============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 6 1.040 28.844 -5.389 31.059 -99.200 -91.000 TRP6 6 1.020 29.014 -6.389 33.149 -99.200 -91.000 TRP 7 1.040 27.718 5.750 34.040 -99.200 -91.000 TRP6 7 1.020 28.629 6.141 36.162 -99.200 -91.000 TRP 8 1.040 17.024 3.279 38.794 -99.200 -91.000 TRP6 8 1.020 16.600 4.739 37.000 -99.200 -91.000 TRP 9 1.040 20.858 -7.263 41.149 -99.200 -91.000 TRP6 9 1.020 19.314 -7.594 39.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1av2D1 VAL 1 H 0.02 0.00 0.08 -0.55 8.24 7.79 1av2D1 VAL 1 HA 0.03 -0.05 0.22 -0.75 4.13 3.57 1av2D1 VAL 1 HB 0.02 -0.02 0.05 -0.04 2.12 2.14 1av2D1 VAL 1 HG13 0.02 -0.01 0.06 -0.04 0.97 1.00 1av2D1 VAL 1 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.82 1av2D1 GLY 2 H 0.04 0.25 0.12 -0.55 8.43 8.29 1av2D1 GLY 2 HA2 0.04 0.02 0.30 -0.51 4.01 3.86 1av2D1 GLY 2 HA3 0.03 0.13 0.57 -0.51 4.01 4.24 1av2D1 ALA 3 H 0.04 0.15 0.06 -0.55 8.40 8.10 1av2D1 ALA 3 HA 0.06 0.25 0.62 -0.75 4.34 4.51 1av2D1 ALA 3 HB3 0.05 0.02 0.08 -0.04 1.41 1.51 1av2D1 ALA 5 H 0.05 0.07 0.01 -0.55 8.40 7.98 1av2D1 ALA 5 HA 0.07 0.01 0.10 -0.75 4.34 3.78 1av2D1 ALA 5 HB3 0.05 -0.00 0.05 -0.04 1.41 1.47 1av2D1 VAL 7 H 0.02 0.17 0.02 -0.55 8.24 7.91 1av2D1 VAL 7 HA 0.02 0.01 0.11 -0.75 4.13 3.52 1av2D1 VAL 7 HB -0.02 -0.00 0.05 -0.04 2.12 2.11 1av2D1 VAL 7 HG13 0.03 0.00 0.03 -0.04 0.97 0.98 1av2D1 VAL 7 HG23 -0.01 -0.00 0.06 -0.04 0.95 0.96 1av2D1 TRP 9 H 0.08 0.12 0.02 -0.55 7.97 7.64 1av2D1 TRP 9 HA -0.03 0.01 0.09 -0.75 4.62 3.94 1av2D1 TRP 9 HB2 -0.03 0.00 0.07 -0.04 3.23 3.23 1av2D1 TRP 9 HB3 -0.07 -0.00 0.04 -0.04 3.23 3.16 1av2D1 TRP 9 HD1 -0.01 0.01 0.03 -0.04 7.22 7.21 1av2D1 TRP 9 HE1 -0.01 -0.00 -0.01 -0.04 10.20 10.14 1av2D1 TRP 9 HE3 -0.04 0.01 0.02 -0.04 7.59 7.53 1av2D1 TRP 9 HZ2 -0.02 -0.00 -0.01 -0.04 7.44 7.37 1av2D1 TRP 9 HZ3 -0.02 0.01 0.00 -0.04 7.13 7.08 1av2D1 TRP 9 HH2 -0.02 -0.01 -0.00 -0.04 7.19 7.12 1av2D1 TRP 11 H 0.15 0.11 0.02 -0.55 7.97 7.71 1av2D1 TRP 11 HA -0.04 -0.00 0.11 -0.75 4.62 3.93 1av2D1 TRP 11 HB2 -0.04 0.00 0.08 -0.04 3.23 3.23 1av2D1 TRP 11 HB3 -0.09 -0.00 0.05 -0.04 3.23 3.15 1av2D1 TRP 11 HD1 0.00 0.01 0.04 -0.04 7.22 7.23 1av2D1 TRP 11 HE1 0.00 0.00 -0.01 -0.04 10.20 10.15 1av2D1 TRP 11 HE3 -0.07 -0.00 0.03 -0.04 7.59 7.51 1av2D1 TRP 11 HZ2 -0.01 0.00 -0.01 -0.04 7.44 7.38 1av2D1 TRP 11 HZ3 -0.03 -0.00 0.01 -0.04 7.13 7.06 1av2D1 TRP 11 HH2 -0.01 -0.00 -0.00 -0.04 7.19 7.13 1av2D1 TRP 13 H 0.22 0.14 0.03 -0.55 7.97 7.81 1av2D1 TRP 13 HA -0.04 -0.01 0.12 -0.75 4.62 3.95 1av2D1 TRP 13 HB2 -0.04 0.01 0.08 -0.04 3.23 3.24 1av2D1 TRP 13 HB3 -0.10 0.00 0.05 -0.04 3.23 3.15 1av2D1 TRP 13 HD1 -0.06 -0.00 0.03 -0.04 7.22 7.15 1av2D1 TRP 13 HE1 -0.02 0.00 0.01 -0.04 10.20 10.15 1av2D1 TRP 13 HE3 0.00 0.01 0.04 -0.04 7.59 7.60 1av2D1 TRP 13 HZ2 -0.01 0.00 -0.00 -0.04 7.44 7.39 1av2D1 TRP 13 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.10 1av2D1 TRP 13 HH2 -0.00 0.00 -0.01 -0.04 7.19 7.14 1av2D1 TRP 15 H 0.31 0.12 0.00 -0.55 7.97 7.85 1av2D1 TRP 15 HA 0.03 -0.00 0.07 -0.75 4.62 3.96 1av2D1 TRP 15 HB2 -0.01 0.01 0.06 -0.04 3.23 3.24 1av2D1 TRP 15 HB3 0.01 0.00 0.03 -0.04 3.23 3.23 1av2D1 TRP 15 HD1 0.02 0.00 0.01 -0.04 7.22 7.21 1av2D1 TRP 15 HE1 0.01 0.00 0.00 -0.04 10.20 10.17 1av2D1 TRP 15 HE3 -0.03 0.00 0.05 -0.04 7.59 7.57 1av2D1 TRP 15 HZ2 0.00 0.00 -0.01 -0.04 7.44 7.39 1av2D1 TRP 15 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.06 1av2D1 TRP 15 HH2 -0.01 0.00 -0.02 -0.04 7.19 7.13