============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 1 0.900 2.545 0.257 37.253 -99.200 -91.000 TRP 5 1.040 7.086 -6.079 36.654 -99.200 -91.000 TRP6 5 1.020 9.193 -5.000 37.022 -99.200 -91.000 HIS 9 0.900 -2.406 -5.713 28.771 -99.200 -91.000 TRP 13 1.040 -7.707 -5.803 34.299 -99.200 -91.000 TRP6 13 1.020 -8.787 -7.944 34.314 -99.200 -91.000 HIS 17 0.900 -3.789 5.620 30.674 -99.200 -91.000 TRP 21 1.040 3.070 4.727 32.105 -99.200 -91.000 TRP6 21 1.020 3.627 6.116 33.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA3 HIS 61 H 0.21 0.25 -0.47 -0.55 8.41 7.85 1oeiA3 HIS 61 HA 0.03 -0.13 -0.01 -0.75 4.63 3.76 1oeiA3 HIS 61 HB2 0.06 0.13 0.09 -0.04 3.26 3.49 1oeiA3 HIS 61 HB3 0.04 0.04 -0.01 -0.04 3.20 3.23 1oeiA3 HIS 61 HD2 0.05 0.09 -0.01 -0.04 6.97 7.05 1oeiA3 HIS 61 HE1 -0.42 0.09 -0.21 -0.04 7.75 7.17 1oeiA3 GLY 62 H -0.96 0.08 0.04 -0.55 8.43 7.05 1oeiA3 GLY 62 HA2 0.21 0.08 0.34 -0.51 4.01 4.13 1oeiA3 GLY 62 HA3 -0.06 0.12 0.41 -0.51 4.01 3.97 1oeiA3 GLY 63 H -0.51 -0.03 0.12 -0.55 8.43 7.46 1oeiA3 GLY 63 HA2 -1.15 0.17 0.60 -0.51 4.01 3.11 1oeiA3 GLY 63 HA3 -0.59 0.11 0.22 -0.51 4.01 3.24 1oeiA3 GLY 64 H -1.39 -0.16 0.16 -0.55 8.43 6.49 1oeiA3 GLY 64 HA2 -0.48 0.22 0.74 -0.51 4.01 3.98 1oeiA3 GLY 64 HA3 -0.31 0.02 0.27 -0.51 4.01 3.48 1oeiA3 TRP 65 H -0.90 -0.25 0.08 -0.55 7.97 6.35 1oeiA3 TRP 65 HA 0.03 0.29 0.77 -0.75 4.62 4.96 1oeiA3 TRP 65 HB2 0.02 -0.05 0.17 -0.04 3.23 3.33 1oeiA3 TRP 65 HB3 0.01 0.14 -0.07 -0.04 3.23 3.26 1oeiA3 TRP 65 HD1 0.03 -0.19 -0.06 -0.04 7.22 6.95 1oeiA3 TRP 65 HE1 -0.02 0.08 -0.17 -0.04 10.20 10.05 1oeiA3 TRP 65 HE3 -0.01 0.06 -0.14 -0.04 7.59 7.46 1oeiA3 TRP 65 HZ2 -0.06 0.22 -0.16 -0.04 7.44 7.40 1oeiA3 TRP 65 HZ3 -0.03 0.05 -0.07 -0.04 7.13 7.03 1oeiA3 TRP 65 HH2 -0.05 0.06 -0.02 -0.04 7.19 7.14 1oeiA3 GLY 66 H 0.45 0.14 0.12 -0.55 8.43 8.59 1oeiA3 GLY 66 HA2 0.17 0.03 0.32 -0.51 4.01 4.02 1oeiA3 GLY 66 HA3 0.18 0.15 0.25 -0.51 4.01 4.08 1oeiA3 GLN 67 H 0.50 -0.15 -0.37 -0.55 8.47 7.90 1oeiA3 GLN 67 HA 0.20 0.13 0.59 -0.75 4.36 4.52 1oeiA3 GLN 67 HB2 0.38 -0.26 -0.14 -0.04 2.15 2.09 1oeiA3 GLN 67 HB3 0.22 0.32 -0.16 -0.04 2.02 2.36 1oeiA3 GLN 67 HG2 0.18 0.07 -0.03 -0.04 2.40 2.57 1oeiA3 GLN 67 HG3 0.37 -0.14 -0.06 -0.04 2.39 2.51 1oeiA3 GLN 67 HE21 0.16 0.23 0.10 -0.04 6.97 7.41 1oeiA3 GLN 67 HE22 0.18 -0.05 0.12 -0.04 7.69 7.90 1oeiA3 PRO 68 HA 0.18 0.14 0.62 -0.51 4.44 4.87 1oeiA3 PRO 68 HB2 0.02 0.04 0.08 -0.04 2.28 2.39 1oeiA3 PRO 68 HB3 0.08 0.01 0.14 -0.04 2.02 2.21 1oeiA3 PRO 68 HG2 0.03 0.33 -0.12 -0.04 2.03 2.23 1oeiA3 PRO 68 HG3 -0.01 -0.13 0.03 -0.04 2.03 1.87 1oeiA3 PRO 68 HD2 0.14 -0.10 -0.14 -0.04 3.68 3.54 1oeiA3 PRO 68 HD3 0.13 -0.11 -0.03 -0.04 3.65 3.61 1oeiA3 HIS 69 H 0.15 0.24 -0.59 -0.55 8.41 7.67 1oeiA3 HIS 69 HA 0.05 -0.04 0.30 -0.75 4.63 4.19 1oeiA3 HIS 69 HB2 0.03 0.05 -0.09 -0.04 3.26 3.21 1oeiA3 HIS 69 HB3 0.04 0.10 0.07 -0.04 3.20 3.37 1oeiA3 HIS 69 HD2 -0.15 -0.34 -0.03 -0.04 6.97 6.41 1oeiA3 HIS 69 HE1 -0.05 0.03 -0.06 -0.04 7.75 7.63 1oeiA3 GLY 70 H 0.17 0.50 0.12 -0.55 8.43 8.67 1oeiA3 GLY 70 HA2 0.48 0.03 0.37 -0.51 4.01 4.37 1oeiA3 GLY 70 HA3 0.17 0.13 0.38 -0.51 4.01 4.18 1oeiA3 GLY 71 H -0.42 0.39 0.18 -0.55 8.43 8.03 1oeiA3 GLY 71 HA2 -1.55 0.03 0.23 -0.51 4.01 2.21 1oeiA3 GLY 71 HA3 -0.59 0.14 0.57 -0.51 4.01 3.62 1oeiA3 GLY 72 H -0.66 0.15 0.20 -0.55 8.43 7.58 1oeiA3 GLY 72 HA2 -0.20 0.23 0.68 -0.51 4.01 4.20 1oeiA3 GLY 72 HA3 0.03 0.01 0.25 -0.51 4.01 3.79 1oeiA3 TRP 73 H -0.51 -0.06 0.13 -0.55 7.97 6.98 1oeiA3 TRP 73 HA 0.04 0.25 0.61 -0.75 4.62 4.77 1oeiA3 TRP 73 HB2 0.04 -0.05 0.17 -0.04 3.23 3.35 1oeiA3 TRP 73 HB3 0.04 0.12 -0.07 -0.04 3.23 3.28 1oeiA3 TRP 73 HD1 0.08 -0.27 0.13 -0.04 7.22 7.12 1oeiA3 TRP 73 HE1 0.07 0.13 0.11 -0.04 10.20 10.48 1oeiA3 TRP 73 HE3 0.03 0.03 -0.07 -0.04 7.59 7.53 1oeiA3 TRP 73 HZ2 0.03 0.05 -0.13 -0.04 7.44 7.34 1oeiA3 TRP 73 HZ3 0.02 0.02 -0.03 -0.04 7.13 7.10 1oeiA3 TRP 73 HH2 0.02 0.04 -0.05 -0.04 7.19 7.16 1oeiA3 GLY 74 H 0.36 0.13 0.16 -0.55 8.43 8.53 1oeiA3 GLY 74 HA2 0.11 0.02 0.33 -0.51 4.01 3.97 1oeiA3 GLY 74 HA3 0.15 0.17 0.54 -0.51 4.01 4.37 1oeiA3 GLN 75 H 0.53 -0.05 -0.08 -0.55 8.47 8.32 1oeiA3 GLN 75 HA 0.16 0.11 0.62 -0.75 4.36 4.50 1oeiA3 GLN 75 HB2 0.54 0.13 -0.03 -0.04 2.15 2.74 1oeiA3 GLN 75 HB3 0.28 -0.08 -0.13 -0.04 2.02 2.05 1oeiA3 GLN 75 HG2 0.14 0.06 0.01 -0.04 2.40 2.57 1oeiA3 GLN 75 HG3 0.17 -0.14 0.03 -0.04 2.39 2.41 1oeiA3 GLN 75 HE21 0.30 0.16 -0.29 -0.04 6.97 7.10 1oeiA3 GLN 75 HE22 0.33 -0.02 -0.11 -0.04 7.69 7.86 1oeiA3 PRO 76 HA -0.00 0.08 0.67 -0.51 4.44 4.68 1oeiA3 PRO 76 HB2 -0.16 0.02 0.13 -0.04 2.28 2.23 1oeiA3 PRO 76 HB3 -0.36 -0.00 0.20 -0.04 2.02 1.82 1oeiA3 PRO 76 HG2 0.05 0.31 -0.20 -0.04 2.03 2.14 1oeiA3 PRO 76 HG3 -0.01 -0.11 -0.03 -0.04 2.03 1.84 1oeiA3 PRO 76 HD2 0.32 -0.08 -0.38 -0.04 3.68 3.50 1oeiA3 PRO 76 HD3 0.27 0.25 0.18 -0.04 3.65 4.31 1oeiA3 HIS 77 H 0.04 0.35 -0.69 -0.55 8.41 7.56 1oeiA3 HIS 77 HA -0.03 -0.01 0.22 -0.75 4.63 4.06 1oeiA3 HIS 77 HB2 -0.04 0.06 -0.07 -0.04 3.26 3.16 1oeiA3 HIS 77 HB3 -0.02 0.20 0.03 -0.04 3.20 3.36 1oeiA3 HIS 77 HD2 -0.15 -0.09 0.04 -0.04 6.97 6.72 1oeiA3 HIS 77 HE1 -0.12 0.07 -0.12 -0.04 7.75 7.53 1oeiA3 GLY 78 H -0.07 0.71 0.08 -0.55 8.43 8.61 1oeiA3 GLY 78 HA2 0.20 -0.02 0.12 -0.51 4.01 3.80 1oeiA3 GLY 78 HA3 -0.05 0.14 0.31 -0.51 4.01 3.89 1oeiA3 GLY 79 H -1.10 0.11 -0.61 -0.55 8.43 6.28 1oeiA3 GLY 79 HA2 -1.47 0.11 0.37 -0.51 4.01 2.51 1oeiA3 GLY 79 HA3 -0.71 0.05 0.35 -0.51 4.01 3.18 1oeiA3 GLY 80 H -1.05 0.23 0.16 -0.55 8.43 7.22 1oeiA3 GLY 80 HA2 -0.21 0.22 0.74 -0.51 4.01 4.24 1oeiA3 GLY 80 HA3 0.02 0.02 0.26 -0.51 4.01 3.80 1oeiA3 TRP 81 H -0.20 -0.03 0.11 -0.55 7.97 7.30 1oeiA3 TRP 81 HA -0.01 0.26 0.81 -0.75 4.62 4.92 1oeiA3 TRP 81 HB2 -0.04 -0.06 0.17 -0.04 3.23 3.26 1oeiA3 TRP 81 HB3 -0.03 0.14 -0.11 -0.04 3.23 3.19 1oeiA3 TRP 81 HD1 -0.08 -0.20 0.10 -0.04 7.22 7.00 1oeiA3 TRP 81 HE1 -0.23 0.08 -0.02 -0.04 10.20 9.99 1oeiA3 TRP 81 HE3 -0.03 0.03 -0.11 -0.04 7.59 7.44 1oeiA3 TRP 81 HZ2 -0.10 0.15 -0.16 -0.04 7.44 7.29 1oeiA3 TRP 81 HZ3 -0.02 0.02 -0.05 -0.04 7.13 7.03 1oeiA3 TRP 81 HH2 -0.01 0.03 -0.03 -0.04 7.19 7.13 1oeiA3 GLY 82 H 0.22 0.13 0.16 -0.55 8.43 8.40 1oeiA3 GLY 82 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 1oeiA3 GLY 82 HA3 0.08 0.23 0.67 -0.51 4.01 4.48 1oeiA3 GLN 83 H 0.35 -0.01 -0.02 -0.55 8.47 8.24 1oeiA3 GLN 83 HA -0.01 0.13 0.51 -0.75 4.36 4.23 1oeiA3 GLN 83 HB2 0.37 0.18 -0.19 -0.04 2.15 2.47 1oeiA3 GLN 83 HB3 0.03 -0.12 -0.29 -0.04 2.02 1.60 1oeiA3 GLN 83 HG2 -0.27 0.05 -0.14 -0.04 2.40 2.00 1oeiA3 GLN 83 HG3 -0.20 -0.02 -0.03 -0.04 2.39 2.09 1oeiA3 GLN 83 HE21 -1.66 0.04 -0.02 -0.04 6.97 5.30 1oeiA3 GLN 83 HE22 -0.66 0.07 0.02 -0.04 7.69 7.08 1oeiA3 PRO 84 HA -0.03 0.06 0.54 -0.51 4.44 4.49 1oeiA3 PRO 84 HB2 -0.03 0.11 0.04 -0.04 2.28 2.36 1oeiA3 PRO 84 HB3 0.07 -0.04 0.07 -0.04 2.02 2.08 1oeiA3 PRO 84 HG2 0.07 0.25 -0.05 -0.04 2.03 2.26 1oeiA3 PRO 84 HG3 0.15 -0.08 -0.00 -0.04 2.03 2.06 1oeiA3 PRO 84 HD2 0.19 0.20 -0.65 -0.04 3.68 3.37 1oeiA3 PRO 84 HD3 0.29 0.08 0.04 -0.04 3.65 4.01