============================================================================= 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 5.294 -0.465 36.351 -99.200 -91.000 TRP 5 1.040 6.201 -7.272 38.205 -99.200 -91.000 TRP6 5 1.020 8.164 -7.572 39.555 -99.200 -91.000 HIS 9 0.900 -2.294 -5.920 28.378 -99.200 -91.000 TRP 13 1.040 -8.119 -5.531 34.390 -99.200 -91.000 TRP6 13 1.020 -9.437 -7.528 34.251 -99.200 -91.000 HIS 17 0.900 -4.785 5.170 30.658 -99.200 -91.000 TRP 21 1.040 2.721 6.394 31.703 -99.200 -91.000 TRP6 21 1.020 2.729 8.256 33.214 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA5 HIS 61 H 0.23 0.10 -0.02 -0.55 8.41 8.18 1oeiA5 HIS 61 HA 0.13 -0.10 0.08 -0.75 4.63 3.99 1oeiA5 HIS 61 HB2 0.10 0.08 0.06 -0.04 3.26 3.46 1oeiA5 HIS 61 HB3 0.08 0.06 0.04 -0.04 3.20 3.33 1oeiA5 HIS 61 HD2 0.02 0.06 0.08 -0.04 6.97 7.08 1oeiA5 HIS 61 HE1 -0.13 0.13 -0.06 -0.04 7.75 7.65 1oeiA5 GLY 62 H -1.80 -0.01 0.14 -0.55 8.43 6.21 1oeiA5 GLY 62 HA2 0.20 0.13 0.53 -0.51 4.01 4.36 1oeiA5 GLY 62 HA3 -0.10 0.11 0.35 -0.51 4.01 3.86 1oeiA5 GLY 63 H -1.04 -0.05 0.17 -0.55 8.43 6.95 1oeiA5 GLY 63 HA2 -1.65 0.18 0.64 -0.51 4.01 2.67 1oeiA5 GLY 63 HA3 -0.56 0.10 0.30 -0.51 4.01 3.34 1oeiA5 GLY 64 H -0.56 -0.08 0.14 -0.55 8.43 7.38 1oeiA5 GLY 64 HA2 -0.15 0.25 0.83 -0.51 4.01 4.43 1oeiA5 GLY 64 HA3 0.04 0.04 0.28 -0.51 4.01 3.85 1oeiA5 TRP 65 H -0.03 -0.23 0.05 -0.55 7.97 7.21 1oeiA5 TRP 65 HA 0.05 0.27 0.64 -0.75 4.62 4.83 1oeiA5 TRP 65 HB2 0.03 -0.07 0.15 -0.04 3.23 3.30 1oeiA5 TRP 65 HB3 0.03 0.13 -0.11 -0.04 3.23 3.24 1oeiA5 TRP 65 HD1 0.05 -0.15 -0.05 -0.04 7.22 7.03 1oeiA5 TRP 65 HE1 -0.04 0.03 -0.37 -0.04 10.20 9.77 1oeiA5 TRP 65 HE3 0.02 0.03 -0.08 -0.04 7.59 7.51 1oeiA5 TRP 65 HZ2 -0.03 0.20 0.06 -0.04 7.44 7.62 1oeiA5 TRP 65 HZ3 0.00 0.02 -0.02 -0.04 7.13 7.09 1oeiA5 TRP 65 HH2 -0.01 0.02 0.03 -0.04 7.19 7.18 1oeiA5 GLY 66 H 0.23 0.13 0.11 -0.55 8.43 8.36 1oeiA5 GLY 66 HA2 0.08 0.02 0.31 -0.51 4.01 3.92 1oeiA5 GLY 66 HA3 0.14 0.19 0.51 -0.51 4.01 4.34 1oeiA5 GLN 67 H 0.40 -0.11 -0.25 -0.55 8.47 7.96 1oeiA5 GLN 67 HA 0.16 0.10 0.52 -0.75 4.36 4.39 1oeiA5 GLN 67 HB2 0.48 -0.22 -0.09 -0.04 2.15 2.29 1oeiA5 GLN 67 HB3 0.22 0.23 -0.10 -0.04 2.02 2.33 1oeiA5 GLN 67 HG2 0.20 0.01 -0.01 -0.04 2.40 2.57 1oeiA5 GLN 67 HG3 0.08 0.06 0.02 -0.04 2.39 2.51 1oeiA5 GLN 67 HE21 -1.25 0.01 -0.03 -0.04 6.97 5.66 1oeiA5 GLN 67 HE22 -0.66 -0.02 -0.00 -0.04 7.69 6.97 1oeiA5 PRO 68 HA 0.23 0.24 0.39 -0.51 4.44 4.79 1oeiA5 PRO 68 HB2 0.17 0.12 -0.06 -0.04 2.28 2.48 1oeiA5 PRO 68 HB3 0.31 -0.05 0.08 -0.04 2.02 2.32 1oeiA5 PRO 68 HG2 0.23 0.34 -0.17 -0.04 2.03 2.39 1oeiA5 PRO 68 HG3 0.32 -0.16 -0.02 -0.04 2.03 2.13 1oeiA5 PRO 68 HD2 0.43 -0.03 -0.41 -0.04 3.68 3.62 1oeiA5 PRO 68 HD3 0.40 -0.08 -0.06 -0.04 3.65 3.87 1oeiA5 HIS 69 H 0.17 0.33 -0.54 -0.55 8.41 7.83 1oeiA5 HIS 69 HA 0.04 -0.03 0.30 -0.75 4.63 4.18 1oeiA5 HIS 69 HB2 0.04 0.06 -0.04 -0.04 3.26 3.28 1oeiA5 HIS 69 HB3 0.03 0.11 0.23 -0.04 3.20 3.52 1oeiA5 HIS 69 HD2 -0.14 -0.24 -0.06 -0.04 6.97 6.48 1oeiA5 HIS 69 HE1 -0.04 0.02 -0.02 -0.04 7.75 7.67 1oeiA5 GLY 70 H 0.17 0.72 -0.19 -0.55 8.43 8.57 1oeiA5 GLY 70 HA2 0.29 0.11 -0.01 -0.51 4.01 3.88 1oeiA5 GLY 70 HA3 0.15 0.21 0.30 -0.51 4.01 4.16 1oeiA5 GLY 71 H -0.21 0.07 -0.47 -0.55 8.43 7.28 1oeiA5 GLY 71 HA2 -1.12 0.17 0.81 -0.51 4.01 3.35 1oeiA5 GLY 71 HA3 -0.51 0.01 0.27 -0.51 4.01 3.28 1oeiA5 GLY 72 H -0.57 0.47 0.07 -0.55 8.43 7.85 1oeiA5 GLY 72 HA2 -0.29 0.20 0.74 -0.51 4.01 4.14 1oeiA5 GLY 72 HA3 0.00 -0.01 0.24 -0.51 4.01 3.73 1oeiA5 TRP 73 H -0.62 0.03 0.03 -0.55 7.97 6.86 1oeiA5 TRP 73 HA 0.05 0.23 0.57 -0.75 4.62 4.71 1oeiA5 TRP 73 HB2 0.04 0.00 0.10 -0.04 3.23 3.33 1oeiA5 TRP 73 HB3 0.04 0.10 -0.10 -0.04 3.23 3.22 1oeiA5 TRP 73 HD1 0.07 -0.25 0.10 -0.04 7.22 7.10 1oeiA5 TRP 73 HE1 0.07 0.29 -0.16 -0.04 10.20 10.36 1oeiA5 TRP 73 HE3 0.03 -0.00 -0.10 -0.04 7.59 7.48 1oeiA5 TRP 73 HZ2 0.03 0.15 0.17 -0.04 7.44 7.75 1oeiA5 TRP 73 HZ3 0.02 -0.01 -0.01 -0.04 7.13 7.09 1oeiA5 TRP 73 HH2 0.02 -0.01 0.04 -0.04 7.19 7.19 1oeiA5 GLY 74 H 0.53 0.13 0.13 -0.55 8.43 8.67 1oeiA5 GLY 74 HA2 0.14 0.01 0.31 -0.51 4.01 3.96 1oeiA5 GLY 74 HA3 0.17 0.17 0.68 -0.51 4.01 4.52 1oeiA5 GLN 75 H 0.49 -0.04 -0.08 -0.55 8.47 8.29 1oeiA5 GLN 75 HA 0.20 0.12 0.69 -0.75 4.36 4.62 1oeiA5 GLN 75 HB2 0.45 0.01 -0.14 -0.04 2.15 2.44 1oeiA5 GLN 75 HB3 0.27 0.02 -0.31 -0.04 2.02 1.96 1oeiA5 GLN 75 HG2 0.38 0.07 -0.01 -0.04 2.40 2.81 1oeiA5 GLN 75 HG3 0.22 0.06 0.01 -0.04 2.39 2.65 1oeiA5 GLN 75 HE21 0.14 0.07 -0.11 -0.04 6.97 7.03 1oeiA5 GLN 75 HE22 0.09 -0.04 -0.32 -0.04 7.69 7.38 1oeiA5 PRO 76 HA 0.04 0.19 0.69 -0.51 4.44 4.85 1oeiA5 PRO 76 HB2 -0.13 -0.00 0.09 -0.04 2.28 2.20 1oeiA5 PRO 76 HB3 -0.39 0.02 0.18 -0.04 2.02 1.80 1oeiA5 PRO 76 HG2 -0.00 0.27 -0.39 -0.04 2.03 1.86 1oeiA5 PRO 76 HG3 -0.00 -0.03 0.02 -0.04 2.03 1.98 1oeiA5 PRO 76 HD2 0.19 0.27 -0.57 -0.04 3.68 3.53 1oeiA5 PRO 76 HD3 0.22 0.02 0.05 -0.04 3.65 3.90 1oeiA5 HIS 77 H 0.04 0.30 -0.29 -0.55 8.41 7.92 1oeiA5 HIS 77 HA -0.06 -0.02 0.24 -0.75 4.63 4.04 1oeiA5 HIS 77 HB2 -0.04 0.05 -0.08 -0.04 3.26 3.15 1oeiA5 HIS 77 HB3 -0.01 0.22 -0.05 -0.04 3.20 3.33 1oeiA5 HIS 77 HD2 -0.03 0.08 -0.03 -0.04 6.97 6.95 1oeiA5 HIS 77 HE1 -0.21 0.09 -0.24 -0.04 7.75 7.35 1oeiA5 GLY 78 H -0.07 0.70 0.14 -0.55 8.43 8.65 1oeiA5 GLY 78 HA2 0.15 0.01 -0.08 -0.51 4.01 3.58 1oeiA5 GLY 78 HA3 -0.02 0.15 0.25 -0.51 4.01 3.88 1oeiA5 GLY 79 H -0.84 0.08 -0.45 -0.55 8.43 6.67 1oeiA5 GLY 79 HA2 -1.50 0.17 0.78 -0.51 4.01 2.95 1oeiA5 GLY 79 HA3 -0.69 0.03 0.25 -0.51 4.01 3.09 1oeiA5 GLY 80 H -0.68 0.41 0.01 -0.55 8.43 7.63 1oeiA5 GLY 80 HA2 -0.25 0.20 0.71 -0.51 4.01 4.16 1oeiA5 GLY 80 HA3 -0.01 -0.00 0.23 -0.51 4.01 3.72 1oeiA5 TRP 81 H -0.54 -0.00 0.00 -0.55 7.97 6.89 1oeiA5 TRP 81 HA 0.00 0.25 0.61 -0.75 4.62 4.73 1oeiA5 TRP 81 HB2 -0.02 -0.01 0.10 -0.04 3.23 3.26 1oeiA5 TRP 81 HB3 -0.00 0.10 -0.12 -0.04 3.23 3.17 1oeiA5 TRP 81 HD1 -0.03 -0.25 0.05 -0.04 7.22 6.96 1oeiA5 TRP 81 HE1 -0.04 0.25 -0.19 -0.04 10.20 10.19 1oeiA5 TRP 81 HE3 -0.00 0.01 -0.10 -0.04 7.59 7.45 1oeiA5 TRP 81 HZ2 -0.02 0.13 0.14 -0.04 7.44 7.65 1oeiA5 TRP 81 HZ3 -0.00 -0.00 -0.02 -0.04 7.13 7.07 1oeiA5 TRP 81 HH2 -0.01 -0.01 0.02 -0.04 7.19 7.16 1oeiA5 GLY 82 H 0.37 0.13 0.10 -0.55 8.43 8.49 1oeiA5 GLY 82 HA2 0.04 0.01 0.30 -0.51 4.01 3.85 1oeiA5 GLY 82 HA3 0.09 0.24 0.68 -0.51 4.01 4.50 1oeiA5 GLN 83 H 0.41 -0.03 -0.23 -0.55 8.47 8.08 1oeiA5 GLN 83 HA 0.06 0.14 0.70 -0.75 4.36 4.50 1oeiA5 GLN 83 HB2 0.44 0.00 -0.16 -0.04 2.15 2.39 1oeiA5 GLN 83 HB3 0.16 -0.13 -0.72 -0.04 2.02 1.29 1oeiA5 GLN 83 HG2 0.03 -0.04 -0.09 -0.04 2.40 2.27 1oeiA5 GLN 83 HG3 0.22 0.07 -0.11 -0.04 2.39 2.52 1oeiA5 GLN 83 HE21 0.10 -0.09 -0.06 -0.04 6.97 6.87 1oeiA5 GLN 83 HE22 0.07 -0.01 0.11 -0.04 7.69 7.82 1oeiA5 PRO 84 HA -0.03 -0.01 0.54 -0.51 4.44 4.43 1oeiA5 PRO 84 HB2 -0.03 0.12 0.00 -0.04 2.28 2.34 1oeiA5 PRO 84 HB3 -0.02 0.00 0.07 -0.04 2.02 2.04 1oeiA5 PRO 84 HG2 0.03 0.28 -0.27 -0.04 2.03 2.03 1oeiA5 PRO 84 HG3 0.12 -0.04 0.01 -0.04 2.03 2.08 1oeiA5 PRO 84 HD2 0.13 0.34 -0.46 -0.04 3.68 3.66 1oeiA5 PRO 84 HD3 0.18 0.03 -0.01 -0.04 3.65 3.81