============================================================================= 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 1.040 105.275 -2.318 -0.171 -99.200 -91.000 TRP6 7 1.020 104.729 -2.471 2.118 -99.200 -91.000 TYR 16 0.840 115.806 3.715 14.405 -99.200 -91.000 HIS 17 0.900 116.065 5.261 5.777 -99.200 -91.000 TYR 18 0.840 107.548 5.673 8.102 -99.200 -91.000 TYR 19 0.840 111.140 0.475 3.676 -99.200 -91.000 TYR 20 0.840 100.364 3.029 4.743 -99.200 -91.000 TRP 29 1.040 108.651 -0.481 11.444 -99.200 -91.000 TRP6 29 1.020 109.958 1.471 11.651 -99.200 -91.000 PHE 35 1.000 110.764 0.705 -0.727 -99.200 -91.000 TRP 48 1.040 131.094 -1.483 -2.618 -99.200 -91.000 TRP6 48 1.020 131.831 -2.251 -0.512 -99.200 -91.000 PHE 57 1.000 128.997 10.178 11.749 -99.200 -91.000 TYR 59 0.840 124.951 1.478 6.821 -99.200 -91.000 TYR 60 0.840 129.201 4.592 0.991 -99.200 -91.000 TYR 61 0.840 126.711 -5.850 3.823 -99.200 -91.000 TRP 70 1.040 131.890 2.082 9.570 -99.200 -91.000 TRP6 70 1.020 130.004 3.244 10.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxwA1 ASP 1 HA 0.00 -0.01 0.19 -0.75 4.63 4.06 2jxwA1 ASP 1 HB2 0.01 -0.05 0.07 -0.04 2.71 2.69 2jxwA1 ASP 1 HB3 0.01 0.04 -0.04 -0.04 2.70 2.67 2jxwA1 PRO 2 HA 0.01 -0.08 0.39 -0.51 4.44 4.25 2jxwA1 PRO 2 HB2 0.01 0.03 0.08 -0.04 2.28 2.35 2jxwA1 PRO 2 HB3 0.01 -0.01 0.07 -0.04 2.02 2.04 2jxwA1 PRO 2 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 2jxwA1 PRO 2 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2jxwA1 PRO 2 HD2 0.00 0.07 0.16 -0.04 3.68 3.87 2jxwA1 PRO 2 HD3 0.00 0.18 0.15 -0.04 3.65 3.94 2jxwA1 SER 3 H 0.02 -0.02 0.18 -0.55 8.46 8.08 2jxwA1 SER 3 HA 0.03 0.05 0.50 -0.75 4.49 4.31 2jxwA1 SER 3 HB2 0.02 0.18 -0.26 -0.04 3.95 3.84 2jxwA1 SER 3 HB3 0.03 -0.07 0.00 -0.04 3.93 3.84 2jxwA1 LYS 4 H 0.03 0.12 0.15 -0.55 8.42 8.16 2jxwA1 LYS 4 HA 0.02 -0.04 0.41 -0.75 4.32 3.96 2jxwA1 LYS 4 HB2 0.06 0.24 0.25 -0.04 1.87 2.37 2jxwA1 LYS 4 HB3 -0.00 -0.15 0.12 -0.04 1.79 1.72 2jxwA1 LYS 4 HG2 0.02 -0.04 -0.61 -0.04 1.46 0.79 2jxwA1 LYS 4 HG3 0.00 0.02 -0.09 -0.04 1.46 1.35 2jxwA1 LYS 4 HD2 0.00 -0.01 0.06 -0.04 1.69 1.70 2jxwA1 LYS 4 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.64 2jxwA1 LYS 4 HE2 -0.02 0.05 0.00 -0.04 2.99 2.98 2jxwA1 LYS 4 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 2jxwA1 GLY 5 H 0.03 0.00 0.13 -0.55 8.43 8.05 2jxwA1 GLY 5 HA2 0.34 0.11 0.33 -0.51 4.01 4.28 2jxwA1 GLY 5 HA3 0.15 0.18 0.41 -0.51 4.01 4.24 2jxwA1 ARG 6 H -0.07 0.06 0.12 -0.55 8.46 8.01 2jxwA1 ARG 6 HA 0.02 0.26 0.83 -0.75 4.34 4.70 2jxwA1 ARG 6 HB2 -0.18 -0.15 0.30 -0.04 1.90 1.83 2jxwA1 ARG 6 HB3 -0.08 0.05 0.18 -0.04 1.80 1.90 2jxwA1 ARG 6 HG2 -0.03 -0.14 0.01 -0.04 1.67 1.47 2jxwA1 ARG 6 HG3 -0.06 0.03 0.07 -0.04 1.67 1.67 2jxwA1 ARG 6 HD2 -0.02 0.03 0.01 -0.04 3.22 3.20 2jxwA1 ARG 6 HD3 -0.01 0.04 0.04 -0.04 3.22 3.25 2jxwA1 TRP 7 H 0.31 0.45 0.01 -0.55 7.97 8.18 2jxwA1 TRP 7 HA 0.07 0.34 1.04 -0.75 4.62 5.31 2jxwA1 TRP 7 HB2 0.33 0.06 0.01 -0.04 3.23 3.59 2jxwA1 TRP 7 HB3 0.01 0.01 -0.08 -0.04 3.23 3.12 2jxwA1 TRP 7 HD1 0.04 0.03 -0.27 -0.04 7.22 6.98 2jxwA1 TRP 7 HE1 -0.03 0.05 -0.15 -0.04 10.20 10.03 2jxwA1 TRP 7 HE3 -0.03 -0.03 -0.30 -0.04 7.59 7.19 2jxwA1 TRP 7 HZ2 -0.05 0.02 -0.09 -0.04 7.44 7.28 2jxwA1 TRP 7 HZ3 -0.05 0.06 -0.30 -0.04 7.13 6.80 2jxwA1 TRP 7 HH2 -0.06 0.02 -0.12 -0.04 7.19 6.99 2jxwA1 VAL 8 H 0.34 0.40 0.35 -0.55 8.24 8.78 2jxwA1 VAL 8 HA 0.26 0.17 1.00 -0.75 4.13 4.81 2jxwA1 VAL 8 HB 0.13 -0.00 -0.02 -0.04 2.12 2.18 2jxwA1 VAL 8 HG13 0.17 -0.04 0.05 -0.04 0.97 1.10 2jxwA1 VAL 8 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.95 2jxwA1 GLU 9 H 0.23 0.14 0.20 -0.55 8.60 8.63 2jxwA1 GLU 9 HA 0.29 0.25 0.87 -0.75 4.29 4.94 2jxwA1 GLU 9 HB2 0.65 -0.03 0.06 -0.04 2.09 2.72 2jxwA1 GLU 9 HB3 0.18 -0.02 0.14 -0.04 1.99 2.25 2jxwA1 GLU 9 HG2 0.05 0.09 -0.03 -0.04 2.34 2.40 2jxwA1 GLU 9 HG3 0.57 -0.01 -0.03 -0.04 2.34 2.83 2jxwA1 GLY 10 H -0.53 0.69 0.39 -0.55 8.43 8.44 2jxwA1 GLY 10 HA2 -0.22 0.12 0.93 -0.51 4.01 4.33 2jxwA1 GLY 10 HA3 -0.88 0.02 0.28 -0.51 4.01 2.92 2jxwA1 ILE 11 H -0.03 0.12 0.18 -0.55 8.25 7.98 2jxwA1 ILE 11 HA -0.05 0.28 0.88 -0.75 4.18 4.54 2jxwA1 ILE 11 HB 0.02 -0.04 0.07 -0.04 1.89 1.90 2jxwA1 ILE 11 HG12 -0.09 -0.06 0.03 -0.04 1.49 1.32 2jxwA1 ILE 11 HG13 -0.05 0.02 -0.01 -0.04 1.21 1.13 2jxwA1 ILE 11 HG23 0.03 0.01 -0.02 -0.04 0.93 0.91 2jxwA1 ILE 11 HD13 -0.34 0.03 -0.11 -0.04 0.88 0.42 2jxwA1 THR 12 H 0.20 0.52 0.36 -0.55 8.28 8.80 2jxwA1 THR 12 HA 0.14 0.17 0.91 -0.75 4.39 4.87 2jxwA1 THR 12 HB 0.41 0.05 0.02 -0.04 4.32 4.77 2jxwA1 THR 12 HG23 0.04 0.01 -0.05 -0.04 1.22 1.17 2jxwA1 SER 13 H 0.13 0.12 0.14 -0.55 8.46 8.29 2jxwA1 SER 13 HA 0.05 0.06 0.34 -0.75 4.49 4.18 2jxwA1 SER 13 HB2 0.08 0.01 0.16 -0.04 3.95 4.15 2jxwA1 SER 13 HB3 0.10 0.03 -0.03 -0.04 3.93 3.99 2jxwA1 GLU 14 H -0.00 0.13 0.11 -0.55 8.60 8.29 2jxwA1 GLU 14 HA -0.06 0.00 0.39 -0.75 4.29 3.87 2jxwA1 GLU 14 HB2 0.01 0.00 -0.42 -0.04 2.09 1.64 2jxwA1 GLU 14 HB3 -0.67 0.05 0.11 -0.04 1.99 1.43 2jxwA1 GLU 14 HG2 0.05 0.00 -0.04 -0.04 2.34 2.32 2jxwA1 GLU 14 HG3 -0.08 0.00 0.00 -0.04 2.34 2.23 2jxwA1 GLY 15 H -0.34 0.45 -0.35 -0.55 8.43 7.65 2jxwA1 GLY 15 HA2 -0.02 0.02 0.23 -0.51 4.01 3.74 2jxwA1 GLY 15 HA3 -0.12 0.19 0.76 -0.51 4.01 4.33 2jxwA1 TYR 16 H 0.09 0.28 0.20 -0.55 8.29 8.31 2jxwA1 TYR 16 HA 0.26 0.23 0.96 -0.75 4.56 5.26 2jxwA1 TYR 16 HB2 0.40 -0.05 -0.00 -0.04 3.06 3.37 2jxwA1 TYR 16 HB3 0.37 0.02 0.07 -0.04 2.98 3.40 2jxwA1 TYR 16 HD2 0.10 0.04 -0.02 -0.04 7.15 7.24 2jxwA1 TYR 16 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.75 2jxwA1 HIS 17 H 0.48 0.19 0.18 -0.55 8.41 8.71 2jxwA1 HIS 17 HA 0.04 0.31 1.12 -0.75 4.63 5.34 2jxwA1 HIS 17 HB2 0.06 -0.02 0.18 -0.04 3.26 3.45 2jxwA1 HIS 17 HB3 -0.10 0.02 0.02 -0.04 3.20 3.09 2jxwA1 HIS 17 HD2 0.16 -0.02 -0.03 -0.04 6.97 7.04 2jxwA1 HIS 17 HE1 0.07 0.01 -0.12 -0.04 7.75 7.67 2jxwA1 TYR 18 H -0.23 0.66 0.33 -0.55 8.29 8.50 2jxwA1 TYR 18 HA -0.94 0.20 1.06 -0.75 4.56 4.14 2jxwA1 TYR 18 HB2 -1.63 0.12 0.12 -0.04 3.06 1.63 2jxwA1 TYR 18 HB3 -1.65 -0.08 -0.06 -0.04 2.98 1.15 2jxwA1 TYR 18 HD2 -0.27 0.06 -0.28 -0.04 7.15 6.62 2jxwA1 TYR 18 HE2 -0.09 0.09 -0.26 -0.04 6.85 6.55 2jxwA1 TYR 19 H -0.43 0.56 0.29 -0.55 8.29 8.16 2jxwA1 TYR 19 HA -0.13 0.46 1.12 -0.75 4.56 5.25 2jxwA1 TYR 19 HB2 -0.26 -0.05 -0.16 -0.04 3.06 2.55 2jxwA1 TYR 19 HB3 -0.09 -0.05 -0.03 -0.04 2.98 2.77 2jxwA1 TYR 19 HD2 -0.28 0.03 -0.35 -0.04 7.15 6.51 2jxwA1 TYR 19 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.70 2jxwA1 TYR 20 H 0.41 0.35 0.34 -0.55 8.29 8.85 2jxwA1 TYR 20 HA 0.21 0.16 1.07 -0.75 4.56 5.24 2jxwA1 TYR 20 HB2 0.13 0.04 -0.11 -0.04 3.06 3.07 2jxwA1 TYR 20 HB3 0.06 -0.01 0.02 -0.04 2.98 3.01 2jxwA1 TYR 20 HD2 -0.01 -0.06 -0.32 -0.04 7.15 6.72 2jxwA1 TYR 20 HE2 -0.04 -0.02 -0.29 -0.04 6.85 6.46 2jxwA1 ASP 21 H -1.07 0.59 0.29 -0.55 8.40 7.66 2jxwA1 ASP 21 HA -1.08 0.38 1.10 -0.75 4.63 4.27 2jxwA1 ASP 21 HB2 -2.47 0.09 0.04 -0.04 2.71 0.34 2jxwA1 ASP 21 HB3 -0.85 -0.14 0.21 -0.04 2.70 1.87 2jxwA1 LEU 22 H -0.38 0.41 0.27 -0.55 8.37 8.13 2jxwA1 LEU 22 HA -0.02 0.15 0.58 -0.75 4.35 4.30 2jxwA1 LEU 22 HB2 -0.00 0.05 0.03 -0.04 1.64 1.69 2jxwA1 LEU 22 HB3 0.10 0.02 0.05 -0.04 1.64 1.77 2jxwA1 LEU 22 HG -0.15 -0.12 0.17 -0.04 1.64 1.50 2jxwA1 LEU 22 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.85 2jxwA1 LEU 22 HD23 -0.02 0.03 0.00 -0.04 0.89 0.86 2jxwA1 ILE 23 H -0.31 0.03 0.01 -0.55 8.25 7.43 2jxwA1 ILE 23 HA -0.10 0.13 0.42 -0.75 4.18 3.87 2jxwA1 ILE 23 HB -0.20 -0.10 0.12 -0.04 1.89 1.67 2jxwA1 ILE 23 HG12 -0.09 0.07 0.08 -0.04 1.49 1.50 2jxwA1 ILE 23 HG13 -0.17 -0.05 0.16 -0.04 1.21 1.10 2jxwA1 ILE 23 HG23 -0.07 0.02 -0.04 -0.04 0.93 0.80 2jxwA1 ILE 23 HD13 -0.19 0.01 0.12 -0.04 0.88 0.78 2jxwA1 SER 24 H -0.26 -0.04 -0.11 -0.55 8.46 7.50 2jxwA1 SER 24 HA -0.08 0.19 0.60 -0.75 4.49 4.44 2jxwA1 SER 24 HB2 -0.14 -0.02 -0.09 -0.04 3.95 3.66 2jxwA1 SER 24 HB3 -0.06 0.06 0.01 -0.04 3.93 3.89 2jxwA1 GLY 25 H -0.33 -0.02 -0.21 -0.55 8.43 7.32 2jxwA1 GLY 25 HA2 -0.14 0.09 0.35 -0.51 4.01 3.80 2jxwA1 GLY 25 HA3 -0.02 0.15 0.65 -0.51 4.01 4.28 2jxwA1 ALA 26 H -0.56 0.21 0.23 -0.55 8.40 7.74 2jxwA1 ALA 26 HA 0.05 0.17 0.80 -0.75 4.34 4.60 2jxwA1 ALA 26 HB3 -0.01 0.03 -0.09 -0.04 1.41 1.30 2jxwA1 SER 27 H 0.15 0.17 0.16 -0.55 8.46 8.39 2jxwA1 SER 27 HA 0.30 0.07 0.85 -0.75 4.49 4.96 2jxwA1 SER 27 HB2 0.13 -0.01 0.10 -0.04 3.95 4.12 2jxwA1 SER 27 HB3 0.10 0.07 0.07 -0.04 3.93 4.13 2jxwA1 GLN 28 H 0.24 0.80 0.51 -0.55 8.47 9.47 2jxwA1 GLN 28 HA 0.18 0.14 0.91 -0.75 4.36 4.84 2jxwA1 GLN 28 HB2 0.53 -0.03 -0.12 -0.04 2.15 2.50 2jxwA1 GLN 28 HB3 0.01 0.04 -0.12 -0.04 2.02 1.91 2jxwA1 GLN 28 HG2 -0.07 0.06 -0.03 -0.04 2.40 2.32 2jxwA1 GLN 28 HG3 0.06 -0.25 0.14 -0.04 2.39 2.30 2jxwA1 GLN 28 HE21 0.27 -0.01 -0.07 -0.04 6.97 7.12 2jxwA1 GLN 28 HE22 0.16 0.00 -0.06 -0.04 7.69 7.75 2jxwA1 TRP 29 H 0.22 0.03 0.19 -0.55 7.97 7.85 2jxwA1 TRP 29 HA -0.04 0.15 1.03 -0.75 4.62 5.00 2jxwA1 TRP 29 HB2 -0.01 -0.05 0.11 -0.04 3.23 3.24 2jxwA1 TRP 29 HB3 -0.03 0.04 0.02 -0.04 3.23 3.22 2jxwA1 TRP 29 HD1 0.03 -0.00 -0.17 -0.04 7.22 7.03 2jxwA1 TRP 29 HE1 -0.01 -0.00 -0.10 -0.04 10.20 10.05 2jxwA1 TRP 29 HE3 -0.03 0.11 0.01 -0.04 7.59 7.63 2jxwA1 TRP 29 HZ2 -0.08 -0.01 -0.06 -0.04 7.44 7.25 2jxwA1 TRP 29 HZ3 0.12 -0.09 -0.27 -0.04 7.13 6.85 2jxwA1 TRP 29 HH2 0.04 -0.04 -0.10 -0.04 7.19 7.05 2jxwA1 GLU 30 H 0.18 -0.04 0.17 -0.55 8.60 8.36 2jxwA1 GLU 30 HA 0.10 0.07 0.52 -0.75 4.29 4.23 2jxwA1 GLU 30 HB2 0.03 -0.07 0.15 -0.04 2.09 2.15 2jxwA1 GLU 30 HB3 -0.02 0.11 -0.09 -0.04 1.99 1.95 2jxwA1 GLU 30 HG2 0.06 -0.02 0.02 -0.04 2.34 2.36 2jxwA1 GLU 30 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 2jxwA1 LYS 31 H 0.06 0.10 0.18 -0.55 8.42 8.21 2jxwA1 LYS 31 HA -0.56 0.07 0.39 -0.75 4.32 3.46 2jxwA1 LYS 31 HB2 0.03 0.00 0.14 -0.04 1.87 2.00 2jxwA1 LYS 31 HB3 -0.09 -0.00 0.10 -0.04 1.79 1.76 2jxwA1 LYS 31 HG2 -0.35 0.10 -0.06 -0.04 1.46 1.10 2jxwA1 LYS 31 HG3 -1.02 -0.04 -0.02 -0.04 1.46 0.34 2jxwA1 LYS 31 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2jxwA1 LYS 31 HD3 0.12 -0.03 -0.10 -0.04 1.68 1.63 2jxwA1 LYS 31 HE2 0.24 -0.04 -0.04 -0.04 2.99 3.11 2jxwA1 LYS 31 HE3 0.18 0.01 -0.00 -0.04 2.99 3.13 2jxwA1 PRO 32 HA -0.21 0.09 0.34 -0.51 4.44 4.16 2jxwA1 PRO 32 HB2 -0.25 0.05 -0.09 -0.04 2.28 1.95 2jxwA1 PRO 32 HB3 -0.43 0.03 0.02 -0.04 2.02 1.60 2jxwA1 PRO 32 HG2 -0.59 0.02 -0.23 -0.04 2.03 1.20 2jxwA1 PRO 32 HG3 -1.69 0.01 -0.08 -0.04 2.03 0.22 2jxwA1 PRO 32 HD2 -1.00 0.02 0.09 -0.04 3.68 2.75 2jxwA1 PRO 32 HD3 -1.00 0.25 0.15 -0.04 3.65 3.01 2jxwA1 GLU 33 H -0.09 0.14 0.04 -0.55 8.60 8.14 2jxwA1 GLU 33 HA -0.04 0.13 0.61 -0.75 4.29 4.23 2jxwA1 GLU 33 HB2 -0.03 -0.04 0.14 -0.04 2.09 2.12 2jxwA1 GLU 33 HB3 -0.01 0.04 0.25 -0.04 1.99 2.22 2jxwA1 GLU 33 HG2 -0.02 0.03 0.01 -0.04 2.34 2.33 2jxwA1 GLU 33 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.28 2jxwA1 GLY 34 H -0.03 0.31 -0.03 -0.55 8.43 8.14 2jxwA1 GLY 34 HA2 0.01 0.08 0.24 -0.51 4.01 3.83 2jxwA1 GLY 34 HA3 0.03 0.14 0.65 -0.51 4.01 4.32 2jxwA1 PHE 35 H 0.05 0.13 0.14 -0.55 8.34 8.11 2jxwA1 PHE 35 HA -0.08 0.19 0.91 -0.75 4.62 4.88 2jxwA1 PHE 35 HB2 -0.34 0.01 -0.13 -0.04 3.15 2.65 2jxwA1 PHE 35 HB3 -0.24 0.05 -0.03 -0.04 3.06 2.79 2jxwA1 PHE 35 HD2 -0.19 0.07 -0.02 -0.04 7.28 7.10 2jxwA1 PHE 35 HE2 0.08 0.04 -0.20 -0.04 7.38 7.26 2jxwA1 PHE 35 HZ 0.10 -0.07 -0.29 -0.04 7.32 7.01 2jxwA1 GLN 36 H -1.32 0.09 0.15 -0.55 8.47 6.85 2jxwA1 GLN 36 HA -0.34 -0.03 0.33 -0.75 4.36 3.57 2jxwA1 GLN 36 HB2 -0.01 0.06 -0.44 -0.04 2.15 1.72 2jxwA1 GLN 36 HB3 -0.05 0.07 0.28 -0.04 2.02 2.28 2jxwA1 GLN 36 HG2 -0.03 -0.02 0.08 -0.04 2.40 2.39 2jxwA1 GLN 36 HG3 0.08 -0.05 -0.01 -0.04 2.39 2.37 2jxwA1 GLN 36 HE21 0.05 0.04 -0.05 -0.04 6.97 6.96 2jxwA1 GLN 36 HE22 0.04 -0.03 -0.01 -0.04 7.69 7.65 2jxwA1 GLY 37 H -0.30 -0.04 -0.10 -0.55 8.43 7.45 2jxwA1 GLY 37 HA2 -0.10 -0.01 0.26 -0.51 4.01 3.65 2jxwA1 GLY 37 HA3 -0.09 -0.00 0.46 -0.51 4.01 3.87 2jxwA1 ASP 38 H -0.04 0.00 0.14 -0.55 8.40 7.96 2jxwA1 ASP 38 HA -0.02 0.13 0.46 -0.75 4.63 4.44 2jxwA1 ASP 38 HB2 -0.02 -0.07 -0.02 -0.04 2.71 2.57 2jxwA1 ASP 38 HB3 -0.01 0.06 0.07 -0.04 2.70 2.78 2jxwA1 LEU 39 H -0.01 0.23 0.01 -0.55 8.37 8.05 2jxwA1 LEU 39 HA -0.01 0.08 0.68 -0.75 4.35 4.34 2jxwA1 LEU 39 HB2 -0.01 0.12 -0.26 -0.04 1.64 1.45 2jxwA1 LEU 39 HB3 -0.01 -0.02 0.12 -0.04 1.64 1.69 2jxwA1 LEU 39 HG -0.01 0.01 -0.00 -0.04 1.64 1.60 2jxwA1 LEU 39 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.84 2jxwA1 LEU 39 HD23 -0.01 -0.02 -0.17 -0.04 0.89 0.65 2jxwA1 LYS 40 H -0.01 0.06 -0.07 -0.55 8.42 7.85 2jxwA1 LYS 40 HA -0.01 -0.04 0.25 -0.75 4.32 3.77 2jxwA1 LYS 40 HB2 -0.01 0.01 -0.39 -0.04 1.87 1.43 2jxwA1 LYS 40 HB3 -0.01 0.11 0.07 -0.04 1.79 1.92 2jxwA1 LYS 40 HG2 -0.01 -0.20 0.13 -0.04 1.46 1.34 2jxwA1 LYS 40 HG3 -0.01 0.07 0.03 -0.04 1.46 1.52 2jxwA1 LYS 40 HD2 -0.01 0.04 -0.04 -0.04 1.69 1.64 2jxwA1 LYS 40 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 2jxwA1 LYS 40 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 2jxwA1 LYS 40 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 2jxwA1 LYS 41 H -0.01 0.07 0.10 -0.55 8.42 8.03 2jxwA1 LYS 41 HA -0.00 -0.05 0.43 -0.75 4.32 3.93 2jxwA1 LYS 41 HB2 -0.01 -0.01 -0.14 -0.04 1.87 1.67 2jxwA1 LYS 41 HB3 -0.01 0.22 0.20 -0.04 1.79 2.17 2jxwA1 LYS 41 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.43 2jxwA1 LYS 41 HG3 -0.00 -0.04 -0.04 -0.04 1.46 1.34 2jxwA1 LYS 41 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 2jxwA1 LYS 41 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.62 2jxwA1 LYS 41 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2jxwA1 LYS 41 HE3 -0.00 0.05 -0.02 -0.04 2.99 2.97 2jxwA1 THR 42 H -0.00 0.09 0.12 -0.55 8.28 7.94 2jxwA1 THR 42 HA -0.00 0.01 0.30 -0.75 4.39 3.94 2jxwA1 THR 42 HB -0.01 0.23 0.14 -0.04 4.32 4.64 2jxwA1 THR 42 HG23 -0.00 -0.01 0.09 -0.04 1.22 1.25 2jxwA1 ALA 43 H -0.01 -0.05 -0.49 -0.55 8.40 7.31 2jxwA1 ALA 43 HA -0.01 0.23 0.70 -0.75 4.34 4.51 2jxwA1 ALA 43 HB3 -0.01 0.00 -0.26 -0.04 1.41 1.10 2jxwA1 VAL 44 H -0.01 0.23 -0.01 -0.55 8.24 7.90 2jxwA1 VAL 44 HA -0.00 0.16 0.89 -0.75 4.13 4.43 2jxwA1 VAL 44 HB -0.00 0.02 0.18 -0.04 2.12 2.28 2jxwA1 VAL 44 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 2jxwA1 VAL 44 HG23 -0.00 -0.01 -0.20 -0.04 0.95 0.70 2jxwA1 LYS 45 H 0.00 0.22 -0.05 -0.55 8.42 8.03 2jxwA1 LYS 45 HA 0.01 0.14 0.84 -0.75 4.32 4.55 2jxwA1 LYS 45 HB2 -0.00 -0.16 -0.17 -0.04 1.87 1.50 2jxwA1 LYS 45 HB3 0.00 0.04 0.03 -0.04 1.79 1.82 2jxwA1 LYS 45 HG2 0.00 0.04 0.01 -0.04 1.46 1.47 2jxwA1 LYS 45 HG3 0.01 0.03 0.07 -0.04 1.46 1.53 2jxwA1 LYS 45 HD2 -0.00 0.08 -0.02 -0.04 1.69 1.71 2jxwA1 LYS 45 HD3 -0.01 0.15 0.02 -0.04 1.68 1.80 2jxwA1 LYS 45 HE2 0.02 -0.06 0.12 -0.04 2.99 3.02 2jxwA1 LYS 45 HE3 0.00 -0.02 0.08 -0.04 2.99 3.02 2jxwA1 THR 46 H 0.02 0.14 0.10 -0.55 8.28 7.99 2jxwA1 THR 46 HA 0.03 0.08 0.49 -0.75 4.39 4.23 2jxwA1 THR 46 HB 0.09 -0.14 0.19 -0.04 4.32 4.42 2jxwA1 THR 46 HG23 0.02 0.01 0.01 -0.04 1.22 1.21 2jxwA1 VAL 47 H 0.08 0.08 0.18 -0.55 8.24 8.03 2jxwA1 VAL 47 HA -0.06 0.17 0.55 -0.75 4.13 4.04 2jxwA1 VAL 47 HB -0.05 0.03 0.13 -0.04 2.12 2.19 2jxwA1 VAL 47 HG13 -0.10 -0.03 0.04 -0.04 0.97 0.84 2jxwA1 VAL 47 HG23 -0.27 -0.02 0.07 -0.04 0.95 0.69 2jxwA1 TRP 48 H 0.26 -0.03 -0.03 -0.55 7.97 7.62 2jxwA1 TRP 48 HA -0.00 0.30 0.83 -0.75 4.62 5.00 2jxwA1 TRP 48 HB2 -0.12 -0.04 0.04 -0.04 3.23 3.07 2jxwA1 TRP 48 HB3 -0.04 0.03 -0.03 -0.04 3.23 3.15 2jxwA1 TRP 48 HD1 -0.07 -0.08 0.02 -0.04 7.22 7.06 2jxwA1 TRP 48 HE1 -0.05 0.02 -0.02 -0.04 10.20 10.10 2jxwA1 TRP 48 HE3 0.05 -0.02 -0.45 -0.04 7.59 7.13 2jxwA1 TRP 48 HZ2 -0.04 0.00 -0.03 -0.04 7.44 7.34 2jxwA1 TRP 48 HZ3 -0.02 0.18 -0.12 -0.04 7.13 7.13 2jxwA1 TRP 48 HH2 -0.04 0.04 -0.05 -0.04 7.19 7.10 2jxwA1 VAL 49 H 0.27 0.42 0.34 -0.55 8.24 8.73 2jxwA1 VAL 49 HA 0.12 0.17 0.89 -0.75 4.13 4.55 2jxwA1 VAL 49 HB 0.09 0.05 -0.01 -0.04 2.12 2.21 2jxwA1 VAL 49 HG13 0.18 -0.04 0.04 -0.04 0.97 1.10 2jxwA1 VAL 49 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 2jxwA1 GLU 50 H 0.09 0.16 0.15 -0.55 8.60 8.46 2jxwA1 GLU 50 HA 0.13 0.19 0.79 -0.75 4.29 4.64 2jxwA1 GLU 50 HB2 0.25 -0.03 0.03 -0.04 2.09 2.31 2jxwA1 GLU 50 HB3 0.07 -0.02 0.15 -0.04 1.99 2.16 2jxwA1 GLU 50 HG2 -0.11 0.11 -0.08 -0.04 2.34 2.23 2jxwA1 GLU 50 HG3 0.20 -0.04 -0.06 -0.04 2.34 2.40 2jxwA1 GLY 51 H -0.67 0.83 0.43 -0.55 8.43 8.47 2jxwA1 GLY 51 HA2 -0.36 0.17 0.94 -0.51 4.01 4.24 2jxwA1 GLY 51 HA3 -1.50 0.01 0.29 -0.51 4.01 2.29 2jxwA1 LEU 52 H -0.08 0.17 0.17 -0.55 8.37 8.09 2jxwA1 LEU 52 HA 0.06 0.32 1.03 -0.75 4.35 5.01 2jxwA1 LEU 52 HB2 0.07 -0.02 -0.08 -0.04 1.64 1.57 2jxwA1 LEU 52 HB3 0.10 -0.01 0.08 -0.04 1.64 1.77 2jxwA1 LEU 52 HG 0.13 0.07 -0.23 -0.04 1.64 1.57 2jxwA1 LEU 52 HD13 0.09 0.00 -0.15 -0.04 0.93 0.83 2jxwA1 LEU 52 HD23 0.15 0.01 -0.12 -0.04 0.89 0.90 2jxwA1 SER 53 H 0.24 0.76 0.36 -0.55 8.46 9.27 2jxwA1 SER 53 HA 0.14 0.20 0.82 -0.75 4.49 4.90 2jxwA1 SER 53 HB2 0.27 -0.00 -0.14 -0.04 3.95 4.04 2jxwA1 SER 53 HB3 0.27 -0.05 -0.07 -0.04 3.93 4.04 2jxwA1 GLU 54 H 0.06 0.15 0.15 -0.55 8.60 8.42 2jxwA1 GLU 54 HA -0.00 0.07 0.36 -0.75 4.29 3.96 2jxwA1 GLU 54 HB2 -0.14 0.01 -0.35 -0.04 2.09 1.58 2jxwA1 GLU 54 HB3 -0.01 -0.09 0.32 -0.04 1.99 2.17 2jxwA1 GLU 54 HG2 -0.11 0.05 0.14 -0.04 2.34 2.38 2jxwA1 GLU 54 HG3 -0.29 0.04 0.04 -0.04 2.34 2.09 2jxwA1 ASP 55 H 0.11 0.10 0.19 -0.55 8.40 8.25 2jxwA1 ASP 55 HA 0.08 0.12 0.42 -0.75 4.63 4.49 2jxwA1 ASP 55 HB2 0.25 -0.04 0.11 -0.04 2.71 2.99 2jxwA1 ASP 55 HB3 0.11 0.04 0.05 -0.04 2.70 2.86 2jxwA1 GLY 56 H 0.43 -0.04 -0.31 -0.55 8.43 7.96 2jxwA1 GLY 56 HA2 0.13 0.08 0.18 -0.51 4.01 3.90 2jxwA1 GLY 56 HA3 0.09 0.07 0.51 -0.51 4.01 4.17 2jxwA1 PHE 57 H 0.46 0.73 0.28 -0.55 8.34 9.25 2jxwA1 PHE 57 HA 0.09 0.12 0.83 -0.75 4.62 4.91 2jxwA1 PHE 57 HB2 0.26 0.13 0.12 -0.04 3.15 3.62 2jxwA1 PHE 57 HB3 0.34 0.04 -0.03 -0.04 3.06 3.37 2jxwA1 PHE 57 HD2 0.13 -0.12 -0.00 -0.04 7.28 7.24 2jxwA1 PHE 57 HE2 0.02 -0.01 -0.00 -0.04 7.38 7.35 2jxwA1 PHE 57 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 2jxwA1 THR 58 H 0.05 0.14 0.18 -0.55 8.28 8.10 2jxwA1 THR 58 HA -0.11 0.39 0.98 -0.75 4.39 4.90 2jxwA1 THR 58 HB -0.21 -0.06 0.09 -0.04 4.32 4.10 2jxwA1 THR 58 HG23 -0.23 0.01 -0.07 -0.04 1.22 0.90 2jxwA1 TYR 59 H -0.39 0.68 0.31 -0.55 8.29 8.33 2jxwA1 TYR 59 HA -0.63 0.19 1.00 -0.75 4.56 4.37 2jxwA1 TYR 59 HB2 -1.08 0.09 0.09 -0.04 3.06 2.12 2jxwA1 TYR 59 HB3 -0.94 -0.04 -0.11 -0.04 2.98 1.85 2jxwA1 TYR 59 HD2 -0.19 0.04 -0.39 -0.04 7.15 6.57 2jxwA1 TYR 59 HE2 -0.08 0.09 -0.20 -0.04 6.85 6.62 2jxwA1 TYR 60 H -0.17 0.49 0.28 -0.55 8.29 8.33 2jxwA1 TYR 60 HA 0.02 0.49 1.14 -0.75 4.56 5.46 2jxwA1 TYR 60 HB2 -0.11 -0.04 0.05 -0.04 3.06 2.92 2jxwA1 TYR 60 HB3 0.16 -0.04 -0.01 -0.04 2.98 3.06 2jxwA1 TYR 60 HD2 -0.09 0.12 -0.26 -0.04 7.15 6.87 2jxwA1 TYR 60 HE2 -0.06 -0.04 -0.20 -0.04 6.85 6.50 2jxwA1 TYR 61 H 0.48 0.39 0.34 -0.55 8.29 8.95 2jxwA1 TYR 61 HA 0.33 0.23 0.98 -0.75 4.56 5.36 2jxwA1 TYR 61 HB2 0.22 0.02 -0.14 -0.04 3.06 3.11 2jxwA1 TYR 61 HB3 0.13 0.02 0.01 -0.04 2.98 3.10 2jxwA1 TYR 61 HD2 0.03 -0.04 -0.30 -0.04 7.15 6.81 2jxwA1 TYR 61 HE2 -0.01 0.03 -0.26 -0.04 6.85 6.57 2jxwA1 ASN 62 H -0.97 0.31 0.17 -0.55 8.53 7.49 2jxwA1 ASN 62 HA -0.90 0.27 1.01 -0.75 4.76 4.38 2jxwA1 ASN 62 HB2 -2.26 0.13 0.06 -0.04 2.88 0.77 2jxwA1 ASN 62 HB3 -0.82 -0.22 0.16 -0.04 2.79 1.88 2jxwA1 ASN 62 HD21 -0.60 0.05 0.01 -0.04 7.03 6.45 2jxwA1 ASN 62 HD22 -0.49 0.05 0.01 -0.04 7.74 7.26 2jxwA1 THR 63 H -0.35 0.34 0.19 -0.55 8.28 7.92 2jxwA1 THR 63 HA -0.02 0.15 0.49 -0.75 4.39 4.26 2jxwA1 THR 63 HB -0.03 0.05 0.04 -0.04 4.32 4.35 2jxwA1 THR 63 HG23 0.07 0.03 -0.02 -0.04 1.22 1.26 2jxwA1 GLU 64 H -0.33 -0.03 -0.11 -0.55 8.60 7.59 2jxwA1 GLU 64 HA -0.12 0.13 0.38 -0.75 4.29 3.93 2jxwA1 GLU 64 HB2 -0.19 0.01 0.10 -0.04 2.09 1.97 2jxwA1 GLU 64 HB3 -0.24 -0.14 0.11 -0.04 1.99 1.67 2jxwA1 GLU 64 HG2 -0.09 0.03 -0.21 -0.04 2.34 2.03 2jxwA1 GLU 64 HG3 -0.08 0.05 0.00 -0.04 2.34 2.26 2jxwA1 THR 65 H -0.24 -0.09 -0.10 -0.55 8.28 7.31 2jxwA1 THR 65 HA -0.07 0.24 0.80 -0.75 4.39 4.60 2jxwA1 THR 65 HB -0.07 -0.00 -0.01 -0.04 4.32 4.19 2jxwA1 THR 65 HG23 -0.13 -0.03 -0.02 -0.04 1.22 0.99 2jxwA1 GLY 66 H -0.32 -0.12 -0.02 -0.55 8.43 7.43 2jxwA1 GLY 66 HA2 -0.36 0.19 0.36 -0.51 4.01 3.68 2jxwA1 GLY 66 HA3 0.00 0.21 0.84 -0.51 4.01 4.55 2jxwA1 GLU 67 H -0.53 0.08 0.23 -0.55 8.60 7.83 2jxwA1 GLU 67 HA 0.07 0.18 0.89 -0.75 4.29 4.68 2jxwA1 GLU 67 HB2 -0.01 -0.04 -0.19 -0.04 2.09 1.81 2jxwA1 GLU 67 HB3 0.07 -0.03 0.03 -0.04 1.99 2.03 2jxwA1 GLU 67 HG2 0.12 0.11 -0.00 -0.04 2.34 2.52 2jxwA1 GLU 67 HG3 0.08 0.04 0.11 -0.04 2.34 2.53 2jxwA1 SER 68 H 0.21 0.15 0.15 -0.55 8.46 8.43 2jxwA1 SER 68 HA 0.35 0.11 0.75 -0.75 4.49 4.94 2jxwA1 SER 68 HB2 -0.02 0.07 0.03 -0.04 3.95 3.99 2jxwA1 SER 68 HB3 0.23 -0.01 0.07 -0.04 3.93 4.18 2jxwA1 ARG 69 H 0.12 0.77 0.49 -0.55 8.46 9.29 2jxwA1 ARG 69 HA 0.16 0.15 0.90 -0.75 4.34 4.79 2jxwA1 ARG 69 HB2 0.15 0.04 -0.09 -0.04 1.90 1.95 2jxwA1 ARG 69 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 2jxwA1 ARG 69 HG2 0.01 -0.13 0.13 -0.04 1.67 1.64 2jxwA1 ARG 69 HG3 0.08 0.00 0.14 -0.04 1.67 1.86 2jxwA1 ARG 69 HD2 -0.15 -0.00 -0.03 -0.04 3.22 3.00 2jxwA1 ARG 69 HD3 -0.46 0.07 0.01 -0.04 3.22 2.80 2jxwA1 TRP 70 H 0.27 0.17 0.14 -0.55 7.97 8.00 2jxwA1 TRP 70 HA 0.07 0.23 0.95 -0.75 4.62 5.11 2jxwA1 TRP 70 HB2 0.06 -0.01 0.09 -0.04 3.23 3.33 2jxwA1 TRP 70 HB3 0.08 0.02 0.21 -0.04 3.23 3.49 2jxwA1 TRP 70 HD1 0.06 0.00 -0.17 -0.04 7.22 7.07 2jxwA1 TRP 70 HE1 0.02 0.00 -0.12 -0.04 10.20 10.06 2jxwA1 TRP 70 HE3 0.14 0.03 -0.03 -0.04 7.59 7.69 2jxwA1 TRP 70 HZ2 -0.08 -0.00 -0.07 -0.04 7.44 7.25 2jxwA1 TRP 70 HZ3 0.09 -0.03 -0.14 -0.04 7.13 7.01 2jxwA1 TRP 70 HH2 -0.08 -0.03 -0.09 -0.04 7.19 6.95 2jxwA1 GLU 71 H 0.13 0.16 -0.01 -0.55 8.60 8.34 2jxwA1 GLU 71 HA 0.13 0.15 0.67 -0.75 4.29 4.49 2jxwA1 GLU 71 HB2 0.07 -0.09 -0.07 -0.04 2.09 1.96 2jxwA1 GLU 71 HB3 0.03 0.08 -0.08 -0.04 1.99 1.99 2jxwA1 GLU 71 HG2 0.06 -0.00 0.01 -0.04 2.34 2.37 2jxwA1 GLU 71 HG3 0.12 0.25 0.14 -0.04 2.34 2.81 2jxwA1 LYS 72 H 0.08 0.14 0.09 -0.55 8.42 8.17 2jxwA1 LYS 72 HA -0.14 0.11 0.51 -0.75 4.32 4.04 2jxwA1 LYS 72 HB2 0.05 -0.04 0.14 -0.04 1.87 1.98 2jxwA1 LYS 72 HB3 -0.06 0.03 0.03 -0.04 1.79 1.75 2jxwA1 LYS 72 HG2 -0.29 0.04 0.02 -0.04 1.46 1.18 2jxwA1 LYS 72 HG3 0.10 -0.02 -0.01 -0.04 1.46 1.49 2jxwA1 LYS 72 HD2 -0.09 0.04 -0.06 -0.04 1.69 1.54 2jxwA1 LYS 72 HD3 -0.12 -0.01 -0.03 -0.04 1.68 1.49 2jxwA1 LYS 72 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2jxwA1 LYS 72 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.97 2jxwA1 PRO 73 HA -0.21 0.02 0.40 -0.51 4.44 4.14 2jxwA1 PRO 73 HB2 -0.35 0.09 -0.04 -0.04 2.28 1.93 2jxwA1 PRO 73 HB3 -0.58 0.01 0.09 -0.04 2.02 1.50 2jxwA1 PRO 73 HG2 -0.59 -0.00 0.05 -0.04 2.03 1.45 2jxwA1 PRO 73 HG3 -1.47 -0.01 0.05 -0.04 2.03 0.56 2jxwA1 PRO 73 HD2 -0.65 0.03 0.22 -0.04 3.68 3.24 2jxwA1 PRO 73 HD3 -0.57 0.32 0.30 -0.04 3.65 3.65 2jxwA1 ASP 74 H -0.10 0.08 0.17 -0.55 8.40 8.00 2jxwA1 ASP 74 HA -0.07 0.17 0.75 -0.75 4.63 4.73 2jxwA1 ASP 74 HB2 -0.03 0.04 0.07 -0.04 2.71 2.74 2jxwA1 ASP 74 HB3 -0.04 0.04 0.04 -0.04 2.70 2.70 2jxwA1 ASP 75 H -0.03 0.25 0.05 -0.55 8.40 8.12 2jxwA1 ASP 75 HA -0.01 0.18 0.44 -0.75 4.63 4.49 2jxwA1 ASP 75 HB2 -0.00 0.01 0.04 -0.04 2.71 2.71 2jxwA1 ASP 75 HB3 -0.01 0.10 -0.14 -0.04 2.70 2.61