============================================================================= 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 17.747 21.323 32.858 -99.200 -91.000 TRP6 6 1.020 17.712 22.524 30.859 -99.200 -91.000 TRP 7 1.040 18.758 10.415 36.726 -99.200 -91.000 TRP6 7 1.020 17.234 10.111 35.042 -99.200 -91.000 TRP 8 1.040 29.459 12.487 39.406 -99.200 -91.000 TRP6 8 1.020 30.011 11.277 37.502 -99.200 -91.000 TRP 9 1.040 25.986 23.236 42.060 -99.200 -91.000 TRP6 9 1.020 27.296 23.943 40.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1av2B1 VAL 1 H 0.03 0.00 0.10 -0.55 8.24 7.82 1av2B1 VAL 1 HA 0.04 -0.04 0.20 -0.75 4.13 3.57 1av2B1 VAL 1 HB 0.05 -0.01 -0.05 -0.04 2.12 2.07 1av2B1 VAL 1 HG13 0.03 -0.00 0.03 -0.04 0.97 0.98 1av2B1 VAL 1 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 1av2B1 GLY 2 H 0.06 0.27 0.11 -0.55 8.43 8.32 1av2B1 GLY 2 HA2 0.05 0.01 0.32 -0.51 4.01 3.88 1av2B1 GLY 2 HA3 0.04 0.11 0.53 -0.51 4.01 4.19 1av2B1 ALA 3 H 0.04 0.14 0.06 -0.55 8.40 8.10 1av2B1 ALA 3 HA 0.07 0.22 0.50 -0.75 4.34 4.37 1av2B1 ALA 3 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 1av2B1 ALA 5 H 0.04 0.10 0.01 -0.55 8.40 8.00 1av2B1 ALA 5 HA 0.06 0.01 0.11 -0.75 4.34 3.76 1av2B1 ALA 5 HB3 0.05 -0.00 0.05 -0.04 1.41 1.47 1av2B1 VAL 7 H 0.01 0.16 0.02 -0.55 8.24 7.87 1av2B1 VAL 7 HA -0.00 0.01 0.10 -0.75 4.13 3.49 1av2B1 VAL 7 HB 0.00 -0.01 0.05 -0.04 2.12 2.12 1av2B1 VAL 7 HG13 -0.03 -0.00 0.07 -0.04 0.97 0.97 1av2B1 VAL 7 HG23 -0.04 -0.00 0.03 -0.04 0.95 0.89 1av2B1 TRP 9 H 0.10 0.12 0.02 -0.55 7.97 7.65 1av2B1 TRP 9 HA -0.05 0.01 0.09 -0.75 4.62 3.91 1av2B1 TRP 9 HB2 -0.06 0.00 0.07 -0.04 3.23 3.20 1av2B1 TRP 9 HB3 -0.11 -0.00 0.04 -0.04 3.23 3.12 1av2B1 TRP 9 HD1 -0.05 0.01 0.01 -0.04 7.22 7.15 1av2B1 TRP 9 HE1 -0.02 -0.01 -0.00 -0.04 10.20 10.13 1av2B1 TRP 9 HE3 -0.02 0.01 0.05 -0.04 7.59 7.60 1av2B1 TRP 9 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.37 1av2B1 TRP 9 HZ3 -0.01 0.00 -0.00 -0.04 7.13 7.09 1av2B1 TRP 9 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.13 1av2B1 TRP 11 H 0.18 0.13 0.02 -0.55 7.97 7.75 1av2B1 TRP 11 HA -0.07 -0.00 0.11 -0.75 4.62 3.90 1av2B1 TRP 11 HB2 -0.08 0.01 0.08 -0.04 3.23 3.20 1av2B1 TRP 11 HB3 -0.13 -0.00 0.05 -0.04 3.23 3.11 1av2B1 TRP 11 HD1 -0.06 -0.00 0.02 -0.04 7.22 7.14 1av2B1 TRP 11 HE1 -0.02 -0.00 0.00 -0.04 10.20 10.14 1av2B1 TRP 11 HE3 -0.02 0.01 0.03 -0.04 7.59 7.57 1av2B1 TRP 11 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.38 1av2B1 TRP 11 HZ3 -0.00 0.00 -0.01 -0.04 7.13 7.08 1av2B1 TRP 11 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.13 1av2B1 TRP 13 H -0.06 0.12 0.03 -0.55 7.97 7.51 1av2B1 TRP 13 HA -0.05 -0.01 0.12 -0.75 4.62 3.93 1av2B1 TRP 13 HB2 -0.07 0.01 0.08 -0.04 3.23 3.21 1av2B1 TRP 13 HB3 -0.11 0.00 0.05 -0.04 3.23 3.14 1av2B1 TRP 13 HD1 -0.04 -0.00 0.03 -0.04 7.22 7.16 1av2B1 TRP 13 HE1 -0.01 0.00 0.00 -0.04 10.20 10.15 1av2B1 TRP 13 HE3 -0.02 0.00 0.06 -0.04 7.59 7.59 1av2B1 TRP 13 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.38 1av2B1 TRP 13 HZ3 -0.00 0.00 0.00 -0.04 7.13 7.10 1av2B1 TRP 13 HH2 -0.00 0.00 -0.01 -0.04 7.19 7.14 1av2B1 TRP 15 H 0.15 0.13 0.00 -0.55 7.97 7.70 1av2B1 TRP 15 HA 0.03 -0.00 0.07 -0.75 4.62 3.96 1av2B1 TRP 15 HB2 -0.00 0.01 0.05 -0.04 3.23 3.25 1av2B1 TRP 15 HB3 0.01 0.00 0.03 -0.04 3.23 3.23 1av2B1 TRP 15 HD1 0.02 -0.00 0.01 -0.04 7.22 7.21 1av2B1 TRP 15 HE1 0.01 0.00 -0.00 -0.04 10.20 10.17 1av2B1 TRP 15 HE3 -0.02 0.00 0.03 -0.04 7.59 7.57 1av2B1 TRP 15 HZ2 0.00 0.00 -0.01 -0.04 7.44 7.39 1av2B1 TRP 15 HZ3 -0.02 0.01 -0.00 -0.04 7.13 7.07 1av2B1 TRP 15 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.14