============================================================================= 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 -0.287 8.852 5.740 -99.200 -91.000 TRP6 6 1.020 1.146 7.468 7.083 -99.200 -91.000 TRP 7 1.040 8.323 7.649 1.095 -99.200 -91.000 TRP6 7 1.020 8.366 6.121 2.948 -99.200 -91.000 TRP 8 1.040 1.775 9.532 -7.677 -99.200 -91.000 TRP6 8 1.020 2.829 7.454 -8.268 -99.200 -91.000 TRP 9 1.040 -4.330 13.151 1.090 -99.200 -91.000 TRP6 9 1.020 -6.166 11.718 0.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nruB1 VAL 1 H 0.07 0.00 0.09 -0.55 8.24 7.86 1nruB1 VAL 1 HA 0.11 0.10 0.25 -0.75 4.13 3.83 1nruB1 VAL 1 HB 0.09 -0.02 -0.04 -0.04 2.12 2.11 1nruB1 VAL 1 HG13 0.06 -0.02 0.05 -0.04 0.97 1.01 1nruB1 VAL 1 HG23 0.06 -0.02 0.03 -0.04 0.95 0.98 1nruB1 GLY 2 H 0.15 0.67 0.21 -0.55 8.43 8.90 1nruB1 GLY 2 HA2 0.14 -0.03 0.23 -0.51 4.01 3.84 1nruB1 GLY 2 HA3 0.12 0.11 0.75 -0.51 4.01 4.49 1nruB1 ALA 3 H 0.16 0.16 0.10 -0.55 8.40 8.26 1nruB1 ALA 3 HA 0.43 0.35 0.68 -0.75 4.34 5.04 1nruB1 ALA 3 HB3 0.30 -0.00 0.11 -0.04 1.41 1.77 1nruB1 ALA 5 H 0.16 0.16 -0.03 -0.55 8.40 8.14 1nruB1 ALA 5 HA 0.19 0.09 0.08 -0.75 4.34 3.95 1nruB1 ALA 5 HB3 0.07 -0.02 0.05 -0.04 1.41 1.47 1nruB1 VAL 7 H 0.18 0.13 0.02 -0.55 8.24 8.02 1nruB1 VAL 7 HA 0.23 0.07 0.23 -0.75 4.13 3.90 1nruB1 VAL 7 HB 0.11 -0.02 0.11 -0.04 2.12 2.28 1nruB1 VAL 7 HG13 0.05 -0.01 0.06 -0.04 0.97 1.02 1nruB1 VAL 7 HG23 0.13 -0.01 0.05 -0.04 0.95 1.09 1nruB1 TRP 9 H 0.33 0.59 0.19 -0.55 7.97 8.53 1nruB1 TRP 9 HA 0.14 -0.00 0.14 -0.75 4.62 4.14 1nruB1 TRP 9 HB2 0.16 -0.04 0.06 -0.04 3.23 3.37 1nruB1 TRP 9 HB3 0.07 -0.02 0.07 -0.04 3.23 3.32 1nruB1 TRP 9 HD1 0.10 -0.08 0.04 -0.04 7.22 7.24 1nruB1 TRP 9 HE1 -0.04 -0.01 0.01 -0.04 10.20 10.12 1nruB1 TRP 9 HE3 -0.00 -0.07 0.09 -0.04 7.59 7.56 1nruB1 TRP 9 HZ2 -0.08 -0.00 -0.01 -0.04 7.44 7.31 1nruB1 TRP 9 HZ3 -0.03 -0.00 0.01 -0.04 7.13 7.07 1nruB1 TRP 9 HH2 -0.07 0.01 -0.01 -0.04 7.19 7.08 1nruB1 TRP 11 H -0.04 0.13 0.04 -0.55 7.97 7.54 1nruB1 TRP 11 HA -0.25 0.00 0.10 -0.75 4.62 3.73 1nruB1 TRP 11 HB2 -0.17 -0.02 0.09 -0.04 3.23 3.09 1nruB1 TRP 11 HB3 -0.22 -0.00 0.05 -0.04 3.23 3.02 1nruB1 TRP 11 HD1 -0.16 -0.00 0.02 -0.04 7.22 7.04 1nruB1 TRP 11 HE1 -0.11 -0.00 0.00 -0.04 10.20 10.05 1nruB1 TRP 11 HE3 -0.12 0.04 0.06 -0.04 7.59 7.52 1nruB1 TRP 11 HZ2 -0.08 -0.00 -0.01 -0.04 7.44 7.30 1nruB1 TRP 11 HZ3 -0.07 0.01 -0.03 -0.04 7.13 7.00 1nruB1 TRP 11 HH2 -0.06 -0.00 -0.02 -0.04 7.19 7.07 1nruB1 TRP 13 H -0.01 0.16 0.04 -0.55 7.97 7.61 1nruB1 TRP 13 HA -0.09 -0.00 0.15 -0.75 4.62 3.92 1nruB1 TRP 13 HB2 -0.06 -0.01 0.12 -0.04 3.23 3.25 1nruB1 TRP 13 HB3 -0.11 -0.00 0.09 -0.04 3.23 3.17 1nruB1 TRP 13 HD1 -0.06 0.00 0.04 -0.04 7.22 7.16 1nruB1 TRP 13 HE1 -0.02 0.00 0.01 -0.04 10.20 10.15 1nruB1 TRP 13 HE3 -0.01 0.04 -0.06 -0.04 7.59 7.52 1nruB1 TRP 13 HZ2 -0.01 0.00 -0.01 -0.04 7.44 7.38 1nruB1 TRP 13 HZ3 0.00 0.02 -0.10 -0.04 7.13 7.01 1nruB1 TRP 13 HH2 -0.00 0.00 -0.04 -0.04 7.19 7.11 1nruB1 TRP 15 H 0.02 0.14 0.02 -0.55 7.97 7.60 1nruB1 TRP 15 HA 0.02 -0.00 0.09 -0.75 4.62 3.97 1nruB1 TRP 15 HB2 0.22 0.03 0.10 -0.04 3.23 3.54 1nruB1 TRP 15 HB3 0.20 -0.00 0.05 -0.04 3.23 3.44 1nruB1 TRP 15 HD1 0.06 -0.00 0.03 -0.04 7.22 7.26 1nruB1 TRP 15 HE1 0.05 0.00 0.00 -0.04 10.20 10.21 1nruB1 TRP 15 HE3 0.12 0.03 -0.02 -0.04 7.59 7.68 1nruB1 TRP 15 HZ2 0.04 0.00 -0.02 -0.04 7.44 7.42 1nruB1 TRP 15 HZ3 0.06 0.01 -0.05 -0.04 7.13 7.11 1nruB1 TRP 15 HH2 0.04 0.00 -0.03 -0.04 7.19 7.17