============================================================================= 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 1.040 107.712 -0.992 -1.191 -99.200 -91.000 TRP6 7 1.020 107.970 -2.534 0.575 -99.200 -91.000 TYR 16 0.840 103.176 4.875 16.206 -99.200 -91.000 HIS 17 0.900 101.586 8.178 7.682 -99.200 -91.000 TYR 18 0.840 100.170 -0.454 7.660 -99.200 -91.000 TYR 19 0.840 105.465 3.810 3.987 -99.200 -91.000 TYR 20 0.840 101.610 -6.359 1.905 -99.200 -91.000 TRP 29 1.040 106.396 -1.469 10.822 -99.200 -91.000 TRP6 29 1.020 104.583 -0.256 11.723 -99.200 -91.000 PHE 35 1.000 105.323 4.808 -0.242 -99.200 -91.000 TRP 48 1.040 128.032 1.201 -2.765 -99.200 -91.000 TRP6 48 1.020 129.374 2.381 -1.221 -99.200 -91.000 PHE 57 1.000 131.539 -6.223 14.250 -99.200 -91.000 TYR 59 0.840 135.210 -4.771 4.394 -99.200 -91.000 TYR 60 0.840 127.650 -3.651 2.291 -99.200 -91.000 TYR 61 0.840 137.015 0.632 -1.639 -99.200 -91.000 TRP 70 1.040 132.949 0.561 8.634 -99.200 -91.000 TRP6 70 1.020 133.559 -1.658 9.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxwA9 ASP 1 HA 0.01 -0.00 0.19 -0.75 4.63 4.07 2jxwA9 ASP 1 HB2 0.00 -0.01 0.02 -0.04 2.71 2.68 2jxwA9 ASP 1 HB3 0.01 -0.07 -0.04 -0.04 2.70 2.56 2jxwA9 PRO 2 HA 0.02 0.05 0.43 -0.51 4.44 4.43 2jxwA9 PRO 2 HB2 0.03 0.03 0.10 -0.04 2.28 2.39 2jxwA9 PRO 2 HB3 0.02 0.01 0.07 -0.04 2.02 2.09 2jxwA9 PRO 2 HG2 0.02 0.01 0.15 -0.04 2.03 2.16 2jxwA9 PRO 2 HG3 0.01 0.02 0.08 -0.04 2.03 2.11 2jxwA9 PRO 2 HD2 0.01 0.08 0.12 -0.04 3.68 3.85 2jxwA9 PRO 2 HD3 0.01 0.13 0.13 -0.04 3.65 3.87 2jxwA9 SER 3 H 0.02 0.24 0.19 -0.55 8.46 8.37 2jxwA9 SER 3 HA 0.03 0.14 0.74 -0.75 4.49 4.65 2jxwA9 SER 3 HB2 0.01 0.04 -0.32 -0.04 3.95 3.64 2jxwA9 SER 3 HB3 0.02 -0.05 0.06 -0.04 3.93 3.91 2jxwA9 LYS 4 H 0.02 0.18 0.17 -0.55 8.42 8.23 2jxwA9 LYS 4 HA 0.03 0.09 0.64 -0.75 4.32 4.33 2jxwA9 LYS 4 HB2 0.01 -0.01 0.13 -0.04 1.87 1.96 2jxwA9 LYS 4 HB3 0.00 0.01 0.19 -0.04 1.79 1.94 2jxwA9 LYS 4 HG2 -0.00 -0.02 -0.11 -0.04 1.46 1.29 2jxwA9 LYS 4 HG3 0.02 0.07 0.01 -0.04 1.46 1.52 2jxwA9 LYS 4 HD2 0.00 0.02 0.01 -0.04 1.69 1.67 2jxwA9 LYS 4 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2jxwA9 LYS 4 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2jxwA9 LYS 4 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2jxwA9 GLY 5 H 0.09 0.24 0.26 -0.55 8.43 8.47 2jxwA9 GLY 5 HA2 0.02 0.11 0.86 -0.51 4.01 4.49 2jxwA9 GLY 5 HA3 0.26 0.06 0.25 -0.51 4.01 4.06 2jxwA9 ARG 6 H -0.25 0.11 0.08 -0.55 8.46 7.85 2jxwA9 ARG 6 HA 0.03 0.27 0.97 -0.75 4.34 4.86 2jxwA9 ARG 6 HB2 -0.16 -0.15 0.23 -0.04 1.90 1.78 2jxwA9 ARG 6 HB3 -0.06 0.04 0.10 -0.04 1.80 1.84 2jxwA9 ARG 6 HG2 -0.02 0.16 -0.30 -0.04 1.67 1.47 2jxwA9 ARG 6 HG3 -0.06 0.01 -0.13 -0.04 1.67 1.45 2jxwA9 ARG 6 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.13 2jxwA9 ARG 6 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 2jxwA9 TRP 7 H 0.35 0.28 0.04 -0.55 7.97 8.09 2jxwA9 TRP 7 HA 0.10 0.36 1.06 -0.75 4.62 5.38 2jxwA9 TRP 7 HB2 0.41 0.03 -0.03 -0.04 3.23 3.59 2jxwA9 TRP 7 HB3 0.09 0.00 -0.07 -0.04 3.23 3.21 2jxwA9 TRP 7 HD1 0.08 0.06 -0.27 -0.04 7.22 7.05 2jxwA9 TRP 7 HE1 -0.01 0.03 -0.13 -0.04 10.20 10.06 2jxwA9 TRP 7 HE3 0.01 -0.04 -0.52 -0.04 7.59 7.00 2jxwA9 TRP 7 HZ2 -0.03 0.02 -0.09 -0.04 7.44 7.30 2jxwA9 TRP 7 HZ3 -0.06 0.08 -0.16 -0.04 7.13 6.95 2jxwA9 TRP 7 HH2 -0.05 0.02 -0.11 -0.04 7.19 7.01 2jxwA9 VAL 8 H 0.39 0.46 0.39 -0.55 8.24 8.93 2jxwA9 VAL 8 HA 0.25 0.18 0.98 -0.75 4.13 4.78 2jxwA9 VAL 8 HB 0.14 -0.00 -0.01 -0.04 2.12 2.21 2jxwA9 VAL 8 HG13 0.17 0.03 0.03 -0.04 0.97 1.15 2jxwA9 VAL 8 HG23 0.05 0.01 -0.01 -0.04 0.95 0.97 2jxwA9 GLU 9 H 0.25 0.15 0.17 -0.55 8.60 8.62 2jxwA9 GLU 9 HA 0.23 0.23 0.80 -0.75 4.29 4.79 2jxwA9 GLU 9 HB2 0.65 -0.00 0.04 -0.04 2.09 2.74 2jxwA9 GLU 9 HB3 0.19 -0.03 0.11 -0.04 1.99 2.21 2jxwA9 GLU 9 HG2 0.10 0.07 -0.00 -0.04 2.34 2.47 2jxwA9 GLU 9 HG3 0.53 -0.02 -0.05 -0.04 2.34 2.75 2jxwA9 GLY 10 H -0.59 0.68 0.39 -0.55 8.43 8.36 2jxwA9 GLY 10 HA2 -0.25 0.11 0.91 -0.51 4.01 4.28 2jxwA9 GLY 10 HA3 -0.89 0.03 0.28 -0.51 4.01 2.91 2jxwA9 ILE 11 H -0.06 0.13 0.18 -0.55 8.25 7.95 2jxwA9 ILE 11 HA -0.14 0.22 0.86 -0.75 4.18 4.37 2jxwA9 ILE 11 HB -0.02 -0.03 0.06 -0.04 1.89 1.86 2jxwA9 ILE 11 HG12 -0.13 -0.05 0.01 -0.04 1.49 1.28 2jxwA9 ILE 11 HG13 -0.07 0.01 -0.01 -0.04 1.21 1.09 2jxwA9 ILE 11 HG23 -0.03 0.01 -0.04 -0.04 0.93 0.83 2jxwA9 ILE 11 HD13 -0.41 0.03 -0.12 -0.04 0.88 0.34 2jxwA9 THR 12 H 0.12 0.47 0.37 -0.55 8.28 8.70 2jxwA9 THR 12 HA 0.10 0.17 0.94 -0.75 4.39 4.84 2jxwA9 THR 12 HB 0.42 0.03 0.03 -0.04 4.32 4.76 2jxwA9 THR 12 HG23 0.12 0.00 0.05 -0.04 1.22 1.35 2jxwA9 SER 13 H 0.09 0.12 0.15 -0.55 8.46 8.28 2jxwA9 SER 13 HA 0.01 0.06 0.36 -0.75 4.49 4.15 2jxwA9 SER 13 HB2 0.05 0.02 0.16 -0.04 3.95 4.14 2jxwA9 SER 13 HB3 0.07 0.03 -0.01 -0.04 3.93 3.99 2jxwA9 GLU 14 H -0.05 0.13 0.12 -0.55 8.60 8.25 2jxwA9 GLU 14 HA -0.11 0.01 0.41 -0.75 4.29 3.85 2jxwA9 GLU 14 HB2 -0.07 -0.03 -0.40 -0.04 2.09 1.56 2jxwA9 GLU 14 HB3 -0.96 0.05 0.15 -0.04 1.99 1.19 2jxwA9 GLU 14 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.27 2jxwA9 GLU 14 HG3 0.08 -0.00 -0.03 -0.04 2.34 2.35 2jxwA9 GLY 15 H -0.48 0.46 -0.39 -0.55 8.43 7.47 2jxwA9 GLY 15 HA2 -0.07 0.02 0.25 -0.51 4.01 3.69 2jxwA9 GLY 15 HA3 -0.17 0.15 0.83 -0.51 4.01 4.31 2jxwA9 TYR 16 H -0.02 0.28 0.17 -0.55 8.29 8.17 2jxwA9 TYR 16 HA 0.20 0.20 0.97 -0.75 4.56 5.19 2jxwA9 TYR 16 HB2 0.39 -0.04 0.01 -0.04 3.06 3.38 2jxwA9 TYR 16 HB3 0.33 0.04 0.03 -0.04 2.98 3.34 2jxwA9 TYR 16 HD2 0.10 0.03 -0.05 -0.04 7.15 7.19 2jxwA9 TYR 16 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 2jxwA9 HIS 17 H 0.39 0.18 0.16 -0.55 8.41 8.60 2jxwA9 HIS 17 HA -0.02 0.28 1.06 -0.75 4.63 5.19 2jxwA9 HIS 17 HB2 -0.02 -0.03 0.17 -0.04 3.26 3.35 2jxwA9 HIS 17 HB3 -0.27 0.03 -0.01 -0.04 3.20 2.91 2jxwA9 HIS 17 HD2 0.06 -0.09 -0.49 -0.04 6.97 6.41 2jxwA9 HIS 17 HE1 0.06 -0.01 -0.07 -0.04 7.75 7.68 2jxwA9 TYR 18 H -0.23 0.61 0.34 -0.55 8.29 8.45 2jxwA9 TYR 18 HA -0.67 0.21 1.06 -0.75 4.56 4.40 2jxwA9 TYR 18 HB2 -1.53 0.14 0.15 -0.04 3.06 1.78 2jxwA9 TYR 18 HB3 -1.41 -0.08 -0.05 -0.04 2.98 1.40 2jxwA9 TYR 18 HD2 -0.30 0.07 -0.24 -0.04 7.15 6.63 2jxwA9 TYR 18 HE2 -0.12 0.08 -0.25 -0.04 6.85 6.52 2jxwA9 TYR 19 H -0.31 0.52 0.21 -0.55 8.29 8.15 2jxwA9 TYR 19 HA -0.15 0.47 1.10 -0.75 4.56 5.23 2jxwA9 TYR 19 HB2 -0.28 -0.04 -0.14 -0.04 3.06 2.56 2jxwA9 TYR 19 HB3 -0.05 -0.07 -0.06 -0.04 2.98 2.76 2jxwA9 TYR 19 HD2 -0.27 0.10 -0.38 -0.04 7.15 6.56 2jxwA9 TYR 19 HE2 -0.10 -0.04 -0.17 -0.04 6.85 6.50 2jxwA9 TYR 20 H 0.42 0.35 0.35 -0.55 8.29 8.87 2jxwA9 TYR 20 HA 0.31 0.19 1.07 -0.75 4.56 5.38 2jxwA9 TYR 20 HB2 0.14 0.03 -0.09 -0.04 3.06 3.10 2jxwA9 TYR 20 HB3 0.08 -0.01 0.04 -0.04 2.98 3.05 2jxwA9 TYR 20 HD2 0.03 -0.07 -0.32 -0.04 7.15 6.75 2jxwA9 TYR 20 HE2 -0.02 -0.02 -0.28 -0.04 6.85 6.49 2jxwA9 ASP 21 H -0.88 0.60 0.31 -0.55 8.40 7.88 2jxwA9 ASP 21 HA -0.86 0.37 1.12 -0.75 4.63 4.51 2jxwA9 ASP 21 HB2 -3.48 0.07 0.01 -0.04 2.71 -0.73 2jxwA9 ASP 21 HB3 -1.02 -0.10 0.19 -0.04 2.70 1.72 2jxwA9 LEU 22 H -0.31 0.43 0.29 -0.55 8.37 8.22 2jxwA9 LEU 22 HA 0.01 0.14 0.57 -0.75 4.35 4.32 2jxwA9 LEU 22 HB2 0.00 0.05 0.01 -0.04 1.64 1.66 2jxwA9 LEU 22 HB3 0.11 0.02 0.06 -0.04 1.64 1.78 2jxwA9 LEU 22 HG -0.13 -0.13 0.19 -0.04 1.64 1.52 2jxwA9 LEU 22 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.85 2jxwA9 LEU 22 HD23 -0.01 0.03 0.02 -0.04 0.89 0.89 2jxwA9 ILE 23 H -0.29 0.05 0.05 -0.55 8.25 7.52 2jxwA9 ILE 23 HA -0.10 0.12 0.40 -0.75 4.18 3.85 2jxwA9 ILE 23 HB -0.22 -0.11 0.11 -0.04 1.89 1.63 2jxwA9 ILE 23 HG12 -0.10 0.09 0.06 -0.04 1.49 1.50 2jxwA9 ILE 23 HG13 -0.16 -0.08 0.13 -0.04 1.21 1.07 2jxwA9 ILE 23 HG23 -0.08 0.03 -0.06 -0.04 0.93 0.78 2jxwA9 ILE 23 HD13 -0.20 0.03 0.12 -0.04 0.88 0.79 2jxwA9 SER 24 H -0.31 -0.06 -0.16 -0.55 8.46 7.38 2jxwA9 SER 24 HA -0.10 0.18 0.59 -0.75 4.49 4.41 2jxwA9 SER 24 HB2 -0.08 0.05 -0.02 -0.04 3.95 3.86 2jxwA9 SER 24 HB3 -0.14 -0.03 0.01 -0.04 3.93 3.73 2jxwA9 GLY 25 H -0.36 0.02 -0.23 -0.55 8.43 7.32 2jxwA9 GLY 25 HA2 -0.18 0.08 0.37 -0.51 4.01 3.76 2jxwA9 GLY 25 HA3 -0.04 0.13 0.60 -0.51 4.01 4.19 2jxwA9 ALA 26 H -0.56 0.19 0.22 -0.55 8.40 7.71 2jxwA9 ALA 26 HA 0.03 0.18 0.81 -0.75 4.34 4.61 2jxwA9 ALA 26 HB3 0.01 0.03 -0.08 -0.04 1.41 1.33 2jxwA9 SER 27 H 0.14 0.17 0.16 -0.55 8.46 8.39 2jxwA9 SER 27 HA 0.30 0.09 0.86 -0.75 4.49 4.98 2jxwA9 SER 27 HB2 0.09 0.07 0.07 -0.04 3.95 4.13 2jxwA9 SER 27 HB3 0.21 -0.02 0.09 -0.04 3.93 4.17 2jxwA9 GLN 28 H 0.20 0.81 0.53 -0.55 8.47 9.47 2jxwA9 GLN 28 HA 0.16 0.13 0.92 -0.75 4.36 4.81 2jxwA9 GLN 28 HB2 0.32 -0.02 -0.15 -0.04 2.15 2.25 2jxwA9 GLN 28 HB3 -0.01 0.04 -0.06 -0.04 2.02 1.95 2jxwA9 GLN 28 HG2 -0.50 0.03 -0.03 -0.04 2.40 1.86 2jxwA9 GLN 28 HG3 -0.12 0.05 0.05 -0.04 2.39 2.33 2jxwA9 GLN 28 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.90 2jxwA9 GLN 28 HE22 0.06 0.01 0.02 -0.04 7.69 7.74 2jxwA9 TRP 29 H 0.20 0.00 0.22 -0.55 7.97 7.84 2jxwA9 TRP 29 HA 0.01 0.14 1.07 -0.75 4.62 5.08 2jxwA9 TRP 29 HB2 -0.01 -0.06 0.11 -0.04 3.23 3.24 2jxwA9 TRP 29 HB3 -0.02 0.04 0.02 -0.04 3.23 3.23 2jxwA9 TRP 29 HD1 0.03 -0.01 -0.17 -0.04 7.22 7.03 2jxwA9 TRP 29 HE1 0.00 0.00 -0.10 -0.04 10.20 10.06 2jxwA9 TRP 29 HE3 0.01 0.08 -0.06 -0.04 7.59 7.58 2jxwA9 TRP 29 HZ2 -0.08 -0.01 -0.05 -0.04 7.44 7.26 2jxwA9 TRP 29 HZ3 0.12 -0.06 -0.21 -0.04 7.13 6.94 2jxwA9 TRP 29 HH2 -0.01 -0.03 -0.06 -0.04 7.19 7.04 2jxwA9 GLU 30 H 0.15 -0.08 0.20 -0.55 8.60 8.32 2jxwA9 GLU 30 HA 0.09 0.11 0.50 -0.75 4.29 4.23 2jxwA9 GLU 30 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.09 2jxwA9 GLU 30 HB3 -0.04 0.06 -0.07 -0.04 1.99 1.90 2jxwA9 GLU 30 HG2 0.06 -0.04 0.04 -0.04 2.34 2.36 2jxwA9 GLU 30 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 2jxwA9 LYS 31 H -0.01 0.12 0.12 -0.55 8.42 8.10 2jxwA9 LYS 31 HA -0.53 0.19 0.76 -0.75 4.32 3.98 2jxwA9 LYS 31 HB2 0.07 0.03 0.08 -0.04 1.87 2.00 2jxwA9 LYS 31 HB3 -0.08 -0.03 0.20 -0.04 1.79 1.84 2jxwA9 LYS 31 HG2 -0.49 0.08 -0.06 -0.04 1.46 0.94 2jxwA9 LYS 31 HG3 -1.00 0.01 -0.05 -0.04 1.46 0.37 2jxwA9 LYS 31 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.65 2jxwA9 LYS 31 HD3 0.08 -0.09 -0.02 -0.04 1.68 1.62 2jxwA9 LYS 31 HE2 0.19 -0.01 -0.04 -0.04 2.99 3.09 2jxwA9 LYS 31 HE3 0.14 0.03 -0.00 -0.04 2.99 3.11 2jxwA9 PRO 32 HA -0.16 0.07 0.34 -0.51 4.44 4.18 2jxwA9 PRO 32 HB2 -0.17 0.09 0.02 -0.04 2.28 2.17 2jxwA9 PRO 32 HB3 -0.25 0.02 0.02 -0.04 2.02 1.77 2jxwA9 PRO 32 HG2 -0.54 0.02 -0.19 -0.04 2.03 1.28 2jxwA9 PRO 32 HG3 -0.94 0.02 -0.06 -0.04 2.03 1.01 2jxwA9 PRO 32 HD2 -0.86 0.06 0.13 -0.04 3.68 2.97 2jxwA9 PRO 32 HD3 -0.62 0.31 0.02 -0.04 3.65 3.32 2jxwA9 GLU 33 H -0.07 0.13 0.11 -0.55 8.60 8.22 2jxwA9 GLU 33 HA -0.02 0.08 0.66 -0.75 4.29 4.25 2jxwA9 GLU 33 HB2 -0.02 0.04 0.14 -0.04 2.09 2.21 2jxwA9 GLU 33 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.94 2jxwA9 GLU 33 HG2 -0.03 0.06 -0.02 -0.04 2.34 2.31 2jxwA9 GLU 33 HG3 -0.03 0.00 0.05 -0.04 2.34 2.32 2jxwA9 GLY 34 H 0.01 0.11 0.16 -0.55 8.43 8.17 2jxwA9 GLY 34 HA2 0.02 0.01 0.25 -0.51 4.01 3.78 2jxwA9 GLY 34 HA3 0.04 0.23 0.83 -0.51 4.01 4.60 2jxwA9 PHE 35 H 0.08 -0.00 0.02 -0.55 8.34 7.89 2jxwA9 PHE 35 HA -0.04 0.24 0.88 -0.75 4.62 4.94 2jxwA9 PHE 35 HB2 -0.26 0.02 -0.18 -0.04 3.15 2.69 2jxwA9 PHE 35 HB3 -0.22 0.00 0.03 -0.04 3.06 2.83 2jxwA9 PHE 35 HD2 -0.13 -0.02 -0.17 -0.04 7.28 6.93 2jxwA9 PHE 35 HE2 0.09 -0.03 -0.29 -0.04 7.38 7.12 2jxwA9 PHE 35 HZ 0.14 -0.09 -0.24 -0.04 7.32 7.09 2jxwA9 GLN 36 H 0.10 0.09 0.10 -0.55 8.47 8.22 2jxwA9 GLN 36 HA -0.04 0.20 0.89 -0.75 4.36 4.65 2jxwA9 GLN 36 HB2 0.18 -0.03 0.03 -0.04 2.15 2.30 2jxwA9 GLN 36 HB3 0.06 0.01 0.02 -0.04 2.02 2.07 2jxwA9 GLN 36 HG2 0.01 0.12 -0.07 -0.04 2.40 2.42 2jxwA9 GLN 36 HG3 0.16 -0.01 -0.04 -0.04 2.39 2.46 2jxwA9 GLN 36 HE21 0.05 -0.01 -0.06 -0.04 6.97 6.91 2jxwA9 GLN 36 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.61 2jxwA9 GLY 37 H -0.02 0.28 0.04 -0.55 8.43 8.18 2jxwA9 GLY 37 HA2 0.00 0.03 0.39 -0.51 4.01 3.93 2jxwA9 GLY 37 HA3 0.00 0.08 0.36 -0.51 4.01 3.94 2jxwA9 ASP 38 H 0.00 0.19 0.04 -0.55 8.40 8.08 2jxwA9 ASP 38 HA -0.01 0.19 0.76 -0.75 4.63 4.82 2jxwA9 ASP 38 HB2 -0.00 -0.00 0.09 -0.04 2.71 2.75 2jxwA9 ASP 38 HB3 -0.00 0.02 0.20 -0.04 2.70 2.88 2jxwA9 LEU 39 H -0.00 0.22 -0.16 -0.55 8.37 7.88 2jxwA9 LEU 39 HA 0.00 0.07 0.54 -0.75 4.35 4.21 2jxwA9 LEU 39 HB2 0.00 0.06 -0.23 -0.04 1.64 1.44 2jxwA9 LEU 39 HB3 0.00 -0.00 0.14 -0.04 1.64 1.74 2jxwA9 LEU 39 HG 0.00 0.00 0.06 -0.04 1.64 1.66 2jxwA9 LEU 39 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 2jxwA9 LEU 39 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2jxwA9 LYS 40 H 0.00 0.08 0.01 -0.55 8.42 7.95 2jxwA9 LYS 40 HA 0.00 0.00 0.33 -0.75 4.32 3.90 2jxwA9 LYS 40 HB2 0.00 -0.07 -0.28 -0.04 1.87 1.48 2jxwA9 LYS 40 HB3 0.00 0.16 0.09 -0.04 1.79 2.00 2jxwA9 LYS 40 HG2 0.00 0.14 0.13 -0.04 1.46 1.69 2jxwA9 LYS 40 HG3 0.00 -0.05 0.10 -0.04 1.46 1.47 2jxwA9 LYS 40 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.61 2jxwA9 LYS 40 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 2jxwA9 LYS 40 HE2 0.00 0.08 0.04 -0.04 2.99 3.08 2jxwA9 LYS 40 HE3 0.00 -0.03 0.01 -0.04 2.99 2.94 2jxwA9 LYS 41 H 0.00 0.16 0.13 -0.55 8.42 8.16 2jxwA9 LYS 41 HA 0.01 0.21 0.80 -0.75 4.32 4.57 2jxwA9 LYS 41 HB2 0.00 -0.01 -0.07 -0.04 1.87 1.76 2jxwA9 LYS 41 HB3 0.01 -0.04 -0.04 -0.04 1.79 1.68 2jxwA9 LYS 41 HG2 0.01 0.01 -0.01 -0.04 1.46 1.42 2jxwA9 LYS 41 HG3 0.01 0.02 0.05 -0.04 1.46 1.49 2jxwA9 LYS 41 HD2 0.00 -0.04 -0.35 -0.04 1.69 1.26 2jxwA9 LYS 41 HD3 0.00 0.02 -0.10 -0.04 1.68 1.56 2jxwA9 LYS 41 HE2 -0.00 0.06 -0.10 -0.04 2.99 2.91 2jxwA9 LYS 41 HE3 0.01 -0.06 -0.06 -0.04 2.99 2.83 2jxwA9 THR 42 H 0.01 0.06 0.10 -0.55 8.28 7.90 2jxwA9 THR 42 HA 0.01 0.20 0.69 -0.75 4.39 4.53 2jxwA9 THR 42 HB 0.01 -0.10 0.13 -0.04 4.32 4.32 2jxwA9 THR 42 HG23 0.02 0.03 -0.08 -0.04 1.22 1.15 2jxwA9 ALA 43 H 0.01 -0.00 0.06 -0.55 8.40 7.92 2jxwA9 ALA 43 HA 0.02 -0.00 0.38 -0.75 4.34 3.98 2jxwA9 ALA 43 HB3 0.01 0.05 -0.16 -0.04 1.41 1.27 2jxwA9 VAL 44 H 0.02 0.14 0.14 -0.55 8.24 7.99 2jxwA9 VAL 44 HA 0.04 0.23 0.92 -0.75 4.13 4.56 2jxwA9 VAL 44 HB 0.04 -0.11 0.17 -0.04 2.12 2.19 2jxwA9 VAL 44 HG13 0.13 -0.04 -0.00 -0.04 0.97 1.02 2jxwA9 VAL 44 HG23 0.05 0.05 -0.10 -0.04 0.95 0.90 2jxwA9 LYS 45 H 0.03 0.19 0.06 -0.55 8.42 8.15 2jxwA9 LYS 45 HA 0.02 0.23 0.75 -0.75 4.32 4.56 2jxwA9 LYS 45 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.88 2jxwA9 LYS 45 HB3 -0.00 0.06 0.17 -0.04 1.79 1.98 2jxwA9 LYS 45 HG2 0.01 0.05 -0.09 -0.04 1.46 1.39 2jxwA9 LYS 45 HG3 0.00 0.02 -0.09 -0.04 1.46 1.35 2jxwA9 LYS 45 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 2jxwA9 LYS 45 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 2jxwA9 LYS 45 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2jxwA9 LYS 45 HE3 0.00 0.01 -0.04 -0.04 2.99 2.91 2jxwA9 THR 46 H 0.05 0.06 -0.56 -0.55 8.28 7.29 2jxwA9 THR 46 HA 0.12 -0.07 0.31 -0.75 4.39 3.99 2jxwA9 THR 46 HB 0.04 0.02 0.11 -0.04 4.32 4.45 2jxwA9 THR 46 HG23 0.03 0.01 -0.00 -0.04 1.22 1.21 2jxwA9 VAL 47 H 0.13 0.05 -0.05 -0.55 8.24 7.82 2jxwA9 VAL 47 HA -0.06 0.32 0.88 -0.75 4.13 4.52 2jxwA9 VAL 47 HB -0.29 -0.06 0.12 -0.04 2.12 1.85 2jxwA9 VAL 47 HG13 -0.20 -0.03 0.14 -0.04 0.97 0.84 2jxwA9 VAL 47 HG23 -0.06 0.07 -0.27 -0.04 0.95 0.65 2jxwA9 TRP 48 H 0.17 0.19 -0.15 -0.55 7.97 7.63 2jxwA9 TRP 48 HA -0.03 0.34 1.06 -0.75 4.62 5.23 2jxwA9 TRP 48 HB2 -0.16 -0.03 -0.02 -0.04 3.23 2.98 2jxwA9 TRP 48 HB3 -0.09 0.04 -0.07 -0.04 3.23 3.07 2jxwA9 TRP 48 HD1 -0.09 -0.16 -0.15 -0.04 7.22 6.77 2jxwA9 TRP 48 HE1 -0.06 0.00 -0.09 -0.04 10.20 10.01 2jxwA9 TRP 48 HE3 0.02 -0.03 -0.42 -0.04 7.59 7.11 2jxwA9 TRP 48 HZ2 -0.05 0.00 -0.05 -0.04 7.44 7.31 2jxwA9 TRP 48 HZ3 -0.02 0.14 -0.16 -0.04 7.13 7.05 2jxwA9 TRP 48 HH2 -0.04 0.04 -0.06 -0.04 7.19 7.09 2jxwA9 VAL 49 H 0.28 0.57 0.35 -0.55 8.24 8.89 2jxwA9 VAL 49 HA 0.12 0.17 0.91 -0.75 4.13 4.58 2jxwA9 VAL 49 HB 0.14 -0.06 0.03 -0.04 2.12 2.20 2jxwA9 VAL 49 HG13 0.04 0.02 -0.03 -0.04 0.97 0.96 2jxwA9 VAL 49 HG23 0.12 0.05 -0.09 -0.04 0.95 0.98 2jxwA9 GLU 50 H 0.09 0.17 0.16 -0.55 8.60 8.48 2jxwA9 GLU 50 HA 0.04 0.18 0.79 -0.75 4.29 4.55 2jxwA9 GLU 50 HB2 0.28 -0.01 0.03 -0.04 2.09 2.35 2jxwA9 GLU 50 HB3 0.05 -0.02 0.15 -0.04 1.99 2.13 2jxwA9 GLU 50 HG2 -0.19 0.13 -0.11 -0.04 2.34 2.13 2jxwA9 GLU 50 HG3 0.15 -0.02 -0.05 -0.04 2.34 2.38 2jxwA9 GLY 51 H -0.71 0.77 0.42 -0.55 8.43 8.37 2jxwA9 GLY 51 HA2 -0.33 0.16 0.96 -0.51 4.01 4.29 2jxwA9 GLY 51 HA3 -1.51 0.02 0.30 -0.51 4.01 2.31 2jxwA9 LEU 52 H -0.00 0.16 0.19 -0.55 8.37 8.17 2jxwA9 LEU 52 HA 0.03 0.23 1.02 -0.75 4.35 4.88 2jxwA9 LEU 52 HB2 -0.00 -0.00 0.00 -0.04 1.64 1.59 2jxwA9 LEU 52 HB3 0.05 -0.02 0.07 -0.04 1.64 1.69 2jxwA9 LEU 52 HG 0.04 0.05 -0.05 -0.04 1.64 1.63 2jxwA9 LEU 52 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 2jxwA9 LEU 52 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2jxwA9 SER 53 H 0.19 0.54 0.37 -0.55 8.46 9.01 2jxwA9 SER 53 HA 0.20 0.13 0.96 -0.75 4.49 5.03 2jxwA9 SER 53 HB2 0.40 -0.02 -0.05 -0.04 3.95 4.24 2jxwA9 SER 53 HB3 0.56 0.15 0.08 -0.04 3.93 4.67 2jxwA9 GLU 54 H 0.14 0.13 0.15 -0.55 8.60 8.47 2jxwA9 GLU 54 HA 0.01 0.02 0.39 -0.75 4.29 3.95 2jxwA9 GLU 54 HB2 0.08 0.02 0.16 -0.04 2.09 2.30 2jxwA9 GLU 54 HB3 0.08 0.06 -0.04 -0.04 1.99 2.05 2jxwA9 GLU 54 HG2 0.02 0.04 0.03 -0.04 2.34 2.40 2jxwA9 GLU 54 HG3 0.00 -0.10 0.14 -0.04 2.34 2.35 2jxwA9 ASP 55 H -0.08 0.12 0.17 -0.55 8.40 8.06 2jxwA9 ASP 55 HA -0.19 0.01 0.33 -0.75 4.63 4.03 2jxwA9 ASP 55 HB2 -0.06 0.09 -0.46 -0.04 2.71 2.24 2jxwA9 ASP 55 HB3 -0.73 0.05 0.12 -0.04 2.70 2.10 2jxwA9 GLY 56 H -0.23 0.07 -0.37 -0.55 8.43 7.36 2jxwA9 GLY 56 HA2 -0.13 -0.03 0.29 -0.51 4.01 3.63 2jxwA9 GLY 56 HA3 -0.23 0.08 0.55 -0.51 4.01 3.90 2jxwA9 PHE 57 H 0.00 0.47 0.12 -0.55 8.34 8.38 2jxwA9 PHE 57 HA 0.12 0.17 0.91 -0.75 4.62 5.06 2jxwA9 PHE 57 HB2 0.28 -0.08 -0.01 -0.04 3.15 3.30 2jxwA9 PHE 57 HB3 0.38 0.01 -0.07 -0.04 3.06 3.34 2jxwA9 PHE 57 HD2 0.07 0.00 -0.05 -0.04 7.28 7.26 2jxwA9 PHE 57 HE2 -0.00 -0.06 -0.06 -0.04 7.38 7.21 2jxwA9 PHE 57 HZ -0.02 -0.05 -0.04 -0.04 7.32 7.17 2jxwA9 THR 58 H 0.22 0.19 0.12 -0.55 8.28 8.26 2jxwA9 THR 58 HA -0.06 0.32 1.01 -0.75 4.39 4.90 2jxwA9 THR 58 HB -0.20 -0.03 0.06 -0.04 4.32 4.10 2jxwA9 THR 58 HG23 -0.26 0.05 -0.02 -0.04 1.22 0.94 2jxwA9 TYR 59 H -0.36 0.49 0.23 -0.55 8.29 8.10 2jxwA9 TYR 59 HA -0.70 0.21 1.01 -0.75 4.56 4.33 2jxwA9 TYR 59 HB2 -1.45 0.08 0.06 -0.04 3.06 1.70 2jxwA9 TYR 59 HB3 -1.43 -0.02 -0.12 -0.04 2.98 1.37 2jxwA9 TYR 59 HD2 -0.21 0.05 -0.35 -0.04 7.15 6.61 2jxwA9 TYR 59 HE2 -0.06 0.09 -0.18 -0.04 6.85 6.66 2jxwA9 TYR 60 H -0.22 0.65 0.32 -0.55 8.29 8.49 2jxwA9 TYR 60 HA -0.04 0.50 1.15 -0.75 4.56 5.41 2jxwA9 TYR 60 HB2 -0.16 -0.04 0.02 -0.04 3.06 2.85 2jxwA9 TYR 60 HB3 0.18 -0.05 -0.03 -0.04 2.98 3.04 2jxwA9 TYR 60 HD2 -0.11 0.09 -0.34 -0.04 7.15 6.75 2jxwA9 TYR 60 HE2 -0.07 -0.04 -0.16 -0.04 6.85 6.55 2jxwA9 TYR 61 H 0.42 0.43 0.35 -0.55 8.29 8.94 2jxwA9 TYR 61 HA 0.26 0.23 0.99 -0.75 4.56 5.29 2jxwA9 TYR 61 HB2 0.17 0.02 -0.14 -0.04 3.06 3.07 2jxwA9 TYR 61 HB3 0.10 -0.01 0.01 -0.04 2.98 3.04 2jxwA9 TYR 61 HD2 0.03 -0.06 -0.32 -0.04 7.15 6.77 2jxwA9 TYR 61 HE2 -0.01 0.05 -0.31 -0.04 6.85 6.53 2jxwA9 ASN 62 H -0.95 0.35 0.16 -0.55 8.53 7.55 2jxwA9 ASN 62 HA -0.80 0.34 1.13 -0.75 4.76 4.68 2jxwA9 ASN 62 HB2 -1.98 0.10 0.07 -0.04 2.88 1.03 2jxwA9 ASN 62 HB3 -0.81 -0.23 0.15 -0.04 2.79 1.85 2jxwA9 ASN 62 HD21 -1.34 -0.08 -0.03 -0.04 7.03 5.54 2jxwA9 ASN 62 HD22 -4.34 -0.03 -0.09 -0.04 7.74 3.24 2jxwA9 THR 63 H -0.36 0.33 0.20 -0.55 8.28 7.90 2jxwA9 THR 63 HA -0.07 0.14 0.49 -0.75 4.39 4.20 2jxwA9 THR 63 HB -0.04 0.06 0.02 -0.04 4.32 4.32 2jxwA9 THR 63 HG23 0.05 0.01 -0.05 -0.04 1.22 1.18 2jxwA9 GLU 64 H -0.31 0.02 -0.03 -0.55 8.60 7.73 2jxwA9 GLU 64 HA -0.12 0.13 0.39 -0.75 4.29 3.94 2jxwA9 GLU 64 HB2 -0.20 0.01 0.14 -0.04 2.09 1.99 2jxwA9 GLU 64 HB3 -0.23 -0.14 0.13 -0.04 1.99 1.71 2jxwA9 GLU 64 HG2 -0.09 0.07 -0.11 -0.04 2.34 2.16 2jxwA9 GLU 64 HG3 -0.09 0.02 0.02 -0.04 2.34 2.25 2jxwA9 THR 65 H -0.27 -0.03 -0.06 -0.55 8.28 7.37 2jxwA9 THR 65 HA -0.09 0.18 0.57 -0.75 4.39 4.30 2jxwA9 THR 65 HB -0.11 -0.01 0.05 -0.04 4.32 4.22 2jxwA9 THR 65 HG23 -0.21 -0.04 0.02 -0.04 1.22 0.95 2jxwA9 GLY 66 H -0.36 -0.02 -0.14 -0.55 8.43 7.36 2jxwA9 GLY 66 HA2 -0.31 0.17 0.33 -0.51 4.01 3.68 2jxwA9 GLY 66 HA3 -0.00 0.16 0.64 -0.51 4.01 4.30 2jxwA9 GLU 67 H -0.37 0.02 0.14 -0.55 8.60 7.84 2jxwA9 GLU 67 HA 0.11 0.20 0.96 -0.75 4.29 4.81 2jxwA9 GLU 67 HB2 0.02 0.06 -0.15 -0.04 2.09 1.98 2jxwA9 GLU 67 HB3 0.02 -0.08 0.03 -0.04 1.99 1.91 2jxwA9 GLU 67 HG2 0.13 0.26 -0.13 -0.04 2.34 2.56 2jxwA9 GLU 67 HG3 0.09 -0.01 0.06 -0.04 2.34 2.44 2jxwA9 SER 68 H 0.21 0.15 0.16 -0.55 8.46 8.42 2jxwA9 SER 68 HA 0.34 0.09 0.70 -0.75 4.49 4.86 2jxwA9 SER 68 HB2 0.02 0.04 -0.04 -0.04 3.95 3.93 2jxwA9 SER 68 HB3 0.17 -0.00 0.05 -0.04 3.93 4.11 2jxwA9 ARG 69 H 0.11 0.82 0.49 -0.55 8.46 9.33 2jxwA9 ARG 69 HA 0.15 0.15 0.89 -0.75 4.34 4.77 2jxwA9 ARG 69 HB2 0.32 0.04 -0.10 -0.04 1.90 2.11 2jxwA9 ARG 69 HB3 -0.01 -0.02 0.06 -0.04 1.80 1.79 2jxwA9 ARG 69 HG2 -0.24 0.11 0.03 -0.04 1.67 1.53 2jxwA9 ARG 69 HG3 0.05 -0.23 0.16 -0.04 1.67 1.60 2jxwA9 ARG 69 HD2 0.15 0.08 0.06 -0.04 3.22 3.46 2jxwA9 ARG 69 HD3 0.20 -0.01 -0.05 -0.04 3.22 3.32 2jxwA9 TRP 70 H 0.24 0.18 0.13 -0.55 7.97 7.96 2jxwA9 TRP 70 HA 0.05 0.22 0.94 -0.75 4.62 5.08 2jxwA9 TRP 70 HB2 0.00 -0.00 0.08 -0.04 3.23 3.27 2jxwA9 TRP 70 HB3 -0.02 0.04 0.20 -0.04 3.23 3.41 2jxwA9 TRP 70 HD1 0.04 0.01 -0.18 -0.04 7.22 7.05 2jxwA9 TRP 70 HE1 0.00 0.00 -0.13 -0.04 10.20 10.03 2jxwA9 TRP 70 HE3 0.00 0.06 -0.08 -0.04 7.59 7.54 2jxwA9 TRP 70 HZ2 -0.10 -0.01 -0.08 -0.04 7.44 7.21 2jxwA9 TRP 70 HZ3 0.12 -0.02 -0.25 -0.04 7.13 6.93 2jxwA9 TRP 70 HH2 -0.03 -0.02 -0.10 -0.04 7.19 7.00 2jxwA9 GLU 71 H 0.08 0.14 -0.06 -0.55 8.60 8.22 2jxwA9 GLU 71 HA 0.10 0.17 0.78 -0.75 4.29 4.58 2jxwA9 GLU 71 HB2 -0.02 -0.03 -0.05 -0.04 2.09 1.95 2jxwA9 GLU 71 HB3 0.01 0.06 -0.00 -0.04 1.99 2.02 2jxwA9 GLU 71 HG2 0.08 0.14 -0.14 -0.04 2.34 2.38 2jxwA9 GLU 71 HG3 0.13 -0.25 -0.47 -0.04 2.34 1.70 2jxwA9 LYS 72 H 0.06 0.14 0.07 -0.55 8.42 8.14 2jxwA9 LYS 72 HA -0.10 0.07 0.40 -0.75 4.32 3.93 2jxwA9 LYS 72 HB2 -0.02 -0.03 0.15 -0.04 1.87 1.93 2jxwA9 LYS 72 HB3 -0.06 0.07 0.03 -0.04 1.79 1.79 2jxwA9 LYS 72 HG2 0.10 0.02 0.02 -0.04 1.46 1.55 2jxwA9 LYS 72 HG3 0.27 0.00 -0.01 -0.04 1.46 1.69 2jxwA9 LYS 72 HD2 0.09 -0.01 0.08 -0.04 1.69 1.81 2jxwA9 LYS 72 HD3 0.04 -0.01 0.08 -0.04 1.68 1.75 2jxwA9 LYS 72 HE2 0.09 0.01 0.01 -0.04 2.99 3.07 2jxwA9 LYS 72 HE3 0.07 0.01 0.03 -0.04 2.99 3.06 2jxwA9 PRO 73 HA -0.30 0.07 0.36 -0.51 4.44 4.06 2jxwA9 PRO 73 HB2 -0.52 -0.00 -0.11 -0.04 2.28 1.62 2jxwA9 PRO 73 HB3 -0.94 0.04 0.05 -0.04 2.02 1.14 2jxwA9 PRO 73 HG2 -0.74 -0.02 -0.08 -0.04 2.03 1.15 2jxwA9 PRO 73 HG3 -1.84 0.00 -0.02 -0.04 2.03 0.14 2jxwA9 PRO 73 HD2 -0.84 0.03 0.16 -0.04 3.68 2.99 2jxwA9 PRO 73 HD3 -0.71 0.33 0.26 -0.04 3.65 3.49 2jxwA9 ASP 74 H -0.14 0.12 0.08 -0.55 8.40 7.91 2jxwA9 ASP 74 HA -0.09 0.16 0.68 -0.75 4.63 4.63 2jxwA9 ASP 74 HB2 -0.04 -0.03 0.20 -0.04 2.71 2.79 2jxwA9 ASP 74 HB3 -0.04 0.02 0.06 -0.04 2.70 2.70 2jxwA9 ASP 75 H -0.07 0.27 0.05 -0.55 8.40 8.10 2jxwA9 ASP 75 HA -0.00 0.04 0.30 -0.75 4.63 4.21 2jxwA9 ASP 75 HB2 -0.01 0.06 0.07 -0.04 2.71 2.78 2jxwA9 ASP 75 HB3 -0.06 0.01 -0.00 -0.04 2.70 2.61