============================================================================= 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 14.186 22.639 -5.966 -99.200 -91.000 HIS 5 0.900 14.930 21.430 1.873 -99.200 -91.000 HIS 6 0.900 23.847 20.666 0.769 -99.200 -91.000 HIS 7 0.900 18.714 24.297 7.645 -99.200 -91.000 HIS 8 0.900 25.105 23.628 7.649 -99.200 -91.000 HIS 9 0.900 19.489 17.247 7.486 -99.200 -91.000 TYR 26 0.840 -6.471 3.517 4.978 -99.200 -91.000 HIS 27 0.900 -11.585 7.829 -0.147 -99.200 -91.000 TYR 33 0.840 -4.006 1.520 -2.086 -99.200 -91.000 PHE 37 1.000 1.822 0.462 -0.586 -99.200 -91.000 TRP 49 1.040 -5.821 -10.076 -3.883 -99.200 -91.000 TRP6 49 1.020 -6.556 -9.389 -1.716 -99.200 -91.000 HIS 55 0.900 0.439 -18.043 2.635 -99.200 -91.000 TRP 56 1.040 -6.881 -22.934 -2.533 -99.200 -91.000 TRP6 56 1.020 -6.408 -24.489 -4.276 -99.200 -91.000 HIS 57 0.900 -8.139 -16.240 -2.138 -99.200 -91.000 TYR 63 0.840 -17.230 -16.912 -5.292 -99.200 -91.000 TYR 64 0.840 -15.252 -10.301 -2.839 -99.200 -91.000 TYR 73 0.840 -1.800 -4.786 -9.369 -99.200 -91.000 TRP 84 1.040 -7.357 -7.217 3.985 -99.200 -91.000 TRP6 84 1.020 -7.414 -9.538 3.389 -99.200 -91.000 TYR 86 0.840 -5.129 -14.542 1.369 -99.200 -91.000 TRP 94 1.040 -4.010 -11.869 8.115 -99.200 -91.000 TRP6 94 1.020 -4.126 -9.511 8.525 -99.200 -91.000 TYR 96 0.840 -5.198 -4.755 7.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jfnA9 ALA 1 HA 0.07 -0.01 0.20 -0.75 4.34 3.84 1jfnA9 ALA 1 HB3 0.05 0.00 0.07 -0.04 1.41 1.50 1jfnA9 ARG 2 H 0.03 0.06 0.07 -0.55 8.46 8.07 1jfnA9 ARG 2 HA 0.00 -0.02 0.32 -0.75 4.34 3.89 1jfnA9 ARG 2 HB2 -0.03 0.13 -0.71 -0.04 1.90 1.25 1jfnA9 ARG 2 HB3 -0.06 -0.05 0.05 -0.04 1.80 1.70 1jfnA9 ARG 2 HG2 -0.04 -0.04 0.04 -0.04 1.67 1.59 1jfnA9 ARG 2 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 1jfnA9 ARG 2 HD2 -0.03 0.07 -0.14 -0.04 3.22 3.08 1jfnA9 ARG 2 HD3 -0.06 -0.01 -0.05 -0.04 3.22 3.06 1jfnA9 ILE 3 H -0.01 0.11 0.08 -0.55 8.25 7.89 1jfnA9 ILE 3 HA 0.07 0.08 0.62 -0.75 4.18 4.19 1jfnA9 ILE 3 HB 0.01 0.02 0.24 -0.04 1.89 2.11 1jfnA9 ILE 3 HG12 -0.01 0.03 -0.03 -0.04 1.49 1.43 1jfnA9 ILE 3 HG13 -0.00 -0.11 -0.03 -0.04 1.21 1.02 1jfnA9 ILE 3 HG23 0.02 -0.00 -0.00 -0.04 0.93 0.90 1jfnA9 ILE 3 HD13 -0.01 0.01 0.03 -0.04 0.88 0.86 1jfnA9 HIS 4 H 0.19 0.29 0.01 -0.55 8.41 8.36 1jfnA9 HIS 4 HA 0.02 0.17 0.88 -0.75 4.63 4.95 1jfnA9 HIS 4 HB2 0.05 0.20 -0.10 -0.04 3.26 3.37 1jfnA9 HIS 4 HB3 0.08 0.02 -0.05 -0.04 3.20 3.20 1jfnA9 HIS 4 HD2 0.01 0.03 0.15 -0.04 6.97 7.11 1jfnA9 HIS 4 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.69 1jfnA9 HIS 5 H 0.22 0.04 0.00 -0.55 8.41 8.13 1jfnA9 HIS 5 HA 0.05 0.02 0.42 -0.75 4.63 4.37 1jfnA9 HIS 5 HB2 -0.02 0.17 -0.52 -0.04 3.26 2.85 1jfnA9 HIS 5 HB3 0.01 0.01 0.10 -0.04 3.20 3.28 1jfnA9 HIS 5 HD2 0.07 -0.19 -0.16 -0.04 6.97 6.64 1jfnA9 HIS 5 HE1 -0.03 -0.01 -0.00 -0.04 7.75 7.66 1jfnA9 HIS 6 H 0.21 0.18 -0.04 -0.55 8.41 8.21 1jfnA9 HIS 6 HA 0.14 0.28 0.84 -0.75 4.63 5.14 1jfnA9 HIS 6 HB2 0.07 -0.02 -0.14 -0.04 3.26 3.13 1jfnA9 HIS 6 HB3 0.03 -0.02 0.21 -0.04 3.20 3.38 1jfnA9 HIS 6 HD2 0.04 0.06 -0.01 -0.04 6.97 7.02 1jfnA9 HIS 6 HE1 -0.01 -0.03 -0.08 -0.04 7.75 7.59 1jfnA9 HIS 7 H 0.36 0.25 -0.14 -0.55 8.41 8.33 1jfnA9 HIS 7 HA 0.12 0.13 0.58 -0.75 4.63 4.70 1jfnA9 HIS 7 HB2 0.23 -0.02 0.06 -0.04 3.26 3.50 1jfnA9 HIS 7 HB3 0.27 0.04 0.16 -0.04 3.20 3.63 1jfnA9 HIS 7 HD2 0.17 0.02 0.00 -0.04 6.97 7.11 1jfnA9 HIS 7 HE1 0.07 -0.01 -0.01 -0.04 7.75 7.76 1jfnA9 HIS 8 H -0.04 0.43 -0.09 -0.55 8.41 8.17 1jfnA9 HIS 8 HA 0.04 0.01 0.24 -0.75 4.63 4.17 1jfnA9 HIS 8 HB2 -0.27 0.17 -0.38 -0.04 3.26 2.74 1jfnA9 HIS 8 HB3 -0.16 -0.02 0.19 -0.04 3.20 3.16 1jfnA9 HIS 8 HD2 -0.03 -0.02 -0.11 -0.04 6.97 6.77 1jfnA9 HIS 8 HE1 0.01 -0.00 0.01 -0.04 7.75 7.72 1jfnA9 HIS 9 H -0.06 0.06 -0.50 -0.55 8.41 7.36 1jfnA9 HIS 9 HA -0.03 0.16 0.87 -0.75 4.63 4.87 1jfnA9 HIS 9 HB2 -0.05 -0.12 -0.14 -0.04 3.26 2.91 1jfnA9 HIS 9 HB3 -0.09 0.02 0.01 -0.04 3.20 3.10 1jfnA9 HIS 9 HD2 0.07 -0.04 -0.05 -0.04 6.97 6.91 1jfnA9 HIS 9 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 1jfnA9 ILE 10 H 0.04 0.20 -0.03 -0.55 8.25 7.91 1jfnA9 ILE 10 HA -0.03 0.26 0.77 -0.75 4.18 4.42 1jfnA9 ILE 10 HB 0.03 -0.02 -0.22 -0.04 1.89 1.64 1jfnA9 ILE 10 HG12 0.07 -0.02 0.04 -0.04 1.49 1.54 1jfnA9 ILE 10 HG13 0.04 -0.01 0.20 -0.04 1.21 1.40 1jfnA9 ILE 10 HG23 0.04 0.01 -0.13 -0.04 0.93 0.81 1jfnA9 ILE 10 HD13 0.04 0.02 0.07 -0.04 0.88 0.97 1jfnA9 GLU 11 H 0.07 0.11 -0.12 -0.55 8.60 8.12 1jfnA9 GLU 11 HA 0.02 0.15 0.68 -0.75 4.29 4.38 1jfnA9 GLU 11 HB2 0.08 -0.01 0.18 -0.04 2.09 2.30 1jfnA9 GLU 11 HB3 0.03 0.02 0.17 -0.04 1.99 2.17 1jfnA9 GLU 11 HG2 0.03 0.05 -0.06 -0.04 2.34 2.32 1jfnA9 GLU 11 HG3 0.05 -0.03 0.00 -0.04 2.34 2.32 1jfnA9 GLY 12 H 0.01 0.44 -0.13 -0.55 8.43 8.21 1jfnA9 GLY 12 HA2 -0.00 0.01 0.56 -0.51 4.01 4.06 1jfnA9 GLY 12 HA3 -0.01 0.10 0.18 -0.51 4.01 3.77 1jfnA9 ARG 13 H 0.00 0.05 0.13 -0.55 8.46 8.09 1jfnA9 ARG 13 HA 0.01 0.19 0.78 -0.75 4.34 4.57 1jfnA9 ARG 13 HB2 0.00 -0.07 0.16 -0.04 1.90 1.95 1jfnA9 ARG 13 HB3 0.01 0.02 0.01 -0.04 1.80 1.79 1jfnA9 ARG 13 HG2 0.01 0.06 -0.04 -0.04 1.67 1.66 1jfnA9 ARG 13 HG3 0.01 -0.05 -0.13 -0.04 1.67 1.46 1jfnA9 ARG 13 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 1jfnA9 ARG 13 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 1jfnA9 ALA 14 H 0.00 -0.05 0.12 -0.55 8.40 7.93 1jfnA9 ALA 14 HA 0.00 0.14 0.52 -0.75 4.34 4.25 1jfnA9 ALA 14 HB3 0.00 -0.03 0.03 -0.04 1.41 1.38 1jfnA9 PRO 15 HA 0.01 0.14 0.40 -0.51 4.44 4.48 1jfnA9 PRO 15 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 1jfnA9 PRO 15 HB3 0.01 0.04 0.08 -0.04 2.02 2.12 1jfnA9 PRO 15 HG2 0.01 0.01 0.07 -0.04 2.03 2.07 1jfnA9 PRO 15 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1jfnA9 PRO 15 HD2 0.01 0.02 0.17 -0.04 3.68 3.84 1jfnA9 PRO 15 HD3 0.01 0.23 0.22 -0.04 3.65 4.06 1jfnA9 THR 16 H 0.00 0.06 -0.21 -0.55 8.28 7.59 1jfnA9 THR 16 HA 0.00 0.15 0.49 -0.75 4.39 4.28 1jfnA9 THR 16 HB 0.01 0.14 -0.17 -0.04 4.32 4.25 1jfnA9 THR 16 HG23 0.01 -0.05 -0.07 -0.04 1.22 1.07 1jfnA9 GLU 17 H 0.00 0.14 -0.06 -0.55 8.60 8.13 1jfnA9 GLU 17 HA 0.01 -0.09 0.37 -0.75 4.29 3.82 1jfnA9 GLU 17 HB2 0.00 0.13 0.11 -0.04 2.09 2.29 1jfnA9 GLU 17 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 1jfnA9 GLU 17 HG2 0.00 -0.06 0.08 -0.04 2.34 2.32 1jfnA9 GLU 17 HG3 -0.00 0.04 0.05 -0.04 2.34 2.39 1jfnA9 GLN 18 H 0.01 0.02 0.21 -0.55 8.47 8.16 1jfnA9 GLN 18 HA 0.01 0.08 0.37 -0.75 4.36 4.07 1jfnA9 GLN 18 HB2 0.01 -0.09 0.16 -0.04 2.15 2.18 1jfnA9 GLN 18 HB3 0.01 0.01 0.00 -0.04 2.02 2.00 1jfnA9 GLN 18 HG2 0.01 0.03 0.09 -0.04 2.40 2.49 1jfnA9 GLN 18 HG3 0.01 -0.00 0.11 -0.04 2.39 2.46 1jfnA9 GLN 18 HE21 0.00 -0.01 0.04 -0.04 6.97 6.96 1jfnA9 GLN 18 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1jfnA9 SER 19 H 0.02 -0.20 -0.69 -0.55 8.46 7.05 1jfnA9 SER 19 HA 0.05 -0.03 0.34 -0.75 4.49 4.09 1jfnA9 SER 19 HB2 0.02 -0.06 -0.01 -0.04 3.95 3.86 1jfnA9 SER 19 HB3 0.04 0.09 0.01 -0.04 3.93 4.03 1jfnA9 PRO 20 HA 0.03 0.13 0.37 -0.51 4.44 4.46 1jfnA9 PRO 20 HB2 0.01 -0.07 -0.02 -0.04 2.28 2.16 1jfnA9 PRO 20 HB3 0.06 0.04 0.07 -0.04 2.02 2.15 1jfnA9 PRO 20 HG2 0.11 -0.03 -0.15 -0.04 2.03 1.91 1jfnA9 PRO 20 HG3 0.26 0.02 0.02 -0.04 2.03 2.28 1jfnA9 PRO 20 HD2 0.09 0.05 0.12 -0.04 3.68 3.90 1jfnA9 PRO 20 HD3 0.12 0.13 0.15 -0.04 3.65 4.02 1jfnA9 GLY 21 H -0.00 0.06 0.03 -0.55 8.43 7.97 1jfnA9 GLY 21 HA2 -0.01 0.09 0.33 -0.51 4.01 3.91 1jfnA9 GLY 21 HA3 -0.01 -0.03 0.34 -0.51 4.01 3.79 1jfnA9 VAL 22 H -0.01 0.16 -0.09 -0.55 8.24 7.75 1jfnA9 VAL 22 HA 0.01 0.11 0.61 -0.75 4.13 4.10 1jfnA9 VAL 22 HB -0.01 0.09 -0.22 -0.04 2.12 1.93 1jfnA9 VAL 22 HG13 -0.02 -0.01 0.05 -0.04 0.97 0.94 1jfnA9 VAL 22 HG23 -0.00 -0.01 -0.08 -0.04 0.95 0.82 1jfnA9 GLN 23 H 0.04 0.11 -0.02 -0.55 8.47 8.05 1jfnA9 GLN 23 HA 0.08 -0.06 0.34 -0.75 4.36 3.96 1jfnA9 GLN 23 HB2 0.01 -0.01 -0.59 -0.04 2.15 1.52 1jfnA9 GLN 23 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 1jfnA9 GLN 23 HG2 0.05 -0.01 -0.07 -0.04 2.40 2.33 1jfnA9 GLN 23 HG3 0.05 -0.03 0.01 -0.04 2.39 2.37 1jfnA9 GLN 23 HE21 0.02 -0.00 -0.04 -0.04 6.97 6.91 1jfnA9 GLN 23 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 1jfnA9 ASP 24 H 0.07 0.04 0.10 -0.55 8.40 8.07 1jfnA9 ASP 24 HA -0.18 -0.04 0.31 -0.75 4.63 3.96 1jfnA9 ASP 24 HB2 -0.59 -0.10 0.22 -0.04 2.71 2.21 1jfnA9 ASP 24 HB3 -0.55 0.09 0.14 -0.04 2.70 2.34 1jfnA9 CYS 25 H -0.24 0.17 0.22 -0.55 8.50 8.11 1jfnA9 CYS 25 HA -0.10 -0.13 0.67 -0.75 4.58 4.26 1jfnA9 CYS 25 HB2 -0.21 0.16 0.22 -0.04 2.97 3.09 1jfnA9 CYS 25 HB3 -0.12 0.13 -0.36 -0.04 2.97 2.58 1jfnA9 TYR 26 H -0.53 0.43 0.29 -0.55 8.29 7.93 1jfnA9 TYR 26 HA -0.35 0.10 0.60 -0.75 4.56 4.15 1jfnA9 TYR 26 HB2 -0.25 -0.09 0.06 -0.04 3.06 2.74 1jfnA9 TYR 26 HB3 -0.38 0.11 -0.37 -0.04 2.98 2.31 1jfnA9 TYR 26 HD2 -0.06 0.00 -0.73 -0.04 7.15 6.32 1jfnA9 TYR 26 HE2 -0.04 0.23 -0.01 -0.04 6.85 6.99 1jfnA9 HIS 27 H 0.20 0.14 0.09 -0.55 8.41 8.30 1jfnA9 HIS 27 HA -0.04 0.18 0.83 -0.75 4.63 4.84 1jfnA9 HIS 27 HB2 0.02 0.03 0.02 -0.04 3.26 3.30 1jfnA9 HIS 27 HB3 0.08 0.05 0.06 -0.04 3.20 3.34 1jfnA9 HIS 27 HD2 0.00 0.03 0.05 -0.04 6.97 7.01 1jfnA9 HIS 27 HE1 0.04 -0.02 -0.02 -0.04 7.75 7.70 1jfnA9 GLY 28 H -0.81 0.14 0.17 -0.55 8.43 7.39 1jfnA9 GLY 28 HA2 -0.20 0.07 0.38 -0.51 4.01 3.75 1jfnA9 GLY 28 HA3 -0.12 -0.04 0.39 -0.51 4.01 3.73 1jfnA9 ASP 29 H 0.07 0.04 0.15 -0.55 8.40 8.12 1jfnA9 ASP 29 HA 0.02 0.35 0.76 -0.75 4.63 5.01 1jfnA9 ASP 29 HB2 0.05 -0.14 0.12 -0.04 2.71 2.70 1jfnA9 ASP 29 HB3 0.03 0.10 -0.03 -0.04 2.70 2.75 1jfnA9 GLY 30 H 0.14 0.40 -0.33 -0.55 8.43 8.10 1jfnA9 GLY 30 HA2 -0.01 -0.02 0.26 -0.51 4.01 3.73 1jfnA9 GLY 30 HA3 -0.06 -0.00 0.22 -0.51 4.01 3.67 1jfnA9 GLN 31 H 0.12 0.01 -0.73 -0.55 8.47 7.34 1jfnA9 GLN 31 HA 0.10 0.09 0.56 -0.75 4.36 4.35 1jfnA9 GLN 31 HB2 0.14 -0.11 0.05 -0.04 2.15 2.20 1jfnA9 GLN 31 HB3 0.11 0.02 -0.03 -0.04 2.02 2.07 1jfnA9 GLN 31 HG2 0.08 0.23 -0.08 -0.04 2.40 2.59 1jfnA9 GLN 31 HG3 0.07 0.00 0.02 -0.04 2.39 2.45 1jfnA9 GLN 31 HE21 0.06 -0.03 -0.01 -0.04 6.97 6.95 1jfnA9 GLN 31 HE22 0.06 0.01 -0.02 -0.04 7.69 7.70 1jfnA9 SER 32 H 0.09 0.17 0.14 -0.55 8.46 8.32 1jfnA9 SER 32 HA 0.07 0.03 0.28 -0.75 4.49 4.11 1jfnA9 SER 32 HB2 0.04 -0.02 0.05 -0.04 3.95 3.99 1jfnA9 SER 32 HB3 0.10 -0.07 -0.75 -0.04 3.93 3.17 1jfnA9 TYR 33 H 0.25 0.11 -0.79 -0.55 8.29 7.31 1jfnA9 TYR 33 HA 0.11 -0.07 0.24 -0.75 4.56 4.08 1jfnA9 TYR 33 HB2 0.12 0.03 -0.01 -0.04 3.06 3.16 1jfnA9 TYR 33 HB3 0.09 0.00 0.12 -0.04 2.98 3.16 1jfnA9 TYR 33 HD2 0.13 -0.02 -0.11 -0.04 7.15 7.11 1jfnA9 TYR 33 HE2 0.20 -0.01 -0.05 -0.04 6.85 6.94 1jfnA9 ARG 34 H 0.23 0.05 0.31 -0.55 8.46 8.49 1jfnA9 ARG 34 HA 0.02 -0.00 0.52 -0.75 4.34 4.12 1jfnA9 ARG 34 HB2 0.06 0.06 0.25 -0.04 1.90 2.23 1jfnA9 ARG 34 HB3 0.05 -0.04 0.13 -0.04 1.80 1.90 1jfnA9 ARG 34 HG2 0.01 -0.04 0.04 -0.04 1.67 1.65 1jfnA9 ARG 34 HG3 0.02 0.02 0.08 -0.04 1.67 1.75 1jfnA9 ARG 34 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 1jfnA9 ARG 34 HD3 0.02 -0.00 0.04 -0.04 3.22 3.23 1jfnA9 GLY 35 H -0.06 0.12 0.22 -0.55 8.43 8.17 1jfnA9 GLY 35 HA2 -0.07 -0.03 0.35 -0.51 4.01 3.74 1jfnA9 GLY 35 HA3 -0.16 0.21 0.85 -0.51 4.01 4.41 1jfnA9 SER 36 H -0.16 0.16 0.06 -0.55 8.46 7.97 1jfnA9 SER 36 HA -0.49 0.26 0.87 -0.75 4.49 4.38 1jfnA9 SER 36 HB2 -0.55 0.01 0.28 -0.04 3.95 3.65 1jfnA9 SER 36 HB3 -2.53 0.02 0.15 -0.04 3.93 1.53 1jfnA9 PHE 37 H -0.23 0.41 -0.23 -0.55 8.34 7.73 1jfnA9 PHE 37 HA -0.08 0.15 0.56 -0.75 4.62 4.49 1jfnA9 PHE 37 HB2 0.02 0.04 0.00 -0.04 3.15 3.17 1jfnA9 PHE 37 HB3 0.25 0.05 0.13 -0.04 3.06 3.45 1jfnA9 PHE 37 HD2 0.18 0.03 -0.03 -0.04 7.28 7.42 1jfnA9 PHE 37 HE2 0.08 -0.04 -0.13 -0.04 7.38 7.25 1jfnA9 PHE 37 HZ 0.07 -0.04 0.07 -0.04 7.32 7.37 1jfnA9 SER 38 H -0.21 0.47 -0.39 -0.55 8.46 7.78 1jfnA9 SER 38 HA -0.10 0.08 0.32 -0.75 4.49 4.03 1jfnA9 SER 38 HB2 -0.10 -0.02 0.20 -0.04 3.95 3.99 1jfnA9 SER 38 HB3 -0.07 0.15 -0.01 -0.04 3.93 3.96 1jfnA9 THR 39 H -0.65 0.92 -0.27 -0.55 8.28 7.74 1jfnA9 THR 39 HA -0.26 0.31 1.01 -0.75 4.39 4.70 1jfnA9 THR 39 HB -1.05 -0.09 0.04 -0.04 4.32 3.17 1jfnA9 THR 39 HG23 -0.16 0.02 -0.03 -0.04 1.22 1.01 1jfnA9 THR 40 H -0.13 0.41 0.07 -0.55 8.28 8.08 1jfnA9 THR 40 HA -0.01 0.40 0.54 -0.75 4.39 4.57 1jfnA9 THR 40 HB -0.07 -0.06 -0.02 -0.04 4.32 4.13 1jfnA9 THR 40 HG23 -0.08 0.04 -0.23 -0.04 1.22 0.91 1jfnA9 VAL 41 H 0.07 1.07 0.18 -0.55 8.24 9.01 1jfnA9 VAL 41 HA 0.09 0.03 0.17 -0.75 4.13 3.66 1jfnA9 VAL 41 HB 0.06 -0.09 0.02 -0.04 2.12 2.07 1jfnA9 VAL 41 HG13 0.04 0.01 -0.12 -0.04 0.97 0.85 1jfnA9 VAL 41 HG23 0.18 -0.00 -0.45 -0.04 0.95 0.63 1jfnA9 THR 42 H -0.04 -0.01 -0.60 -0.55 8.28 7.09 1jfnA9 THR 42 HA -0.03 0.12 0.41 -0.75 4.39 4.14 1jfnA9 THR 42 HB -0.07 -0.10 -0.07 -0.04 4.32 4.04 1jfnA9 THR 42 HG23 -0.05 0.01 -0.03 -0.04 1.22 1.11 1jfnA9 GLY 43 H -0.03 0.80 -0.38 -0.55 8.43 8.28 1jfnA9 GLY 43 HA2 -0.02 0.03 0.27 -0.51 4.01 3.77 1jfnA9 GLY 43 HA3 -0.02 0.12 0.63 -0.51 4.01 4.23 1jfnA9 ARG 44 H -0.06 -0.07 -0.08 -0.55 8.46 7.69 1jfnA9 ARG 44 HA -0.05 0.25 0.72 -0.75 4.34 4.50 1jfnA9 ARG 44 HB2 -0.06 -0.02 -0.13 -0.04 1.90 1.66 1jfnA9 ARG 44 HB3 -0.07 -0.01 -0.08 -0.04 1.80 1.60 1jfnA9 ARG 44 HG2 -0.04 -0.06 0.03 -0.04 1.67 1.56 1jfnA9 ARG 44 HG3 -0.04 0.11 0.05 -0.04 1.67 1.75 1jfnA9 ARG 44 HD2 -0.03 -0.01 -0.06 -0.04 3.22 3.08 1jfnA9 ARG 44 HD3 -0.04 0.08 -0.12 -0.04 3.22 3.09 1jfnA9 THR 45 H -0.05 0.11 0.11 -0.55 8.28 7.90 1jfnA9 THR 45 HA -0.10 0.35 1.01 -0.75 4.39 4.90 1jfnA9 THR 45 HB -0.04 -0.10 0.17 -0.04 4.32 4.31 1jfnA9 THR 45 HG23 -0.05 0.06 0.01 -0.04 1.22 1.20 1jfnA9 CYS 46 H -0.12 0.44 0.07 -0.55 8.50 8.34 1jfnA9 CYS 46 HA -0.11 0.13 0.53 -0.75 4.58 4.37 1jfnA9 CYS 46 HB2 -0.14 -0.04 -0.05 -0.04 2.97 2.70 1jfnA9 CYS 46 HB3 -0.25 0.09 -0.21 -0.04 2.97 2.56 1jfnA9 GLN 47 H -0.11 0.37 -0.70 -0.55 8.47 7.49 1jfnA9 GLN 47 HA -0.08 0.05 0.48 -0.75 4.36 4.06 1jfnA9 GLN 47 HB2 0.02 0.07 -0.98 -0.04 2.15 1.22 1jfnA9 GLN 47 HB3 0.00 -0.06 -0.39 -0.04 2.02 1.54 1jfnA9 GLN 47 HG2 -0.00 -0.02 -0.11 -0.04 2.40 2.22 1jfnA9 GLN 47 HG3 -0.14 0.27 -0.34 -0.04 2.39 2.15 1jfnA9 GLN 47 HE21 -0.01 0.09 0.01 -0.04 6.97 7.02 1jfnA9 GLN 47 HE22 -0.04 0.00 0.05 -0.04 7.69 7.66 1jfnA9 SER 48 H -0.10 0.06 0.02 -0.55 8.46 7.90 1jfnA9 SER 48 HA -0.07 0.15 -0.15 -0.75 4.49 3.66 1jfnA9 SER 48 HB2 -0.10 -0.01 0.01 -0.04 3.95 3.82 1jfnA9 SER 48 HB3 -0.10 -0.08 -0.26 -0.04 3.93 3.46 1jfnA9 TRP 49 H 0.18 0.42 0.18 -0.55 7.97 8.21 1jfnA9 TRP 49 HA -0.32 0.11 0.48 -0.75 4.62 4.13 1jfnA9 TRP 49 HB2 -0.14 -0.10 0.22 -0.04 3.23 3.17 1jfnA9 TRP 49 HB3 -0.18 -0.02 0.10 -0.04 3.23 3.09 1jfnA9 TRP 49 HD1 -0.07 0.39 0.15 -0.04 7.22 7.65 1jfnA9 TRP 49 HE1 -0.04 0.72 -0.04 -0.04 10.20 10.79 1jfnA9 TRP 49 HE3 -0.00 0.01 0.05 -0.04 7.59 7.61 1jfnA9 TRP 49 HZ2 -0.27 -0.12 0.15 -0.04 7.44 7.15 1jfnA9 TRP 49 HZ3 -1.37 -0.04 -0.03 -0.04 7.13 5.65 1jfnA9 TRP 49 HH2 -1.34 0.08 -0.04 -0.04 7.19 5.85 1jfnA9 SER 50 H -0.01 0.05 -0.17 -0.55 8.46 7.79 1jfnA9 SER 50 HA -0.02 0.14 0.38 -0.75 4.49 4.24 1jfnA9 SER 50 HB2 0.01 -0.10 0.09 -0.04 3.95 3.92 1jfnA9 SER 50 HB3 -0.08 -0.01 0.01 -0.04 3.93 3.81 1jfnA9 SER 51 H -0.39 0.44 -1.10 -0.55 8.46 6.86 1jfnA9 SER 51 HA -0.23 -0.11 0.31 -0.75 4.49 3.71 1jfnA9 SER 51 HB2 -0.14 -0.13 -0.03 -0.04 3.95 3.61 1jfnA9 SER 51 HB3 -0.26 0.46 -0.04 -0.04 3.93 4.04 1jfnA9 MET 52 H -0.29 -0.01 0.17 -0.55 8.47 7.80 1jfnA9 MET 52 HA -0.65 0.15 0.79 -0.75 4.52 4.05 1jfnA9 MET 52 HB2 -0.50 -0.03 -0.01 -0.04 2.15 1.57 1jfnA9 MET 52 HB3 -2.07 0.01 0.09 -0.04 2.03 0.01 1jfnA9 MET 52 HG2 -0.79 0.11 -0.84 -0.04 2.63 1.08 1jfnA9 MET 52 HG3 -0.55 -0.05 -0.01 -0.04 2.56 1.91 1jfnA9 MET 52 HE3 -1.55 -0.01 -0.05 -0.04 2.10 0.45 1jfnA9 THR 53 H -0.14 -0.13 0.05 -0.55 8.28 7.52 1jfnA9 THR 53 HA 0.02 0.14 0.62 -0.75 4.39 4.41 1jfnA9 THR 53 HB -0.06 0.05 0.03 -0.04 4.32 4.31 1jfnA9 THR 53 HG23 -0.03 0.01 0.02 -0.04 1.22 1.18 1jfnA9 PRO 54 HA -0.22 0.11 0.41 -0.51 4.44 4.23 1jfnA9 PRO 54 HB2 -1.29 0.11 0.03 -0.04 2.28 1.09 1jfnA9 PRO 54 HB3 -0.28 0.03 -0.00 -0.04 2.02 1.72 1jfnA9 PRO 54 HG2 -0.08 0.00 -0.02 -0.04 2.03 1.89 1jfnA9 PRO 54 HG3 -0.08 0.10 -0.00 -0.04 2.03 2.01 1jfnA9 PRO 54 HD2 -0.11 -0.19 0.02 -0.04 3.68 3.36 1jfnA9 PRO 54 HD3 -0.09 0.13 0.13 -0.04 3.65 3.77 1jfnA9 HIS 55 H -0.40 0.13 -0.09 -0.55 8.41 7.50 1jfnA9 HIS 55 HA 0.12 0.18 0.75 -0.75 4.63 4.92 1jfnA9 HIS 55 HB2 0.16 0.02 0.21 -0.04 3.26 3.60 1jfnA9 HIS 55 HB3 0.18 -0.01 0.07 -0.04 3.20 3.40 1jfnA9 HIS 55 HD2 0.08 -0.02 -0.16 -0.04 6.97 6.83 1jfnA9 HIS 55 HE1 0.02 0.23 -0.06 -0.04 7.75 7.89 1jfnA9 TRP 56 H 0.28 0.25 -0.27 -0.55 7.97 7.68 1jfnA9 TRP 56 HA -0.01 0.33 0.37 -0.75 4.62 4.56 1jfnA9 TRP 56 HB2 -0.00 0.12 0.05 -0.04 3.23 3.37 1jfnA9 TRP 56 HB3 0.02 -0.07 0.06 -0.04 3.23 3.20 1jfnA9 TRP 56 HD1 0.03 0.01 -0.59 -0.04 7.22 6.62 1jfnA9 TRP 56 HE1 -0.01 -0.04 -0.02 -0.04 10.20 10.09 1jfnA9 TRP 56 HE3 -0.01 0.24 0.13 -0.04 7.59 7.91 1jfnA9 TRP 56 HZ2 -0.01 -0.05 0.00 -0.04 7.44 7.34 1jfnA9 TRP 56 HZ3 -0.01 -0.02 0.02 -0.04 7.13 7.09 1jfnA9 TRP 56 HH2 -0.00 -0.04 0.01 -0.04 7.19 7.11 1jfnA9 HIS 57 H 0.04 0.35 0.28 -0.55 8.41 8.53 1jfnA9 HIS 57 HA 0.23 0.12 0.89 -0.75 4.63 5.11 1jfnA9 HIS 57 HB2 -0.04 -0.09 0.12 -0.04 3.26 3.22 1jfnA9 HIS 57 HB3 -0.60 0.14 0.07 -0.04 3.20 2.77 1jfnA9 HIS 57 HD2 0.56 -0.13 0.01 -0.04 6.97 7.37 1jfnA9 HIS 57 HE1 0.02 -0.36 -0.29 -0.04 7.75 7.08 1jfnA9 GLN 58 H -0.19 0.13 0.10 -0.55 8.47 7.96 1jfnA9 GLN 58 HA -0.15 0.20 0.86 -0.75 4.36 4.52 1jfnA9 GLN 58 HB2 -0.01 0.03 0.02 -0.04 2.15 2.15 1jfnA9 GLN 58 HB3 -0.10 -0.09 0.15 -0.04 2.02 1.95 1jfnA9 GLN 58 HG2 0.13 0.13 -0.02 -0.04 2.40 2.60 1jfnA9 GLN 58 HG3 0.02 0.04 -0.06 -0.04 2.39 2.34 1jfnA9 GLN 58 HE21 -0.07 0.04 0.08 -0.04 6.97 6.97 1jfnA9 GLN 58 HE22 -0.19 0.02 0.05 -0.04 7.69 7.53 1jfnA9 ARG 59 H -0.28 0.15 0.14 -0.55 8.46 7.92 1jfnA9 ARG 59 HA -0.11 0.02 0.35 -0.75 4.34 3.85 1jfnA9 ARG 59 HB2 0.04 -0.06 -0.48 -0.04 1.90 1.36 1jfnA9 ARG 59 HB3 0.22 0.04 0.17 -0.04 1.80 2.20 1jfnA9 ARG 59 HG2 0.45 0.05 0.05 -0.04 1.67 2.18 1jfnA9 ARG 59 HG3 0.25 -0.03 0.09 -0.04 1.67 1.95 1jfnA9 ARG 59 HD2 0.17 0.01 0.00 -0.04 3.22 3.36 1jfnA9 ARG 59 HD3 0.11 -0.04 -0.06 -0.04 3.22 3.19 1jfnA9 THR 60 H -0.16 -0.04 -0.53 -0.55 8.28 7.00 1jfnA9 THR 60 HA 0.45 0.16 0.20 -0.75 4.39 4.43 1jfnA9 THR 60 HB 0.19 0.17 0.01 -0.04 4.32 4.65 1jfnA9 THR 60 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 1jfnA9 THR 61 H 0.04 0.16 0.15 -0.55 8.28 8.08 1jfnA9 THR 61 HA -0.16 0.12 0.45 -0.75 4.39 4.04 1jfnA9 THR 61 HB -0.37 0.07 0.18 -0.04 4.32 4.15 1jfnA9 THR 61 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.07 1jfnA9 GLU 62 H 0.10 -0.06 -0.63 -0.55 8.60 7.47 1jfnA9 GLU 62 HA 0.08 0.13 0.37 -0.75 4.29 4.11 1jfnA9 GLU 62 HB2 0.07 -0.06 0.03 -0.04 2.09 2.09 1jfnA9 GLU 62 HB3 0.15 -0.01 -0.07 -0.04 1.99 2.02 1jfnA9 GLU 62 HG2 0.10 -0.00 -0.05 -0.04 2.34 2.34 1jfnA9 GLU 62 HG3 0.09 0.07 0.03 -0.04 2.34 2.48 1jfnA9 TYR 63 H 0.34 0.31 -0.47 -0.55 8.29 7.91 1jfnA9 TYR 63 HA 0.03 0.04 0.37 -0.75 4.56 4.24 1jfnA9 TYR 63 HB2 0.21 0.08 -0.12 -0.04 3.06 3.18 1jfnA9 TYR 63 HB3 0.16 0.04 -0.05 -0.04 2.98 3.09 1jfnA9 TYR 63 HD2 0.05 0.01 -0.07 -0.04 7.15 7.10 1jfnA9 TYR 63 HE2 0.03 0.01 0.00 -0.04 6.85 6.85 1jfnA9 TYR 64 H 0.35 0.19 -0.84 -0.55 8.29 7.44 1jfnA9 TYR 64 HA -0.02 0.21 0.90 -0.75 4.56 4.90 1jfnA9 TYR 64 HB2 -0.08 -0.04 0.21 -0.04 3.06 3.11 1jfnA9 TYR 64 HB3 -0.07 -0.18 0.09 -0.04 2.98 2.78 1jfnA9 TYR 64 HD2 0.03 -0.05 -0.11 -0.04 7.15 6.98 1jfnA9 TYR 64 HE2 0.08 0.07 0.06 -0.04 6.85 7.01 1jfnA9 PRO 65 HA 0.00 0.15 0.39 -0.51 4.44 4.47 1jfnA9 PRO 65 HB2 -0.01 0.02 0.02 -0.04 2.28 2.27 1jfnA9 PRO 65 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 1jfnA9 PRO 65 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 1jfnA9 PRO 65 HG3 -0.06 0.06 0.08 -0.04 2.03 2.06 1jfnA9 PRO 65 HD2 -0.05 0.06 0.26 -0.04 3.68 3.90 1jfnA9 PRO 65 HD3 -0.12 0.26 0.20 -0.04 3.65 3.95 1jfnA9 ASN 66 H 0.07 0.05 -0.42 -0.55 8.53 7.68 1jfnA9 ASN 66 HA 0.00 0.10 0.36 -0.75 4.76 4.46 1jfnA9 ASN 66 HB2 0.04 0.06 0.09 -0.04 2.88 3.03 1jfnA9 ASN 66 HB3 -0.04 -0.08 0.05 -0.04 2.79 2.68 1jfnA9 ASN 66 HD21 -0.02 -0.00 0.00 -0.04 7.03 6.96 1jfnA9 ASN 66 HD22 -0.06 0.04 -0.02 -0.04 7.74 7.66 1jfnA9 GLY 67 H -0.01 0.30 -0.26 -0.55 8.43 7.92 1jfnA9 GLY 67 HA2 -0.06 -0.03 0.22 -0.51 4.01 3.63 1jfnA9 GLY 67 HA3 -0.03 0.12 0.23 -0.51 4.01 3.82 1jfnA9 GLY 68 H -0.10 -0.06 -0.80 -0.55 8.43 6.93 1jfnA9 GLY 68 HA2 -0.04 0.19 0.62 -0.51 4.01 4.27 1jfnA9 GLY 68 HA3 -0.04 0.03 0.22 -0.51 4.01 3.70 1jfnA9 LEU 69 H -0.21 -0.03 -0.39 -0.55 8.37 7.19 1jfnA9 LEU 69 HA -0.06 0.24 0.27 -0.75 4.35 4.04 1jfnA9 LEU 69 HB2 -0.40 -0.10 0.08 -0.04 1.64 1.18 1jfnA9 LEU 69 HB3 -1.06 0.05 0.15 -0.04 1.64 0.73 1jfnA9 LEU 69 HG -0.59 -0.12 -0.02 -0.04 1.64 0.86 1jfnA9 LEU 69 HD13 -1.59 -0.01 0.03 -0.04 0.93 -0.68 1jfnA9 LEU 69 HD23 -0.88 0.05 -0.20 -0.04 0.89 -0.17 1jfnA9 THR 70 H -0.10 0.63 -0.60 -0.55 8.28 7.66 1jfnA9 THR 70 HA -0.25 -0.02 0.27 -0.75 4.39 3.63 1jfnA9 THR 70 HB -2.62 -0.07 0.07 -0.04 4.32 1.67 1jfnA9 THR 70 HG23 -0.44 0.00 0.00 -0.04 1.22 0.75 1jfnA9 ARG 71 H -0.08 0.08 0.22 -0.55 8.46 8.13 1jfnA9 ARG 71 HA 0.01 -0.03 0.39 -0.75 4.34 3.96 1jfnA9 ARG 71 HB2 -0.02 0.17 -0.31 -0.04 1.90 1.69 1jfnA9 ARG 71 HB3 0.03 -0.06 0.19 -0.04 1.80 1.92 1jfnA9 ARG 71 HG2 -0.03 0.03 0.03 -0.04 1.67 1.66 1jfnA9 ARG 71 HG3 -0.06 -0.02 0.09 -0.04 1.67 1.64 1jfnA9 ARG 71 HD2 -0.19 -0.03 -0.11 -0.04 3.22 2.85 1jfnA9 ARG 71 HD3 -0.06 0.04 -0.10 -0.04 3.22 3.07 1jfnA9 ASN 72 H 0.12 0.12 0.13 -0.55 8.53 8.35 1jfnA9 ASN 72 HA -0.08 0.08 0.22 -0.75 4.76 4.22 1jfnA9 ASN 72 HB2 -0.08 0.34 -0.29 -0.04 2.88 2.81 1jfnA9 ASN 72 HB3 -0.02 -0.20 -0.02 -0.04 2.79 2.51 1jfnA9 ASN 72 HD21 0.07 0.01 -0.03 -0.04 7.03 7.03 1jfnA9 ASN 72 HD22 0.04 -0.10 0.03 -0.04 7.74 7.68 1jfnA9 TYR 73 H 0.44 0.58 -0.81 -0.55 8.29 7.95 1jfnA9 TYR 73 HA 0.05 -0.12 0.29 -0.75 4.56 4.03 1jfnA9 TYR 73 HB2 0.14 -0.05 -0.22 -0.04 3.06 2.90 1jfnA9 TYR 73 HB3 0.09 0.13 -0.05 -0.04 2.98 3.11 1jfnA9 TYR 73 HD2 0.01 0.01 -0.01 -0.04 7.15 7.12 1jfnA9 TYR 73 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.75 1jfnA9 CYS 74 H 0.02 -0.06 -0.12 -0.55 8.50 7.79 1jfnA9 CYS 74 HA 0.22 0.13 0.41 -0.75 4.58 4.60 1jfnA9 CYS 74 HB2 0.03 -0.04 -0.08 -0.04 2.97 2.84 1jfnA9 CYS 74 HB3 0.10 -0.21 -0.51 -0.04 2.97 2.31 1jfnA9 ARG 75 H 0.40 0.41 0.21 -0.55 8.46 8.93 1jfnA9 ARG 75 HA 0.23 0.18 0.55 -0.75 4.34 4.55 1jfnA9 ARG 75 HB2 0.04 0.08 -0.55 -0.04 1.90 1.43 1jfnA9 ARG 75 HB3 -0.29 -0.17 0.03 -0.04 1.80 1.32 1jfnA9 ARG 75 HG2 -0.09 -0.17 -0.16 -0.04 1.67 1.20 1jfnA9 ARG 75 HG3 0.05 -0.01 0.11 -0.04 1.67 1.78 1jfnA9 ARG 75 HD2 0.05 0.18 0.18 -0.04 3.22 3.58 1jfnA9 ARG 75 HD3 0.13 -0.06 -0.42 -0.04 3.22 2.82 1jfnA9 ASN 76 H -0.13 0.15 0.03 -0.55 8.53 8.03 1jfnA9 ASN 76 HA -0.25 0.07 0.77 -0.75 4.76 4.60 1jfnA9 ASN 76 HB2 0.07 0.07 -0.30 -0.04 2.88 2.67 1jfnA9 ASN 76 HB3 0.05 0.07 0.05 -0.04 2.79 2.91 1jfnA9 ASN 76 HD21 0.03 0.08 -0.55 -0.04 7.03 6.56 1jfnA9 ASN 76 HD22 0.15 -0.11 -0.32 -0.04 7.74 7.42 1jfnA9 PRO 77 HA -0.20 0.09 0.45 -0.51 4.44 4.27 1jfnA9 PRO 77 HB2 -0.46 0.10 0.03 -0.04 2.28 1.90 1jfnA9 PRO 77 HB3 -0.84 -0.00 0.09 -0.04 2.02 1.23 1jfnA9 PRO 77 HG2 -0.04 0.05 -0.01 -0.04 2.03 1.98 1jfnA9 PRO 77 HG3 -0.76 0.08 0.02 -0.04 2.03 1.33 1jfnA9 PRO 77 HD2 -0.69 0.10 0.14 -0.04 3.68 3.19 1jfnA9 PRO 77 HD3 -0.89 0.14 -0.00 -0.04 3.65 2.86 1jfnA9 ASP 78 H 0.16 -0.08 -0.38 -0.55 8.40 7.56 1jfnA9 ASP 78 HA 0.16 0.24 0.81 -0.75 4.63 5.08 1jfnA9 ASP 78 HB2 0.41 -0.06 -0.04 -0.04 2.71 2.99 1jfnA9 ASP 78 HB3 0.23 -0.03 -0.12 -0.04 2.70 2.74 1jfnA9 ALA 79 H 0.16 -0.15 -0.16 -0.55 8.40 7.70 1jfnA9 ALA 79 HA 0.09 0.25 0.31 -0.75 4.34 4.24 1jfnA9 ALA 79 HB3 0.07 -0.03 -0.10 -0.04 1.41 1.30 1jfnA9 GLU 80 H 0.22 -0.05 -0.11 -0.55 8.60 8.12 1jfnA9 GLU 80 HA 0.06 0.17 0.44 -0.75 4.29 4.21 1jfnA9 GLU 80 HB2 0.27 0.02 0.10 -0.04 2.09 2.45 1jfnA9 GLU 80 HB3 0.08 -0.02 0.14 -0.04 1.99 2.15 1jfnA9 GLU 80 HG2 0.15 -0.02 -0.28 -0.04 2.34 2.15 1jfnA9 GLU 80 HG3 0.28 -0.00 -0.01 -0.04 2.34 2.57 1jfnA9 ILE 81 H 0.02 0.09 0.11 -0.55 8.25 7.92 1jfnA9 ILE 81 HA -0.03 0.07 0.35 -0.75 4.18 3.82 1jfnA9 ILE 81 HB -0.13 0.03 0.04 -0.04 1.89 1.80 1jfnA9 ILE 81 HG12 -0.23 -0.01 0.06 -0.04 1.49 1.28 1jfnA9 ILE 81 HG13 -0.17 -0.22 0.09 -0.04 1.21 0.88 1jfnA9 ILE 81 HG23 -0.04 0.00 0.08 -0.04 0.93 0.93 1jfnA9 ILE 81 HD13 -0.80 0.01 -0.10 -0.04 0.88 -0.04 1jfnA9 SER 82 H 0.03 0.01 -0.49 -0.55 8.46 7.46 1jfnA9 SER 82 HA -0.81 0.05 0.17 -0.75 4.49 3.15 1jfnA9 SER 82 HB2 -0.10 0.06 -0.06 -0.04 3.95 3.80 1jfnA9 SER 82 HB3 -1.19 0.05 0.03 -0.04 3.93 2.77 1jfnA9 PRO 83 HA 0.18 0.00 0.58 -0.51 4.44 4.70 1jfnA9 PRO 83 HB2 0.30 0.04 -0.02 -0.04 2.28 2.56 1jfnA9 PRO 83 HB3 0.18 -0.01 -0.11 -0.04 2.02 2.05 1jfnA9 PRO 83 HG2 0.15 0.02 -0.01 -0.04 2.03 2.16 1jfnA9 PRO 83 HG3 -0.14 0.02 0.03 -0.04 2.03 1.89 1jfnA9 PRO 83 HD2 -0.26 0.18 0.11 -0.04 3.68 3.67 1jfnA9 PRO 83 HD3 -0.42 0.02 0.10 -0.04 3.65 3.31 1jfnA9 TRP 84 H -0.20 0.54 0.47 -0.55 7.97 8.24 1jfnA9 TRP 84 HA 0.13 0.07 0.68 -0.75 4.62 4.75 1jfnA9 TRP 84 HB2 -0.10 -0.04 -0.12 -0.04 3.23 2.93 1jfnA9 TRP 84 HB3 -0.39 0.04 -0.27 -0.04 3.23 2.57 1jfnA9 TRP 84 HD1 0.05 0.23 -0.00 -0.04 7.22 7.46 1jfnA9 TRP 84 HE1 -0.05 -0.15 0.01 -0.04 10.20 9.97 1jfnA9 TRP 84 HE3 -0.20 -0.06 -0.15 -0.04 7.59 7.14 1jfnA9 TRP 84 HZ2 -0.03 -0.01 -0.06 -0.04 7.44 7.29 1jfnA9 TRP 84 HZ3 -0.80 0.02 -0.07 -0.04 7.13 6.24 1jfnA9 TRP 84 HH2 0.02 0.05 -0.05 -0.04 7.19 7.16 1jfnA9 CYS 85 H 0.47 0.37 0.21 -0.55 8.50 9.00 1jfnA9 CYS 85 HA -1.22 -0.03 0.41 -0.75 4.58 2.99 1jfnA9 CYS 85 HB2 -0.91 0.11 -0.06 -0.04 2.97 2.07 1jfnA9 CYS 85 HB3 -0.87 0.14 0.28 -0.04 2.97 2.47 1jfnA9 TYR 86 H -0.44 0.14 0.14 -0.55 8.29 7.57 1jfnA9 TYR 86 HA 0.02 0.16 0.50 -0.75 4.56 4.48 1jfnA9 TYR 86 HB2 -0.32 0.12 0.03 -0.04 3.06 2.85 1jfnA9 TYR 86 HB3 -0.11 0.04 0.15 -0.04 2.98 3.03 1jfnA9 TYR 86 HD2 -0.26 0.08 0.18 -0.04 7.15 7.12 1jfnA9 TYR 86 HE2 0.37 -0.03 0.03 -0.04 6.85 7.18 1jfnA9 THR 87 H -0.08 0.38 0.02 -0.55 8.28 8.05 1jfnA9 THR 87 HA -0.07 0.17 0.86 -0.75 4.39 4.60 1jfnA9 THR 87 HB -0.03 -0.14 0.00 -0.04 4.32 4.11 1jfnA9 THR 87 HG23 -0.11 -0.01 -0.23 -0.04 1.22 0.83 1jfnA9 MET 88 H -0.03 0.85 0.21 -0.55 8.47 8.96 1jfnA9 MET 88 HA 0.02 -0.03 0.35 -0.75 4.52 4.10 1jfnA9 MET 88 HB2 -0.03 0.39 0.06 -0.04 2.15 2.53 1jfnA9 MET 88 HB3 -0.01 -0.06 0.01 -0.04 2.03 1.93 1jfnA9 MET 88 HG2 -0.03 -0.10 0.08 -0.04 2.63 2.54 1jfnA9 MET 88 HG3 -0.03 0.09 -0.02 -0.04 2.56 2.55 1jfnA9 MET 88 HE3 -0.03 -0.02 0.04 -0.04 2.10 2.05 1jfnA9 ASP 89 H 0.05 -0.03 -0.75 -0.55 8.40 7.13 1jfnA9 ASP 89 HA 0.03 0.25 0.90 -0.75 4.63 5.06 1jfnA9 ASP 89 HB2 0.02 -0.05 0.04 -0.04 2.71 2.68 1jfnA9 ASP 89 HB3 0.02 -0.01 0.04 -0.04 2.70 2.71 1jfnA9 PRO 90 HA 0.01 0.14 0.36 -0.51 4.44 4.44 1jfnA9 PRO 90 HB2 -0.01 0.05 0.04 -0.04 2.28 2.32 1jfnA9 PRO 90 HB3 -0.10 0.03 0.10 -0.04 2.02 2.00 1jfnA9 PRO 90 HG2 0.00 0.03 0.01 -0.04 2.03 2.03 1jfnA9 PRO 90 HG3 -0.02 0.06 0.07 -0.04 2.03 2.09 1jfnA9 PRO 90 HD2 0.01 0.06 0.23 -0.04 3.68 3.95 1jfnA9 PRO 90 HD3 -0.01 0.24 0.22 -0.04 3.65 4.06 1jfnA9 ASN 91 H 0.08 -0.02 -0.67 -0.55 8.53 7.36 1jfnA9 ASN 91 HA 0.04 0.14 0.53 -0.75 4.76 4.72 1jfnA9 ASN 91 HB2 0.01 -0.05 0.01 -0.04 2.88 2.81 1jfnA9 ASN 91 HB3 -0.01 0.01 -0.10 -0.04 2.79 2.65 1jfnA9 ASN 91 HD21 0.01 -0.02 -0.07 -0.04 7.03 6.91 1jfnA9 ASN 91 HD22 0.00 0.00 -0.01 -0.04 7.74 7.69 1jfnA9 VAL 92 H 0.10 0.38 -0.29 -0.55 8.24 7.88 1jfnA9 VAL 92 HA -0.11 0.15 0.86 -0.75 4.13 4.27 1jfnA9 VAL 92 HB -0.09 -0.02 0.03 -0.04 2.12 2.00 1jfnA9 VAL 92 HG13 -0.24 -0.03 -0.18 -0.04 0.97 0.48 1jfnA9 VAL 92 HG23 -0.08 0.04 -0.34 -0.04 0.95 0.52 1jfnA9 ARG 93 H -0.18 0.14 0.13 -0.55 8.46 8.00 1jfnA9 ARG 93 HA -0.57 0.19 0.71 -0.75 4.34 3.91 1jfnA9 ARG 93 HB2 0.16 0.03 0.04 -0.04 1.90 2.09 1jfnA9 ARG 93 HB3 0.07 0.04 0.03 -0.04 1.80 1.90 1jfnA9 ARG 93 HG2 -0.07 -0.00 0.15 -0.04 1.67 1.70 1jfnA9 ARG 93 HG3 0.09 0.00 0.07 -0.04 1.67 1.79 1jfnA9 ARG 93 HD2 0.43 -0.01 -0.01 -0.04 3.22 3.58 1jfnA9 ARG 93 HD3 0.26 0.02 -0.03 -0.04 3.22 3.43 1jfnA9 TRP 94 H -0.36 0.13 0.11 -0.55 7.97 7.31 1jfnA9 TRP 94 HA -0.24 0.10 0.43 -0.75 4.62 4.16 1jfnA9 TRP 94 HB2 -0.41 -0.02 -0.09 -0.04 3.23 2.66 1jfnA9 TRP 94 HB3 -0.38 0.10 -0.48 -0.04 3.23 2.43 1jfnA9 TRP 94 HD1 -0.19 -0.00 -0.10 -0.04 7.22 6.88 1jfnA9 TRP 94 HE1 -0.18 0.02 -0.04 -0.04 10.20 9.96 1jfnA9 TRP 94 HE3 -0.42 0.01 -0.37 -0.04 7.59 6.77 1jfnA9 TRP 94 HZ2 -0.14 0.03 -0.04 -0.04 7.44 7.24 1jfnA9 TRP 94 HZ3 -1.34 -0.01 -0.18 -0.04 7.13 5.56 1jfnA9 TRP 94 HH2 0.07 0.02 -0.05 -0.04 7.19 7.19 1jfnA9 GLU 95 H 0.22 0.51 0.11 -0.55 8.60 8.89 1jfnA9 GLU 95 HA -0.90 0.08 0.67 -0.75 4.29 3.39 1jfnA9 GLU 95 HB2 -0.22 -0.04 -0.41 -0.04 2.09 1.38 1jfnA9 GLU 95 HB3 -0.10 -0.00 -0.04 -0.04 1.99 1.80 1jfnA9 GLU 95 HG2 -0.52 0.16 0.15 -0.04 2.34 2.09 1jfnA9 GLU 95 HG3 -0.22 -0.05 -0.05 -0.04 2.34 1.98 1jfnA9 TYR 96 H 0.09 0.10 0.15 -0.55 8.29 8.08 1jfnA9 TYR 96 HA 0.48 0.11 0.59 -0.75 4.56 4.99 1jfnA9 TYR 96 HB2 0.14 -0.09 0.14 -0.04 3.06 3.21 1jfnA9 TYR 96 HB3 0.18 0.19 0.08 -0.04 2.98 3.39 1jfnA9 TYR 96 HD2 0.32 0.18 -0.10 -0.04 7.15 7.51 1jfnA9 TYR 96 HE2 0.23 0.12 -0.06 -0.04 6.85 7.10 1jfnA9 CYS 97 H 0.45 0.56 0.31 -0.55 8.50 9.28 1jfnA9 CYS 97 HA 0.11 0.31 0.91 -0.75 4.58 5.15 1jfnA9 CYS 97 HB2 0.37 0.03 0.03 -0.04 2.97 3.37 1jfnA9 CYS 97 HB3 0.47 0.04 0.01 -0.04 2.97 3.46 1jfnA9 ASN 98 H 0.14 0.41 -0.08 -0.55 8.53 8.46 1jfnA9 ASN 98 HA 0.21 0.03 0.26 -0.75 4.76 4.50 1jfnA9 ASN 98 HB2 0.53 0.03 0.10 -0.04 2.88 3.49 1jfnA9 ASN 98 HB3 0.36 -0.17 0.18 -0.04 2.79 3.13 1jfnA9 ASN 98 HD21 -0.01 -0.07 -0.13 -0.04 7.03 6.77 1jfnA9 ASN 98 HD22 0.02 0.01 -0.05 -0.04 7.74 7.69 1jfnA9 LEU 99 H 0.24 0.66 0.33 -0.55 8.37 9.05 1jfnA9 LEU 99 HA 0.06 0.31 -0.21 -0.75 4.35 3.75 1jfnA9 LEU 99 HB2 0.20 -0.10 -0.58 -0.04 1.64 1.12 1jfnA9 LEU 99 HB3 -0.05 -0.01 -0.22 -0.04 1.64 1.32 1jfnA9 LEU 99 HG 0.46 -0.25 -1.12 -0.04 1.64 0.69 1jfnA9 LEU 99 HD13 0.23 0.03 0.02 -0.04 0.93 1.17 1jfnA9 LEU 99 HD23 0.15 -0.01 -0.15 -0.04 0.89 0.83 1jfnA9 THR 100 H -0.02 0.47 0.17 -0.55 8.28 8.34 1jfnA9 THR 100 HA 0.22 0.14 0.79 -0.75 4.39 4.78 1jfnA9 THR 100 HB -0.04 -0.00 0.03 -0.04 4.32 4.26 1jfnA9 THR 100 HG23 0.03 -0.02 -0.17 -0.04 1.22 1.02 1jfnA9 GLN 101 H -0.10 0.10 0.11 -0.55 8.47 8.04 1jfnA9 GLN 101 HA -1.79 0.08 0.39 -0.75 4.36 2.28 1jfnA9 GLN 101 HB2 -0.03 -0.07 0.21 -0.04 2.15 2.22 1jfnA9 GLN 101 HB3 -0.16 0.01 0.12 -0.04 2.02 1.94 1jfnA9 GLN 101 HG2 -0.18 0.02 0.08 -0.04 2.40 2.27 1jfnA9 GLN 101 HG3 0.16 0.09 0.13 -0.04 2.39 2.73 1jfnA9 GLN 101 HE21 -0.04 -0.10 0.14 -0.04 6.97 6.93 1jfnA9 GLN 101 HE22 -0.09 0.60 0.20 -0.04 7.69 8.36 1jfnA9 CYS 102 H -0.78 0.48 0.57 -0.55 8.50 8.22 1jfnA9 CYS 102 HA -0.20 0.00 0.40 -0.75 4.58 4.03 1jfnA9 CYS 102 HB2 -0.24 -0.02 0.11 -0.04 2.97 2.78 1jfnA9 CYS 102 HB3 -0.09 -0.05 -0.04 -0.04 2.97 2.74 1jfnA9 PRO 103 HA -0.05 0.03 0.50 -0.51 4.44 4.41 1jfnA9 PRO 103 HB2 -0.08 0.10 0.07 -0.04 2.28 2.33 1jfnA9 PRO 103 HB3 -0.00 -0.04 0.10 -0.04 2.02 2.03 1jfnA9 PRO 103 HG2 -0.20 0.12 0.20 -0.04 2.03 2.11 1jfnA9 PRO 103 HG3 -0.30 -0.29 0.25 -0.04 2.03 1.65 1jfnA9 PRO 103 HD2 -0.34 0.07 0.09 -0.04 3.68 3.46 1jfnA9 PRO 103 HD3 -0.14 0.06 0.25 -0.04 3.65 3.78 1jfnA9 VAL 104 H -0.05 0.12 0.21 -0.55 8.24 7.97 1jfnA9 VAL 104 HA -0.06 0.14 0.65 -0.75 4.13 4.11 1jfnA9 VAL 104 HB -0.04 -0.13 0.28 -0.04 2.12 2.19 1jfnA9 VAL 104 HG13 -0.03 -0.02 -0.04 -0.04 0.97 0.84 1jfnA9 VAL 104 HG23 -0.06 0.05 -0.03 -0.04 0.95 0.87 1jfnA9 THR 105 H -0.03 0.04 0.17 -0.55 8.28 7.91 1jfnA9 THR 105 HA -0.02 0.18 0.81 -0.75 4.39 4.61 1jfnA9 THR 105 HB -0.01 -0.00 0.06 -0.04 4.32 4.33 1jfnA9 THR 105 HG23 -0.01 0.00 0.10 -0.04 1.22 1.27 1jfnA9 GLU 106 H -0.01 0.04 0.11 -0.55 8.60 8.20 1jfnA9 GLU 106 HA -0.00 -0.04 0.38 -0.75 4.29 3.87 1jfnA9 GLU 106 HB2 -0.00 0.20 -0.42 -0.04 2.09 1.83 1jfnA9 GLU 106 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 1jfnA9 GLU 106 HG2 -0.00 -0.07 -0.02 -0.04 2.34 2.20 1jfnA9 GLU 106 HG3 -0.00 0.02 -0.07 -0.04 2.34 2.24 1jfnA9 SER 107 H 0.01 0.10 0.12 -0.55 8.46 8.14 1jfnA9 SER 107 HA 0.02 0.25 0.79 -0.75 4.49 4.79 1jfnA9 SER 107 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 1jfnA9 SER 107 HB3 0.01 -0.02 -0.15 -0.04 3.93 3.73 1jfnA9 SER 108 H 0.05 0.14 0.12 -0.55 8.46 8.23 1jfnA9 SER 108 HA 0.04 0.04 0.28 -0.75 4.49 4.09 1jfnA9 SER 108 HB2 0.02 -0.05 -0.71 -0.04 3.95 3.16 1jfnA9 SER 108 HB3 0.02 0.02 0.29 -0.04 3.93 4.21 1jfnA9 VAL 109 H 0.07 0.02 -0.18 -0.55 8.24 7.60 1jfnA9 VAL 109 HA 0.02 0.06 0.37 -0.75 4.13 3.83 1jfnA9 VAL 109 HB 0.04 0.02 -0.09 -0.04 2.12 2.05 1jfnA9 VAL 109 HG13 0.04 0.02 -0.17 -0.04 0.97 0.81 1jfnA9 VAL 109 HG23 0.14 -0.01 0.07 -0.04 0.95 1.11 1jfnA9 LEU 110 H 0.01 0.12 0.21 -0.55 8.37 8.16 1jfnA9 LEU 110 HA -0.01 0.19 0.84 -0.75 4.35 4.62 1jfnA9 LEU 110 HB2 0.00 0.03 0.12 -0.04 1.64 1.75 1jfnA9 LEU 110 HB3 -0.00 -0.00 -0.03 -0.04 1.64 1.57 1jfnA9 LEU 110 HG -0.01 0.05 -0.24 -0.04 1.64 1.41 1jfnA9 LEU 110 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 1jfnA9 LEU 110 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.83 1jfnA9 ALA 111 H 0.00 0.03 0.09 -0.55 8.40 7.98 1jfnA9 ALA 111 HA -0.00 0.22 0.89 -0.75 4.34 4.69 1jfnA9 ALA 111 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1jfnA9 THR 112 H -0.00 0.20 -0.02 -0.55 8.28 7.91 1jfnA9 THR 112 HA -0.00 -0.00 0.52 -0.75 4.39 4.16 1jfnA9 THR 112 HB -0.00 0.01 0.16 -0.04 4.32 4.44 1jfnA9 THR 112 HG23 -0.01 0.06 -0.07 -0.04 1.22 1.16 1jfnA9 SER 113 H -0.00 0.08 0.17 -0.55 8.46 8.16 1jfnA9 SER 113 HA -0.00 0.05 0.35 -0.75 4.49 4.13 1jfnA9 SER 113 HB2 -0.00 -0.05 0.16 -0.04 3.95 4.02 1jfnA9 SER 113 HB3 -0.00 0.01 0.16 -0.04 3.93 4.05 1jfnA9 THR 114 H -0.01 0.08 0.09 -0.55 8.28 7.90 1jfnA9 THR 114 HA -0.01 0.23 0.83 -0.75 4.39 4.69 1jfnA9 THR 114 HB -0.01 0.09 0.09 -0.04 4.32 4.45 1jfnA9 THR 114 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 1jfnA9 ALA 115 H -0.01 0.12 0.13 -0.55 8.40 8.10 1jfnA9 ALA 115 HA -0.01 0.08 0.57 -0.75 4.34 4.23 1jfnA9 ALA 115 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1jfnA9 VAL 116 H -0.01 0.20 0.13 -0.55 8.24 8.01 1jfnA9 VAL 116 HA -0.01 0.14 0.74 -0.75 4.13 4.24 1jfnA9 VAL 116 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 1jfnA9 VAL 116 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 1jfnA9 VAL 116 HG23 -0.01 0.01 -0.44 -0.04 0.95 0.47 1jfnA9 SER 117 H -0.01 0.22 0.06 -0.55 8.46 8.19 1jfnA9 SER 117 HA -0.00 0.09 0.88 -0.75 4.49 4.70 1jfnA9 SER 117 HB2 -0.01 0.26 -0.07 -0.04 3.95 4.09 1jfnA9 SER 117 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.87 1jfnA9 GLU 118 H -0.01 0.12 0.11 -0.55 8.60 8.28 1jfnA9 GLU 118 HA -0.01 0.06 0.38 -0.75 4.29 3.97 1jfnA9 GLU 118 HB2 -0.01 0.02 0.10 -0.04 2.09 2.17 1jfnA9 GLU 118 HB3 -0.01 -0.08 0.18 -0.04 1.99 2.04 1jfnA9 GLU 118 HG2 -0.01 -0.00 -0.27 -0.04 2.34 2.01 1jfnA9 GLU 118 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 1jfnA9 GLN 119 H -0.01 -0.01 -0.09 -0.55 8.47 7.82 1jfnA9 GLN 119 HA -0.02 0.26 0.63 -0.75 4.36 4.48 1jfnA9 GLN 119 HB2 -0.01 -0.05 0.01 -0.04 2.15 2.06 1jfnA9 GLN 119 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 1jfnA9 GLN 119 HG2 -0.02 0.06 0.03 -0.04 2.40 2.44 1jfnA9 GLN 119 HG3 -0.01 -0.00 -0.05 -0.04 2.39 2.29 1jfnA9 GLN 119 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 1jfnA9 GLN 119 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64