============================================================================= 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 -1.879 9.806 1.666 -99.200 -91.000 TRP6 6 1.020 -4.229 9.548 1.416 -99.200 -91.000 TRP 7 1.040 -5.472 3.073 8.324 -99.200 -91.000 TRP6 7 1.020 -6.518 4.436 6.667 -99.200 -91.000 TRP 8 1.040 3.717 1.971 13.248 -99.200 -91.000 TRP6 8 1.020 4.087 -0.297 13.325 -99.200 -91.000 TRP 9 1.040 3.380 -0.375 1.900 -99.200 -91.000 TRP6 9 1.020 5.712 -0.542 2.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c4dA1 VAL 1 HA 0.00 -0.09 0.17 -0.75 4.13 3.46 1c4dA1 VAL 1 HB 0.00 -0.01 0.01 -0.04 2.12 2.09 1c4dA1 VAL 1 HG13 0.01 -0.03 -0.33 -0.04 0.97 0.58 1c4dA1 VAL 1 HG23 0.00 -0.02 0.02 -0.04 0.95 0.91 1c4dA1 GLY 2 H 0.01 0.13 0.01 -0.55 8.43 8.03 1c4dA1 GLY 2 HA2 0.03 -0.02 0.33 -0.51 4.01 3.84 1c4dA1 GLY 2 HA3 0.01 0.18 0.66 -0.51 4.01 4.35 1c4dA1 ALA 3 H -0.02 0.29 -0.12 -0.55 8.40 8.00 1c4dA1 ALA 3 HA -0.01 0.04 0.10 -0.75 4.34 3.71 1c4dA1 ALA 3 HB3 0.02 0.06 0.17 -0.04 1.41 1.61 1c4dA1 ALA 5 HA -0.03 -0.03 0.08 -0.75 4.34 3.61 1c4dA1 ALA 5 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 1c4dA1 VAL 7 HA -0.03 -0.01 0.09 -0.75 4.13 3.44 1c4dA1 VAL 7 HB -0.01 -0.04 0.06 -0.04 2.12 2.09 1c4dA1 VAL 7 HG13 0.00 -0.01 0.03 -0.04 0.97 0.96 1c4dA1 VAL 7 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.93 1c4dA1 TRP 9 HA -0.16 0.01 0.09 -0.75 4.62 3.81 1c4dA1 TRP 9 HB2 -0.12 -0.03 0.06 -0.04 3.23 3.10 1c4dA1 TRP 9 HB3 -0.19 -0.01 0.06 -0.04 3.23 3.05 1c4dA1 TRP 9 HD1 -0.05 -0.01 0.03 -0.04 7.22 7.14 1c4dA1 TRP 9 HE1 -0.02 -0.02 0.01 -0.04 10.20 10.12 1c4dA1 TRP 9 HE3 -0.14 0.02 0.00 -0.04 7.59 7.44 1c4dA1 TRP 9 HZ2 0.00 -0.02 0.00 -0.04 7.44 7.38 1c4dA1 TRP 9 HZ3 0.04 -0.02 -0.01 -0.04 7.13 7.10 1c4dA1 TRP 9 HH2 0.03 -0.04 -0.00 -0.04 7.19 7.14 1c4dA1 TRP 11 HA -0.09 0.03 0.11 -0.75 4.62 3.91 1c4dA1 TRP 11 HB2 -0.08 -0.03 0.07 -0.04 3.23 3.15 1c4dA1 TRP 11 HB3 -0.07 -0.03 0.06 -0.04 3.23 3.14 1c4dA1 TRP 11 HD1 -0.08 0.00 0.04 -0.04 7.22 7.15 1c4dA1 TRP 11 HE1 -0.02 -0.03 -0.02 -0.04 10.20 10.10 1c4dA1 TRP 11 HE3 -0.08 0.01 -0.00 -0.04 7.59 7.48 1c4dA1 TRP 11 HZ2 0.05 -0.03 -0.05 -0.04 7.44 7.37 1c4dA1 TRP 11 HZ3 -0.04 -0.02 -0.03 -0.04 7.13 7.00 1c4dA1 TRP 11 HH2 0.09 -0.04 -0.04 -0.04 7.19 7.16 1c4dA1 TRP 13 HA -0.15 0.09 0.10 -0.75 4.62 3.90 1c4dA1 TRP 13 HB2 -0.10 -0.04 0.05 -0.04 3.23 3.11 1c4dA1 TRP 13 HB3 -0.09 0.05 0.06 -0.04 3.23 3.21 1c4dA1 TRP 13 HD1 -0.04 0.03 0.01 -0.04 7.22 7.18 1c4dA1 TRP 13 HE1 -0.01 -0.03 -0.04 -0.04 10.20 10.08 1c4dA1 TRP 13 HE3 -0.05 0.01 0.04 -0.04 7.59 7.55 1c4dA1 TRP 13 HZ2 0.00 -0.03 -0.01 -0.04 7.44 7.37 1c4dA1 TRP 13 HZ3 -0.01 -0.02 0.03 -0.04 7.13 7.09 1c4dA1 TRP 13 HH2 0.00 -0.04 0.02 -0.04 7.19 7.13 1c4dA1 TRP 15 HA -0.07 0.06 0.06 -0.75 4.62 3.92 1c4dA1 TRP 15 HB2 -0.02 -0.02 0.05 -0.04 3.23 3.20 1c4dA1 TRP 15 HB3 -0.02 -0.04 0.03 -0.04 3.23 3.16 1c4dA1 TRP 15 HD1 -0.03 0.02 0.02 -0.04 7.22 7.19 1c4dA1 TRP 15 HE1 -0.02 -0.00 0.01 -0.04 10.20 10.15 1c4dA1 TRP 15 HE3 0.00 -0.00 -0.01 -0.04 7.59 7.54 1c4dA1 TRP 15 HZ2 -0.00 -0.01 -0.00 -0.04 7.44 7.39 1c4dA1 TRP 15 HZ3 0.02 -0.03 -0.02 -0.04 7.13 7.06 1c4dA1 TRP 15 HH2 0.01 -0.03 -0.01 -0.04 7.19 7.12