============================================================================= 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 11.849 1.150 -13.342 -99.200 -91.000 TRP6 1 1.020 11.100 -0.995 -12.708 -99.200 -91.000 HIS 5 0.900 19.092 3.793 -7.016 -99.200 -91.000 TRP 9 1.040 10.169 -1.281 -6.558 -99.200 -91.000 TRP6 9 1.020 8.160 -1.371 -7.793 -99.200 -91.000 HIS 13 0.900 11.226 -7.845 3.923 -99.200 -91.000 TRP 17 1.040 1.466 -4.370 -1.313 -99.200 -91.000 TRP6 17 1.020 0.309 -2.626 -2.403 -99.200 -91.000 HIS 21 0.900 -5.213 -14.408 2.366 -99.200 -91.000 TRP 25 1.040 -8.784 -3.723 -0.282 -99.200 -91.000 TRP6 25 1.020 -8.365 -1.407 -0.107 -99.200 -91.000 HIS 29 0.900 -18.292 -6.132 -0.715 -99.200 -91.000 TRP 33 1.040 -16.508 2.941 1.024 -99.200 -91.000 TRP6 33 1.020 -14.973 4.036 2.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkgA12 TRP 57 H 0.17 0.04 0.07 -0.55 7.97 7.70 2kkgA12 TRP 57 HA -0.15 -0.03 0.15 -0.75 4.62 3.83 2kkgA12 TRP 57 HB2 -0.36 -0.17 0.11 -0.04 3.23 2.77 2kkgA12 TRP 57 HB3 -0.19 0.03 0.05 -0.04 3.23 3.09 2kkgA12 TRP 57 HD1 -0.12 0.05 -0.18 -0.04 7.22 6.93 2kkgA12 TRP 57 HE1 -0.08 0.05 -0.12 -0.04 10.20 10.01 2kkgA12 TRP 57 HE3 -0.47 -0.01 0.02 -0.04 7.59 7.08 2kkgA12 TRP 57 HZ2 -0.03 0.04 -0.02 -0.04 7.44 7.39 2kkgA12 TRP 57 HZ3 0.07 -0.01 0.02 -0.04 7.13 7.17 2kkgA12 TRP 57 HH2 0.08 0.02 0.01 -0.04 7.19 7.26 2kkgA12 GLY 58 H -0.29 0.03 0.10 -0.55 8.43 7.73 2kkgA12 GLY 58 HA2 -0.22 0.21 0.75 -0.51 4.01 4.25 2kkgA12 GLY 58 HA3 -0.34 0.01 0.31 -0.51 4.01 3.47 2kkgA12 GLN 59 H -1.36 -0.15 -0.01 -0.55 8.47 6.40 2kkgA12 GLN 59 HA -1.85 -0.04 0.30 -0.75 4.36 2.02 2kkgA12 GLN 59 HB2 -0.80 0.01 0.03 -0.04 2.15 1.36 2kkgA12 GLN 59 HB3 -1.56 -0.08 -0.28 -0.04 2.02 0.07 2kkgA12 GLN 59 HG2 -0.27 0.11 -0.11 -0.04 2.40 2.10 2kkgA12 GLN 59 HG3 -0.12 -0.01 -0.14 -0.04 2.39 2.07 2kkgA12 GLN 59 HE21 0.12 -0.02 -0.03 -0.04 6.97 7.00 2kkgA12 GLN 59 HE22 0.06 -0.07 -0.04 -0.04 7.69 7.60 2kkgA12 PRO 60 HA -0.06 0.13 0.39 -0.51 4.44 4.38 2kkgA12 PRO 60 HB2 0.05 -0.26 -0.25 -0.04 2.28 1.79 2kkgA12 PRO 60 HB3 0.27 -0.06 -0.21 -0.04 2.02 1.98 2kkgA12 PRO 60 HG2 0.02 0.07 0.09 -0.04 2.03 2.16 2kkgA12 PRO 60 HG3 0.22 0.08 0.05 -0.04 2.03 2.34 2kkgA12 PRO 60 HD2 -0.39 0.14 0.17 -0.04 3.68 3.55 2kkgA12 PRO 60 HD3 -0.31 0.02 0.11 -0.04 3.65 3.43 2kkgA12 HIS 61 H -0.01 0.19 0.15 -0.55 8.41 8.20 2kkgA12 HIS 61 HA -0.07 0.20 0.62 -0.75 4.63 4.64 2kkgA12 HIS 61 HB2 -0.06 -0.02 0.11 -0.04 3.26 3.25 2kkgA12 HIS 61 HB3 -0.04 0.00 0.14 -0.04 3.20 3.25 2kkgA12 HIS 61 HD2 -0.11 0.05 -0.22 -0.04 6.97 6.65 2kkgA12 HIS 61 HE1 -0.05 -0.04 0.02 -0.04 7.75 7.64 2kkgA12 GLY 62 H 0.04 -0.13 -0.40 -0.55 8.43 7.39 2kkgA12 GLY 62 HA2 0.01 0.08 0.22 -0.51 4.01 3.81 2kkgA12 GLY 62 HA3 0.01 0.13 0.53 -0.51 4.01 4.16 2kkgA12 GLY 63 H 0.02 0.08 -0.08 -0.55 8.43 7.90 2kkgA12 GLY 63 HA2 -0.02 0.08 0.33 -0.51 4.01 3.89 2kkgA12 GLY 63 HA3 -0.04 0.12 0.61 -0.51 4.01 4.18 2kkgA12 GLY 64 H -0.03 0.23 0.07 -0.55 8.43 8.16 2kkgA12 GLY 64 HA2 0.06 0.14 0.65 -0.51 4.01 4.35 2kkgA12 GLY 64 HA3 -0.18 0.08 0.29 -0.51 4.01 3.69 2kkgA12 TRP 65 H -0.62 0.05 0.05 -0.55 7.97 6.90 2kkgA12 TRP 65 HA -0.16 0.22 0.71 -0.75 4.62 4.64 2kkgA12 TRP 65 HB2 -0.17 0.05 0.03 -0.04 3.23 3.09 2kkgA12 TRP 65 HB3 -0.20 0.12 -0.06 -0.04 3.23 3.04 2kkgA12 TRP 65 HD1 -0.22 -0.00 -0.46 -0.04 7.22 6.49 2kkgA12 TRP 65 HE1 -0.23 0.11 0.03 -0.04 10.20 10.07 2kkgA12 TRP 65 HE3 -0.11 0.09 0.04 -0.04 7.59 7.56 2kkgA12 TRP 65 HZ2 0.16 0.07 0.03 -0.04 7.44 7.66 2kkgA12 TRP 65 HZ3 0.04 0.06 0.01 -0.04 7.13 7.19 2kkgA12 TRP 65 HH2 0.20 0.05 0.02 -0.04 7.19 7.42 2kkgA12 GLY 66 H -0.64 0.02 0.19 -0.55 8.43 7.45 2kkgA12 GLY 66 HA2 -0.39 0.27 0.88 -0.51 4.01 4.26 2kkgA12 GLY 66 HA3 -0.36 0.00 0.30 -0.51 4.01 3.45 2kkgA12 GLN 67 H -1.17 -0.21 0.11 -0.55 8.47 6.65 2kkgA12 GLN 67 HA -0.41 0.06 0.39 -0.75 4.36 3.65 2kkgA12 GLN 67 HB2 -0.28 0.12 0.10 -0.04 2.15 2.04 2kkgA12 GLN 67 HB3 -0.78 -0.07 0.14 -0.04 2.02 1.28 2kkgA12 GLN 67 HG2 -0.66 -0.36 0.04 -0.04 2.40 1.38 2kkgA12 GLN 67 HG3 -0.29 0.27 -0.24 -0.04 2.39 2.09 2kkgA12 GLN 67 HE21 -0.13 0.09 -0.05 -0.04 6.97 6.83 2kkgA12 GLN 67 HE22 -0.08 0.05 0.03 -0.04 7.69 7.65 2kkgA12 PRO 68 HA 0.03 0.14 0.35 -0.51 4.44 4.44 2kkgA12 PRO 68 HB2 0.09 -0.08 -0.05 -0.04 2.28 2.20 2kkgA12 PRO 68 HB3 0.33 0.05 0.04 -0.04 2.02 2.40 2kkgA12 PRO 68 HG2 0.04 0.12 0.02 -0.04 2.03 2.16 2kkgA12 PRO 68 HG3 0.15 -0.01 0.11 -0.04 2.03 2.24 2kkgA12 PRO 68 HD2 -0.03 0.09 0.20 -0.04 3.68 3.90 2kkgA12 PRO 68 HD3 0.29 0.12 0.17 -0.04 3.65 4.19 2kkgA12 HIS 69 H 0.09 0.10 0.16 -0.55 8.41 8.22 2kkgA12 HIS 69 HA -0.06 0.22 0.77 -0.75 4.63 4.81 2kkgA12 HIS 69 HB2 -0.06 0.04 -0.00 -0.04 3.26 3.20 2kkgA12 HIS 69 HB3 -0.03 -0.03 0.07 -0.04 3.20 3.17 2kkgA12 HIS 69 HD2 -0.03 -0.01 -0.03 -0.04 6.97 6.86 2kkgA12 HIS 69 HE1 -0.02 0.00 0.00 -0.04 7.75 7.69 2kkgA12 GLY 70 H 0.02 -0.11 0.11 -0.55 8.43 7.91 2kkgA12 GLY 70 HA2 -0.10 0.26 0.94 -0.51 4.01 4.60 2kkgA12 GLY 70 HA3 -0.09 0.04 0.28 -0.51 4.01 3.72 2kkgA12 GLY 71 H 0.02 -0.01 0.03 -0.55 8.43 7.93 2kkgA12 GLY 71 HA2 0.01 0.03 0.39 -0.51 4.01 3.93 2kkgA12 GLY 71 HA3 0.00 0.11 0.40 -0.51 4.01 4.00 2kkgA12 GLY 72 H 0.06 0.09 0.08 -0.55 8.43 8.12 2kkgA12 GLY 72 HA2 0.08 0.01 0.37 -0.51 4.01 3.96 2kkgA12 GLY 72 HA3 -0.11 0.13 0.38 -0.51 4.01 3.91 2kkgA12 TRP 73 H -0.56 -0.04 0.11 -0.55 7.97 6.94 2kkgA12 TRP 73 HA -0.09 0.22 0.75 -0.75 4.62 4.75 2kkgA12 TRP 73 HB2 -0.11 0.05 0.06 -0.04 3.23 3.19 2kkgA12 TRP 73 HB3 -0.09 0.11 0.01 -0.04 3.23 3.22 2kkgA12 TRP 73 HD1 -0.10 -0.11 -0.39 -0.04 7.22 6.59 2kkgA12 TRP 73 HE1 -0.11 -0.00 0.01 -0.04 10.20 10.06 2kkgA12 TRP 73 HE3 -0.13 0.06 0.03 -0.04 7.59 7.51 2kkgA12 TRP 73 HZ2 -0.05 -0.00 -0.02 -0.04 7.44 7.33 2kkgA12 TRP 73 HZ3 -0.07 0.03 -0.01 -0.04 7.13 7.04 2kkgA12 TRP 73 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 2kkgA12 GLY 74 H -0.65 0.11 0.16 -0.55 8.43 7.51 2kkgA12 GLY 74 HA2 -0.39 0.29 0.90 -0.51 4.01 4.30 2kkgA12 GLY 74 HA3 -0.40 0.01 0.34 -0.51 4.01 3.46 2kkgA12 GLN 75 H -0.88 -0.15 -0.02 -0.55 8.47 6.87 2kkgA12 GLN 75 HA -0.64 0.14 0.62 -0.75 4.36 3.73 2kkgA12 GLN 75 HB2 -0.36 0.11 0.09 -0.04 2.15 1.94 2kkgA12 GLN 75 HB3 -0.90 -0.08 0.09 -0.04 2.02 1.09 2kkgA12 GLN 75 HG2 -0.58 -0.29 0.07 -0.04 2.40 1.57 2kkgA12 GLN 75 HG3 -0.31 0.24 -0.25 -0.04 2.39 2.03 2kkgA12 GLN 75 HE21 -0.22 0.08 -0.00 -0.04 6.97 6.78 2kkgA12 GLN 75 HE22 -0.14 -0.01 0.01 -0.04 7.69 7.51 2kkgA12 PRO 76 HA 0.05 0.13 0.33 -0.51 4.44 4.44 2kkgA12 PRO 76 HB2 0.08 -0.06 -0.09 -0.04 2.28 2.17 2kkgA12 PRO 76 HB3 0.33 0.01 0.02 -0.04 2.02 2.34 2kkgA12 PRO 76 HG2 0.01 0.10 0.03 -0.04 2.03 2.13 2kkgA12 PRO 76 HG3 0.16 -0.00 0.09 -0.04 2.03 2.24 2kkgA12 PRO 76 HD2 -0.11 0.08 0.20 -0.04 3.68 3.81 2kkgA12 PRO 76 HD3 0.17 0.13 0.17 -0.04 3.65 4.09 2kkgA12 HIS 77 H 0.10 0.12 0.17 -0.55 8.41 8.25 2kkgA12 HIS 77 HA -0.05 0.21 0.75 -0.75 4.63 4.78 2kkgA12 HIS 77 HB2 -0.05 0.06 0.03 -0.04 3.26 3.26 2kkgA12 HIS 77 HB3 -0.02 -0.03 0.07 -0.04 3.20 3.17 2kkgA12 HIS 77 HD2 -0.05 0.03 -0.02 -0.04 6.97 6.88 2kkgA12 HIS 77 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.68 2kkgA12 GLY 78 H 0.11 -0.11 0.10 -0.55 8.43 7.98 2kkgA12 GLY 78 HA2 0.07 0.26 0.92 -0.51 4.01 4.75 2kkgA12 GLY 78 HA3 0.08 0.04 0.28 -0.51 4.01 3.89 2kkgA12 GLY 79 H 0.07 0.02 0.04 -0.55 8.43 8.01 2kkgA12 GLY 79 HA2 0.02 0.05 0.45 -0.51 4.01 4.02 2kkgA12 GLY 79 HA3 0.04 0.09 0.37 -0.51 4.01 3.99 2kkgA12 GLY 80 H 0.05 0.10 0.07 -0.55 8.43 8.11 2kkgA12 GLY 80 HA2 0.06 0.02 0.36 -0.51 4.01 3.94 2kkgA12 GLY 80 HA3 -0.16 0.13 0.38 -0.51 4.01 3.86 2kkgA12 TRP 81 H -0.58 -0.04 0.11 -0.55 7.97 6.92 2kkgA12 TRP 81 HA -0.06 0.21 0.74 -0.75 4.62 4.75 2kkgA12 TRP 81 HB2 -0.11 0.06 0.04 -0.04 3.23 3.18 2kkgA12 TRP 81 HB3 -0.08 0.10 -0.04 -0.04 3.23 3.17 2kkgA12 TRP 81 HD1 -0.11 -0.11 -0.40 -0.04 7.22 6.56 2kkgA12 TRP 81 HE1 -0.12 0.00 0.05 -0.04 10.20 10.09 2kkgA12 TRP 81 HE3 -0.13 0.05 0.04 -0.04 7.59 7.51 2kkgA12 TRP 81 HZ2 -0.06 -0.01 0.02 -0.04 7.44 7.35 2kkgA12 TRP 81 HZ3 -0.07 0.02 0.00 -0.04 7.13 7.04 2kkgA12 TRP 81 HH2 -0.01 0.00 0.00 -0.04 7.19 7.15 2kkgA12 GLY 82 H -0.65 0.11 0.17 -0.55 8.43 7.51 2kkgA12 GLY 82 HA2 -0.33 0.29 0.90 -0.51 4.01 4.37 2kkgA12 GLY 82 HA3 -0.37 0.02 0.34 -0.51 4.01 3.49 2kkgA12 GLN 83 H -0.89 -0.15 -0.02 -0.55 8.47 6.86 2kkgA12 GLN 83 HA -0.63 0.13 0.59 -0.75 4.36 3.69 2kkgA12 GLN 83 HB2 -0.39 0.11 0.09 -0.04 2.15 1.92 2kkgA12 GLN 83 HB3 -0.91 -0.07 0.11 -0.04 2.02 1.11 2kkgA12 GLN 83 HG2 -0.64 -0.27 0.06 -0.04 2.40 1.51 2kkgA12 GLN 83 HG3 -0.48 0.22 -0.27 -0.04 2.39 1.82 2kkgA12 GLN 83 HE21 -0.26 0.17 -0.05 -0.04 6.97 6.78 2kkgA12 GLN 83 HE22 -0.17 -0.01 -0.01 -0.04 7.69 7.46 2kkgA12 PRO 84 HA 0.11 0.13 0.35 -0.51 4.44 4.51 2kkgA12 PRO 84 HB2 0.10 -0.06 -0.09 -0.04 2.28 2.19 2kkgA12 PRO 84 HB3 0.36 0.01 0.03 -0.04 2.02 2.38 2kkgA12 PRO 84 HG2 0.02 0.10 0.05 -0.04 2.03 2.16 2kkgA12 PRO 84 HG3 0.19 -0.01 0.10 -0.04 2.03 2.26 2kkgA12 PRO 84 HD2 -0.11 0.09 0.21 -0.04 3.68 3.83 2kkgA12 PRO 84 HD3 0.20 0.13 0.18 -0.04 3.65 4.12 2kkgA12 HIS 85 H 0.19 0.12 0.17 -0.55 8.41 8.35 2kkgA12 HIS 85 HA -0.04 0.21 0.74 -0.75 4.63 4.78 2kkgA12 HIS 85 HB2 -0.01 -0.04 0.10 -0.04 3.26 3.27 2kkgA12 HIS 85 HB3 -0.02 0.03 0.03 -0.04 3.20 3.19 2kkgA12 HIS 85 HD2 -0.08 0.00 -0.01 -0.04 6.97 6.84 2kkgA12 HIS 85 HE1 -0.05 0.04 -0.05 -0.04 7.75 7.65 2kkgA12 GLY 86 H 0.11 -0.11 0.10 -0.55 8.43 7.98 2kkgA12 GLY 86 HA2 0.04 0.26 0.93 -0.51 4.01 4.73 2kkgA12 GLY 86 HA3 0.05 0.04 0.28 -0.51 4.01 3.86 2kkgA12 GLY 87 H 0.07 0.01 0.03 -0.55 8.43 8.01 2kkgA12 GLY 87 HA2 0.03 0.04 0.43 -0.51 4.01 4.00 2kkgA12 GLY 87 HA3 0.03 0.09 0.37 -0.51 4.01 3.99 2kkgA12 GLY 88 H 0.08 0.11 0.08 -0.55 8.43 8.16 2kkgA12 GLY 88 HA2 0.12 0.03 0.36 -0.51 4.01 4.01 2kkgA12 GLY 88 HA3 -0.06 0.09 0.37 -0.51 4.01 3.89 2kkgA12 TRP 89 H -0.47 -0.05 0.08 -0.55 7.97 6.98 2kkgA12 TRP 89 HA -0.00 0.22 0.72 -0.75 4.62 4.81 2kkgA12 TRP 89 HB2 -0.01 0.07 0.04 -0.04 3.23 3.29 2kkgA12 TRP 89 HB3 -0.01 0.11 -0.03 -0.04 3.23 3.27 2kkgA12 TRP 89 HD1 -0.05 -0.09 -0.40 -0.04 7.22 6.63 2kkgA12 TRP 89 HE1 -0.08 0.01 0.06 -0.04 10.20 10.15 2kkgA12 TRP 89 HE3 0.00 0.07 0.06 -0.04 7.59 7.68 2kkgA12 TRP 89 HZ2 -0.02 0.01 0.03 -0.04 7.44 7.42 2kkgA12 TRP 89 HZ3 0.02 0.05 0.02 -0.04 7.13 7.18 2kkgA12 TRP 89 HH2 0.03 0.03 0.02 -0.04 7.19 7.22 2kkgA12 GLY 90 H -0.54 0.04 0.20 -0.55 8.43 7.59 2kkgA12 GLY 90 HA2 -0.04 0.30 0.95 -0.51 4.01 4.71 2kkgA12 GLY 90 HA3 -0.01 0.07 0.32 -0.51 4.01 3.88 2kkgA12 GLN 91 H -1.12 -0.12 0.09 -0.55 8.47 6.77 2kkgA12 GLN 91 HA -0.35 0.16 0.26 -0.75 4.36 3.67 2kkgA12 GLN 91 HB2 -0.33 0.08 0.08 -0.04 2.15 1.94 2kkgA12 GLN 91 HB3 -0.69 0.03 0.10 -0.04 2.02 1.42 2kkgA12 GLN 91 HG2 -1.26 -0.05 0.12 -0.04 2.40 1.18 2kkgA12 GLN 91 HG3 -0.56 -0.04 0.05 -0.04 2.39 1.81 2kkgA12 GLN 91 HE21 -0.20 -0.03 0.01 -0.04 6.97 6.71 2kkgA12 GLN 91 HE22 -0.11 0.05 0.01 -0.04 7.69 7.61