============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 7 1.040 103.629 1.034 -2.296 -99.200 -91.000 TRP6 7 1.020 101.802 -0.202 -1.460 -99.200 -91.000 TYR 16 0.840 108.153 -10.911 10.861 -99.200 -91.000 HIS 17 0.900 112.510 -4.183 7.584 -99.200 -91.000 TYR 18 0.840 104.212 -0.939 9.151 -99.200 -91.000 TYR 19 0.840 107.753 -2.298 2.442 -99.200 -91.000 TYR 20 0.840 98.616 3.376 4.926 -99.200 -91.000 TRP 29 1.040 101.575 -7.812 5.987 -99.200 -91.000 TRP6 29 1.020 102.445 -6.934 7.997 -99.200 -91.000 PHE 35 1.000 109.917 1.648 0.015 -99.200 -91.000 TRP 48 1.040 132.655 -3.812 -1.725 -99.200 -91.000 TRP6 48 1.020 134.288 -3.394 -0.075 -99.200 -91.000 PHE 57 1.000 132.546 13.017 7.429 -99.200 -91.000 TYR 59 0.840 128.859 3.062 7.258 -99.200 -91.000 TYR 60 0.840 131.099 3.703 -0.237 -99.200 -91.000 TYR 61 0.840 131.071 -5.018 6.777 -99.200 -91.000 TRP 70 1.040 135.998 4.815 6.720 -99.200 -91.000 TRP6 70 1.020 134.087 5.897 7.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxwA13 ASP 1 HA 0.01 -0.05 0.16 -0.75 4.63 4.01 2jxwA13 ASP 1 HB2 0.02 -0.05 -0.02 -0.04 2.71 2.62 2jxwA13 ASP 1 HB3 0.03 0.09 -0.05 -0.04 2.70 2.73 2jxwA13 PRO 2 HA 0.01 -0.02 0.48 -0.51 4.44 4.40 2jxwA13 PRO 2 HB2 0.02 0.25 0.04 -0.04 2.28 2.55 2jxwA13 PRO 2 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.06 2jxwA13 PRO 2 HG2 0.06 0.04 0.09 -0.04 2.03 2.17 2jxwA13 PRO 2 HG3 0.02 -0.02 0.07 -0.04 2.03 2.06 2jxwA13 PRO 2 HD2 0.03 0.09 0.15 -0.04 3.68 3.91 2jxwA13 PRO 2 HD3 0.01 0.10 0.13 -0.04 3.65 3.85 2jxwA13 SER 3 H 0.01 0.08 0.23 -0.55 8.46 8.23 2jxwA13 SER 3 HA 0.02 0.14 0.49 -0.75 4.49 4.39 2jxwA13 SER 3 HB2 0.01 -0.06 0.17 -0.04 3.95 4.03 2jxwA13 SER 3 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.87 2jxwA13 LYS 4 H 0.01 -0.01 -0.01 -0.55 8.42 7.86 2jxwA13 LYS 4 HA 0.04 0.24 0.81 -0.75 4.32 4.66 2jxwA13 LYS 4 HB2 -0.00 -0.05 0.02 -0.04 1.87 1.80 2jxwA13 LYS 4 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.72 2jxwA13 LYS 4 HG2 -0.00 0.02 -0.03 -0.04 1.46 1.41 2jxwA13 LYS 4 HG3 0.01 0.09 -0.08 -0.04 1.46 1.44 2jxwA13 LYS 4 HD2 0.00 -0.11 -0.12 -0.04 1.69 1.43 2jxwA13 LYS 4 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 2jxwA13 LYS 4 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2jxwA13 LYS 4 HE3 0.01 0.05 -0.10 -0.04 2.99 2.90 2jxwA13 GLY 5 H 0.07 0.26 0.03 -0.55 8.43 8.24 2jxwA13 GLY 5 HA2 -0.04 0.06 0.71 -0.51 4.01 4.23 2jxwA13 GLY 5 HA3 0.31 0.05 0.20 -0.51 4.01 4.06 2jxwA13 ARG 6 H -0.32 0.09 0.08 -0.55 8.46 7.77 2jxwA13 ARG 6 HA -0.13 0.27 0.79 -0.75 4.34 4.52 2jxwA13 ARG 6 HB2 -0.23 -0.16 0.27 -0.04 1.90 1.73 2jxwA13 ARG 6 HB3 -0.14 0.04 0.13 -0.04 1.80 1.79 2jxwA13 ARG 6 HG2 -0.10 0.02 -0.12 -0.04 1.67 1.42 2jxwA13 ARG 6 HG3 -0.11 -0.01 0.02 -0.04 1.67 1.53 2jxwA13 ARG 6 HD2 -0.08 -0.01 0.01 -0.04 3.22 3.10 2jxwA13 ARG 6 HD3 -0.08 0.07 -0.00 -0.04 3.22 3.17 2jxwA13 TRP 7 H 0.07 0.50 0.13 -0.55 7.97 8.12 2jxwA13 TRP 7 HA 0.05 0.37 0.97 -0.75 4.62 5.25 2jxwA13 TRP 7 HB2 0.20 0.05 0.04 -0.04 3.23 3.47 2jxwA13 TRP 7 HB3 0.18 -0.04 -0.10 -0.04 3.23 3.23 2jxwA13 TRP 7 HD1 -0.01 0.25 -0.18 -0.04 7.22 7.24 2jxwA13 TRP 7 HE1 -0.02 0.04 -0.12 -0.04 10.20 10.07 2jxwA13 TRP 7 HE3 0.07 -0.06 -0.43 -0.04 7.59 7.13 2jxwA13 TRP 7 HZ2 -0.02 0.04 -0.07 -0.04 7.44 7.34 2jxwA13 TRP 7 HZ3 -0.05 0.07 -0.24 -0.04 7.13 6.86 2jxwA13 TRP 7 HH2 -0.04 0.02 -0.11 -0.04 7.19 7.03 2jxwA13 VAL 8 H 0.32 0.43 0.35 -0.55 8.24 8.80 2jxwA13 VAL 8 HA 0.19 0.16 0.90 -0.75 4.13 4.63 2jxwA13 VAL 8 HB 0.11 -0.03 0.03 -0.04 2.12 2.19 2jxwA13 VAL 8 HG13 0.05 0.02 -0.01 -0.04 0.97 0.99 2jxwA13 VAL 8 HG23 0.11 0.04 -0.05 -0.04 0.95 1.01 2jxwA13 GLU 9 H 0.33 0.15 0.16 -0.55 8.60 8.70 2jxwA13 GLU 9 HA 0.09 0.27 0.79 -0.75 4.29 4.69 2jxwA13 GLU 9 HB2 0.49 -0.00 0.01 -0.04 2.09 2.54 2jxwA13 GLU 9 HB3 0.22 -0.03 0.11 -0.04 1.99 2.25 2jxwA13 GLU 9 HG2 -0.22 0.07 -0.08 -0.04 2.34 2.07 2jxwA13 GLU 9 HG3 0.11 -0.02 -0.08 -0.04 2.34 2.32 2jxwA13 GLY 10 H -0.59 0.68 0.37 -0.55 8.43 8.35 2jxwA13 GLY 10 HA2 -0.15 0.13 0.87 -0.51 4.01 4.35 2jxwA13 GLY 10 HA3 -0.60 0.03 0.24 -0.51 4.01 3.17 2jxwA13 ILE 11 H 0.04 0.16 0.12 -0.55 8.25 8.02 2jxwA13 ILE 11 HA 0.09 0.14 0.66 -0.75 4.18 4.32 2jxwA13 ILE 11 HB 0.05 -0.01 0.08 -0.04 1.89 1.97 2jxwA13 ILE 11 HG12 -0.08 -0.05 -0.04 -0.04 1.49 1.28 2jxwA13 ILE 11 HG13 -0.05 0.03 -0.04 -0.04 1.21 1.11 2jxwA13 ILE 11 HG23 0.09 0.02 -0.19 -0.04 0.93 0.81 2jxwA13 ILE 11 HD13 -0.38 0.03 -0.21 -0.04 0.88 0.27 2jxwA13 THR 12 H 0.29 0.42 0.17 -0.55 8.28 8.60 2jxwA13 THR 12 HA 0.14 0.16 0.88 -0.75 4.39 4.81 2jxwA13 THR 12 HB 0.16 -0.05 -0.02 -0.04 4.32 4.37 2jxwA13 THR 12 HG23 -0.16 0.01 -0.06 -0.04 1.22 0.97 2jxwA13 SER 13 H 0.09 0.15 0.13 -0.55 8.46 8.29 2jxwA13 SER 13 HA 0.07 0.08 0.33 -0.75 4.49 4.22 2jxwA13 SER 13 HB2 0.07 0.03 -0.21 -0.04 3.95 3.79 2jxwA13 SER 13 HB3 0.29 -0.04 0.28 -0.04 3.93 4.43 2jxwA13 GLU 14 H 0.17 0.13 0.18 -0.55 8.60 8.53 2jxwA13 GLU 14 HA 0.07 0.08 0.37 -0.75 4.29 4.05 2jxwA13 GLU 14 HB2 0.15 -0.04 0.13 -0.04 2.09 2.28 2jxwA13 GLU 14 HB3 0.04 0.06 -0.01 -0.04 1.99 2.03 2jxwA13 GLU 14 HG2 0.05 0.01 0.06 -0.04 2.34 2.43 2jxwA13 GLU 14 HG3 0.07 -0.02 0.06 -0.04 2.34 2.41 2jxwA13 GLY 15 H 0.21 -0.01 -0.31 -0.55 8.43 7.78 2jxwA13 GLY 15 HA2 0.13 0.03 0.12 -0.51 4.01 3.78 2jxwA13 GLY 15 HA3 0.03 0.11 0.58 -0.51 4.01 4.22 2jxwA13 TYR 16 H 0.33 0.73 0.25 -0.55 8.29 9.05 2jxwA13 TYR 16 HA 0.09 0.12 0.81 -0.75 4.56 4.83 2jxwA13 TYR 16 HB2 0.13 0.04 0.17 -0.04 3.06 3.35 2jxwA13 TYR 16 HB3 0.17 0.06 -0.01 -0.04 2.98 3.16 2jxwA13 TYR 16 HD2 -0.01 -0.05 0.04 -0.04 7.15 7.09 2jxwA13 TYR 16 HE2 -0.06 -0.01 0.00 -0.04 6.85 6.74 2jxwA13 HIS 17 H 0.16 0.18 0.18 -0.55 8.41 8.39 2jxwA13 HIS 17 HA 0.00 0.23 0.63 -0.75 4.63 4.74 2jxwA13 HIS 17 HB2 -0.10 -0.02 0.15 -0.04 3.26 3.25 2jxwA13 HIS 17 HB3 -0.28 -0.00 -0.03 -0.04 3.20 2.85 2jxwA13 HIS 17 HD2 -0.02 -0.02 -0.03 -0.04 6.97 6.86 2jxwA13 HIS 17 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 2jxwA13 TYR 18 H -0.00 0.69 0.46 -0.55 8.29 8.88 2jxwA13 TYR 18 HA -0.25 0.18 0.97 -0.75 4.56 4.70 2jxwA13 TYR 18 HB2 -0.89 0.08 0.14 -0.04 3.06 2.35 2jxwA13 TYR 18 HB3 0.01 -0.00 -0.00 -0.04 2.98 2.95 2jxwA13 TYR 18 HD2 -0.09 0.11 -0.20 -0.04 7.15 6.94 2jxwA13 TYR 18 HE2 -0.01 -0.01 -0.26 -0.04 6.85 6.53 2jxwA13 TYR 19 H -0.15 0.56 0.22 -0.55 8.29 8.36 2jxwA13 TYR 19 HA -0.01 0.56 1.07 -0.75 4.56 5.43 2jxwA13 TYR 19 HB2 -0.02 -0.08 -0.12 -0.04 3.06 2.81 2jxwA13 TYR 19 HB3 0.34 -0.04 -0.10 -0.04 2.98 3.14 2jxwA13 TYR 19 HD2 -0.02 0.02 -0.54 -0.04 7.15 6.56 2jxwA13 TYR 19 HE2 -0.28 -0.07 -0.23 -0.04 6.85 6.23 2jxwA13 TYR 20 H 0.44 0.30 0.32 -0.55 8.29 8.80 2jxwA13 TYR 20 HA 0.23 0.23 1.06 -0.75 4.56 5.33 2jxwA13 TYR 20 HB2 0.16 0.03 -0.12 -0.04 3.06 3.09 2jxwA13 TYR 20 HB3 0.09 -0.02 0.05 -0.04 2.98 3.06 2jxwA13 TYR 20 HD2 0.01 -0.06 -0.29 -0.04 7.15 6.77 2jxwA13 TYR 20 HE2 -0.02 -0.00 -0.26 -0.04 6.85 6.52 2jxwA13 ASP 21 H -0.77 0.69 0.32 -0.55 8.40 8.09 2jxwA13 ASP 21 HA -0.79 0.44 1.10 -0.75 4.63 4.63 2jxwA13 ASP 21 HB2 -2.78 0.08 -0.01 -0.04 2.71 -0.04 2jxwA13 ASP 21 HB3 -0.84 -0.11 0.20 -0.04 2.70 1.91 2jxwA13 LEU 22 H -0.33 0.39 0.28 -0.55 8.37 8.16 2jxwA13 LEU 22 HA -0.03 0.17 0.62 -0.75 4.35 4.35 2jxwA13 LEU 22 HB2 -0.02 0.05 0.01 -0.04 1.64 1.64 2jxwA13 LEU 22 HB3 0.08 0.03 0.06 -0.04 1.64 1.78 2jxwA13 LEU 22 HG -0.16 -0.15 0.20 -0.04 1.64 1.48 2jxwA13 LEU 22 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.83 2jxwA13 LEU 22 HD23 -0.05 0.05 0.06 -0.04 0.89 0.92 2jxwA13 ILE 23 H -0.30 0.03 0.07 -0.55 8.25 7.50 2jxwA13 ILE 23 HA -0.12 0.11 0.39 -0.75 4.18 3.81 2jxwA13 ILE 23 HB -0.23 -0.06 0.08 -0.04 1.89 1.64 2jxwA13 ILE 23 HG12 -0.12 0.08 0.06 -0.04 1.49 1.46 2jxwA13 ILE 23 HG13 -0.19 -0.07 0.14 -0.04 1.21 1.05 2jxwA13 ILE 23 HG23 -0.09 0.03 -0.04 -0.04 0.93 0.79 2jxwA13 ILE 23 HD13 -0.25 0.03 0.10 -0.04 0.88 0.72 2jxwA13 SER 24 H -0.29 -0.10 -0.27 -0.55 8.46 7.25 2jxwA13 SER 24 HA -0.09 0.23 0.77 -0.75 4.49 4.65 2jxwA13 SER 24 HB2 -0.15 -0.06 0.00 -0.04 3.95 3.70 2jxwA13 SER 24 HB3 -0.15 -0.04 -0.08 -0.04 3.93 3.63 2jxwA13 GLY 25 H -0.34 0.02 -0.12 -0.55 8.43 7.45 2jxwA13 GLY 25 HA2 -0.21 0.08 0.40 -0.51 4.01 3.77 2jxwA13 GLY 25 HA3 -0.04 0.13 0.66 -0.51 4.01 4.26 2jxwA13 ALA 26 H -0.45 0.09 0.21 -0.55 8.40 7.70 2jxwA13 ALA 26 HA -0.01 0.21 0.92 -0.75 4.34 4.71 2jxwA13 ALA 26 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.36 2jxwA13 SER 27 H 0.06 0.15 0.19 -0.55 8.46 8.32 2jxwA13 SER 27 HA 0.16 0.16 0.98 -0.75 4.49 5.04 2jxwA13 SER 27 HB2 -0.09 0.07 0.12 -0.04 3.95 4.01 2jxwA13 SER 27 HB3 0.12 -0.02 0.08 -0.04 3.93 4.06 2jxwA13 GLN 28 H 0.00 0.94 0.49 -0.55 8.47 9.36 2jxwA13 GLN 28 HA -0.07 0.16 0.87 -0.75 4.36 4.57 2jxwA13 GLN 28 HB2 0.22 0.00 -0.13 -0.04 2.15 2.20 2jxwA13 GLN 28 HB3 -0.05 -0.01 0.00 -0.04 2.02 1.91 2jxwA13 GLN 28 HG2 -0.03 -0.13 0.15 -0.04 2.40 2.34 2jxwA13 GLN 28 HG3 0.07 0.08 -0.03 -0.04 2.39 2.47 2jxwA13 GLN 28 HE21 0.05 0.01 -0.04 -0.04 6.97 6.94 2jxwA13 GLN 28 HE22 -0.35 -0.00 -0.04 -0.04 7.69 7.26 2jxwA13 TRP 29 H 0.14 0.13 0.20 -0.55 7.97 7.89 2jxwA13 TRP 29 HA 0.07 0.22 0.96 -0.75 4.62 5.12 2jxwA13 TRP 29 HB2 0.04 -0.01 0.04 -0.04 3.23 3.27 2jxwA13 TRP 29 HB3 0.06 0.03 0.16 -0.04 3.23 3.44 2jxwA13 TRP 29 HD1 0.04 0.01 -0.08 -0.04 7.22 7.15 2jxwA13 TRP 29 HE1 0.03 0.01 -0.09 -0.04 10.20 10.10 2jxwA13 TRP 29 HE3 0.10 0.09 -0.03 -0.04 7.59 7.71 2jxwA13 TRP 29 HZ2 -0.03 -0.01 -0.05 -0.04 7.44 7.30 2jxwA13 TRP 29 HZ3 0.09 0.04 -0.11 -0.04 7.13 7.11 2jxwA13 TRP 29 HH2 -0.10 -0.03 -0.05 -0.04 7.19 6.97 2jxwA13 GLU 30 H 0.13 0.06 0.10 -0.55 8.60 8.34 2jxwA13 GLU 30 HA 0.17 0.20 0.84 -0.75 4.29 4.74 2jxwA13 GLU 30 HB2 0.06 -0.10 -0.04 -0.04 2.09 1.98 2jxwA13 GLU 30 HB3 -0.03 0.05 -0.16 -0.04 1.99 1.81 2jxwA13 GLU 30 HG2 0.02 0.03 0.00 -0.04 2.34 2.35 2jxwA13 GLU 30 HG3 0.09 0.14 0.06 -0.04 2.34 2.59 2jxwA13 LYS 31 H 0.06 0.16 0.07 -0.55 8.42 8.15 2jxwA13 LYS 31 HA -0.84 0.10 0.55 -0.75 4.32 3.38 2jxwA13 LYS 31 HB2 -0.23 -0.02 0.05 -0.04 1.87 1.64 2jxwA13 LYS 31 HB3 -0.25 0.01 0.12 -0.04 1.79 1.63 2jxwA13 LYS 31 HG2 -0.61 0.07 -0.07 -0.04 1.46 0.80 2jxwA13 LYS 31 HG3 -1.83 -0.03 -0.06 -0.04 1.46 -0.50 2jxwA13 LYS 31 HD2 -0.27 -0.01 -0.02 -0.04 1.69 1.35 2jxwA13 LYS 31 HD3 -0.32 0.00 -0.06 -0.04 1.68 1.26 2jxwA13 LYS 31 HE2 -0.71 0.01 -0.01 -0.04 2.99 2.23 2jxwA13 LYS 31 HE3 -0.98 -0.01 -0.06 -0.04 2.99 1.90 2jxwA13 PRO 32 HA -0.19 0.07 0.29 -0.51 4.44 4.11 2jxwA13 PRO 32 HB2 -0.20 0.02 -0.11 -0.04 2.28 1.95 2jxwA13 PRO 32 HB3 -0.21 0.04 0.08 -0.04 2.02 1.89 2jxwA13 PRO 32 HG2 -1.47 0.01 -0.01 -0.04 2.03 0.52 2jxwA13 PRO 32 HG3 -0.83 0.07 0.03 -0.04 2.03 1.25 2jxwA13 PRO 32 HD2 -0.70 0.03 0.12 -0.04 3.68 3.09 2jxwA13 PRO 32 HD3 -0.87 0.36 0.36 -0.04 3.65 3.46 2jxwA13 GLU 33 H -0.06 0.14 0.10 -0.55 8.60 8.23 2jxwA13 GLU 33 HA -0.03 0.08 0.53 -0.75 4.29 4.12 2jxwA13 GLU 33 HB2 -0.00 0.04 0.04 -0.04 2.09 2.13 2jxwA13 GLU 33 HB3 -0.02 0.01 0.11 -0.04 1.99 2.05 2jxwA13 GLU 33 HG2 -0.02 -0.03 0.13 -0.04 2.34 2.38 2jxwA13 GLU 33 HG3 0.00 0.02 0.19 -0.04 2.34 2.52 2jxwA13 GLY 34 H 0.01 0.25 0.15 -0.55 8.43 8.29 2jxwA13 GLY 34 HA2 0.04 0.05 0.42 -0.51 4.01 4.01 2jxwA13 GLY 34 HA3 0.04 0.23 0.86 -0.51 4.01 4.64 2jxwA13 PHE 35 H 0.09 0.21 -0.47 -0.55 8.34 7.61 2jxwA13 PHE 35 HA -0.05 0.00 0.30 -0.75 4.62 4.12 2jxwA13 PHE 35 HB2 -0.19 0.04 -0.12 -0.04 3.15 2.83 2jxwA13 PHE 35 HB3 -0.06 0.15 0.19 -0.04 3.06 3.30 2jxwA13 PHE 35 HD2 -0.12 -0.02 0.02 -0.04 7.28 7.12 2jxwA13 PHE 35 HE2 0.07 -0.07 -0.23 -0.04 7.38 7.11 2jxwA13 PHE 35 HZ 0.13 -0.15 -0.02 -0.04 7.32 7.25 2jxwA13 GLN 36 H 0.04 0.52 0.43 -0.55 8.47 8.90 2jxwA13 GLN 36 HA -0.31 0.16 0.79 -0.75 4.36 4.25 2jxwA13 GLN 36 HB2 -0.05 0.14 0.19 -0.04 2.15 2.40 2jxwA13 GLN 36 HB3 -0.10 -0.07 -0.03 -0.04 2.02 1.78 2jxwA13 GLN 36 HG2 -0.42 0.02 0.06 -0.04 2.40 2.01 2jxwA13 GLN 36 HG3 -0.50 -0.01 0.03 -0.04 2.39 1.87 2jxwA13 GLN 36 HE21 -0.13 0.01 0.03 -0.04 6.97 6.83 2jxwA13 GLN 36 HE22 -0.03 -0.03 0.00 -0.04 7.69 7.60 2jxwA13 GLY 37 H 0.01 0.35 -0.07 -0.55 8.43 8.18 2jxwA13 GLY 37 HA2 0.01 0.04 0.26 -0.51 4.01 3.80 2jxwA13 GLY 37 HA3 -0.01 0.14 0.83 -0.51 4.01 4.46 2jxwA13 ASP 38 H -0.01 0.24 0.02 -0.55 8.40 8.10 2jxwA13 ASP 38 HA 0.00 0.16 0.63 -0.75 4.63 4.67 2jxwA13 ASP 38 HB2 -0.00 -0.01 0.10 -0.04 2.71 2.75 2jxwA13 ASP 38 HB3 -0.01 0.01 0.21 -0.04 2.70 2.88 2jxwA13 LEU 39 H 0.01 0.42 -0.70 -0.55 8.37 7.55 2jxwA13 LEU 39 HA 0.01 0.08 0.70 -0.75 4.35 4.38 2jxwA13 LEU 39 HB2 -0.02 -0.04 -0.07 -0.04 1.64 1.47 2jxwA13 LEU 39 HB3 0.00 0.01 -0.04 -0.04 1.64 1.57 2jxwA13 LEU 39 HG -0.01 0.10 -0.64 -0.04 1.64 1.04 2jxwA13 LEU 39 HD13 -0.05 0.02 -0.10 -0.04 0.93 0.76 2jxwA13 LEU 39 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 2jxwA13 LYS 40 H 0.02 0.12 0.01 -0.55 8.42 8.01 2jxwA13 LYS 40 HA 0.02 -0.03 0.35 -0.75 4.32 3.92 2jxwA13 LYS 40 HB2 0.04 -0.03 -0.09 -0.04 1.87 1.74 2jxwA13 LYS 40 HB3 0.05 0.22 0.18 -0.04 1.79 2.20 2jxwA13 LYS 40 HG2 0.04 -0.03 -0.17 -0.04 1.46 1.25 2jxwA13 LYS 40 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 2jxwA13 LYS 40 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 2jxwA13 LYS 40 HD3 0.06 0.02 0.02 -0.04 1.68 1.74 2jxwA13 LYS 40 HE2 0.04 -0.08 -0.01 -0.04 2.99 2.90 2jxwA13 LYS 40 HE3 0.06 -0.00 0.03 -0.04 2.99 3.03 2jxwA13 LYS 41 H 0.02 0.10 0.02 -0.55 8.42 8.00 2jxwA13 LYS 41 HA 0.02 0.23 0.93 -0.75 4.32 4.74 2jxwA13 LYS 41 HB2 0.01 -0.05 0.17 -0.04 1.87 1.96 2jxwA13 LYS 41 HB3 0.01 0.07 0.06 -0.04 1.79 1.88 2jxwA13 LYS 41 HG2 0.02 0.14 -0.07 -0.04 1.46 1.50 2jxwA13 LYS 41 HG3 0.01 -0.15 -0.25 -0.04 1.46 1.03 2jxwA13 LYS 41 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2jxwA13 LYS 41 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 2jxwA13 LYS 41 HE2 0.01 0.06 -0.02 -0.04 2.99 2.99 2jxwA13 LYS 41 HE3 0.01 -0.06 -0.10 -0.04 2.99 2.80 2jxwA13 THR 42 H 0.02 0.22 0.07 -0.55 8.28 8.05 2jxwA13 THR 42 HA 0.01 0.10 0.60 -0.75 4.39 4.35 2jxwA13 THR 42 HB 0.02 0.03 0.11 -0.04 4.32 4.44 2jxwA13 THR 42 HG23 0.02 0.01 0.01 -0.04 1.22 1.22 2jxwA13 ALA 43 H 0.01 0.22 0.23 -0.55 8.40 8.31 2jxwA13 ALA 43 HA 0.01 0.19 0.64 -0.75 4.34 4.42 2jxwA13 ALA 43 HB3 0.00 0.03 -0.02 -0.04 1.41 1.38 2jxwA13 VAL 44 H 0.00 0.21 0.09 -0.55 8.24 7.99 2jxwA13 VAL 44 HA 0.01 0.20 0.75 -0.75 4.13 4.33 2jxwA13 VAL 44 HB -0.00 0.02 0.09 -0.04 2.12 2.19 2jxwA13 VAL 44 HG13 0.00 0.00 0.08 -0.04 0.97 1.01 2jxwA13 VAL 44 HG23 -0.00 0.01 0.11 -0.04 0.95 1.02 2jxwA13 LYS 45 H 0.01 0.23 -0.61 -0.55 8.42 7.49 2jxwA13 LYS 45 HA 0.01 0.22 0.82 -0.75 4.32 4.63 2jxwA13 LYS 45 HB2 0.00 -0.03 -0.13 -0.04 1.87 1.68 2jxwA13 LYS 45 HB3 0.00 0.01 0.03 -0.04 1.79 1.79 2jxwA13 LYS 45 HG2 0.01 0.00 0.15 -0.04 1.46 1.59 2jxwA13 LYS 45 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 2jxwA13 LYS 45 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 2jxwA13 LYS 45 HD3 -0.00 -0.01 0.08 -0.04 1.68 1.70 2jxwA13 LYS 45 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2jxwA13 LYS 45 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2jxwA13 THR 46 H 0.03 0.23 -0.07 -0.55 8.28 7.92 2jxwA13 THR 46 HA 0.11 0.08 0.58 -0.75 4.39 4.40 2jxwA13 THR 46 HB 0.12 -0.03 0.04 -0.04 4.32 4.40 2jxwA13 THR 46 HG23 -0.01 0.02 0.06 -0.04 1.22 1.25 2jxwA13 VAL 47 H 0.26 0.19 0.08 -0.55 8.24 8.22 2jxwA13 VAL 47 HA -0.03 0.22 0.77 -0.75 4.13 4.34 2jxwA13 VAL 47 HB -0.18 -0.00 0.20 -0.04 2.12 2.09 2jxwA13 VAL 47 HG13 -0.22 -0.04 0.18 -0.04 0.97 0.85 2jxwA13 VAL 47 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.90 2jxwA13 TRP 48 H 0.22 0.24 -0.51 -0.55 7.97 7.37 2jxwA13 TRP 48 HA -0.03 0.37 1.04 -0.75 4.62 5.25 2jxwA13 TRP 48 HB2 -0.10 -0.04 -0.02 -0.04 3.23 3.03 2jxwA13 TRP 48 HB3 -0.03 0.03 -0.02 -0.04 3.23 3.17 2jxwA13 TRP 48 HD1 -0.06 -0.23 -0.20 -0.04 7.22 6.69 2jxwA13 TRP 48 HE1 -0.05 -0.00 -0.05 -0.04 10.20 10.06 2jxwA13 TRP 48 HE3 0.02 -0.02 -0.46 -0.04 7.59 7.09 2jxwA13 TRP 48 HZ2 -0.04 -0.00 -0.03 -0.04 7.44 7.33 2jxwA13 TRP 48 HZ3 -0.02 0.10 -0.14 -0.04 7.13 7.02 2jxwA13 TRP 48 HH2 -0.03 0.02 -0.05 -0.04 7.19 7.09 2jxwA13 VAL 49 H 0.19 0.41 0.31 -0.55 8.24 8.59 2jxwA13 VAL 49 HA 0.08 0.17 0.90 -0.75 4.13 4.53 2jxwA13 VAL 49 HB 0.07 0.01 -0.00 -0.04 2.12 2.15 2jxwA13 VAL 49 HG13 0.14 -0.03 -0.00 -0.04 0.97 1.03 2jxwA13 VAL 49 HG23 0.03 0.00 -0.04 -0.04 0.95 0.89 2jxwA13 GLU 50 H 0.05 0.15 0.17 -0.55 8.60 8.42 2jxwA13 GLU 50 HA 0.18 0.22 0.86 -0.75 4.29 4.79 2jxwA13 GLU 50 HB2 0.10 -0.01 0.01 -0.04 2.09 2.15 2jxwA13 GLU 50 HB3 0.04 -0.03 0.14 -0.04 1.99 2.10 2jxwA13 GLU 50 HG2 0.03 0.01 -0.27 -0.04 2.34 2.07 2jxwA13 GLU 50 HG3 0.25 0.03 -0.05 -0.04 2.34 2.53 2jxwA13 GLY 51 H -0.51 0.79 0.40 -0.55 8.43 8.56 2jxwA13 GLY 51 HA2 -0.23 0.15 0.95 -0.51 4.01 4.37 2jxwA13 GLY 51 HA3 -1.25 0.03 0.30 -0.51 4.01 2.59 2jxwA13 LEU 52 H 0.06 0.16 0.18 -0.55 8.37 8.23 2jxwA13 LEU 52 HA 0.10 0.16 0.89 -0.75 4.35 4.74 2jxwA13 LEU 52 HB2 0.05 0.01 0.00 -0.04 1.64 1.65 2jxwA13 LEU 52 HB3 0.09 -0.00 0.03 -0.04 1.64 1.71 2jxwA13 LEU 52 HG 0.07 0.02 -0.06 -0.04 1.64 1.63 2jxwA13 LEU 52 HD13 0.04 0.01 -0.06 -0.04 0.93 0.88 2jxwA13 LEU 52 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.83 2jxwA13 SER 53 H 0.20 0.17 0.16 -0.55 8.46 8.44 2jxwA13 SER 53 HA 0.19 0.13 0.89 -0.75 4.49 4.95 2jxwA13 SER 53 HB2 0.38 -0.00 -0.09 -0.04 3.95 4.20 2jxwA13 SER 53 HB3 0.51 0.15 0.15 -0.04 3.93 4.69 2jxwA13 GLU 54 H 0.14 0.14 0.14 -0.55 8.60 8.47 2jxwA13 GLU 54 HA 0.03 0.01 0.38 -0.75 4.29 3.95 2jxwA13 GLU 54 HB2 0.09 0.02 0.16 -0.04 2.09 2.31 2jxwA13 GLU 54 HB3 0.09 0.07 -0.05 -0.04 1.99 2.05 2jxwA13 GLU 54 HG2 0.03 -0.01 0.10 -0.04 2.34 2.41 2jxwA13 GLU 54 HG3 0.04 0.04 0.05 -0.04 2.34 2.43 2jxwA13 ASP 55 H -0.06 0.12 0.17 -0.55 8.40 8.08 2jxwA13 ASP 55 HA -0.17 0.01 0.33 -0.75 4.63 4.05 2jxwA13 ASP 55 HB2 0.03 0.16 -0.37 -0.04 2.71 2.48 2jxwA13 ASP 55 HB3 -0.54 0.04 0.15 -0.04 2.70 2.31 2jxwA13 GLY 56 H -0.19 0.06 -0.37 -0.55 8.43 7.38 2jxwA13 GLY 56 HA2 -0.11 -0.04 0.30 -0.51 4.01 3.64 2jxwA13 GLY 56 HA3 -0.23 0.06 0.49 -0.51 4.01 3.82 2jxwA13 PHE 57 H 0.04 0.40 0.04 -0.55 8.34 8.27 2jxwA13 PHE 57 HA 0.13 0.17 0.90 -0.75 4.62 5.07 2jxwA13 PHE 57 HB2 0.25 -0.06 0.03 -0.04 3.15 3.32 2jxwA13 PHE 57 HB3 0.33 0.01 -0.06 -0.04 3.06 3.30 2jxwA13 PHE 57 HD2 0.06 0.02 -0.04 -0.04 7.28 7.28 2jxwA13 PHE 57 HE2 -0.01 -0.07 -0.05 -0.04 7.38 7.21 2jxwA13 PHE 57 HZ -0.02 -0.06 -0.03 -0.04 7.32 7.17 2jxwA13 THR 58 H 0.19 0.18 0.06 -0.55 8.28 8.16 2jxwA13 THR 58 HA 0.03 0.25 0.72 -0.75 4.39 4.63 2jxwA13 THR 58 HB 0.00 -0.02 0.12 -0.04 4.32 4.38 2jxwA13 THR 58 HG23 -0.01 0.00 -0.12 -0.04 1.22 1.06 2jxwA13 TYR 59 H -0.22 0.49 0.31 -0.55 8.29 8.31 2jxwA13 TYR 59 HA -0.77 0.20 0.99 -0.75 4.56 4.23 2jxwA13 TYR 59 HB2 -1.42 0.06 0.06 -0.04 3.06 1.73 2jxwA13 TYR 59 HB3 -1.07 0.02 -0.09 -0.04 2.98 1.80 2jxwA13 TYR 59 HD2 -0.18 0.08 -0.30 -0.04 7.15 6.71 2jxwA13 TYR 59 HE2 -0.05 0.10 -0.17 -0.04 6.85 6.69 2jxwA13 TYR 60 H -0.38 0.61 0.31 -0.55 8.29 8.27 2jxwA13 TYR 60 HA -0.05 0.46 1.15 -0.75 4.56 5.37 2jxwA13 TYR 60 HB2 0.03 -0.05 -0.02 -0.04 3.06 2.98 2jxwA13 TYR 60 HB3 0.16 0.00 -0.02 -0.04 2.98 3.08 2jxwA13 TYR 60 HD2 -0.10 0.07 -0.28 -0.04 7.15 6.80 2jxwA13 TYR 60 HE2 -0.04 -0.07 -0.26 -0.04 6.85 6.45 2jxwA13 TYR 61 H 0.34 0.38 0.33 -0.55 8.29 8.79 2jxwA13 TYR 61 HA 0.17 0.23 1.04 -0.75 4.56 5.25 2jxwA13 TYR 61 HB2 0.12 0.02 -0.12 -0.04 3.06 3.04 2jxwA13 TYR 61 HB3 0.05 -0.03 0.02 -0.04 2.98 2.98 2jxwA13 TYR 61 HD2 -0.01 -0.06 -0.32 -0.04 7.15 6.72 2jxwA13 TYR 61 HE2 -0.04 0.02 -0.31 -0.04 6.85 6.48 2jxwA13 ASN 62 H -1.11 0.37 0.22 -0.55 8.53 7.47 2jxwA13 ASN 62 HA -1.14 0.37 1.15 -0.75 4.76 4.38 2jxwA13 ASN 62 HB2 -3.09 0.11 0.06 -0.04 2.88 -0.08 2jxwA13 ASN 62 HB3 -0.97 -0.16 0.23 -0.04 2.79 1.84 2jxwA13 ASN 62 HD21 -2.35 0.26 0.16 -0.04 7.03 5.05 2jxwA13 ASN 62 HD22 -0.70 -0.06 0.14 -0.04 7.74 7.09 2jxwA13 THR 63 H -0.52 0.35 0.25 -0.55 8.28 7.80 2jxwA13 THR 63 HA -0.19 0.18 0.61 -0.75 4.39 4.24 2jxwA13 THR 63 HB -0.07 0.06 0.04 -0.04 4.32 4.31 2jxwA13 THR 63 HG23 -0.06 0.02 -0.06 -0.04 1.22 1.07 2jxwA13 GLU 64 H -0.36 0.02 0.07 -0.55 8.60 7.78 2jxwA13 GLU 64 HA -0.13 0.13 0.41 -0.75 4.29 3.94 2jxwA13 GLU 64 HB2 -0.20 -0.10 0.13 -0.04 2.09 1.88 2jxwA13 GLU 64 HB3 -0.11 0.07 0.05 -0.04 1.99 1.96 2jxwA13 GLU 64 HG2 -0.15 0.04 0.08 -0.04 2.34 2.27 2jxwA13 GLU 64 HG3 -0.30 -0.05 0.18 -0.04 2.34 2.13 2jxwA13 THR 65 H -0.29 -0.05 -0.07 -0.55 8.28 7.33 2jxwA13 THR 65 HA -0.09 0.18 0.59 -0.75 4.39 4.33 2jxwA13 THR 65 HB -0.06 0.07 -0.04 -0.04 4.32 4.24 2jxwA13 THR 65 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.10 2jxwA13 GLY 66 H -0.39 -0.12 -0.16 -0.55 8.43 7.21 2jxwA13 GLY 66 HA2 -0.34 0.24 0.35 -0.51 4.01 3.74 2jxwA13 GLY 66 HA3 -0.02 0.18 0.72 -0.51 4.01 4.38 2jxwA13 GLU 67 H -0.45 0.03 0.20 -0.55 8.60 7.84 2jxwA13 GLU 67 HA 0.14 0.19 0.90 -0.75 4.29 4.76 2jxwA13 GLU 67 HB2 0.01 0.02 -0.21 -0.04 2.09 1.87 2jxwA13 GLU 67 HB3 0.04 -0.05 -0.01 -0.04 1.99 1.94 2jxwA13 GLU 67 HG2 0.13 0.19 -0.00 -0.04 2.34 2.61 2jxwA13 GLU 67 HG3 0.10 0.01 0.11 -0.04 2.34 2.51 2jxwA13 SER 68 H 0.21 0.15 0.17 -0.55 8.46 8.44 2jxwA13 SER 68 HA 0.32 0.10 0.77 -0.75 4.49 4.92 2jxwA13 SER 68 HB2 -0.03 0.05 0.06 -0.04 3.95 3.99 2jxwA13 SER 68 HB3 0.16 -0.02 0.09 -0.04 3.93 4.12 2jxwA13 ARG 69 H 0.06 0.85 0.50 -0.55 8.46 9.31 2jxwA13 ARG 69 HA 0.13 0.15 0.89 -0.75 4.34 4.75 2jxwA13 ARG 69 HB2 0.39 0.02 -0.12 -0.04 1.90 2.15 2jxwA13 ARG 69 HB3 0.13 -0.01 0.04 -0.04 1.80 1.92 2jxwA13 ARG 69 HG2 -0.12 0.11 0.05 -0.04 1.67 1.67 2jxwA13 ARG 69 HG3 0.09 -0.27 0.17 -0.04 1.67 1.62 2jxwA13 ARG 69 HD2 0.17 0.11 0.11 -0.04 3.22 3.57 2jxwA13 ARG 69 HD3 0.16 -0.01 -0.03 -0.04 3.22 3.30 2jxwA13 TRP 70 H 0.24 0.17 0.14 -0.55 7.97 7.98 2jxwA13 TRP 70 HA -0.05 0.22 0.94 -0.75 4.62 4.98 2jxwA13 TRP 70 HB2 -0.01 -0.01 0.07 -0.04 3.23 3.25 2jxwA13 TRP 70 HB3 -0.04 0.04 0.18 -0.04 3.23 3.38 2jxwA13 TRP 70 HD1 0.03 0.01 -0.15 -0.04 7.22 7.06 2jxwA13 TRP 70 HE1 0.00 0.00 -0.13 -0.04 10.20 10.03 2jxwA13 TRP 70 HE3 -0.01 0.06 -0.10 -0.04 7.59 7.49 2jxwA13 TRP 70 HZ2 -0.10 -0.02 -0.07 -0.04 7.44 7.22 2jxwA13 TRP 70 HZ3 0.10 0.05 -0.19 -0.04 7.13 7.05 2jxwA13 TRP 70 HH2 -0.09 -0.02 -0.07 -0.04 7.19 6.97 2jxwA13 GLU 71 H 0.13 0.14 -0.04 -0.55 8.60 8.29 2jxwA13 GLU 71 HA 0.15 0.15 0.74 -0.75 4.29 4.58 2jxwA13 GLU 71 HB2 0.07 -0.08 -0.02 -0.04 2.09 2.02 2jxwA13 GLU 71 HB3 0.04 0.07 -0.10 -0.04 1.99 1.96 2jxwA13 GLU 71 HG2 0.06 -0.00 -0.02 -0.04 2.34 2.34 2jxwA13 GLU 71 HG3 0.10 0.16 0.10 -0.04 2.34 2.66 2jxwA13 LYS 72 H 0.15 0.15 0.06 -0.55 8.42 8.23 2jxwA13 LYS 72 HA -0.22 0.09 0.35 -0.75 4.32 3.79 2jxwA13 LYS 72 HB2 0.02 -0.02 0.13 -0.04 1.87 1.96 2jxwA13 LYS 72 HB3 -0.11 0.04 -0.09 -0.04 1.79 1.59 2jxwA13 LYS 72 HG2 -0.28 0.03 -0.03 -0.04 1.46 1.13 2jxwA13 LYS 72 HG3 0.24 -0.01 -0.02 -0.04 1.46 1.62 2jxwA13 LYS 72 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 2jxwA13 LYS 72 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 2jxwA13 LYS 72 HE2 0.11 0.02 0.00 -0.04 2.99 3.08 2jxwA13 LYS 72 HE3 0.10 -0.03 0.04 -0.04 2.99 3.06 2jxwA13 PRO 73 HA -0.25 0.03 0.34 -0.51 4.44 4.05 2jxwA13 PRO 73 HB2 -0.50 -0.03 0.14 -0.04 2.28 1.84 2jxwA13 PRO 73 HB3 -0.53 0.03 0.04 -0.04 2.02 1.51 2jxwA13 PRO 73 HG2 -1.65 -0.03 0.04 -0.04 2.03 0.35 2jxwA13 PRO 73 HG3 -1.15 0.07 0.08 -0.04 2.03 0.98 2jxwA13 PRO 73 HD2 -0.61 0.04 0.14 -0.04 3.68 3.20 2jxwA13 PRO 73 HD3 -0.43 0.25 0.26 -0.04 3.65 3.70 2jxwA13 ASP 74 H -0.11 0.17 0.25 -0.55 8.40 8.17 2jxwA13 ASP 74 HA -0.09 0.06 0.69 -0.75 4.63 4.54 2jxwA13 ASP 74 HB2 -0.04 0.00 -0.00 -0.04 2.71 2.63 2jxwA13 ASP 74 HB3 -0.05 0.04 0.06 -0.04 2.70 2.71 2jxwA13 ASP 75 H -0.05 0.13 0.08 -0.55 8.40 8.00 2jxwA13 ASP 75 HA -0.03 0.19 0.50 -0.75 4.63 4.54 2jxwA13 ASP 75 HB2 -0.04 0.03 -0.39 -0.04 2.71 2.27 2jxwA13 ASP 75 HB3 -0.03 0.01 0.00 -0.04 2.70 2.65