============================================================================= 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 6.799 -1.996 35.788 -99.200 -91.000 TRP 5 1.040 4.895 -8.597 39.475 -99.200 -91.000 TRP6 5 1.020 7.062 -9.100 40.361 -99.200 -91.000 HIS 9 0.900 -1.671 -6.157 28.589 -99.200 -91.000 TRP 13 1.040 -6.456 -6.528 34.229 -99.200 -91.000 TRP6 13 1.020 -7.272 -8.775 34.390 -99.200 -91.000 HIS 17 0.900 -5.113 5.145 32.226 -99.200 -91.000 TRP 21 1.040 2.084 8.153 30.285 -99.200 -91.000 TRP6 21 1.020 1.789 10.377 31.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA15 HIS 61 H 0.19 0.36 0.02 -0.55 8.41 8.44 1oeiA15 HIS 61 HA 0.04 -0.12 -0.10 -0.75 4.63 3.70 1oeiA15 HIS 61 HB2 0.02 0.07 0.07 -0.04 3.26 3.39 1oeiA15 HIS 61 HB3 0.02 0.03 0.03 -0.04 3.20 3.23 1oeiA15 HIS 61 HD2 -0.10 0.07 -0.03 -0.04 6.97 6.87 1oeiA15 HIS 61 HE1 -0.09 0.09 0.02 -0.04 7.75 7.73 1oeiA15 GLY 62 H -1.67 -0.02 0.08 -0.55 8.43 6.28 1oeiA15 GLY 62 HA2 0.10 0.11 0.21 -0.51 4.01 3.92 1oeiA15 GLY 62 HA3 -0.11 0.09 0.44 -0.51 4.01 3.92 1oeiA15 GLY 63 H -0.86 0.03 0.04 -0.55 8.43 7.09 1oeiA15 GLY 63 HA2 -1.09 0.17 0.78 -0.51 4.01 3.36 1oeiA15 GLY 63 HA3 -0.36 0.07 0.29 -0.51 4.01 3.50 1oeiA15 GLY 64 H -1.87 -0.05 0.05 -0.55 8.43 6.01 1oeiA15 GLY 64 HA2 -0.44 0.12 0.40 -0.51 4.01 3.58 1oeiA15 GLY 64 HA3 -0.25 0.08 0.41 -0.51 4.01 3.74 1oeiA15 TRP 65 H -0.78 -0.14 0.05 -0.55 7.97 6.54 1oeiA15 TRP 65 HA 0.06 0.28 0.82 -0.75 4.62 5.02 1oeiA15 TRP 65 HB2 0.04 -0.09 0.19 -0.04 3.23 3.34 1oeiA15 TRP 65 HB3 0.04 0.13 -0.07 -0.04 3.23 3.30 1oeiA15 TRP 65 HD1 0.05 -0.28 -0.04 -0.04 7.22 6.91 1oeiA15 TRP 65 HE1 -0.00 0.15 -0.26 -0.04 10.20 10.04 1oeiA15 TRP 65 HE3 0.03 0.06 -0.11 -0.04 7.59 7.53 1oeiA15 TRP 65 HZ2 -0.02 0.23 0.17 -0.04 7.44 7.78 1oeiA15 TRP 65 HZ3 0.02 0.04 -0.04 -0.04 7.13 7.10 1oeiA15 TRP 65 HH2 0.01 0.03 0.02 -0.04 7.19 7.20 1oeiA15 GLY 66 H 0.47 0.13 0.13 -0.55 8.43 8.62 1oeiA15 GLY 66 HA2 0.23 0.03 0.30 -0.51 4.01 4.06 1oeiA15 GLY 66 HA3 0.25 0.12 0.36 -0.51 4.01 4.23 1oeiA15 GLN 67 H 0.56 -0.10 -0.27 -0.55 8.47 8.11 1oeiA15 GLN 67 HA 0.20 0.07 0.30 -0.75 4.36 4.17 1oeiA15 GLN 67 HB2 0.49 -0.22 -0.15 -0.04 2.15 2.22 1oeiA15 GLN 67 HB3 0.21 0.18 -0.50 -0.04 2.02 1.86 1oeiA15 GLN 67 HG2 0.22 -0.07 -0.02 -0.04 2.40 2.48 1oeiA15 GLN 67 HG3 0.38 -0.00 -0.03 -0.04 2.39 2.69 1oeiA15 GLN 67 HE21 0.06 0.01 0.05 -0.04 6.97 7.05 1oeiA15 GLN 67 HE22 0.10 -0.05 0.04 -0.04 7.69 7.73 1oeiA15 PRO 68 HA 0.20 0.27 0.76 -0.51 4.44 5.16 1oeiA15 PRO 68 HB2 0.08 0.07 -0.08 -0.04 2.28 2.31 1oeiA15 PRO 68 HB3 0.17 -0.03 0.08 -0.04 2.02 2.20 1oeiA15 PRO 68 HG2 0.08 0.27 0.00 -0.04 2.03 2.34 1oeiA15 PRO 68 HG3 0.09 -0.09 -0.05 -0.04 2.03 1.94 1oeiA15 PRO 68 HD2 0.17 -0.07 -0.29 -0.04 3.68 3.45 1oeiA15 PRO 68 HD3 0.17 -0.06 -0.19 -0.04 3.65 3.52 1oeiA15 HIS 69 H 0.24 0.49 -0.43 -0.55 8.41 8.17 1oeiA15 HIS 69 HA 0.10 -0.00 0.25 -0.75 4.63 4.22 1oeiA15 HIS 69 HB2 0.03 0.06 -0.06 -0.04 3.26 3.25 1oeiA15 HIS 69 HB3 0.04 0.11 -0.07 -0.04 3.20 3.24 1oeiA15 HIS 69 HD2 -0.07 -0.15 0.04 -0.04 6.97 6.74 1oeiA15 HIS 69 HE1 -0.07 0.03 -0.09 -0.04 7.75 7.58 1oeiA15 GLY 70 H 0.11 0.65 0.34 -0.55 8.43 8.99 1oeiA15 GLY 70 HA2 0.53 0.15 0.17 -0.51 4.01 4.35 1oeiA15 GLY 70 HA3 0.16 0.02 0.37 -0.51 4.01 4.05 1oeiA15 GLY 71 H -0.66 0.17 -0.50 -0.55 8.43 6.88 1oeiA15 GLY 71 HA2 -1.65 0.09 0.34 -0.51 4.01 2.28 1oeiA15 GLY 71 HA3 -0.70 0.04 0.37 -0.51 4.01 3.21 1oeiA15 GLY 72 H -0.75 0.30 0.20 -0.55 8.43 7.63 1oeiA15 GLY 72 HA2 -0.17 0.20 0.73 -0.51 4.01 4.26 1oeiA15 GLY 72 HA3 0.09 0.02 0.27 -0.51 4.01 3.87 1oeiA15 TRP 73 H -0.13 0.00 0.12 -0.55 7.97 7.41 1oeiA15 TRP 73 HA 0.05 0.23 0.70 -0.75 4.62 4.85 1oeiA15 TRP 73 HB2 0.04 -0.04 0.13 -0.04 3.23 3.32 1oeiA15 TRP 73 HB3 0.04 0.10 -0.12 -0.04 3.23 3.21 1oeiA15 TRP 73 HD1 0.08 -0.18 0.13 -0.04 7.22 7.21 1oeiA15 TRP 73 HE1 0.04 0.14 -0.03 -0.04 10.20 10.31 1oeiA15 TRP 73 HE3 0.02 0.01 -0.10 -0.04 7.59 7.48 1oeiA15 TRP 73 HZ2 0.00 0.13 -0.15 -0.04 7.44 7.38 1oeiA15 TRP 73 HZ3 0.01 -0.00 -0.04 -0.04 7.13 7.05 1oeiA15 TRP 73 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.14 1oeiA15 GLY 74 H 0.33 0.11 0.14 -0.55 8.43 8.46 1oeiA15 GLY 74 HA2 0.12 -0.01 0.31 -0.51 4.01 3.91 1oeiA15 GLY 74 HA3 0.19 0.18 0.65 -0.51 4.01 4.53 1oeiA15 GLN 75 H 0.51 -0.13 -0.05 -0.55 8.47 8.26 1oeiA15 GLN 75 HA 0.18 0.17 0.66 -0.75 4.36 4.62 1oeiA15 GLN 75 HB2 0.65 -0.01 -0.12 -0.04 2.15 2.64 1oeiA15 GLN 75 HB3 0.33 -0.02 -0.50 -0.04 2.02 1.78 1oeiA15 GLN 75 HG2 0.25 0.03 -0.11 -0.04 2.40 2.54 1oeiA15 GLN 75 HG3 0.15 0.01 0.00 -0.04 2.39 2.51 1oeiA15 GLN 75 HE21 -1.42 0.03 -0.01 -0.04 6.97 5.52 1oeiA15 GLN 75 HE22 -0.48 -0.02 -0.01 -0.04 7.69 7.13 1oeiA15 PRO 76 HA 0.14 0.16 0.74 -0.51 4.44 4.97 1oeiA15 PRO 76 HB2 0.05 0.04 0.19 -0.04 2.28 2.51 1oeiA15 PRO 76 HB3 0.08 -0.07 0.20 -0.04 2.02 2.19 1oeiA15 PRO 76 HG2 0.16 0.22 -0.22 -0.04 2.03 2.15 1oeiA15 PRO 76 HG3 0.22 -0.12 0.01 -0.04 2.03 2.09 1oeiA15 PRO 76 HD2 0.33 0.18 -0.56 -0.04 3.68 3.59 1oeiA15 PRO 76 HD3 0.43 0.09 0.12 -0.04 3.65 4.25 1oeiA15 HIS 77 H 0.12 0.22 -0.14 -0.55 8.41 8.06 1oeiA15 HIS 77 HA 0.00 -0.11 0.03 -0.75 4.63 3.80 1oeiA15 HIS 77 HB2 0.02 0.03 -0.03 -0.04 3.26 3.24 1oeiA15 HIS 77 HB3 0.05 0.28 0.10 -0.04 3.20 3.59 1oeiA15 HIS 77 HD2 -0.12 0.01 -0.06 -0.04 6.97 6.76 1oeiA15 HIS 77 HE1 -0.04 0.07 0.04 -0.04 7.75 7.78 1oeiA15 GLY 78 H -1.83 -0.02 0.09 -0.55 8.43 6.13 1oeiA15 GLY 78 HA2 0.07 0.13 0.34 -0.51 4.01 4.04 1oeiA15 GLY 78 HA3 -0.13 0.12 0.35 -0.51 4.01 3.84 1oeiA15 GLY 79 H -0.73 0.04 0.02 -0.55 8.43 7.22 1oeiA15 GLY 79 HA2 -0.75 0.17 0.79 -0.51 4.01 3.71 1oeiA15 GLY 79 HA3 -0.23 0.08 0.29 -0.51 4.01 3.64 1oeiA15 GLY 80 H -1.96 -0.02 0.04 -0.55 8.43 5.94 1oeiA15 GLY 80 HA2 -0.55 0.12 0.32 -0.51 4.01 3.39 1oeiA15 GLY 80 HA3 -0.31 0.09 0.47 -0.51 4.01 3.75 1oeiA15 TRP 81 H -0.86 -0.13 0.06 -0.55 7.97 6.49 1oeiA15 TRP 81 HA 0.01 0.29 0.77 -0.75 4.62 4.94 1oeiA15 TRP 81 HB2 0.00 -0.10 0.16 -0.04 3.23 3.25 1oeiA15 TRP 81 HB3 0.01 0.14 -0.09 -0.04 3.23 3.25 1oeiA15 TRP 81 HD1 0.00 -0.09 -0.18 -0.04 7.22 6.91 1oeiA15 TRP 81 HE1 -0.02 0.42 -0.17 -0.04 10.20 10.38 1oeiA15 TRP 81 HE3 0.01 0.05 -0.09 -0.04 7.59 7.51 1oeiA15 TRP 81 HZ2 -0.01 0.17 0.14 -0.04 7.44 7.70 1oeiA15 TRP 81 HZ3 0.01 0.03 -0.04 -0.04 7.13 7.09 1oeiA15 TRP 81 HH2 0.01 0.03 0.00 -0.04 7.19 7.19 1oeiA15 GLY 82 H 0.36 0.17 0.09 -0.55 8.43 8.50 1oeiA15 GLY 82 HA2 0.10 0.06 0.33 -0.51 4.01 3.98 1oeiA15 GLY 82 HA3 0.10 0.11 0.29 -0.51 4.01 4.00 1oeiA15 GLN 83 H 0.32 0.04 -0.91 -0.55 8.47 7.37 1oeiA15 GLN 83 HA 0.11 0.19 0.76 -0.75 4.36 4.67 1oeiA15 GLN 83 HB2 0.46 -0.20 -0.21 -0.04 2.15 2.15 1oeiA15 GLN 83 HB3 0.15 0.18 -0.56 -0.04 2.02 1.75 1oeiA15 GLN 83 HG2 0.20 -0.09 -0.12 -0.04 2.40 2.35 1oeiA15 GLN 83 HG3 0.23 0.05 -0.02 -0.04 2.39 2.61 1oeiA15 GLN 83 HE21 0.11 0.64 -0.01 -0.04 6.97 7.66 1oeiA15 GLN 83 HE22 0.10 -0.13 0.12 -0.04 7.69 7.74 1oeiA15 PRO 84 HA 0.06 0.03 0.58 -0.51 4.44 4.60 1oeiA15 PRO 84 HB2 -0.00 0.11 0.02 -0.04 2.28 2.37 1oeiA15 PRO 84 HB3 0.14 -0.01 0.05 -0.04 2.02 2.16 1oeiA15 PRO 84 HG2 -0.03 0.27 -0.06 -0.04 2.03 2.18 1oeiA15 PRO 84 HG3 0.03 -0.02 -0.09 -0.04 2.03 1.91 1oeiA15 PRO 84 HD2 0.05 -0.21 -0.05 -0.04 3.68 3.44 1oeiA15 PRO 84 HD3 0.07 -0.02 -0.27 -0.04 3.65 3.39