0.00 0.05 0.09 -0.04 2.79 2.88 1jfnA13 ASN 76 HD21 -0.06 0.27 -0.40 -0.04 7.03 6.81 1jfnA13 ASN 76 HD22 0.04 -0.05 -0.31 -0.04 7.74 7.38 1jfnA13 PRO 77 HA -0.08 0.16 0.39 -0.51 4.44 4.41 1jfnA13 PRO 77 HB2 -0.08 0.06 0.03 -0.04 2.28 2.25 1jfnA13 PRO 77 HB3 -0.26 0.02 0.05 -0.04 2.02 1.79 1jfnA13 PRO 77 HG2 0.25 0.05 -0.04 -0.04 2.03 2.25 1jfnA13 PRO 77 HG3 -0.57 0.00 0.01 -0.04 2.03 1.43 1jfnA13 PRO 77 HD2 -0.30 0.12 0.21 -0.04 3.68 3.68 1jfnA13 PRO 77 HD3 -0.60 0.09 -0.53 -0.04 3.65 2.56 1jfnA13 ASP 78 H 0.23 -0.06 -0.64 -0.55 8.40 7.38 1jfnA13 ASP 78 HA 0.06 0.24 0.76 -0.75 4.63 4.93 1jfnA13 ASP 78 HB2 0.33 -0.06 -0.01 -0.04 2.71 2.93 1jfnA13 ASP 78 HB3 0.08 -0.01 -0.09 -0.04 2.70 2.64 1jfnA13 ALA 79 H 0.09 0.14 -0.19 -0.55 8.40 7.89 1jfnA13 ALA 79 HA 0.03 0.02 0.30 -0.75 4.34 3.94 1jfnA13 ALA 79 HB3 0.03 0.05 -0.01 -0.04 1.41 1.43 1jfnA13 GLU 80 H 0.11 -0.07 -0.22 -0.55 8.60 7.88 1jfnA13 GLU 80 HA 0.03 0.18 0.49 -0.75 4.29 4.23 1jfnA13 GLU 80 HB2 0.16 0.05 0.10 -0.04 2.09 2.35 1jfnA13 GLU 80 HB3 0.09 -0.02 0.14 -0.04 1.99 2.16 1jfnA13 GLU 80 HG2 0.08 0.05 -0.35 -0.04 2.34 2.09 1jfnA13 GLU 80 HG3 0.22 -0.03 -0.04 -0.04 2.34 2.46 1jfnA13 ILE 81 H -0.05 0.11 0.14 -0.55 8.25 7.89 1jfnA13 ILE 81 HA -0.04 0.08 0.39 -0.75 4.18 3.86 1jfnA13 ILE 81 HB -0.07 0.02 0.05 -0.04 1.89 1.85 1jfnA13 ILE 81 HG12 -0.33 0.01 0.06 -0.04 1.49 1.19 1jfnA13 ILE 81 HG13 -0.31 -0.21 0.15 -0.04 1.21 0.80 1jfnA13 ILE 81 HG23 -0.04 -0.01 0.09 -0.04 0.93 0.94 1jfnA13 ILE 81 HD13 -0.39 0.01 -0.14 -0.04 0.88 0.32 1jfnA13 SER 82 H -0.13 0.04 -0.32 -0.55 8.46 7.50 1jfnA13 SER 82 HA -0.42 0.13 0.16 -0.75 4.49 3.61 1jfnA13 SER 82 HB2 -0.34 -0.05 -0.04 -0.04 3.95 3.48 1jfnA13 SER 82 HB3 -0.27 -0.05 -0.60 -0.04 3.93 2.96 1jfnA13 PRO 83 HA 0.16 -0.01 0.34 -0.51 4.44 4.41 1jfnA13 PRO 83 HB2 -0.11 0.07 -0.32 -0.04 2.28 1.88 1jfnA13 PRO 83 HB3 -0.10 -0.08 -0.34 -0.04 2.02 1.47 1jfnA13 PRO 83 HG2 -0.01 0.04 -0.11 -0.04 2.03 1.91 1jfnA13 PRO 83 HG3 -0.11 0.09 -0.05 -0.04 2.03 1.92 1jfnA13 PRO 83 HD2 -0.09 0.12 0.08 -0.04 3.68 3.75 1jfnA13 PRO 83 HD3 -0.14 0.16 0.06 -0.04 3.65 3.69 1jfnA13 TRP 84 H -0.49 0.47 0.25 -0.55 7.97 7.65 1jfnA13 TRP 84 HA 0.18 0.07 0.80 -0.75 4.62 4.92 1jfnA13 TRP 84 HB2 0.00 -0.00 -0.04 -0.04 3.23 3.16 1jfnA13 TRP 84 HB3 -0.16 -0.02 -0.16 -0.04 3.23 2.85 1jfnA13 TRP 84 HD1 0.14 0.05 0.02 -0.04 7.22 7.38 1jfnA13 TRP 84 HE1 -0.05 -0.18 0.06 -0.04 10.20 9.99 1jfnA13 TRP 84 HE3 -0.13 -0.02 -0.20 -0.04 7.59 7.20 1jfnA13 TRP 84 HZ2 -0.08 -0.02 -0.04 -0.04 7.44 7.25 1jfnA13 TRP 84 HZ3 -0.05 0.03 -0.04 -0.04 7.13 7.02 1jfnA13 TRP 84 HH2 0.12 0.03 -0.01 -0.04 7.19 7.29 1jfnA13 CYS 85 H 0.34 0.63 0.30 -0.55 8.50 9.22 1jfnA13 CYS 85 HA -1.13 0.04 0.56 -0.75 4.58 3.29 1jfnA13 CYS 85 HB2 -0.22 -0.07 -0.69 -0.04 2.97 1.94 1jfnA13 CYS 85 HB3 -0.31 0.01 -0.12 -0.04 2.97 2.52 1jfnA13 TYR 86 H -1.15 0.18 0.16 -0.55 8.29 6.93 1jfnA13 TYR 86 HA 0.14 0.11 0.61 -0.75 4.56 4.67 1jfnA13 TYR 86 HB2 -0.21 0.11 0.08 -0.04 3.06 3.00 1jfnA13 TYR 86 HB3 0.21 0.13 0.21 -0.04 2.98 3.49 1jfnA13 TYR 86 HD2 0.00 0.10 0.03 -0.04 7.15 7.24 1jfnA13 TYR 86 HE2 0.12 -0.00 0.06 -0.04 6.85 6.98 1jfnA13 THR 87 H 0.18 0.48 0.10 -0.55 8.28 8.50 1jfnA13 THR 87 HA 0.00 0.15 0.77 -0.75 4.39 4.56 1jfnA13 THR 87 HB 0.01 -0.12 0.01 -0.04 4.32 4.17 1jfnA13 THR 87 HG23 -0.04 -0.01 -0.22 -0.04 1.22 0.91 1jfnA13 MET 88 H -0.02 0.62 0.13 -0.55 8.47 8.66 1jfnA13 MET 88 HA -0.02 -0.03 0.33 -0.75 4.52 4.04 1jfnA13 MET 88 HB2 -0.05 0.31 0.03 -0.04 2.15 2.40 1jfnA13 MET 88 HB3 -0.03 -0.10 0.06 -0.04 2.03 1.92 1jfnA13 MET 88 HG2 -0.03 -0.03 0.04 -0.04 2.63 2.57 1jfnA13 MET 88 HG3 -0.04 -0.03 0.20 -0.04 2.56 2.65 1jfnA13 MET 88 HE3 -0.04 -0.01 0.03 -0.04 2.10 2.04 1jfnA13 ASP 89 H 0.05 -0.07 -0.83 -0.55 8.40 7.00 1jfnA13 ASP 89 HA 0.03 0.24 0.88 -0.75 4.63 5.03 1jfnA13 ASP 89 HB2 0.00 -0.06 0.04 -0.04 2.71 2.65 1jfnA13 ASP 89 HB3 0.01 0.00 0.05 -0.04 2.70 2.72 1jfnA13 PRO 90 HA 0.25 0.15 0.40 -0.51 4.44 4.73 1jfnA13 PRO 90 HB2 0.06 0.05 0.04 -0.04 2.28 2.39 1jfnA13 PRO 90 HB3 0.09 0.02 0.10 -0.04 2.02 2.19 1jfnA13 PRO 90 HG2 0.03 0.02 0.01 -0.04 2.03 2.05 1jfnA13 PRO 90 HG3 0.03 0.07 0.08 -0.04 2.03 2.16 1jfnA13 PRO 90 HD2 0.03 0.05 0.24 -0.04 3.68 3.95 1jfnA13 PRO 90 HD3 0.03 0.24 0.25 -0.04 3.65 4.13 1jfnA13 ASN 91 H 0.02 -0.02 -0.63 -0.55 8.53 7.35 1jfnA13 ASN 91 HA -0.01 0.15 0.57 -0.75 4.76 4.71 1jfnA13 ASN 91 HB2 -0.01 -0.06 0.02 -0.04 2.88 2.79 1jfnA13 ASN 91 HB3 -0.03 0.00 -0.06 -0.04 2.79 2.66 1jfnA13 ASN 91 HD21 0.00 -0.04 -0.12 -0.04 7.03 6.83 1jfnA13 ASN 91 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.67 1jfnA13 VAL 92 H -0.04 0.38 -0.29 -0.55 8.24 7.74 1jfnA13 VAL 92 HA -0.12 0.15 0.87 -0.75 4.13 4.26 1jfnA13 VAL 92 HB -0.06 -0.01 0.01 -0.04 2.12 2.03 1jfnA13 VAL 92 HG13 -0.15 -0.02 -0.18 -0.04 0.97 0.58 1jfnA13 VAL 92 HG23 -0.07 -0.02 -0.39 -0.04 0.95 0.44 1jfnA13 ARG 93 H -0.19 0.11 0.11 -0.55 8.46 7.94 1jfnA13 ARG 93 HA -0.35 0.18 0.63 -0.75 4.34 4.06 1jfnA13 ARG 93 HB2 -0.07 0.04 0.08 -0.04 1.90 1.92 1jfnA13 ARG 93 HB3 -0.11 -0.08 0.23 -0.04 1.80 1.79 1jfnA13 ARG 93 HG2 0.33 -0.02 -0.01 -0.04 1.67 1.93 1jfnA13 ARG 93 HG3 0.31 0.00 -0.22 -0.04 1.67 1.73 1jfnA13 ARG 93 HD2 0.04 0.00 -0.00 -0.04 3.22 3.22 1jfnA13 ARG 93 HD3 -0.14 0.05 0.05 -0.04 3.22 3.15 1jfnA13 TRP 94 H -0.38 0.17 0.17 -0.55 7.97 7.39 1jfnA13 TRP 94 HA 0.12 0.10 0.59 -0.75 4.62 4.68 1jfnA13 TRP 94 HB2 0.30 -0.02 -0.09 -0.04 3.23 3.38 1jfnA13 TRP 94 HB3 0.28 0.10 -0.35 -0.04 3.23 3.22 1jfnA13 TRP 94 HD1 -0.02 0.01 -0.09 -0.04 7.22 7.07 1jfnA13 TRP 94 HE1 -0.09 0.02 -0.02 -0.04 10.20 10.07 1jfnA13 TRP 94 HE3 -0.09 0.04 -0.43 -0.04 7.59 7.07 1jfnA13 TRP 94 HZ2 -0.15 0.02 -0.03 -0.04 7.44 7.24 1jfnA13 TRP 94 HZ3 -0.84 -0.05 -0.16 -0.04 7.13 6.04 1jfnA13 TRP 94 HH2 -0.29 0.01 -0.04 -0.04 7.19 6.83 1jfnA13 GLU 95 H 0.39 0.63 0.21 -0.55 8.60 9.28 1jfnA13 GLU 95 HA -0.43 0.10 0.70 -0.75 4.29 3.90 1jfnA13 GLU 95 HB2 -0.03 0.03 -0.16 -0.04 2.09 1.89 1jfnA13 GLU 95 HB3 0.00 -0.08 0.04 -0.04 1.99 1.91 1jfnA13 GLU 95 HG2 -0.32 -0.00 0.15 -0.04 2.34 2.13 1jfnA13 GLU 95 HG3 -0.32 0.13 -0.23 -0.04 2.34 1.87 1jfnA13 TYR 96 H 0.22 0.10 0.16 -0.55 8.29 8.22 1jfnA13 TYR 96 HA 0.43 0.11 0.56 -0.75 4.56 4.91 1jfnA13 TYR 96 HB2 0.17 -0.07 0.15 -0.04 3.06 3.27 1jfnA13 TYR 96 HB3 0.18 0.12 0.07 -0.04 2.98 3.31 1jfnA13 TYR 96 HD2 0.26 0.17 -0.08 -0.04 7.15 7.46 1jfnA13 TYR 96 HE2 0.18 0.06 -0.03 -0.04 6.85 7.02 1jfnA13 CYS 97 H 0.44 0.46 0.24 -0.55 8.50 9.09 1jfnA13 CYS 97 HA 0.20 0.28 1.02 -0.75 4.58 5.33 1jfnA13 CYS 97 HB2 0.27 0.16 -0.08 -0.04 2.97 3.27 1jfnA13 CYS 97 HB3 0.65 -0.01 -0.14 -0.04 2.97 3.43 1jfnA13 ASN 98 H 0.27 0.31 -0.19 -0.55 8.53 8.38 1jfnA13 ASN 98 HA 0.21 0.00 0.26 -0.75 4.76 4.48 1jfnA13 ASN 98 HB2 0.40 0.01 0.06 -0.04 2.88 3.31 1jfnA13 ASN 98 HB3 0.32 -0.04 0.09 -0.04 2.79 3.12 1jfnA13 ASN 98 HD21 0.05 -0.04 -0.06 -0.04 7.03 6.94 1jfnA13 ASN 98 HD22 0.05 0.08 -0.09 -0.04 7.74 7.73 1jfnA13 LEU 99 H 0.16 0.29 0.38 -0.55 8.37 8.66 1jfnA13 LEU 99 HA 0.09 0.08 0.63 -0.75 4.35 4.39 1jfnA13 LEU 99 HB2 0.03 0.07 -0.02 -0.04 1.64 1.68 1jfnA13 LEU 99 HB3 0.17 -0.08 -0.18 -0.04 1.64 1.51 1jfnA13 LEU 99 HG -0.27 0.00 -1.14 -0.04 1.64 0.19 1jfnA13 LEU 99 HD13 -0.23 -0.03 -0.11 -0.04 0.93 0.53 1jfnA13 LEU 99 HD23 -0.39 -0.02 0.00 -0.04 0.89 0.44 1jfnA13 THR 100 H 0.16 0.15 -0.10 -0.55 8.28 7.94 1jfnA13 THR 100 HA 0.25 0.16 0.78 -0.75 4.39 4.83 1jfnA13 THR 100 HB -0.04 0.02 0.02 -0.04 4.32 4.28 1jfnA13 THR 100 HG23 0.07 0.07 -0.21 -0.04 1.22 1.10 1jfnA13 GLN 101 H -0.27 0.11 0.13 -0.55 8.47 7.89 1jfnA13 GLN 101 HA -1.30 -0.01 0.43 -0.75 4.36 2.73 1jfnA13 GLN 101 HB2 -0.21 -0.09 0.21 -0.04 2.15 2.02 1jfnA13 GLN 101 HB3 -0.28 0.03 0.16 -0.04 2.02 1.89 1jfnA13 GLN 101 HG2 -0.23 -0.12 0.10 -0.04 2.40 2.10 1jfnA13 GLN 101 HG3 -0.27 0.05 0.03 -0.04 2.39 2.16 1jfnA13 GLN 101 HE21 0.05 0.06 0.07 -0.04 6.97 7.10 1jfnA13 GLN 101 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 1jfnA13 CYS 102 H -0.51 0.81 0.67 -0.55 8.50 8.92 1jfnA13 CYS 102 HA -0.14 0.01 0.38 -0.75 4.58 4.08 1jfnA13 CYS 102 HB2 -0.12 -0.05 0.11 -0.04 2.97 2.86 1jfnA13 CYS 102 HB3 -0.03 -0.03 -0.03 -0.04 2.97 2.84 1jfnA13 PRO 103 HA -0.07 0.09 0.48 -0.51 4.44 4.43 1jfnA13 PRO 103 HB2 -0.17 0.02 0.04 -0.04 2.28 2.13 1jfnA13 PRO 103 HB3 -0.06 0.02 0.09 -0.04 2.02 2.02 1jfnA13 PRO 103 HG2 -0.47 -0.09 0.16 -0.04 2.03 1.59 1jfnA13 PRO 103 HG3 -1.75 -0.02 0.14 -0.04 2.03 0.36 1jfnA13 PRO 103 HD2 -0.47 -0.05 0.04 -0.04 3.68 3.16 1jfnA13 PRO 103 HD3 -0.42 0.09 0.21 -0.04 3.65 3.50 1jfnA13 VAL 104 H -0.22 -0.03 0.01 -0.55 8.24 7.45 1jfnA13 VAL 104 HA -0.07 0.16 0.69 -0.75 4.13 4.15 1jfnA13 VAL 104 HB -0.11 -0.05 0.03 -0.04 2.12 1.95 1jfnA13 VAL 104 HG13 -0.05 -0.01 -0.03 -0.04 0.97 0.84 1jfnA13 VAL 104 HG23 -0.08 -0.00 -0.03 -0.04 0.95 0.79 1jfnA13 THR 105 H -0.05 0.12 0.09 -0.55 8.28 7.89 1jfnA13 THR 105 HA -0.07 0.18 0.93 -0.75 4.39 4.67 1jfnA13 THR 105 HB -0.03 -0.07 0.11 -0.04 4.32 4.29 1jfnA13 THR 105 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 1jfnA13 GLU 106 H -0.04 0.11 0.10 -0.55 8.60 8.23 1jfnA13 GLU 106 HA -0.01 -0.06 0.34 -0.75 4.29 3.80 1jfnA13 GLU 106 HB2 -0.00 -0.03 0.19 -0.04 2.09 2.21 1jfnA13 GLU 106 HB3 0.00 0.08 -0.01 -0.04 1.99 2.02 1jfnA13 GLU 106 HG2 0.00 0.01 0.06 -0.04 2.34 2.37 1jfnA13 GLU 106 HG3 0.01 -0.03 0.08 -0.04 2.34 2.35 1jfnA13 SER 107 H -0.01 0.02 0.07 -0.55 8.46 7.99 1jfnA13 SER 107 HA -0.00 0.13 0.58 -0.75 4.49 4.44 1jfnA13 SER 107 HB2 -0.01 0.20 -0.13 -0.04 3.95 3.97 1jfnA13 SER 107 HB3 -0.01 -0.11 0.11 -0.04 3.93 3.88 1jfnA13 SER 108 H -0.01 0.09 0.12 -0.55 8.46 8.11 1jfnA13 SER 108 HA -0.00 -0.08 0.42 -0.75 4.49 4.07 1jfnA13 SER 108 HB2 -0.00 0.29 0.14 -0.04 3.95 4.34 1jfnA13 SER 108 HB3 -0.00 0.03 0.07 -0.04 3.93 3.99 1jfnA13 VAL 109 H -0.00 0.01 0.09 -0.55 8.24 7.78 1jfnA13 VAL 109 HA -0.00 0.09 0.35 -0.75 4.13 3.82 1jfnA13 VAL 109 HB -0.00 -0.14 0.23 -0.04 2.12 2.17 1jfnA13 VAL 109 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.87 1jfnA13 VAL 109 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 1jfnA13 LEU 110 H -0.00 -0.02 0.05 -0.55 8.37 7.86 1jfnA13 LEU 110 HA 0.00 0.11 0.50 -0.75 4.35 4.20 1jfnA13 LEU 110 HB2 -0.00 -0.06 0.11 -0.04 1.64 1.65 1jfnA13 LEU 110 HB3 0.00 0.01 -0.14 -0.04 1.64 1.47 1jfnA13 LEU 110 HG 0.00 0.04 0.01 -0.04 1.64 1.65 1jfnA13 LEU 110 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.88 1jfnA13 LEU 110 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1jfnA13 ALA 111 H 0.00 0.12 0.10 -0.55 8.40 8.07 1jfnA13 ALA 111 HA 0.00 0.15 0.62 -0.75 4.34 4.36 1jfnA13 ALA 111 HB3 0.00 0.00 0.15 -0.04 1.41 1.52 1jfnA13 THR 112 H 0.00 0.24 0.07 -0.55 8.28 8.04 1jfnA13 THR 112 HA 0.00 0.09 0.50 -0.75 4.39 4.23 1jfnA13 THR 112 HB 0.00 0.00 -0.02 -0.04 4.32 4.27 1jfnA13 THR 112 HG23 0.00 0.01 -0.17 -0.04 1.22 1.02 1jfnA13 SER 113 H 0.00 0.12 0.09 -0.55 8.46 8.13 1jfnA13 SER 113 HA 0.00 0.08 0.46 -0.75 4.49 4.27 1jfnA13 SER 113 HB2 0.00 0.01 0.23 -0.04 3.95 4.15 1jfnA13 SER 113 HB3 0.00 0.03 0.10 -0.04 3.93 4.03 1jfnA13 THR 114 H 0.00 0.30 0.14 -0.55 8.28 8.18 1jfnA13 THR 114 HA 0.00 0.20 0.71 -0.75 4.39 4.55 1jfnA13 THR 114 HB 0.00 0.01 -0.09 -0.04 4.32 4.20 1jfnA13 THR 114 HG23 0.01 0.02 0.03 -0.04 1.22 1.23 1jfnA13 ALA 115 H 0.00 0.17 -0.43 -0.55 8.40 7.60 1jfnA13 ALA 115 HA 0.01 0.06 0.57 -0.75 4.34 4.22 1jfnA13 ALA 115 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 1jfnA13 VAL 116 H 0.01 0.26 0.18 -0.55 8.24 8.14 1jfnA13 VAL 116 HA 0.01 0.08 0.39 -0.75 4.13 3.85 1jfnA13 VAL 116 HB 0.01 -0.02 0.09 -0.04 2.12 2.16 1jfnA13 VAL 116 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.92 1jfnA13 VAL 116 HG23 0.01 0.00 -0.03 -0.04 0.95 0.89 1jfnA13 SER 117 H 0.01 0.01 -0.19 -0.55 8.46 7.74 1jfnA13 SER 117 HA 0.00 0.10 0.71 -0.75 4.49 4.56 1jfnA13 SER 117 HB2 0.00 -0.07 0.09 -0.04 3.95 3.93 1jfnA13 SER 117 HB3 0.00 0.11 -0.05 -0.04 3.93 3.96 1jfnA13 GLU 118 H 0.00 0.10 0.10 -0.55 8.60 8.26 1jfnA13 GLU 118 HA 0.00 0.01 0.29 -0.75 4.29 3.84 1jfnA13 GLU 118 HB2 0.00 0.01 0.16 -0.04 2.09 2.22 1jfnA13 GLU 118 HB3 0.00 -0.00 -0.01 -0.04 1.99 1.94 1jfnA13 GLU 118 HG2 0.00 -0.01 0.07 -0.04 2.34 2.36 1jfnA13 GLU 118 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 1jfnA13 GLN 119 H 0.00 0.10 0.08 -0.55 8.47 8.11 1jfnA13 GLN 119 HA 0.00 0.25 0.70 -0.75 4.36 4.55 1jfnA13 GLN 119 HB2 0.00 -0.03 0.09 -0.04 2.15 2.18 1jfnA13 GLN 119 HB3 0.00 -0.01 0.06 -0.04 2.02 2.04 1jfnA13 GLN 119 HG2 0.00 0.31 -0.42 -0.04 2.40 2.26 1jfnA13 GLN 119 HG3 0.00 -0.02 -0.05 -0.04 2.39 2.28 1jfnA13 GLN 119 HE21 0.00 0.08 -0.05 -0.04 6.97 6.96 1jfnA13 GLN 119 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60