============================================================================= 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 15.528 -3.552 -14.767 -99.200 -91.000 TRP6 1 1.020 17.479 -3.832 -13.470 -99.200 -91.000 HIS 5 0.900 19.706 3.401 -2.995 -99.200 -91.000 TRP 9 1.040 10.551 -2.512 -7.506 -99.200 -91.000 TRP6 9 1.020 8.940 -2.971 -9.167 -99.200 -91.000 HIS 13 0.900 6.987 -6.214 4.202 -99.200 -91.000 TRP 17 1.040 1.603 -5.186 -3.079 -99.200 -91.000 TRP6 17 1.020 0.548 -4.034 -4.845 -99.200 -91.000 HIS 21 0.900 -4.014 -11.844 4.864 -99.200 -91.000 TRP 25 1.040 -8.030 -3.303 -1.130 -99.200 -91.000 TRP6 25 1.020 -7.357 -1.214 -1.993 -99.200 -91.000 HIS 29 0.900 -17.345 -2.467 3.495 -99.200 -91.000 TRP 33 1.040 -14.609 5.283 1.345 -99.200 -91.000 TRP6 33 1.020 -12.798 6.585 2.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkgA13 TRP 57 H 0.05 0.11 0.13 -0.55 7.97 7.71 2kkgA13 TRP 57 HA -0.15 -0.07 0.15 -0.75 4.62 3.79 2kkgA13 TRP 57 HB2 -0.07 0.02 0.04 -0.04 3.23 3.18 2kkgA13 TRP 57 HB3 -0.08 0.05 -0.05 -0.04 3.23 3.11 2kkgA13 TRP 57 HD1 -0.07 0.03 0.04 -0.04 7.22 7.18 2kkgA13 TRP 57 HE1 -0.01 0.03 0.02 -0.04 10.20 10.19 2kkgA13 TRP 57 HE3 -0.06 0.07 -0.09 -0.04 7.59 7.47 2kkgA13 TRP 57 HZ2 0.01 0.02 0.01 -0.04 7.44 7.44 2kkgA13 TRP 57 HZ3 -0.03 0.07 -0.08 -0.04 7.13 7.04 2kkgA13 TRP 57 HH2 -0.00 0.04 -0.02 -0.04 7.19 7.17 2kkgA13 GLY 58 H -0.95 0.04 0.08 -0.55 8.43 7.05 2kkgA13 GLY 58 HA2 -0.15 0.06 0.35 -0.51 4.01 3.76 2kkgA13 GLY 58 HA3 -0.35 0.10 0.44 -0.51 4.01 3.69 2kkgA13 GLN 59 H -1.32 -0.08 0.08 -0.55 8.47 6.59 2kkgA13 GLN 59 HA -0.82 -0.01 0.35 -0.75 4.36 3.12 2kkgA13 GLN 59 HB2 -0.40 0.06 0.08 -0.04 2.15 1.85 2kkgA13 GLN 59 HB3 -1.77 -0.13 -0.09 -0.04 2.02 -0.00 2kkgA13 GLN 59 HG2 -0.23 -0.06 -0.30 -0.04 2.40 1.77 2kkgA13 GLN 59 HG3 -0.22 0.12 -0.10 -0.04 2.39 2.15 2kkgA13 GLN 59 HE21 0.25 -0.05 -0.08 -0.04 6.97 7.06 2kkgA13 GLN 59 HE22 0.15 -0.02 -0.04 -0.04 7.69 7.74 2kkgA13 PRO 60 HA 0.01 0.07 0.36 -0.51 4.44 4.37 2kkgA13 PRO 60 HB2 0.09 -0.32 -0.38 -0.04 2.28 1.62 2kkgA13 PRO 60 HB3 0.32 -0.09 -0.24 -0.04 2.02 1.97 2kkgA13 PRO 60 HG2 0.05 0.07 -0.07 -0.04 2.03 2.03 2kkgA13 PRO 60 HG3 0.15 0.23 -0.03 -0.04 2.03 2.34 2kkgA13 PRO 60 HD2 -0.11 0.12 0.17 -0.04 3.68 3.81 2kkgA13 PRO 60 HD3 0.05 0.04 0.11 -0.04 3.65 3.80 2kkgA13 HIS 61 H 0.09 0.10 0.20 -0.55 8.41 8.26 2kkgA13 HIS 61 HA -0.03 0.24 0.70 -0.75 4.63 4.79 2kkgA13 HIS 61 HB2 -0.04 0.07 0.09 -0.04 3.26 3.33 2kkgA13 HIS 61 HB3 -0.02 -0.06 0.11 -0.04 3.20 3.19 2kkgA13 HIS 61 HD2 -0.02 -0.02 0.00 -0.04 6.97 6.89 2kkgA13 HIS 61 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71 2kkgA13 GLY 62 H 0.03 -0.09 0.12 -0.55 8.43 7.94 2kkgA13 GLY 62 HA2 -0.09 0.28 0.92 -0.51 4.01 4.61 2kkgA13 GLY 62 HA3 -0.08 0.00 0.30 -0.51 4.01 3.72 2kkgA13 GLY 63 H 0.03 -0.11 0.02 -0.55 8.43 7.82 2kkgA13 GLY 63 HA2 0.02 0.12 0.34 -0.51 4.01 3.98 2kkgA13 GLY 63 HA3 -0.00 0.10 0.37 -0.51 4.01 3.97 2kkgA13 GLY 64 H 0.02 0.12 0.13 -0.55 8.43 8.16 2kkgA13 GLY 64 HA2 0.11 0.20 0.71 -0.51 4.01 4.51 2kkgA13 GLY 64 HA3 -0.13 0.10 0.30 -0.51 4.01 3.77 2kkgA13 TRP 65 H -0.60 0.04 0.08 -0.55 7.97 6.94 2kkgA13 TRP 65 HA -0.11 0.20 0.77 -0.75 4.62 4.72 2kkgA13 TRP 65 HB2 -0.15 0.07 0.04 -0.04 3.23 3.14 2kkgA13 TRP 65 HB3 -0.13 0.11 -0.02 -0.04 3.23 3.15 2kkgA13 TRP 65 HD1 -0.14 -0.05 -0.45 -0.04 7.22 6.54 2kkgA13 TRP 65 HE1 -0.17 0.09 -0.01 -0.04 10.20 10.07 2kkgA13 TRP 65 HE3 -0.18 0.07 0.01 -0.04 7.59 7.45 2kkgA13 TRP 65 HZ2 -0.11 0.04 -0.00 -0.04 7.44 7.33 2kkgA13 TRP 65 HZ3 -0.13 0.05 -0.02 -0.04 7.13 6.98 2kkgA13 TRP 65 HH2 -0.08 0.04 -0.02 -0.04 7.19 7.09 2kkgA13 GLY 66 H -0.67 0.12 0.14 -0.55 8.43 7.47 2kkgA13 GLY 66 HA2 -0.41 0.26 0.86 -0.51 4.01 4.22 2kkgA13 GLY 66 HA3 -0.43 0.03 0.34 -0.51 4.01 3.44 2kkgA13 GLN 67 H -0.90 -0.15 -0.08 -0.55 8.47 6.79 2kkgA13 GLN 67 HA -0.84 0.21 0.81 -0.75 4.36 3.79 2kkgA13 GLN 67 HB2 -0.42 0.13 0.08 -0.04 2.15 1.90 2kkgA13 GLN 67 HB3 -0.93 -0.07 0.04 -0.04 2.02 1.02 2kkgA13 GLN 67 HG2 -0.77 -0.39 0.09 -0.04 2.40 1.29 2kkgA13 GLN 67 HG3 -0.35 0.23 -0.23 -0.04 2.39 2.00 2kkgA13 GLN 67 HE21 -0.17 0.01 -0.02 -0.04 6.97 6.74 2kkgA13 GLN 67 HE22 -0.09 0.04 0.04 -0.04 7.69 7.65 2kkgA13 PRO 68 HA -0.07 0.14 0.29 -0.51 4.44 4.29 2kkgA13 PRO 68 HB2 -0.09 -0.31 -0.35 -0.04 2.28 1.49 2kkgA13 PRO 68 HB3 0.20 -0.07 -0.30 -0.04 2.02 1.80 2kkgA13 PRO 68 HG2 -0.03 0.03 0.00 -0.04 2.03 1.99 2kkgA13 PRO 68 HG3 0.15 0.15 0.10 -0.04 2.03 2.39 2kkgA13 PRO 68 HD2 -0.17 0.08 0.19 -0.04 3.68 3.74 2kkgA13 PRO 68 HD3 0.05 0.12 0.15 -0.04 3.65 3.92 2kkgA13 HIS 69 H -0.48 0.14 0.14 -0.55 8.41 7.67 2kkgA13 HIS 69 HA -0.07 0.22 0.73 -0.75 4.63 4.76 2kkgA13 HIS 69 HB2 -0.04 0.04 0.01 -0.04 3.26 3.24 2kkgA13 HIS 69 HB3 -0.06 0.03 0.01 -0.04 3.20 3.13 2kkgA13 HIS 69 HD2 -0.04 0.04 0.04 -0.04 6.97 6.97 2kkgA13 HIS 69 HE1 -0.02 0.03 -0.03 -0.04 7.75 7.68 2kkgA13 GLY 70 H -0.58 -0.06 0.05 -0.55 8.43 7.29 2kkgA13 GLY 70 HA2 -0.05 0.21 0.57 -0.51 4.01 4.23 2kkgA13 GLY 70 HA3 -0.03 0.04 0.32 -0.51 4.01 3.83 2kkgA13 GLY 71 H -0.18 0.03 -0.14 -0.55 8.43 7.59 2kkgA13 GLY 71 HA2 -0.10 0.10 0.33 -0.51 4.01 3.83 2kkgA13 GLY 71 HA3 -0.17 0.09 0.54 -0.51 4.01 3.96 2kkgA13 GLY 72 H -0.20 0.17 0.07 -0.55 8.43 7.93 2kkgA13 GLY 72 HA2 -0.00 0.23 0.87 -0.51 4.01 4.60 2kkgA13 GLY 72 HA3 -0.26 0.07 0.31 -0.51 4.01 3.62 2kkgA13 TRP 73 H -0.68 0.02 0.08 -0.55 7.97 6.84 2kkgA13 TRP 73 HA -0.15 0.19 0.73 -0.75 4.62 4.64 2kkgA13 TRP 73 HB2 -0.16 0.06 0.01 -0.04 3.23 3.11 2kkgA13 TRP 73 HB3 -0.14 0.10 -0.11 -0.04 3.23 3.04 2kkgA13 TRP 73 HD1 -0.20 -0.07 -0.44 -0.04 7.22 6.47 2kkgA13 TRP 73 HE1 -0.17 0.05 0.06 -0.04 10.20 10.11 2kkgA13 TRP 73 HE3 -0.17 0.04 0.03 -0.04 7.59 7.44 2kkgA13 TRP 73 HZ2 -0.12 0.00 0.04 -0.04 7.44 7.32 2kkgA13 TRP 73 HZ3 -0.12 0.01 0.01 -0.04 7.13 6.99 2kkgA13 TRP 73 HH2 -0.08 0.00 0.02 -0.04 7.19 7.08 2kkgA13 GLY 74 H -0.70 0.14 0.15 -0.55 8.43 7.47 2kkgA13 GLY 74 HA2 -0.45 0.27 0.88 -0.51 4.01 4.20 2kkgA13 GLY 74 HA3 -0.48 0.03 0.34 -0.51 4.01 3.39 2kkgA13 GLN 75 H -1.03 -0.15 -0.03 -0.55 8.47 6.71 2kkgA13 GLN 75 HA -0.97 0.17 0.74 -0.75 4.36 3.55 2kkgA13 GLN 75 HB2 -0.45 0.10 0.09 -0.04 2.15 1.85 2kkgA13 GLN 75 HB3 -1.00 -0.05 0.08 -0.04 2.02 1.01 2kkgA13 GLN 75 HG2 -0.78 -0.35 0.09 -0.04 2.40 1.32 2kkgA13 GLN 75 HG3 -0.39 0.24 -0.19 -0.04 2.39 2.01 2kkgA13 GLN 75 HE21 -0.24 -0.01 -0.05 -0.04 6.97 6.63 2kkgA13 GLN 75 HE22 -0.14 0.07 0.03 -0.04 7.69 7.60 2kkgA13 PRO 76 HA 0.09 0.18 0.25 -0.51 4.44 4.45 2kkgA13 PRO 76 HB2 0.10 -0.15 -0.04 -0.04 2.28 2.15 2kkgA13 PRO 76 HB3 0.36 -0.04 -0.02 -0.04 2.02 2.28 2kkgA13 PRO 76 HG2 0.02 0.09 0.05 -0.04 2.03 2.15 2kkgA13 PRO 76 HG3 0.21 0.01 0.10 -0.04 2.03 2.30 2kkgA13 PRO 76 HD2 -0.20 0.10 0.21 -0.04 3.68 3.76 2kkgA13 PRO 76 HD3 -0.00 0.14 0.17 -0.04 3.65 3.91 2kkgA13 HIS 77 H 0.11 0.17 0.16 -0.55 8.41 8.30 2kkgA13 HIS 77 HA -0.07 0.22 0.85 -0.75 4.63 4.88 2kkgA13 HIS 77 HB2 -0.06 0.03 -0.00 -0.04 3.26 3.19 2kkgA13 HIS 77 HB3 -0.02 0.02 0.02 -0.04 3.20 3.18 2kkgA13 HIS 77 HD2 -0.05 0.02 0.12 -0.04 6.97 7.01 2kkgA13 HIS 77 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.68 2kkgA13 GLY 78 H 0.05 -0.02 0.10 -0.55 8.43 8.01 2kkgA13 GLY 78 HA2 -0.05 0.16 0.53 -0.51 4.01 4.14 2kkgA13 GLY 78 HA3 -0.08 0.06 0.33 -0.51 4.01 3.81 2kkgA13 GLY 79 H 0.05 -0.07 -0.01 -0.55 8.43 7.86 2kkgA13 GLY 79 HA2 0.03 -0.03 0.34 -0.51 4.01 3.84 2kkgA13 GLY 79 HA3 0.01 0.26 0.91 -0.51 4.01 4.68 2kkgA13 GLY 80 H 0.10 0.06 0.14 -0.55 8.43 8.18 2kkgA13 GLY 80 HA2 0.15 0.01 0.38 -0.51 4.01 4.04 2kkgA13 GLY 80 HA3 -0.02 0.14 0.36 -0.51 4.01 3.98 2kkgA13 TRP 81 H -0.50 -0.03 0.11 -0.55 7.97 7.00 2kkgA13 TRP 81 HA -0.05 0.23 0.77 -0.75 4.62 4.82 2kkgA13 TRP 81 HB2 -0.08 0.07 -0.00 -0.04 3.23 3.17 2kkgA13 TRP 81 HB3 -0.08 0.08 -0.16 -0.04 3.23 3.03 2kkgA13 TRP 81 HD1 -0.08 -0.16 -0.35 -0.04 7.22 6.60 2kkgA13 TRP 81 HE1 -0.08 -0.00 0.07 -0.04 10.20 10.14 2kkgA13 TRP 81 HE3 -0.07 0.03 0.03 -0.04 7.59 7.54 2kkgA13 TRP 81 HZ2 -0.04 -0.02 0.04 -0.04 7.44 7.37 2kkgA13 TRP 81 HZ3 -0.01 0.00 0.02 -0.04 7.13 7.10 2kkgA13 TRP 81 HH2 0.01 -0.01 0.02 -0.04 7.19 7.16 2kkgA13 GLY 82 H -0.59 0.12 0.14 -0.55 8.43 7.55 2kkgA13 GLY 82 HA2 -0.33 0.29 0.89 -0.51 4.01 4.35 2kkgA13 GLY 82 HA3 -0.25 0.02 0.34 -0.51 4.01 3.61 2kkgA13 GLN 83 H -0.74 -0.12 -0.05 -0.55 8.47 7.01 2kkgA13 GLN 83 HA -0.43 0.14 0.65 -0.75 4.36 3.96 2kkgA13 GLN 83 HB2 -0.32 0.09 0.12 -0.04 2.15 1.99 2kkgA13 GLN 83 HB3 -0.79 -0.08 0.12 -0.04 2.02 1.22 2kkgA13 GLN 83 HG2 -0.47 -0.26 0.08 -0.04 2.40 1.71 2kkgA13 GLN 83 HG3 -0.26 0.26 -0.20 -0.04 2.39 2.15 2kkgA13 GLN 83 HE21 -0.08 0.02 -0.01 -0.04 6.97 6.86 2kkgA13 GLN 83 HE22 -0.04 0.01 0.03 -0.04 7.69 7.65 2kkgA13 PRO 84 HA -0.25 0.14 0.32 -0.51 4.44 4.15 2kkgA13 PRO 84 HB2 0.03 -0.19 0.02 -0.04 2.28 2.10 2kkgA13 PRO 84 HB3 0.27 0.05 0.03 -0.04 2.02 2.33 2kkgA13 PRO 84 HG2 -0.02 0.09 0.08 -0.04 2.03 2.14 2kkgA13 PRO 84 HG3 0.08 -0.02 0.16 -0.04 2.03 2.21 2kkgA13 PRO 84 HD2 -0.12 0.09 0.24 -0.04 3.68 3.85 2kkgA13 PRO 84 HD3 0.11 0.16 0.21 -0.04 3.65 4.10 2kkgA13 HIS 85 H -0.13 0.14 0.16 -0.55 8.41 8.04 2kkgA13 HIS 85 HA -0.04 0.23 0.87 -0.75 4.63 4.95 2kkgA13 HIS 85 HB2 -0.01 -0.00 0.06 -0.04 3.26 3.27 2kkgA13 HIS 85 HB3 -0.02 0.02 0.05 -0.04 3.20 3.21 2kkgA13 HIS 85 HD2 -0.07 0.00 -0.15 -0.04 6.97 6.71 2kkgA13 HIS 85 HE1 -0.08 -0.00 -0.04 -0.04 7.75 7.58 2kkgA13 GLY 86 H 0.06 0.04 0.07 -0.55 8.43 8.06 2kkgA13 GLY 86 HA2 0.04 0.23 0.82 -0.51 4.01 4.59 2kkgA13 GLY 86 HA3 0.05 0.05 0.34 -0.51 4.01 3.93 2kkgA13 GLY 87 H 0.02 -0.02 -0.19 -0.55 8.43 7.71 2kkgA13 GLY 87 HA2 0.01 -0.05 0.34 -0.51 4.01 3.79 2kkgA13 GLY 87 HA3 0.01 0.25 0.85 -0.51 4.01 4.60 2kkgA13 GLY 88 H 0.04 0.04 0.13 -0.55 8.43 8.10 2kkgA13 GLY 88 HA2 0.07 0.01 0.37 -0.51 4.01 3.95 2kkgA13 GLY 88 HA3 -0.09 0.11 0.37 -0.51 4.01 3.89 2kkgA13 TRP 89 H -0.51 -0.04 0.09 -0.55 7.97 6.97 2kkgA13 TRP 89 HA -0.05 0.23 0.71 -0.75 4.62 4.76 2kkgA13 TRP 89 HB2 -0.05 0.07 0.03 -0.04 3.23 3.24 2kkgA13 TRP 89 HB3 -0.09 0.09 -0.02 -0.04 3.23 3.17 2kkgA13 TRP 89 HD1 -0.13 -0.10 -0.42 -0.04 7.22 6.53 2kkgA13 TRP 89 HE1 -0.12 0.03 0.04 -0.04 10.20 10.11 2kkgA13 TRP 89 HE3 -0.03 0.08 -0.01 -0.04 7.59 7.59 2kkgA13 TRP 89 HZ2 -0.05 0.02 0.02 -0.04 7.44 7.39 2kkgA13 TRP 89 HZ3 -0.01 0.05 -0.04 -0.04 7.13 7.09 2kkgA13 TRP 89 HH2 -0.01 0.02 -0.01 -0.04 7.19 7.16 2kkgA13 GLY 90 H -0.51 0.07 0.15 -0.55 8.43 7.59 2kkgA13 GLY 90 HA2 -0.09 0.29 0.84 -0.51 4.01 4.54 2kkgA13 GLY 90 HA3 0.03 0.04 0.33 -0.51 4.01 3.90 2kkgA13 GLN 91 H -0.91 -0.13 0.02 -0.55 8.47 6.90 2kkgA13 GLN 91 HA -0.55 0.14 0.25 -0.75 4.36 3.45 2kkgA13 GLN 91 HB2 -0.36 0.08 0.08 -0.04 2.15 1.91 2kkgA13 GLN 91 HB3 -0.85 0.01 0.10 -0.04 2.02 1.23 2kkgA13 GLN 91 HG2 -0.72 -0.26 0.11 -0.04 2.40 1.49 2kkgA13 GLN 91 HG3 -0.34 0.09 0.00 -0.04 2.39 2.10 2kkgA13 GLN 91 HE21 -0.33 -0.00 0.05 -0.04 6.97 6.65 2kkgA13 GLN 91 HE22 -0.14 0.04 0.03 -0.04 7.69 7.58