============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 1 0.900 0.305 3.866 -4.911 -99.200 -91.000 TRP 5 1.040 2.273 -3.368 -3.717 -99.200 -91.000 TRP6 5 1.020 4.664 -3.514 -3.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA1 HIS 61 H 0.14 0.14 -0.09 -0.55 8.41 8.05 1oehA1 HIS 61 HA 0.03 -0.08 -0.13 -0.75 4.63 3.69 1oehA1 HIS 61 HB2 -0.00 0.07 0.01 -0.04 3.26 3.31 1oehA1 HIS 61 HB3 0.00 0.03 -0.00 -0.04 3.20 3.19 1oehA1 HIS 61 HD2 -0.06 0.05 -0.11 -0.04 6.97 6.80 1oehA1 HIS 61 HE1 -0.10 0.11 -0.01 -0.04 7.75 7.72 1oehA1 GLY 62 H -1.31 -0.04 0.06 -0.55 8.43 6.60 1oehA1 GLY 62 HA2 0.13 0.14 0.40 -0.51 4.01 4.17 1oehA1 GLY 62 HA3 -0.09 0.10 0.37 -0.51 4.01 3.87 1oehA1 GLY 63 H -0.96 0.04 0.01 -0.55 8.43 6.97 1oehA1 GLY 63 HA2 -1.09 0.17 0.80 -0.51 4.01 3.37 1oehA1 GLY 63 HA3 -0.42 0.08 0.30 -0.51 4.01 3.46 1oehA1 GLY 64 H -1.43 -0.07 0.01 -0.55 8.43 6.40 1oehA1 GLY 64 HA2 -0.34 0.16 0.53 -0.51 4.01 3.85 1oehA1 GLY 64 HA3 -0.14 0.06 0.29 -0.51 4.01 3.71 1oehA1 TRP 65 H -0.36 -0.19 -0.01 -0.55 7.97 6.87 1oehA1 TRP 65 HA 0.03 0.28 0.68 -0.75 4.62 4.86 1oehA1 TRP 65 HB2 0.02 -0.07 0.15 -0.04 3.23 3.29 1oehA1 TRP 65 HB3 0.02 0.13 -0.13 -0.04 3.23 3.21 1oehA1 TRP 65 HD1 0.03 -0.16 -0.13 -0.04 7.22 6.93 1oehA1 TRP 65 HE1 -0.01 0.33 -0.21 -0.04 10.20 10.27 1oehA1 TRP 65 HE3 0.01 0.04 -0.06 -0.04 7.59 7.55 1oehA1 TRP 65 HZ2 -0.02 0.16 0.15 -0.04 7.44 7.69 1oehA1 TRP 65 HZ3 0.01 0.03 -0.02 -0.04 7.13 7.10 1oehA1 TRP 65 HH2 -0.00 0.02 0.02 -0.04 7.19 7.19 1oehA1 GLY 66 H 0.31 0.13 0.10 -0.55 8.43 8.43 1oehA1 GLY 66 HA2 0.09 0.04 0.31 -0.51 4.01 3.94 1oehA1 GLY 66 HA3 0.12 0.12 0.31 -0.51 4.01 4.06 1oehA1 GLN 67 H 0.42 -0.06 -0.22 -0.55 8.47 8.07 1oehA1 GLN 67 HA 0.13 0.07 0.25 -0.75 4.36 4.05 1oehA1 GLN 67 HB2 0.51 -0.20 -0.18 -0.04 2.15 2.24 1oehA1 GLN 67 HB3 0.21 0.17 -0.51 -0.04 2.02 1.85 1oehA1 GLN 67 HG2 0.13 -0.08 0.01 -0.04 2.40 2.41 1oehA1 GLN 67 HG3 0.22 0.04 0.02 -0.04 2.39 2.63 1oehA1 GLN 67 HE21 0.09 0.62 0.12 -0.04 6.97 7.76 1oehA1 GLN 67 HE22 0.07 -0.07 0.05 -0.04 7.69 7.70 1oehA1 PRO 68 HA 0.11 -0.05 0.35 -0.51 4.44 4.34 1oehA1 PRO 68 HB2 -0.01 0.10 -0.02 -0.04 2.28 2.31 1oehA1 PRO 68 HB3 0.06 -0.06 -0.02 -0.04 2.02 1.96 1oehA1 PRO 68 HG2 0.09 0.36 -0.17 -0.04 2.03 2.26 1oehA1 PRO 68 HG3 0.13 -0.13 -0.14 -0.04 2.03 1.85 1oehA1 PRO 68 HD2 0.32 -0.05 -0.47 -0.04 3.68 3.44 1oehA1 PRO 68 HD3 0.31 -0.08 -0.29 -0.04 3.65 3.54