============================================================================= 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 -1.475 -4.969 3.366 -99.200 -91.000 TRP6 6 1.020 0.410 -6.415 3.055 -99.200 -91.000 TRP 7 1.040 -3.080 2.166 -6.021 -99.200 -91.000 TRP6 7 1.020 -0.758 2.247 -6.579 -99.200 -91.000 TRP 8 1.040 -7.760 4.889 4.783 -99.200 -91.000 TRP6 8 1.020 -5.584 4.655 5.760 -99.200 -91.000 TRP 9 1.040 -12.511 -4.421 2.123 -99.200 -91.000 TRP6 9 1.020 -11.749 -4.269 4.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1micA15 VAL 1 H 0.01 0.00 -0.02 -0.55 8.24 7.68 1micA15 VAL 1 HA 0.02 -0.10 0.12 -0.75 4.13 3.41 1micA15 VAL 1 HB 0.01 0.00 0.11 -0.04 2.12 2.20 1micA15 VAL 1 HG13 0.02 0.00 -0.08 -0.04 0.97 0.86 1micA15 VAL 1 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 1micA15 GLY 2 H 0.02 0.08 0.01 -0.55 8.43 7.99 1micA15 GLY 2 HA2 0.01 0.10 0.44 -0.51 4.01 4.05 1micA15 GLY 2 HA3 0.02 -0.04 0.39 -0.51 4.01 3.87 1micA15 ALA 3 H 0.02 0.18 0.05 -0.55 8.40 8.11 1micA15 ALA 3 HA 0.02 0.17 0.30 -0.75 4.34 4.08 1micA15 ALA 3 HB3 0.02 0.03 -0.10 -0.04 1.41 1.31 1micA15 ALA 5 H 0.07 0.06 0.04 -0.55 8.40 8.03 1micA15 ALA 5 HA 0.05 -0.00 0.07 -0.75 4.34 3.70 1micA15 ALA 5 HB3 0.07 0.00 0.07 -0.04 1.41 1.51 1micA15 VAL 7 H 0.04 0.09 0.05 -0.55 8.24 7.87 1micA15 VAL 7 HA 0.03 0.01 0.15 -0.75 4.13 3.56 1micA15 VAL 7 HB -0.09 0.00 0.09 -0.04 2.12 2.08 1micA15 VAL 7 HG13 -0.01 0.00 0.06 -0.04 0.97 0.98 1micA15 VAL 7 HG23 -0.00 -0.00 0.03 -0.04 0.95 0.94 1micA15 TRP 9 H 0.16 0.08 0.00 -0.55 7.97 7.67 1micA15 TRP 9 HA -0.00 0.01 0.10 -0.75 4.62 3.98 1micA15 TRP 9 HB2 -0.03 -0.00 0.03 -0.04 3.23 3.19 1micA15 TRP 9 HB3 -0.06 -0.00 0.07 -0.04 3.23 3.19 1micA15 TRP 9 HD1 -0.11 -0.01 0.04 -0.04 7.22 7.10 1micA15 TRP 9 HE1 -0.11 0.00 0.01 -0.04 10.20 10.07 1micA15 TRP 9 HE3 -0.01 -0.02 0.02 -0.04 7.59 7.54 1micA15 TRP 9 HZ2 -0.05 0.00 0.00 -0.04 7.44 7.35 1micA15 TRP 9 HZ3 -0.01 0.00 0.00 -0.04 7.13 7.08 1micA15 TRP 9 HH2 -0.02 0.00 0.00 -0.04 7.19 7.13 1micA15 TRP 11 H 0.11 0.12 0.00 -0.55 7.97 7.65 1micA15 TRP 11 HA 0.03 -0.01 0.08 -0.75 4.62 3.97 1micA15 TRP 11 HB2 -0.03 -0.01 0.05 -0.04 3.23 3.20 1micA15 TRP 11 HB3 -0.01 0.01 0.07 -0.04 3.23 3.25 1micA15 TRP 11 HD1 0.03 0.00 0.01 -0.04 7.22 7.22 1micA15 TRP 11 HE1 0.03 0.00 -0.00 -0.04 10.20 10.18 1micA15 TRP 11 HE3 -0.02 -0.01 0.01 -0.04 7.59 7.53 1micA15 TRP 11 HZ2 0.02 0.00 -0.00 -0.04 7.44 7.42 1micA15 TRP 11 HZ3 -0.00 -0.01 -0.02 -0.04 7.13 7.06 1micA15 TRP 11 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.15 1micA15 TRP 13 H 0.28 0.15 0.01 -0.55 7.97 7.87 1micA15 TRP 13 HA 0.08 -0.01 0.06 -0.75 4.62 4.00 1micA15 TRP 13 HB2 0.02 -0.01 0.06 -0.04 3.23 3.26 1micA15 TRP 13 HB3 0.04 0.00 0.07 -0.04 3.23 3.30 1micA15 TRP 13 HD1 0.03 0.00 0.02 -0.04 7.22 7.24 1micA15 TRP 13 HE1 0.03 0.00 -0.00 -0.04 10.20 10.19 1micA15 TRP 13 HE3 0.02 -0.01 0.02 -0.04 7.59 7.58 1micA15 TRP 13 HZ2 0.03 -0.00 -0.00 -0.04 7.44 7.43 1micA15 TRP 13 HZ3 0.02 -0.00 0.00 -0.04 7.13 7.11 1micA15 TRP 13 HH2 0.02 -0.00 -0.00 -0.04 7.19 7.17 1micA15 TRP 15 H -0.12 0.24 0.01 -0.55 7.97 7.55 1micA15 TRP 15 HA 0.02 0.01 -0.01 -0.75 4.62 3.89 1micA15 TRP 15 HB2 0.00 0.01 0.02 -0.04 3.23 3.22 1micA15 TRP 15 HB3 -0.02 -0.01 0.06 -0.04 3.23 3.22 1micA15 TRP 15 HD1 0.00 0.00 0.02 -0.04 7.22 7.20 1micA15 TRP 15 HE1 0.00 -0.00 0.01 -0.04 10.20 10.17 1micA15 TRP 15 HE3 -0.07 -0.01 0.04 -0.04 7.59 7.50 1micA15 TRP 15 HZ2 -0.00 -0.00 0.01 -0.04 7.44 7.40 1micA15 TRP 15 HZ3 -0.06 -0.01 -0.00 -0.04 7.13 7.02 1micA15 TRP 15 HH2 -0.02 -0.00 0.00 -0.04 7.19 7.13