============================================================================= 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 15.585 5.754 -8.646 -99.200 -91.000 TRP6 1 1.020 15.303 5.061 -6.408 -99.200 -91.000 HIS 5 0.900 21.510 1.847 -5.530 -99.200 -91.000 TRP 9 1.040 9.944 -0.925 -6.262 -99.200 -91.000 TRP6 9 1.020 7.799 -0.878 -7.241 -99.200 -91.000 HIS 13 0.900 11.131 -8.236 3.893 -99.200 -91.000 TRP 17 1.040 1.481 -4.374 -1.522 -99.200 -91.000 TRP6 17 1.020 0.476 -2.670 -2.808 -99.200 -91.000 HIS 21 0.900 -7.389 -11.781 3.791 -99.200 -91.000 TRP 25 1.040 -9.255 -3.907 0.061 -99.200 -91.000 TRP6 25 1.020 -9.224 -1.552 0.201 -99.200 -91.000 HIS 29 0.900 -16.890 -8.539 0.225 -99.200 -91.000 TRP 33 1.040 -18.567 0.549 2.078 -99.200 -91.000 TRP6 33 1.020 -17.430 2.159 3.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkgA15 TRP 57 H 0.20 0.02 0.06 -0.55 7.97 7.70 2kkgA15 TRP 57 HA -0.09 -0.06 0.17 -0.75 4.62 3.89 2kkgA15 TRP 57 HB2 -0.07 0.00 0.05 -0.04 3.23 3.17 2kkgA15 TRP 57 HB3 -0.09 -0.01 -0.06 -0.04 3.23 3.04 2kkgA15 TRP 57 HD1 -0.09 0.02 0.04 -0.04 7.22 7.15 2kkgA15 TRP 57 HE1 -0.10 0.03 -0.03 -0.04 10.20 10.06 2kkgA15 TRP 57 HE3 -0.06 -0.00 -0.04 -0.04 7.59 7.44 2kkgA15 TRP 57 HZ2 -0.01 -0.07 -0.05 -0.04 7.44 7.28 2kkgA15 TRP 57 HZ3 -0.01 -0.01 -0.00 -0.04 7.13 7.07 2kkgA15 TRP 57 HH2 0.04 -0.09 0.05 -0.04 7.19 7.15 2kkgA15 GLY 58 H -0.75 0.10 0.04 -0.55 8.43 7.27 2kkgA15 GLY 58 HA2 -0.58 0.06 0.35 -0.51 4.01 3.34 2kkgA15 GLY 58 HA3 -0.37 0.08 0.41 -0.51 4.01 3.62 2kkgA15 GLN 59 H -1.57 0.20 0.13 -0.55 8.47 6.69 2kkgA15 GLN 59 HA -0.82 0.08 0.43 -0.75 4.36 3.30 2kkgA15 GLN 59 HB2 -0.24 0.07 0.10 -0.04 2.15 2.03 2kkgA15 GLN 59 HB3 -0.36 0.18 -0.11 -0.04 2.02 1.68 2kkgA15 GLN 59 HG2 -0.46 -0.25 -0.11 -0.04 2.40 1.54 2kkgA15 GLN 59 HG3 -0.13 0.18 -0.25 -0.04 2.39 2.15 2kkgA15 GLN 59 HE21 -0.18 0.02 -0.18 -0.04 6.97 6.59 2kkgA15 GLN 59 HE22 -0.05 0.01 -0.06 -0.04 7.69 7.54 2kkgA15 PRO 60 HA 0.00 0.12 0.42 -0.51 4.44 4.47 2kkgA15 PRO 60 HB2 0.14 -0.18 -0.21 -0.04 2.28 1.99 2kkgA15 PRO 60 HB3 0.34 -0.05 -0.08 -0.04 2.02 2.19 2kkgA15 PRO 60 HG2 0.10 0.08 -0.02 -0.04 2.03 2.15 2kkgA15 PRO 60 HG3 0.30 0.08 -0.01 -0.04 2.03 2.36 2kkgA15 PRO 60 HD2 -0.11 0.16 0.19 -0.04 3.68 3.88 2kkgA15 PRO 60 HD3 -0.08 0.09 0.10 -0.04 3.65 3.71 2kkgA15 HIS 61 H 0.35 0.10 0.21 -0.55 8.41 8.52 2kkgA15 HIS 61 HA 0.22 0.23 0.75 -0.75 4.63 5.08 2kkgA15 HIS 61 HB2 0.47 0.03 0.08 -0.04 3.26 3.81 2kkgA15 HIS 61 HB3 0.22 -0.03 0.10 -0.04 3.20 3.44 2kkgA15 HIS 61 HD2 0.03 -0.01 -0.01 -0.04 6.97 6.94 2kkgA15 HIS 61 HE1 0.03 0.00 0.02 -0.04 7.75 7.76 2kkgA15 GLY 62 H 0.14 -0.12 0.07 -0.55 8.43 7.98 2kkgA15 GLY 62 HA2 0.01 0.16 0.36 -0.51 4.01 4.02 2kkgA15 GLY 62 HA3 -0.08 0.08 0.37 -0.51 4.01 3.87 2kkgA15 GLY 63 H 0.07 0.01 -0.06 -0.55 8.43 7.90 2kkgA15 GLY 63 HA2 -0.01 0.14 0.43 -0.51 4.01 4.06 2kkgA15 GLY 63 HA3 -0.01 0.07 0.42 -0.51 4.01 3.98 2kkgA15 GLY 64 H 0.05 0.22 0.16 -0.55 8.43 8.32 2kkgA15 GLY 64 HA2 0.10 0.11 0.46 -0.51 4.01 4.17 2kkgA15 GLY 64 HA3 -0.16 0.10 0.35 -0.51 4.01 3.79 2kkgA15 TRP 65 H -0.61 0.03 0.07 -0.55 7.97 6.92 2kkgA15 TRP 65 HA -0.10 0.20 0.74 -0.75 4.62 4.71 2kkgA15 TRP 65 HB2 -0.18 0.08 0.01 -0.04 3.23 3.09 2kkgA15 TRP 65 HB3 -0.22 0.09 -0.05 -0.04 3.23 3.01 2kkgA15 TRP 65 HD1 -0.17 -0.08 -0.43 -0.04 7.22 6.50 2kkgA15 TRP 65 HE1 -0.13 0.09 0.01 -0.04 10.20 10.12 2kkgA15 TRP 65 HE3 -0.20 0.06 -0.01 -0.04 7.59 7.40 2kkgA15 TRP 65 HZ2 -0.09 0.05 0.00 -0.04 7.44 7.36 2kkgA15 TRP 65 HZ3 -0.15 0.04 -0.03 -0.04 7.13 6.95 2kkgA15 TRP 65 HH2 -0.08 0.04 -0.02 -0.04 7.19 7.09 2kkgA15 GLY 66 H -0.67 0.11 0.14 -0.55 8.43 7.46 2kkgA15 GLY 66 HA2 -0.35 0.29 0.88 -0.51 4.01 4.32 2kkgA15 GLY 66 HA3 -0.38 0.02 0.32 -0.51 4.01 3.46 2kkgA15 GLN 67 H -0.92 -0.19 -0.03 -0.55 8.47 6.79 2kkgA15 GLN 67 HA -0.66 0.13 0.56 -0.75 4.36 3.64 2kkgA15 GLN 67 HB2 -0.35 0.13 0.10 -0.04 2.15 1.98 2kkgA15 GLN 67 HB3 -0.90 -0.08 0.11 -0.04 2.02 1.10 2kkgA15 GLN 67 HG2 -0.57 -0.33 0.05 -0.04 2.40 1.50 2kkgA15 GLN 67 HG3 -0.30 0.22 -0.26 -0.04 2.39 2.00 2kkgA15 GLN 67 HE21 -0.78 -0.16 0.09 -0.04 6.97 6.08 2kkgA15 GLN 67 HE22 -0.14 0.09 0.08 -0.04 7.69 7.68 2kkgA15 PRO 68 HA 0.03 0.13 0.31 -0.51 4.44 4.40 2kkgA15 PRO 68 HB2 0.10 -0.37 -0.30 -0.04 2.28 1.67 2kkgA15 PRO 68 HB3 0.34 0.03 -0.24 -0.04 2.02 2.11 2kkgA15 PRO 68 HG2 0.05 -0.00 0.06 -0.04 2.03 2.09 2kkgA15 PRO 68 HG3 0.21 0.20 0.12 -0.04 2.03 2.52 2kkgA15 PRO 68 HD2 -0.08 0.06 0.22 -0.04 3.68 3.84 2kkgA15 PRO 68 HD3 0.22 0.12 0.17 -0.04 3.65 4.12 2kkgA15 HIS 69 H 0.10 0.20 0.10 -0.55 8.41 8.26 2kkgA15 HIS 69 HA -0.05 0.21 0.70 -0.75 4.63 4.74 2kkgA15 HIS 69 HB2 -0.05 0.03 0.03 -0.04 3.26 3.23 2kkgA15 HIS 69 HB3 -0.02 0.01 0.02 -0.04 3.20 3.17 2kkgA15 HIS 69 HD2 -0.02 -0.00 0.00 -0.04 6.97 6.90 2kkgA15 HIS 69 HE1 -0.02 -0.00 0.03 -0.04 7.75 7.71 2kkgA15 GLY 70 H 0.06 -0.09 -0.28 -0.55 8.43 7.59 2kkgA15 GLY 70 HA2 0.01 0.09 0.25 -0.51 4.01 3.85 2kkgA15 GLY 70 HA3 -0.03 0.10 0.45 -0.51 4.01 4.02 2kkgA15 GLY 71 H 0.04 0.09 -0.07 -0.55 8.43 7.95 2kkgA15 GLY 71 HA2 0.01 0.07 0.32 -0.51 4.01 3.90 2kkgA15 GLY 71 HA3 0.01 0.16 0.76 -0.51 4.01 4.43 2kkgA15 GLY 72 H 0.03 0.21 0.03 -0.55 8.43 8.16 2kkgA15 GLY 72 HA2 0.13 0.19 0.82 -0.51 4.01 4.64 2kkgA15 GLY 72 HA3 -0.11 0.07 0.30 -0.51 4.01 3.75 2kkgA15 TRP 73 H -0.56 0.05 0.06 -0.55 7.97 6.97 2kkgA15 TRP 73 HA -0.08 0.19 0.72 -0.75 4.62 4.69 2kkgA15 TRP 73 HB2 -0.11 0.04 0.05 -0.04 3.23 3.18 2kkgA15 TRP 73 HB3 -0.09 0.11 -0.02 -0.04 3.23 3.20 2kkgA15 TRP 73 HD1 -0.10 -0.06 -0.41 -0.04 7.22 6.61 2kkgA15 TRP 73 HE1 -0.12 0.04 0.07 -0.04 10.20 10.15 2kkgA15 TRP 73 HE3 -0.11 0.06 0.06 -0.04 7.59 7.55 2kkgA15 TRP 73 HZ2 -0.07 0.02 0.03 -0.04 7.44 7.37 2kkgA15 TRP 73 HZ3 -0.06 0.02 0.02 -0.04 7.13 7.07 2kkgA15 TRP 73 HH2 -0.02 0.02 0.02 -0.04 7.19 7.16 2kkgA15 GLY 74 H -0.62 0.06 0.20 -0.55 8.43 7.53 2kkgA15 GLY 74 HA2 -0.36 0.25 0.86 -0.51 4.01 4.25 2kkgA15 GLY 74 HA3 -0.35 0.01 0.31 -0.51 4.01 3.48 2kkgA15 GLN 75 H -1.14 -0.18 0.11 -0.55 8.47 6.71 2kkgA15 GLN 75 HA -0.49 0.08 0.43 -0.75 4.36 3.63 2kkgA15 GLN 75 HB2 -0.33 0.11 0.10 -0.04 2.15 1.98 2kkgA15 GLN 75 HB3 -0.78 -0.05 0.14 -0.04 2.02 1.28 2kkgA15 GLN 75 HG2 -0.71 -0.36 0.08 -0.04 2.40 1.36 2kkgA15 GLN 75 HG3 -0.31 0.26 -0.22 -0.04 2.39 2.08 2kkgA15 GLN 75 HE21 -0.99 -0.25 0.13 -0.04 6.97 5.82 2kkgA15 GLN 75 HE22 -0.07 0.09 0.09 -0.04 7.69 7.75 2kkgA15 PRO 76 HA -0.14 0.14 0.35 -0.51 4.44 4.27 2kkgA15 PRO 76 HB2 -0.06 -0.08 -0.06 -0.04 2.28 2.04 2kkgA15 PRO 76 HB3 0.20 0.04 0.05 -0.04 2.02 2.28 2kkgA15 PRO 76 HG2 -0.03 0.11 0.00 -0.04 2.03 2.07 2kkgA15 PRO 76 HG3 0.08 -0.00 0.09 -0.04 2.03 2.16 2kkgA15 PRO 76 HD2 -0.11 0.09 0.20 -0.04 3.68 3.81 2kkgA15 PRO 76 HD3 0.13 0.12 0.17 -0.04 3.65 4.04 2kkgA15 HIS 77 H -0.54 0.11 0.16 -0.55 8.41 7.60 2kkgA15 HIS 77 HA -0.05 0.22 0.76 -0.75 4.63 4.80 2kkgA15 HIS 77 HB2 -0.03 0.03 0.03 -0.04 3.26 3.25 2kkgA15 HIS 77 HB3 -0.05 0.04 0.01 -0.04 3.20 3.15 2kkgA15 HIS 77 HD2 -0.03 0.05 0.01 -0.04 6.97 6.95 2kkgA15 HIS 77 HE1 0.02 0.03 0.00 -0.04 7.75 7.75 2kkgA15 GLY 78 H -0.35 -0.10 0.10 -0.55 8.43 7.54 2kkgA15 GLY 78 HA2 0.07 0.26 0.94 -0.51 4.01 4.77 2kkgA15 GLY 78 HA3 0.12 0.03 0.28 -0.51 4.01 3.93 2kkgA15 GLY 79 H -0.12 0.04 0.03 -0.55 8.43 7.84 2kkgA15 GLY 79 HA2 -0.05 0.06 0.44 -0.51 4.01 3.95 2kkgA15 GLY 79 HA3 -0.02 0.09 0.36 -0.51 4.01 3.93 2kkgA15 GLY 80 H -0.04 0.09 0.07 -0.55 8.43 8.00 2kkgA15 GLY 80 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 2kkgA15 GLY 80 HA3 -0.27 0.18 0.44 -0.51 4.01 3.84 2kkgA15 TRP 81 H -0.58 0.01 0.08 -0.55 7.97 6.93 2kkgA15 TRP 81 HA -0.11 0.19 0.71 -0.75 4.62 4.66 2kkgA15 TRP 81 HB2 -0.12 0.05 0.05 -0.04 3.23 3.17 2kkgA15 TRP 81 HB3 -0.14 0.11 0.00 -0.04 3.23 3.16 2kkgA15 TRP 81 HD1 -0.17 -0.10 -0.39 -0.04 7.22 6.51 2kkgA15 TRP 81 HE1 -0.15 0.01 0.03 -0.04 10.20 10.05 2kkgA15 TRP 81 HE3 -0.13 0.07 0.05 -0.04 7.59 7.54 2kkgA15 TRP 81 HZ2 -0.08 0.01 0.01 -0.04 7.44 7.34 2kkgA15 TRP 81 HZ3 -0.09 0.03 0.01 -0.04 7.13 7.04 2kkgA15 TRP 81 HH2 -0.05 0.02 0.01 -0.04 7.19 7.13 2kkgA15 GLY 82 H -0.72 0.04 0.20 -0.55 8.43 7.40 2kkgA15 GLY 82 HA2 -0.33 0.26 0.88 -0.51 4.01 4.32 2kkgA15 GLY 82 HA3 -0.41 0.01 0.31 -0.51 4.01 3.41 2kkgA15 GLN 83 H -1.19 -0.19 0.11 -0.55 8.47 6.66 2kkgA15 GLN 83 HA -0.54 0.07 0.39 -0.75 4.36 3.52 2kkgA15 GLN 83 HB2 -0.35 0.11 0.09 -0.04 2.15 1.96 2kkgA15 GLN 83 HB3 -0.80 -0.05 0.13 -0.04 2.02 1.25 2kkgA15 GLN 83 HG2 -0.72 -0.32 0.05 -0.04 2.40 1.37 2kkgA15 GLN 83 HG3 -0.42 0.23 -0.28 -0.04 2.39 1.88 2kkgA15 GLN 83 HE21 -0.23 0.12 -0.03 -0.04 6.97 6.79 2kkgA15 GLN 83 HE22 -0.17 -0.01 -0.00 -0.04 7.69 7.47 2kkgA15 PRO 84 HA 0.14 0.15 0.37 -0.51 4.44 4.59 2kkgA15 PRO 84 HB2 0.11 -0.07 -0.07 -0.04 2.28 2.21 2kkgA15 PRO 84 HB3 0.37 0.02 0.04 -0.04 2.02 2.41 2kkgA15 PRO 84 HG2 0.04 0.10 0.06 -0.04 2.03 2.18 2kkgA15 PRO 84 HG3 0.19 -0.01 0.10 -0.04 2.03 2.27 2kkgA15 PRO 84 HD2 -0.07 0.08 0.20 -0.04 3.68 3.85 2kkgA15 PRO 84 HD3 0.23 0.11 0.17 -0.04 3.65 4.12 2kkgA15 HIS 85 H 0.21 0.14 0.17 -0.55 8.41 8.38 2kkgA15 HIS 85 HA -0.06 0.19 0.70 -0.75 4.63 4.71 2kkgA15 HIS 85 HB2 -0.02 -0.04 0.10 -0.04 3.26 3.26 2kkgA15 HIS 85 HB3 -0.03 0.02 0.02 -0.04 3.20 3.17 2kkgA15 HIS 85 HD2 -0.13 0.11 -0.09 -0.04 6.97 6.82 2kkgA15 HIS 85 HE1 -0.06 0.13 0.03 -0.04 7.75 7.80 2kkgA15 GLY 86 H 0.10 -0.09 0.09 -0.55 8.43 7.98 2kkgA15 GLY 86 HA2 0.03 0.26 0.93 -0.51 4.01 4.72 2kkgA15 GLY 86 HA3 0.04 0.03 0.28 -0.51 4.01 3.85 2kkgA15 GLY 87 H 0.07 0.02 0.03 -0.55 8.43 8.00 2kkgA15 GLY 87 HA2 0.03 0.03 0.42 -0.51 4.01 3.98 2kkgA15 GLY 87 HA3 0.02 0.09 0.38 -0.51 4.01 3.99 2kkgA15 GLY 88 H 0.09 0.10 0.09 -0.55 8.43 8.16 2kkgA15 GLY 88 HA2 0.11 0.01 0.37 -0.51 4.01 4.00 2kkgA15 GLY 88 HA3 -0.06 0.11 0.39 -0.51 4.01 3.93 2kkgA15 TRP 89 H -0.48 -0.04 0.11 -0.55 7.97 7.01 2kkgA15 TRP 89 HA -0.02 0.21 0.75 -0.75 4.62 4.81 2kkgA15 TRP 89 HB2 -0.02 0.06 0.06 -0.04 3.23 3.28 2kkgA15 TRP 89 HB3 -0.03 0.13 0.00 -0.04 3.23 3.29 2kkgA15 TRP 89 HD1 -0.05 -0.10 -0.39 -0.04 7.22 6.64 2kkgA15 TRP 89 HE1 -0.07 -0.00 0.02 -0.04 10.20 10.11 2kkgA15 TRP 89 HE3 -0.01 0.08 0.01 -0.04 7.59 7.63 2kkgA15 TRP 89 HZ2 -0.04 0.00 -0.01 -0.04 7.44 7.35 2kkgA15 TRP 89 HZ3 0.01 0.05 -0.04 -0.04 7.13 7.10 2kkgA15 TRP 89 HH2 0.00 0.02 -0.03 -0.04 7.19 7.15 2kkgA15 GLY 90 H -0.50 0.08 0.16 -0.55 8.43 7.63 2kkgA15 GLY 90 HA2 -0.08 0.28 0.86 -0.51 4.01 4.57 2kkgA15 GLY 90 HA3 0.03 0.04 0.35 -0.51 4.01 3.91 2kkgA15 GLN 91 H -0.86 -0.13 0.01 -0.55 8.47 6.94 2kkgA15 GLN 91 HA -0.46 0.21 0.44 -0.75 4.36 3.80 2kkgA15 GLN 91 HB2 -0.39 0.08 0.08 -0.04 2.15 1.89 2kkgA15 GLN 91 HB3 -1.00 0.02 0.07 -0.04 2.02 1.07 2kkgA15 GLN 91 HG2 -1.03 -0.24 0.14 -0.04 2.40 1.22 2kkgA15 GLN 91 HG3 -0.40 0.08 0.05 -0.04 2.39 2.08 2kkgA15 GLN 91 HE21 -0.18 0.02 0.02 -0.04 6.97 6.78 2kkgA15 GLN 91 HE22 -0.10 0.04 0.02 -0.04 7.69 7.61