============================================================================= 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 -1.183 -5.017 3.650 -99.200 -91.000 TRP6 6 1.020 0.764 -6.377 3.326 -99.200 -91.000 TRP 7 1.040 -3.435 1.961 -5.690 -99.200 -91.000 TRP6 7 1.020 -1.233 2.475 -6.464 -99.200 -91.000 TRP 8 1.040 -8.896 4.781 4.543 -99.200 -91.000 TRP6 8 1.020 -6.913 4.855 5.888 -99.200 -91.000 TRP 9 1.040 -12.061 -5.192 1.101 -99.200 -91.000 TRP6 9 1.020 -10.252 -5.795 2.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1micA14 VAL 1 H 0.01 0.00 0.07 -0.55 8.24 7.77 1micA14 VAL 1 HA 0.01 -0.04 0.14 -0.75 4.13 3.49 1micA14 VAL 1 HB 0.01 -0.04 0.03 -0.04 2.12 2.08 1micA14 VAL 1 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 1micA14 VAL 1 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 1micA14 GLY 2 H 0.01 0.08 0.06 -0.55 8.43 8.04 1micA14 GLY 2 HA2 0.01 0.00 0.33 -0.51 4.01 3.84 1micA14 GLY 2 HA3 0.02 -0.02 0.35 -0.51 4.01 3.85 1micA14 ALA 3 H 0.02 0.17 0.15 -0.55 8.40 8.20 1micA14 ALA 3 HA 0.02 0.17 0.33 -0.75 4.34 4.11 1micA14 ALA 3 HB3 0.02 0.02 -0.10 -0.04 1.41 1.31 1micA14 ALA 5 H 0.07 0.06 0.05 -0.55 8.40 8.03 1micA14 ALA 5 HA 0.04 0.01 0.07 -0.75 4.34 3.71 1micA14 ALA 5 HB3 0.05 -0.00 0.08 -0.04 1.41 1.50 1micA14 VAL 7 H 0.03 0.09 0.03 -0.55 8.24 7.84 1micA14 VAL 7 HA 0.02 0.01 0.14 -0.75 4.13 3.55 1micA14 VAL 7 HB -0.09 -0.00 0.08 -0.04 2.12 2.07 1micA14 VAL 7 HG13 -0.02 0.00 0.05 -0.04 0.97 0.97 1micA14 VAL 7 HG23 -0.01 0.00 0.02 -0.04 0.95 0.92 1micA14 TRP 9 H 0.13 0.12 -0.01 -0.55 7.97 7.66 1micA14 TRP 9 HA -0.01 0.01 0.10 -0.75 4.62 3.97 1micA14 TRP 9 HB2 -0.02 -0.00 0.04 -0.04 3.23 3.20 1micA14 TRP 9 HB3 -0.06 -0.00 0.08 -0.04 3.23 3.21 1micA14 TRP 9 HD1 -0.05 -0.01 0.03 -0.04 7.22 7.15 1micA14 TRP 9 HE1 0.01 0.00 0.00 -0.04 10.20 10.17 1micA14 TRP 9 HE3 -0.00 -0.01 0.02 -0.04 7.59 7.55 1micA14 TRP 9 HZ2 0.01 -0.00 0.00 -0.04 7.44 7.41 1micA14 TRP 9 HZ3 0.01 0.00 0.00 -0.04 7.13 7.10 1micA14 TRP 9 HH2 0.01 0.00 0.00 -0.04 7.19 7.16 1micA14 TRP 11 H -0.03 0.13 -0.01 -0.55 7.97 7.52 1micA14 TRP 11 HA -0.05 -0.01 0.02 -0.75 4.62 3.84 1micA14 TRP 11 HB2 -0.10 -0.02 0.06 -0.04 3.23 3.14 1micA14 TRP 11 HB3 -0.10 0.00 0.07 -0.04 3.23 3.15 1micA14 TRP 11 HD1 -0.04 0.01 0.01 -0.04 7.22 7.16 1micA14 TRP 11 HE1 -0.01 0.00 -0.02 -0.04 10.20 10.13 1micA14 TRP 11 HE3 -0.05 -0.01 0.00 -0.04 7.59 7.49 1micA14 TRP 11 HZ2 -0.01 0.00 -0.01 -0.04 7.44 7.38 1micA14 TRP 11 HZ3 -0.02 -0.01 -0.02 -0.04 7.13 7.04 1micA14 TRP 11 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.12 1micA14 TRP 13 H 0.22 0.12 0.03 -0.55 7.97 7.80 1micA14 TRP 13 HA -0.01 -0.02 0.09 -0.75 4.62 3.93 1micA14 TRP 13 HB2 -0.02 -0.02 0.06 -0.04 3.23 3.21 1micA14 TRP 13 HB3 0.01 0.02 0.08 -0.04 3.23 3.29 1micA14 TRP 13 HD1 0.04 0.02 0.01 -0.04 7.22 7.25 1micA14 TRP 13 HE1 0.04 -0.01 -0.01 -0.04 10.20 10.18 1micA14 TRP 13 HE3 -0.02 -0.00 0.03 -0.04 7.59 7.56 1micA14 TRP 13 HZ2 0.02 -0.01 0.00 -0.04 7.44 7.42 1micA14 TRP 13 HZ3 0.00 -0.00 0.01 -0.04 7.13 7.10 1micA14 TRP 13 HH2 0.01 -0.01 0.00 -0.04 7.19 7.16 1micA14 TRP 15 H 0.33 0.04 0.00 -0.55 7.97 7.79 1micA14 TRP 15 HA -0.00 -0.01 -0.04 -0.75 4.62 3.82 1micA14 TRP 15 HB2 -0.01 -0.01 0.07 -0.04 3.23 3.23 1micA14 TRP 15 HB3 0.01 -0.00 0.05 -0.04 3.23 3.24 1micA14 TRP 15 HD1 0.01 0.00 0.01 -0.04 7.22 7.19 1micA14 TRP 15 HE1 0.00 -0.00 -0.00 -0.04 10.20 10.15 1micA14 TRP 15 HE3 -0.05 -0.00 0.04 -0.04 7.59 7.54 1micA14 TRP 15 HZ2 0.01 -0.00 -0.00 -0.04 7.44 7.40 1micA14 TRP 15 HZ3 -0.00 -0.01 0.01 -0.04 7.13 7.09 1micA14 TRP 15 HH2 0.04 -0.01 -0.00 -0.04 7.19 7.18