============================================================================= 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 -0.778 -4.919 3.620 -99.200 -91.000 TRP6 6 1.020 1.435 -5.698 4.103 -99.200 -91.000 TRP 7 1.040 -3.126 2.115 -5.767 -99.200 -91.000 TRP6 7 1.020 -0.822 2.285 -6.371 -99.200 -91.000 TRP 8 1.040 -8.730 4.402 4.835 -99.200 -91.000 TRP6 8 1.020 -6.936 3.734 6.278 -99.200 -91.000 TRP 9 1.040 -12.346 -4.714 1.886 -99.200 -91.000 TRP6 9 1.020 -11.594 -4.674 4.161 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1micA16 VAL 1 H 0.01 0.00 0.01 -0.55 8.24 7.71 1micA16 VAL 1 HA 0.01 -0.07 0.10 -0.75 4.13 3.42 1micA16 VAL 1 HB 0.01 0.03 0.15 -0.04 2.12 2.27 1micA16 VAL 1 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 1micA16 VAL 1 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 1micA16 GLY 2 H 0.01 0.07 0.02 -0.55 8.43 7.99 1micA16 GLY 2 HA2 0.01 0.08 0.35 -0.51 4.01 3.95 1micA16 GLY 2 HA3 0.01 -0.04 0.40 -0.51 4.01 3.87 1micA16 ALA 3 H 0.02 0.17 0.07 -0.55 8.40 8.11 1micA16 ALA 3 HA 0.02 0.28 0.62 -0.75 4.34 4.51 1micA16 ALA 3 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 1micA16 ALA 5 H 0.03 0.06 0.01 -0.55 8.40 7.96 1micA16 ALA 5 HA 0.01 0.01 0.06 -0.75 4.34 3.66 1micA16 ALA 5 HB3 -0.03 0.00 0.06 -0.04 1.41 1.41 1micA16 VAL 7 H 0.01 0.09 0.02 -0.55 8.24 7.81 1micA16 VAL 7 HA 0.02 0.00 0.14 -0.75 4.13 3.53 1micA16 VAL 7 HB -0.10 0.00 0.08 -0.04 2.12 2.06 1micA16 VAL 7 HG13 -0.02 0.00 0.05 -0.04 0.97 0.96 1micA16 VAL 7 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.93 1micA16 TRP 9 H 0.18 0.11 -0.01 -0.55 7.97 7.70 1micA16 TRP 9 HA 0.01 0.01 0.10 -0.75 4.62 3.99 1micA16 TRP 9 HB2 0.01 -0.00 0.04 -0.04 3.23 3.23 1micA16 TRP 9 HB3 -0.01 -0.01 0.09 -0.04 3.23 3.26 1micA16 TRP 9 HD1 -0.07 -0.00 0.02 -0.04 7.22 7.12 1micA16 TRP 9 HE1 -0.06 0.00 0.00 -0.04 10.20 10.10 1micA16 TRP 9 HE3 0.00 -0.02 0.00 -0.04 7.59 7.53 1micA16 TRP 9 HZ2 -0.03 0.00 0.00 -0.04 7.44 7.38 1micA16 TRP 9 HZ3 0.00 -0.01 -0.02 -0.04 7.13 7.07 1micA16 TRP 9 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.14 1micA16 TRP 11 H 0.18 0.13 -0.01 -0.55 7.97 7.73 1micA16 TRP 11 HA 0.06 -0.01 0.02 -0.75 4.62 3.92 1micA16 TRP 11 HB2 -0.00 -0.02 0.07 -0.04 3.23 3.23 1micA16 TRP 11 HB3 0.02 0.01 0.07 -0.04 3.23 3.28 1micA16 TRP 11 HD1 0.05 0.01 0.01 -0.04 7.22 7.24 1micA16 TRP 11 HE1 0.03 0.00 -0.01 -0.04 10.20 10.18 1micA16 TRP 11 HE3 -0.01 -0.01 0.01 -0.04 7.59 7.53 1micA16 TRP 11 HZ2 0.02 0.00 -0.01 -0.04 7.44 7.41 1micA16 TRP 11 HZ3 -0.00 -0.01 -0.03 -0.04 7.13 7.05 1micA16 TRP 11 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.14 1micA16 TRP 13 H 0.30 0.12 0.03 -0.55 7.97 7.88 1micA16 TRP 13 HA 0.09 -0.00 0.08 -0.75 4.62 4.03 1micA16 TRP 13 HB2 0.03 -0.01 0.06 -0.04 3.23 3.27 1micA16 TRP 13 HB3 0.05 0.00 0.08 -0.04 3.23 3.31 1micA16 TRP 13 HD1 0.03 0.00 0.01 -0.04 7.22 7.23 1micA16 TRP 13 HE1 0.02 -0.00 -0.01 -0.04 10.20 10.17 1micA16 TRP 13 HE3 0.04 -0.00 0.03 -0.04 7.59 7.61 1micA16 TRP 13 HZ2 0.03 -0.00 0.00 -0.04 7.44 7.42 1micA16 TRP 13 HZ3 0.02 -0.00 0.01 -0.04 7.13 7.12 1micA16 TRP 13 HH2 0.02 -0.00 0.00 -0.04 7.19 7.17 1micA16 TRP 15 H -0.20 0.21 0.01 -0.55 7.97 7.45 1micA16 TRP 15 HA -0.01 0.04 -0.00 -0.75 4.62 3.89 1micA16 TRP 15 HB2 -0.01 0.00 -0.02 -0.04 3.23 3.16 1micA16 TRP 15 HB3 -0.04 -0.01 -0.04 -0.04 3.23 3.10 1micA16 TRP 15 HD1 -0.01 0.00 0.01 -0.04 7.22 7.18 1micA16 TRP 15 HE1 -0.01 -0.00 0.01 -0.04 10.20 10.15 1micA16 TRP 15 HE3 -0.15 -0.01 0.07 -0.04 7.59 7.46 1micA16 TRP 15 HZ2 -0.02 -0.00 0.01 -0.04 7.44 7.38 1micA16 TRP 15 HZ3 -0.14 -0.01 0.02 -0.04 7.13 6.95 1micA16 TRP 15 HH2 -0.05 -0.00 0.01 -0.04 7.19 7.10