============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 1 1.040 14.550 0.585 -9.679 -99.200 -91.000 TRP6 1 1.020 12.822 1.740 -10.794 -99.200 -91.000 HIS 5 0.900 19.253 5.919 -0.130 -99.200 -91.000 TRP 9 1.040 10.913 0.058 -4.575 -99.200 -91.000 TRP6 9 1.020 9.510 -0.001 -6.471 -99.200 -91.000 HIS 13 0.900 10.342 -6.822 4.633 -99.200 -91.000 TRP 17 1.040 1.100 -4.013 -1.523 -99.200 -91.000 TRP6 17 1.020 -0.093 -2.207 -2.461 -99.200 -91.000 HIS 21 0.900 -3.593 -14.423 0.994 -99.200 -91.000 TRP 25 1.040 -9.185 -4.307 -0.136 -99.200 -91.000 TRP6 25 1.020 -9.085 -1.968 0.149 -99.200 -91.000 HIS 29 0.900 -17.864 -9.188 0.351 -99.200 -91.000 TRP 33 1.040 -19.043 0.257 3.262 -99.200 -91.000 TRP6 33 1.020 -18.186 1.834 4.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkgA19 TRP 57 H 0.19 0.24 0.13 -0.55 7.97 7.99 2kkgA19 TRP 57 HA -0.08 -0.08 0.20 -0.75 4.62 3.91 2kkgA19 TRP 57 HB2 -0.04 0.03 0.05 -0.04 3.23 3.23 2kkgA19 TRP 57 HB3 -0.04 0.03 -0.03 -0.04 3.23 3.14 2kkgA19 TRP 57 HD1 -0.03 0.07 -0.02 -0.04 7.22 7.20 2kkgA19 TRP 57 HE1 -0.18 0.01 -0.01 -0.04 10.20 9.98 2kkgA19 TRP 57 HE3 -0.09 0.06 0.06 -0.04 7.59 7.58 2kkgA19 TRP 57 HZ2 -0.91 -0.01 -0.01 -0.04 7.44 6.48 2kkgA19 TRP 57 HZ3 -0.10 0.04 0.02 -0.04 7.13 7.05 2kkgA19 TRP 57 HH2 -0.20 0.03 0.01 -0.04 7.19 6.98 2kkgA19 GLY 58 H -1.39 0.10 0.08 -0.55 8.43 6.67 2kkgA19 GLY 58 HA2 -0.34 0.11 0.45 -0.51 4.01 3.72 2kkgA19 GLY 58 HA3 -0.73 0.00 0.31 -0.51 4.01 3.09 2kkgA19 GLN 59 H -1.24 -0.12 -0.24 -0.55 8.47 6.33 2kkgA19 GLN 59 HA 0.06 -0.05 0.28 -0.75 4.36 3.89 2kkgA19 GLN 59 HB2 0.08 -0.01 0.05 -0.04 2.15 2.23 2kkgA19 GLN 59 HB3 0.07 -0.04 -0.22 -0.04 2.02 1.79 2kkgA19 GLN 59 HG2 -0.08 0.06 -0.30 -0.04 2.40 2.04 2kkgA19 GLN 59 HG3 -0.10 0.06 -0.12 -0.04 2.39 2.19 2kkgA19 GLN 59 HE21 -0.04 0.21 -0.02 -0.04 6.97 7.08 2kkgA19 GLN 59 HE22 -0.05 -0.08 -0.00 -0.04 7.69 7.52 2kkgA19 PRO 60 HA 0.09 0.09 0.37 -0.51 4.44 4.48 2kkgA19 PRO 60 HB2 0.14 -0.16 0.00 -0.04 2.28 2.22 2kkgA19 PRO 60 HB3 0.43 0.00 -0.01 -0.04 2.02 2.39 2kkgA19 PRO 60 HG2 0.12 0.11 0.12 -0.04 2.03 2.34 2kkgA19 PRO 60 HG3 0.26 -0.01 0.13 -0.04 2.03 2.38 2kkgA19 PRO 60 HD2 0.16 0.15 0.20 -0.04 3.68 4.15 2kkgA19 PRO 60 HD3 0.40 0.06 0.13 -0.04 3.65 4.20 2kkgA19 HIS 61 H 0.11 0.13 0.18 -0.55 8.41 8.29 2kkgA19 HIS 61 HA -0.01 0.24 0.82 -0.75 4.63 4.92 2kkgA19 HIS 61 HB2 -0.05 0.00 0.12 -0.04 3.26 3.29 2kkgA19 HIS 61 HB3 -0.03 0.01 -0.03 -0.04 3.20 3.11 2kkgA19 HIS 61 HD2 -0.09 0.11 -0.02 -0.04 6.97 6.93 2kkgA19 HIS 61 HE1 -0.03 -0.02 0.02 -0.04 7.75 7.68 2kkgA19 GLY 62 H 0.09 0.05 0.04 -0.55 8.43 8.06 2kkgA19 GLY 62 HA2 0.03 0.24 0.85 -0.51 4.01 4.62 2kkgA19 GLY 62 HA3 0.03 0.03 0.33 -0.51 4.01 3.89 2kkgA19 GLY 63 H 0.05 0.02 -0.29 -0.55 8.43 7.66 2kkgA19 GLY 63 HA2 0.04 -0.05 0.32 -0.51 4.01 3.82 2kkgA19 GLY 63 HA3 -0.02 0.22 0.77 -0.51 4.01 4.48 2kkgA19 GLY 64 H 0.12 0.06 0.11 -0.55 8.43 8.17 2kkgA19 GLY 64 HA2 0.19 -0.02 0.34 -0.51 4.01 4.01 2kkgA19 GLY 64 HA3 -0.04 0.15 0.33 -0.51 4.01 3.94 2kkgA19 TRP 65 H -0.48 -0.03 0.08 -0.55 7.97 6.99 2kkgA19 TRP 65 HA -0.07 0.24 0.71 -0.75 4.62 4.75 2kkgA19 TRP 65 HB2 -0.06 0.06 0.03 -0.04 3.23 3.21 2kkgA19 TRP 65 HB3 -0.05 0.10 -0.04 -0.04 3.23 3.19 2kkgA19 TRP 65 HD1 0.03 -0.05 -0.45 -0.04 7.22 6.71 2kkgA19 TRP 65 HE1 0.23 0.04 -0.02 -0.04 10.20 10.41 2kkgA19 TRP 65 HE3 0.00 0.08 0.01 -0.04 7.59 7.64 2kkgA19 TRP 65 HZ2 0.30 0.03 -0.01 -0.04 7.44 7.72 2kkgA19 TRP 65 HZ3 0.12 0.05 -0.02 -0.04 7.13 7.25 2kkgA19 TRP 65 HH2 0.21 0.04 -0.01 -0.04 7.19 7.38 2kkgA19 GLY 66 H -0.53 0.09 0.14 -0.55 8.43 7.58 2kkgA19 GLY 66 HA2 -0.37 0.29 0.87 -0.51 4.01 4.29 2kkgA19 GLY 66 HA3 -0.24 0.01 0.34 -0.51 4.01 3.61 2kkgA19 GLN 67 H -0.75 -0.14 -0.05 -0.55 8.47 6.98 2kkgA19 GLN 67 HA -0.43 0.19 0.80 -0.75 4.36 4.17 2kkgA19 GLN 67 HB2 -0.29 0.10 0.10 -0.04 2.15 2.02 2kkgA19 GLN 67 HB3 -0.75 -0.07 0.05 -0.04 2.02 1.21 2kkgA19 GLN 67 HG2 -0.59 -0.32 0.09 -0.04 2.40 1.54 2kkgA19 GLN 67 HG3 -0.23 0.27 -0.18 -0.04 2.39 2.21 2kkgA19 GLN 67 HE21 -0.12 -0.11 0.08 -0.04 6.97 6.78 2kkgA19 GLN 67 HE22 0.05 0.04 0.04 -0.04 7.69 7.78 2kkgA19 PRO 68 HA 0.03 0.14 0.29 -0.51 4.44 4.40 2kkgA19 PRO 68 HB2 0.07 -0.19 -0.03 -0.04 2.28 2.09 2kkgA19 PRO 68 HB3 0.32 0.06 -0.04 -0.04 2.02 2.32 2kkgA19 PRO 68 HG2 0.02 0.08 0.06 -0.04 2.03 2.15 2kkgA19 PRO 68 HG3 0.14 -0.01 0.12 -0.04 2.03 2.24 2kkgA19 PRO 68 HD2 -0.08 0.09 0.22 -0.04 3.68 3.87 2kkgA19 PRO 68 HD3 0.15 0.16 0.18 -0.04 3.65 4.09 2kkgA19 HIS 69 H 0.09 0.15 0.15 -0.55 8.41 8.26 2kkgA19 HIS 69 HA -0.05 0.22 0.87 -0.75 4.63 4.92 2kkgA19 HIS 69 HB2 -0.05 0.05 -0.00 -0.04 3.26 3.22 2kkgA19 HIS 69 HB3 -0.02 0.02 0.01 -0.04 3.20 3.16 2kkgA19 HIS 69 HD2 -0.04 -0.00 -0.01 -0.04 6.97 6.88 2kkgA19 HIS 69 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 2kkgA19 GLY 70 H 0.05 0.04 0.07 -0.55 8.43 8.04 2kkgA19 GLY 70 HA2 -0.08 0.22 0.81 -0.51 4.01 4.46 2kkgA19 GLY 70 HA3 -0.03 0.05 0.33 -0.51 4.01 3.85 2kkgA19 GLY 71 H -0.01 -0.03 -0.18 -0.55 8.43 7.66 2kkgA19 GLY 71 HA2 -0.05 -0.06 0.33 -0.51 4.01 3.72 2kkgA19 GLY 71 HA3 -0.09 0.25 0.86 -0.51 4.01 4.53 2kkgA19 GLY 72 H 0.01 0.04 0.11 -0.55 8.43 8.05 2kkgA19 GLY 72 HA2 0.04 -0.01 0.34 -0.51 4.01 3.87 2kkgA19 GLY 72 HA3 -0.17 0.15 0.31 -0.51 4.01 3.79 2kkgA19 TRP 73 H -0.60 -0.00 0.06 -0.55 7.97 6.88 2kkgA19 TRP 73 HA -0.10 0.23 0.71 -0.75 4.62 4.70 2kkgA19 TRP 73 HB2 -0.12 0.06 0.03 -0.04 3.23 3.14 2kkgA19 TRP 73 HB3 -0.10 0.09 -0.06 -0.04 3.23 3.12 2kkgA19 TRP 73 HD1 -0.11 -0.10 -0.42 -0.04 7.22 6.56 2kkgA19 TRP 73 HE1 -0.10 0.02 0.04 -0.04 10.20 10.12 2kkgA19 TRP 73 HE3 -0.14 0.07 0.04 -0.04 7.59 7.51 2kkgA19 TRP 73 HZ2 -0.06 0.02 0.04 -0.04 7.44 7.40 2kkgA19 TRP 73 HZ3 -0.09 0.03 0.01 -0.04 7.13 7.04 2kkgA19 TRP 73 HH2 -0.04 0.02 0.02 -0.04 7.19 7.15 2kkgA19 GLY 74 H -0.64 0.03 0.18 -0.55 8.43 7.46 2kkgA19 GLY 74 HA2 -0.38 0.26 0.86 -0.51 4.01 4.24 2kkgA19 GLY 74 HA3 -0.44 0.00 0.30 -0.51 4.01 3.36 2kkgA19 GLN 75 H -1.22 -0.19 0.09 -0.55 8.47 6.61 2kkgA19 GLN 75 HA -0.59 0.07 0.38 -0.75 4.36 3.46 2kkgA19 GLN 75 HB2 -0.34 0.12 0.08 -0.04 2.15 1.97 2kkgA19 GLN 75 HB3 -0.84 -0.06 0.13 -0.04 2.02 1.22 2kkgA19 GLN 75 HG2 -0.69 -0.30 0.02 -0.04 2.40 1.39 2kkgA19 GLN 75 HG3 -0.32 0.22 -0.29 -0.04 2.39 1.96 2kkgA19 GLN 75 HE21 -0.17 0.14 -0.03 -0.04 6.97 6.86 2kkgA19 GLN 75 HE22 -0.12 -0.01 0.01 -0.04 7.69 7.52 2kkgA19 PRO 76 HA 0.06 0.15 0.36 -0.51 4.44 4.51 2kkgA19 PRO 76 HB2 0.10 -0.07 -0.09 -0.04 2.28 2.18 2kkgA19 PRO 76 HB3 0.35 0.02 0.02 -0.04 2.02 2.36 2kkgA19 PRO 76 HG2 0.04 0.09 0.05 -0.04 2.03 2.17 2kkgA19 PRO 76 HG3 0.18 -0.00 0.09 -0.04 2.03 2.26 2kkgA19 PRO 76 HD2 -0.08 0.08 0.20 -0.04 3.68 3.83 2kkgA19 PRO 76 HD3 0.20 0.12 0.16 -0.04 3.65 4.09 2kkgA19 HIS 77 H 0.10 0.15 0.16 -0.55 8.41 8.28 2kkgA19 HIS 77 HA -0.05 0.18 0.67 -0.75 4.63 4.67 2kkgA19 HIS 77 HB2 -0.05 0.07 0.02 -0.04 3.26 3.27 2kkgA19 HIS 77 HB3 -0.02 -0.03 0.06 -0.04 3.20 3.17 2kkgA19 HIS 77 HD2 -0.02 0.01 -0.02 -0.04 6.97 6.89 2kkgA19 HIS 77 HE1 -0.02 -0.02 0.00 -0.04 7.75 7.67 2kkgA19 GLY 78 H 0.06 -0.09 0.07 -0.55 8.43 7.93 2kkgA19 GLY 78 HA2 -0.05 0.25 0.93 -0.51 4.01 4.63 2kkgA19 GLY 78 HA3 -0.05 0.03 0.27 -0.51 4.01 3.75 2kkgA19 GLY 79 H 0.04 0.02 0.02 -0.55 8.43 7.96 2kkgA19 GLY 79 HA2 -0.01 0.03 0.42 -0.51 4.01 3.94 2kkgA19 GLY 79 HA3 -0.02 0.09 0.37 -0.51 4.01 3.94 2kkgA19 GLY 80 H 0.05 0.09 0.07 -0.55 8.43 8.10 2kkgA19 GLY 80 HA2 0.08 0.00 0.35 -0.51 4.01 3.93 2kkgA19 GLY 80 HA3 -0.12 0.15 0.34 -0.51 4.01 3.88 2kkgA19 TRP 81 H -0.50 -0.00 0.09 -0.55 7.97 7.01 2kkgA19 TRP 81 HA -0.03 0.21 0.73 -0.75 4.62 4.78 2kkgA19 TRP 81 HB2 -0.06 0.04 0.06 -0.04 3.23 3.22 2kkgA19 TRP 81 HB3 -0.06 0.13 -0.00 -0.04 3.23 3.25 2kkgA19 TRP 81 HD1 -0.08 -0.10 -0.40 -0.04 7.22 6.61 2kkgA19 TRP 81 HE1 -0.09 0.00 0.02 -0.04 10.20 10.09 2kkgA19 TRP 81 HE3 -0.07 0.07 0.05 -0.04 7.59 7.61 2kkgA19 TRP 81 HZ2 -0.04 0.01 -0.00 -0.04 7.44 7.36 2kkgA19 TRP 81 HZ3 -0.03 0.03 0.01 -0.04 7.13 7.10 2kkgA19 TRP 81 HH2 -0.01 0.02 0.00 -0.04 7.19 7.16 2kkgA19 GLY 82 H -0.59 0.04 0.20 -0.55 8.43 7.54 2kkgA19 GLY 82 HA2 -0.23 0.25 0.88 -0.51 4.01 4.41 2kkgA19 GLY 82 HA3 -0.23 0.01 0.31 -0.51 4.01 3.59 2kkgA19 GLN 83 H -1.06 -0.19 0.11 -0.55 8.47 6.79 2kkgA19 GLN 83 HA -0.36 0.07 0.39 -0.75 4.36 3.71 2kkgA19 GLN 83 HB2 -0.27 0.11 0.08 -0.04 2.15 2.03 2kkgA19 GLN 83 HB3 -0.73 -0.06 0.13 -0.04 2.02 1.32 2kkgA19 GLN 83 HG2 -0.61 -0.33 0.06 -0.04 2.40 1.48 2kkgA19 GLN 83 HG3 -0.27 0.28 -0.22 -0.04 2.39 2.13 2kkgA19 GLN 83 HE21 -0.23 -0.07 0.04 -0.04 6.97 6.67 2kkgA19 GLN 83 HE22 -0.10 0.03 0.03 -0.04 7.69 7.61 2kkgA19 PRO 84 HA 0.12 0.13 0.36 -0.51 4.44 4.54 2kkgA19 PRO 84 HB2 0.13 -0.33 -0.21 -0.04 2.28 1.82 2kkgA19 PRO 84 HB3 0.39 -0.05 -0.12 -0.04 2.02 2.19 2kkgA19 PRO 84 HG2 0.05 0.06 -0.13 -0.04 2.03 1.97 2kkgA19 PRO 84 HG3 0.18 0.20 -0.15 -0.04 2.03 2.21 2kkgA19 PRO 84 HD2 -0.04 0.07 0.16 -0.04 3.68 3.83 2kkgA19 PRO 84 HD3 0.18 0.12 0.13 -0.04 3.65 4.04 2kkgA19 HIS 85 H 0.18 0.12 0.21 -0.55 8.41 8.37 2kkgA19 HIS 85 HA -0.03 0.23 0.73 -0.75 4.63 4.80 2kkgA19 HIS 85 HB2 -0.00 -0.05 0.13 -0.04 3.26 3.31 2kkgA19 HIS 85 HB3 -0.01 0.03 0.01 -0.04 3.20 3.18 2kkgA19 HIS 85 HD2 -0.08 0.09 -0.29 -0.04 6.97 6.65 2kkgA19 HIS 85 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.66 2kkgA19 GLY 86 H 0.11 -0.10 0.16 -0.55 8.43 8.05 2kkgA19 GLY 86 HA2 0.04 0.29 0.92 -0.51 4.01 4.75 2kkgA19 GLY 86 HA3 0.05 0.02 0.30 -0.51 4.01 3.87 2kkgA19 GLY 87 H 0.07 -0.13 0.10 -0.55 8.43 7.92 2kkgA19 GLY 87 HA2 0.03 0.12 0.31 -0.51 4.01 3.96 2kkgA19 GLY 87 HA3 0.02 0.12 0.39 -0.51 4.01 4.02 2kkgA19 GLY 88 H 0.07 0.08 0.19 -0.55 8.43 8.23 2kkgA19 GLY 88 HA2 0.15 0.20 0.61 -0.51 4.01 4.45 2kkgA19 GLY 88 HA3 -0.08 0.03 0.34 -0.51 4.01 3.79 2kkgA19 TRP 89 H -0.49 -0.01 0.09 -0.55 7.97 7.02 2kkgA19 TRP 89 HA -0.03 0.20 0.78 -0.75 4.62 4.82 2kkgA19 TRP 89 HB2 -0.03 0.08 0.06 -0.04 3.23 3.31 2kkgA19 TRP 89 HB3 -0.04 0.14 0.04 -0.04 3.23 3.33 2kkgA19 TRP 89 HD1 -0.04 -0.09 -0.40 -0.04 7.22 6.65 2kkgA19 TRP 89 HE1 -0.05 0.05 0.01 -0.04 10.20 10.17 2kkgA19 TRP 89 HE3 -0.01 0.07 0.01 -0.04 7.59 7.61 2kkgA19 TRP 89 HZ2 -0.02 0.02 -0.00 -0.04 7.44 7.40 2kkgA19 TRP 89 HZ3 -0.00 0.06 -0.04 -0.04 7.13 7.11 2kkgA19 TRP 89 HH2 0.00 0.03 -0.02 -0.04 7.19 7.17 2kkgA19 GLY 90 H -0.47 0.12 0.16 -0.55 8.43 7.70 2kkgA19 GLY 90 HA2 -0.08 0.26 0.86 -0.51 4.01 4.53 2kkgA19 GLY 90 HA3 0.03 0.09 0.34 -0.51 4.01 3.96 2kkgA19 GLN 91 H -0.88 -0.12 0.01 -0.55 8.47 6.94 2kkgA19 GLN 91 HA -0.47 0.21 0.40 -0.75 4.36 3.74 2kkgA19 GLN 91 HB2 -0.38 0.09 0.09 -0.04 2.15 1.90 2kkgA19 GLN 91 HB3 -1.00 0.02 0.08 -0.04 2.02 1.08 2kkgA19 GLN 91 HG2 -0.98 -0.26 0.14 -0.04 2.40 1.25 2kkgA19 GLN 91 HG3 -0.40 0.06 0.05 -0.04 2.39 2.06 2kkgA19 GLN 91 HE21 -0.29 -0.20 0.18 -0.04 6.97 6.62 2kkgA19 GLN 91 HE22 -0.07 0.11 0.10 -0.04 7.69 7.79