============================================================================= 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 -1.208 -5.207 3.689 -99.200 -91.000 TRP6 6 1.020 0.717 -6.572 3.283 -99.200 -91.000 TRP 7 1.040 -3.183 2.041 -5.828 -99.200 -91.000 TRP6 7 1.020 -1.021 2.230 -6.829 -99.200 -91.000 TRP 8 1.040 -7.715 5.040 4.318 -99.200 -91.000 TRP6 8 1.020 -5.408 5.430 4.837 -99.200 -91.000 TRP 9 1.040 -12.555 -4.848 1.698 -99.200 -91.000 TRP6 9 1.020 -12.020 -5.087 4.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1micA12 VAL 1 H 0.01 0.00 0.01 -0.55 8.24 7.71 1micA12 VAL 1 HA 0.02 -0.06 0.11 -0.75 4.13 3.45 1micA12 VAL 1 HB 0.01 0.02 0.13 -0.04 2.12 2.24 1micA12 VAL 1 HG13 0.01 -0.01 0.04 -0.04 0.97 0.96 1micA12 VAL 1 HG23 0.01 -0.01 0.00 -0.04 0.95 0.91 1micA12 GLY 2 H 0.01 0.07 0.02 -0.55 8.43 7.99 1micA12 GLY 2 HA2 0.01 0.08 0.35 -0.51 4.01 3.94 1micA12 GLY 2 HA3 0.01 -0.04 0.40 -0.51 4.01 3.87 1micA12 ALA 3 H 0.02 0.15 0.08 -0.55 8.40 8.10 1micA12 ALA 3 HA 0.02 0.30 0.72 -0.75 4.34 4.63 1micA12 ALA 3 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1micA12 ALA 5 H 0.06 0.06 0.01 -0.55 8.40 7.98 1micA12 ALA 5 HA 0.04 0.01 0.05 -0.75 4.34 3.68 1micA12 ALA 5 HB3 0.05 -0.00 0.06 -0.04 1.41 1.49 1micA12 VAL 7 H 0.01 0.09 0.03 -0.55 8.24 7.82 1micA12 VAL 7 HA 0.01 0.00 0.14 -0.75 4.13 3.53 1micA12 VAL 7 HB -0.09 -0.00 0.09 -0.04 2.12 2.08 1micA12 VAL 7 HG13 -0.01 0.00 0.06 -0.04 0.97 0.97 1micA12 VAL 7 HG23 -0.05 -0.00 0.03 -0.04 0.95 0.89 1micA12 TRP 9 H 0.12 0.08 0.00 -0.55 7.97 7.63 1micA12 TRP 9 HA -0.03 0.01 0.10 -0.75 4.62 3.95 1micA12 TRP 9 HB2 -0.06 -0.01 0.03 -0.04 3.23 3.16 1micA12 TRP 9 HB3 -0.09 -0.00 0.07 -0.04 3.23 3.16 1micA12 TRP 9 HD1 -0.09 -0.00 0.04 -0.04 7.22 7.12 1micA12 TRP 9 HE1 -0.09 0.00 0.01 -0.04 10.20 10.09 1micA12 TRP 9 HE3 -0.02 -0.02 0.02 -0.04 7.59 7.53 1micA12 TRP 9 HZ2 -0.05 0.00 0.00 -0.04 7.44 7.36 1micA12 TRP 9 HZ3 -0.02 0.00 0.00 -0.04 7.13 7.07 1micA12 TRP 9 HH2 -0.03 0.00 0.00 -0.04 7.19 7.13 1micA12 TRP 11 H 0.11 0.14 -0.01 -0.55 7.97 7.66 1micA12 TRP 11 HA 0.03 -0.01 0.08 -0.75 4.62 3.96 1micA12 TRP 11 HB2 -0.03 -0.01 0.04 -0.04 3.23 3.19 1micA12 TRP 11 HB3 -0.01 0.01 0.06 -0.04 3.23 3.24 1micA12 TRP 11 HD1 0.04 0.01 0.01 -0.04 7.22 7.23 1micA12 TRP 11 HE1 0.03 0.00 -0.01 -0.04 10.20 10.19 1micA12 TRP 11 HE3 -0.02 -0.01 0.00 -0.04 7.59 7.52 1micA12 TRP 11 HZ2 0.02 0.00 -0.00 -0.04 7.44 7.42 1micA12 TRP 11 HZ3 -0.00 -0.00 -0.02 -0.04 7.13 7.06 1micA12 TRP 11 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.15 1micA12 TRP 13 H 0.31 0.18 0.02 -0.55 7.97 7.93 1micA12 TRP 13 HA 0.08 -0.01 0.06 -0.75 4.62 3.99 1micA12 TRP 13 HB2 0.04 -0.02 0.07 -0.04 3.23 3.28 1micA12 TRP 13 HB3 0.05 0.01 0.08 -0.04 3.23 3.33 1micA12 TRP 13 HD1 0.04 0.01 0.01 -0.04 7.22 7.23 1micA12 TRP 13 HE1 0.03 0.00 -0.00 -0.04 10.20 10.19 1micA12 TRP 13 HE3 0.01 -0.01 0.03 -0.04 7.59 7.57 1micA12 TRP 13 HZ2 0.02 -0.00 0.00 -0.04 7.44 7.42 1micA12 TRP 13 HZ3 -0.00 0.00 0.01 -0.04 7.13 7.10 1micA12 TRP 13 HH2 0.01 -0.00 0.00 -0.04 7.19 7.16 1micA12 TRP 15 H 0.08 0.22 0.01 -0.55 7.97 7.72 1micA12 TRP 15 HA 0.04 0.03 -0.05 -0.75 4.62 3.89 1micA12 TRP 15 HB2 0.02 0.01 -0.01 -0.04 3.23 3.21 1micA12 TRP 15 HB3 0.01 -0.01 0.02 -0.04 3.23 3.21 1micA12 TRP 15 HD1 0.01 0.00 0.01 -0.04 7.22 7.21 1micA12 TRP 15 HE1 0.01 -0.01 0.01 -0.04 10.20 10.18 1micA12 TRP 15 HE3 -0.01 -0.01 0.05 -0.04 7.59 7.59 1micA12 TRP 15 HZ2 0.01 -0.00 0.01 -0.04 7.44 7.42 1micA12 TRP 15 HZ3 -0.00 -0.01 0.01 -0.04 7.13 7.09 1micA12 TRP 15 HH2 0.01 -0.00 0.01 -0.04 7.19 7.16