============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 3 0.840 -49.324 6.175 31.510 -99.200 -91.000 TYR 4 0.840 -46.730 11.731 22.909 -99.200 -91.000 HIS 5 0.900 -42.191 9.288 23.453 -99.200 -91.000 TRP 8 1.040 -51.732 10.899 33.546 -99.200 -91.000 TRP6 8 1.020 -53.240 9.323 32.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g83C1 ARG 3 HA 0.05 -0.04 0.21 -0.75 4.34 3.81 2g83C1 ARG 3 HB2 0.04 0.01 0.03 -0.04 1.90 1.94 2g83C1 ARG 3 HB3 0.05 -0.04 -0.11 -0.04 1.80 1.66 2g83C1 ARG 3 HG2 -0.00 0.00 0.06 -0.04 1.67 1.69 2g83C1 ARG 3 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 2g83C1 ARG 3 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 2g83C1 ARG 3 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 2g83C1 GLY 4 H 0.06 0.14 0.02 -0.55 8.43 8.11 2g83C1 GLY 4 HA2 -0.07 -0.06 0.16 -0.51 4.01 3.53 2g83C1 GLY 4 HA3 0.41 0.24 0.68 -0.51 4.01 4.84 2g83C1 TYR 5 H 0.29 0.20 0.01 -0.55 8.29 8.24 2g83C1 TYR 5 HA 0.12 0.25 1.07 -0.75 4.56 5.24 2g83C1 TYR 5 HB2 0.09 0.04 -0.07 -0.04 3.06 3.08 2g83C1 TYR 5 HB3 0.13 -0.18 -0.13 -0.04 2.98 2.76 2g83C1 TYR 5 HD2 0.22 -0.12 -0.51 -0.04 7.15 6.69 2g83C1 TYR 5 HE2 0.26 0.06 -0.13 -0.04 6.85 6.99 2g83C1 TYR 6 H 0.26 0.53 0.37 -0.55 8.29 8.90 2g83C1 TYR 6 HA 0.07 0.31 1.31 -0.75 4.56 5.50 2g83C1 TYR 6 HB2 0.01 0.01 -0.09 -0.04 3.06 2.96 2g83C1 TYR 6 HB3 0.09 -0.02 -0.06 -0.04 2.98 2.95 2g83C1 TYR 6 HD2 0.28 0.00 -0.04 -0.04 7.15 7.36 2g83C1 TYR 6 HE2 0.15 -0.00 0.01 -0.04 6.85 6.97 2g83C1 HIS 7 H 0.31 -0.19 -0.32 -0.55 8.41 7.66 2g83C1 HIS 7 HA 0.16 0.12 0.18 -0.75 4.63 4.34 2g83C1 HIS 7 HB2 0.13 -0.08 -0.09 -0.04 3.26 3.18 2g83C1 HIS 7 HB3 0.09 -0.00 0.24 -0.04 3.20 3.48 2g83C1 HIS 7 HD2 0.07 -0.03 0.03 -0.04 6.97 7.00 2g83C1 HIS 7 HE1 0.24 -0.03 0.05 -0.04 7.75 7.97 2g83C1 GLY 8 H 0.18 0.21 -0.01 -0.55 8.43 8.26 2g83C1 GLY 8 HA2 0.21 0.06 0.35 -0.51 4.01 4.12 2g83C1 GLY 8 HA3 0.17 0.16 0.64 -0.51 4.01 4.47 2g83C1 ILE 9 H 0.26 -0.38 -0.20 -0.55 8.25 7.39 2g83C1 ILE 9 HA 0.14 0.26 0.74 -0.75 4.18 4.56 2g83C1 ILE 9 HB 0.14 -0.20 -0.01 -0.04 1.89 1.79 2g83C1 ILE 9 HG12 0.09 0.09 -0.26 -0.04 1.49 1.37 2g83C1 ILE 9 HG13 0.14 0.36 -0.12 -0.04 1.21 1.55 2g83C1 ILE 9 HG23 0.04 0.06 -0.16 -0.04 0.93 0.82 2g83C1 ILE 9 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.79 2g83C1 TRP 10 H 0.15 0.27 0.19 -0.55 7.97 8.03 2g83C1 TRP 10 HA -0.71 0.11 0.42 -0.75 4.62 3.68 2g83C1 TRP 10 HB2 -0.60 0.02 0.01 -0.04 3.23 2.62 2g83C1 TRP 10 HB3 -0.19 -0.00 0.23 -0.04 3.23 3.23 2g83C1 TRP 10 HD1 -0.08 -0.01 0.01 -0.04 7.22 7.10 2g83C1 TRP 10 HE1 -0.05 0.01 -0.08 -0.04 10.20 10.05 2g83C1 TRP 10 HE3 -0.86 -0.01 -0.12 -0.04 7.59 6.55 2g83C1 TRP 10 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.36 2g83C1 TRP 10 HZ3 0.11 0.08 0.04 -0.04 7.13 7.32 2g83C1 TRP 10 HH2 0.02 -0.00 0.03 -0.04 7.19 7.19 2g83C1 VAL 11 H -0.50 0.52 0.51 -0.55 8.24 8.22 2g83C1 VAL 11 HA -0.43 0.24 1.21 -0.75 4.13 4.39 2g83C1 VAL 11 HB -0.18 0.02 -0.07 -0.04 2.12 1.85 2g83C1 VAL 11 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.68 2g83C1 VAL 11 HG23 -0.16 0.01 -0.08 -0.04 0.95 0.68 2g83C1 GLY 12 H -1.05 0.42 0.27 -0.55 8.43 7.52 2g83C1 GLY 12 HA2 -1.05 -0.05 0.37 -0.51 4.01 2.77 2g83C1 GLY 12 HA3 -0.51 0.25 0.76 -0.51 4.01 3.99 2g83C1 GLU 13 H -0.13 0.12 0.06 -0.55 8.60 8.11 2g83C1 GLU 13 HA -0.06 0.12 0.18 -0.75 4.29 3.78 2g83C1 GLU 13 HB2 0.02 0.02 0.09 -0.04 2.09 2.17 2g83C1 GLU 13 HB3 0.01 0.04 0.03 -0.04 1.99 2.04 2g83C1 GLU 13 HG2 0.09 0.07 -0.13 -0.04 2.34 2.32 2g83C1 GLU 13 HG3 0.09 -0.09 -0.05 -0.04 2.34 2.24