============================================================================= 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 -2.441 8.590 10.556 -99.200 -91.000 TRP6 6 1.020 -0.948 7.546 12.007 -99.200 -91.000 TRP 7 1.040 5.483 10.675 7.309 -99.200 -91.000 TRP6 7 1.020 6.887 9.228 8.474 -99.200 -91.000 TRP 8 1.040 0.326 11.877 -2.737 -99.200 -91.000 TRP6 8 1.020 2.190 10.672 -3.442 -99.200 -91.000 TRP 9 1.040 -6.717 11.580 6.107 -99.200 -91.000 TRP6 9 1.020 -7.764 9.901 4.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1grmA2 VAL 1 HA 0.09 0.11 0.18 -0.75 4.13 3.76 1grmA2 VAL 1 HB 0.05 -0.09 0.10 -0.04 2.12 2.14 1grmA2 VAL 1 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.88 1grmA2 VAL 1 HG23 0.05 -0.02 0.03 -0.04 0.95 0.97 1grmA2 GLY 2 H 0.11 0.48 -0.08 -0.55 8.43 8.40 1grmA2 GLY 2 HA2 0.08 -0.10 0.31 -0.51 4.01 3.79 1grmA2 GLY 2 HA3 0.07 -0.02 0.55 -0.51 4.01 4.10 1grmA2 ALA 3 H 0.08 0.21 0.04 -0.55 8.40 8.18 1grmA2 ALA 3 HA 0.14 0.54 0.61 -0.75 4.34 4.88 1grmA2 ALA 3 HB3 0.18 -0.04 0.02 -0.04 1.41 1.53 1grmA2 ALA 5 HA 0.13 0.23 0.13 -0.75 4.34 4.08 1grmA2 ALA 5 HB3 0.13 -0.06 0.06 -0.04 1.41 1.49 1grmA2 VAL 7 HA 0.21 0.25 0.17 -0.75 4.13 4.00 1grmA2 VAL 7 HB 0.12 -0.05 0.03 -0.04 2.12 2.18 1grmA2 VAL 7 HG13 0.11 -0.04 0.04 -0.04 0.97 1.04 1grmA2 VAL 7 HG23 0.09 -0.03 0.06 -0.04 0.95 1.03 1grmA2 TRP 9 HA 0.17 0.13 0.21 -0.75 4.62 4.36 1grmA2 TRP 9 HB2 -0.01 -0.08 0.10 -0.04 3.23 3.21 1grmA2 TRP 9 HB3 -0.03 -0.01 0.14 -0.04 3.23 3.29 1grmA2 TRP 9 HD1 0.01 -0.04 0.05 -0.04 7.22 7.20 1grmA2 TRP 9 HE1 -0.04 -0.07 0.01 -0.04 10.20 10.06 1grmA2 TRP 9 HE3 -0.10 0.05 0.07 -0.04 7.59 7.57 1grmA2 TRP 9 HZ2 -0.08 -0.06 -0.00 -0.04 7.44 7.26 1grmA2 TRP 9 HZ3 -0.12 -0.03 0.01 -0.04 7.13 6.95 1grmA2 TRP 9 HH2 -0.10 -0.05 -0.00 -0.04 7.19 6.99 1grmA2 TRP 11 HA -0.18 -0.07 0.08 -0.75 4.62 3.70 1grmA2 TRP 11 HB2 -0.12 0.02 0.09 -0.04 3.23 3.18 1grmA2 TRP 11 HB3 -0.16 -0.06 0.05 -0.04 3.23 3.03 1grmA2 TRP 11 HD1 -0.17 -0.00 0.01 -0.04 7.22 7.02 1grmA2 TRP 11 HE1 -0.14 -0.05 -0.01 -0.04 10.20 9.95 1grmA2 TRP 11 HE3 -0.09 0.06 0.03 -0.04 7.59 7.56 1grmA2 TRP 11 HZ2 -0.10 -0.05 -0.01 -0.04 7.44 7.25 1grmA2 TRP 11 HZ3 -0.06 -0.00 -0.00 -0.04 7.13 7.02 1grmA2 TRP 11 HH2 -0.06 -0.04 -0.01 -0.04 7.19 7.04 1grmA2 TRP 13 HA -0.05 -0.09 0.13 -0.75 4.62 3.86 1grmA2 TRP 13 HB2 -0.02 0.06 0.11 -0.04 3.23 3.34 1grmA2 TRP 13 HB3 -0.07 -0.04 0.08 -0.04 3.23 3.15 1grmA2 TRP 13 HD1 -0.05 -0.02 0.03 -0.04 7.22 7.14 1grmA2 TRP 13 HE1 -0.02 -0.05 0.01 -0.04 10.20 10.10 1grmA2 TRP 13 HE3 0.01 0.14 -0.05 -0.04 7.59 7.65 1grmA2 TRP 13 HZ2 -0.01 -0.05 -0.01 -0.04 7.44 7.33 1grmA2 TRP 13 HZ3 0.01 0.04 -0.07 -0.04 7.13 7.06 1grmA2 TRP 13 HH2 -0.00 -0.03 -0.03 -0.04 7.19 7.09 1grmA2 TRP 15 HA 0.06 -0.09 0.09 -0.75 4.62 3.93 1grmA2 TRP 15 HB2 0.23 0.12 0.12 -0.04 3.23 3.67 1grmA2 TRP 15 HB3 0.24 -0.06 0.06 -0.04 3.23 3.44 1grmA2 TRP 15 HD1 0.10 -0.03 0.03 -0.04 7.22 7.27 1grmA2 TRP 15 HE1 0.06 -0.05 0.01 -0.04 10.20 10.18 1grmA2 TRP 15 HE3 0.13 0.17 -0.03 -0.04 7.59 7.82 1grmA2 TRP 15 HZ2 0.05 -0.05 -0.00 -0.04 7.44 7.39 1grmA2 TRP 15 HZ3 0.07 0.04 -0.06 -0.04 7.13 7.14 1grmA2 TRP 15 HH2 0.05 -0.03 -0.02 -0.04 7.19 7.14