============================================================================= 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 -1.224 -5.022 3.824 -99.200 -91.000 TRP6 6 1.020 0.676 -6.411 3.374 -99.200 -91.000 TRP 7 1.040 -3.346 2.151 -5.742 -99.200 -91.000 TRP6 7 1.020 -1.139 2.592 -6.550 -99.200 -91.000 TRP 8 1.040 -7.648 5.501 4.327 -99.200 -91.000 TRP6 8 1.020 -5.314 6.019 4.495 -99.200 -91.000 TRP 9 1.040 -11.338 -5.281 1.028 -99.200 -91.000 TRP6 9 1.020 -9.746 -5.926 2.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1micA19 VAL 1 H 0.01 0.00 0.05 -0.55 8.24 7.75 1micA19 VAL 1 HA 0.02 -0.06 0.11 -0.75 4.13 3.44 1micA19 VAL 1 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 1micA19 VAL 1 HG13 0.01 0.02 0.10 -0.04 0.97 1.05 1micA19 VAL 1 HG23 0.01 -0.01 0.04 -0.04 0.95 0.94 1micA19 GLY 2 H 0.02 0.04 0.02 -0.55 8.43 7.96 1micA19 GLY 2 HA2 0.01 0.09 0.36 -0.51 4.01 3.96 1micA19 GLY 2 HA3 0.01 -0.04 0.40 -0.51 4.01 3.87 1micA19 ALA 3 H 0.02 0.17 0.07 -0.55 8.40 8.11 1micA19 ALA 3 HA 0.02 0.29 0.65 -0.75 4.34 4.54 1micA19 ALA 3 HB3 0.01 0.01 -0.01 -0.04 1.41 1.39 1micA19 ALA 5 H 0.06 0.06 0.02 -0.55 8.40 7.99 1micA19 ALA 5 HA 0.04 0.00 0.05 -0.75 4.34 3.68 1micA19 ALA 5 HB3 0.06 0.00 0.07 -0.04 1.41 1.50 1micA19 VAL 7 H 0.03 0.09 0.03 -0.55 8.24 7.85 1micA19 VAL 7 HA 0.02 0.00 0.14 -0.75 4.13 3.54 1micA19 VAL 7 HB -0.09 0.00 0.09 -0.04 2.12 2.08 1micA19 VAL 7 HG13 -0.02 0.00 0.06 -0.04 0.97 0.97 1micA19 VAL 7 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.93 1micA19 TRP 9 H 0.07 0.09 0.00 -0.55 7.97 7.58 1micA19 TRP 9 HA -0.05 0.01 0.10 -0.75 4.62 3.93 1micA19 TRP 9 HB2 -0.08 -0.00 0.03 -0.04 3.23 3.14 1micA19 TRP 9 HB3 -0.13 -0.00 0.07 -0.04 3.23 3.12 1micA19 TRP 9 HD1 -0.10 -0.00 0.04 -0.04 7.22 7.11 1micA19 TRP 9 HE1 -0.01 0.00 0.01 -0.04 10.20 10.16 1micA19 TRP 9 HE3 -0.03 -0.02 0.02 -0.04 7.59 7.52 1micA19 TRP 9 HZ2 0.00 0.00 0.00 -0.04 7.44 7.41 1micA19 TRP 9 HZ3 -0.01 0.00 0.00 -0.04 7.13 7.08 1micA19 TRP 9 HH2 -0.00 0.00 0.00 -0.04 7.19 7.15 1micA19 TRP 11 H -0.05 0.13 -0.00 -0.55 7.97 7.49 1micA19 TRP 11 HA -0.05 -0.01 0.08 -0.75 4.62 3.88 1micA19 TRP 11 HB2 -0.10 -0.02 0.05 -0.04 3.23 3.12 1micA19 TRP 11 HB3 -0.10 0.01 0.06 -0.04 3.23 3.16 1micA19 TRP 11 HD1 -0.02 0.01 0.01 -0.04 7.22 7.17 1micA19 TRP 11 HE1 -0.00 0.00 -0.01 -0.04 10.20 10.15 1micA19 TRP 11 HE3 -0.05 -0.01 0.00 -0.04 7.59 7.49 1micA19 TRP 11 HZ2 -0.00 0.00 -0.00 -0.04 7.44 7.40 1micA19 TRP 11 HZ3 -0.02 -0.01 -0.02 -0.04 7.13 7.05 1micA19 TRP 11 HH2 -0.00 -0.00 -0.01 -0.04 7.19 7.13 1micA19 TRP 13 H 0.24 0.16 0.01 -0.55 7.97 7.84 1micA19 TRP 13 HA -0.02 -0.03 0.08 -0.75 4.62 3.90 1micA19 TRP 13 HB2 -0.02 -0.02 0.06 -0.04 3.23 3.22 1micA19 TRP 13 HB3 0.01 0.02 0.08 -0.04 3.23 3.30 1micA19 TRP 13 HD1 0.02 0.01 0.01 -0.04 7.22 7.23 1micA19 TRP 13 HE1 0.02 -0.00 0.00 -0.04 10.20 10.17 1micA19 TRP 13 HE3 -0.06 -0.01 0.04 -0.04 7.59 7.52 1micA19 TRP 13 HZ2 -0.00 -0.00 0.00 -0.04 7.44 7.40 1micA19 TRP 13 HZ3 -0.06 0.00 0.02 -0.04 7.13 7.05 1micA19 TRP 13 HH2 -0.02 -0.00 0.00 -0.04 7.19 7.13 1micA19 TRP 15 H 0.36 0.04 0.00 -0.55 7.97 7.82 1micA19 TRP 15 HA 0.02 -0.00 0.01 -0.75 4.62 3.90 1micA19 TRP 15 HB2 0.02 -0.01 0.06 -0.04 3.23 3.26 1micA19 TRP 15 HB3 0.02 -0.00 0.05 -0.04 3.23 3.26 1micA19 TRP 15 HD1 0.01 0.00 0.01 -0.04 7.22 7.20 1micA19 TRP 15 HE1 0.00 -0.00 0.00 -0.04 10.20 10.16 1micA19 TRP 15 HE3 0.01 -0.01 0.03 -0.04 7.59 7.59 1micA19 TRP 15 HZ2 0.01 -0.00 0.00 -0.04 7.44 7.41 1micA19 TRP 15 HZ3 0.04 -0.01 0.01 -0.04 7.13 7.14 1micA19 TRP 15 HH2 0.05 -0.00 0.01 -0.04 7.19 7.21