============================================================================= 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 27.043 -39.699 -85.353 -99.200 -91.000 TYR 4 0.840 32.640 -42.243 -93.917 -99.200 -91.000 HIS 5 0.900 32.633 -46.095 -92.869 -99.200 -91.000 TRP 8 1.040 30.473 -35.024 -84.124 -99.200 -91.000 TRP6 8 1.020 28.417 -34.527 -84.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g83D1 ARG 3 HA 0.11 -0.04 0.22 -0.75 4.34 3.87 2g83D1 ARG 3 HB2 0.07 -0.00 0.05 -0.04 1.90 1.97 2g83D1 ARG 3 HB3 0.07 -0.02 -0.12 -0.04 1.80 1.68 2g83D1 ARG 3 HG2 0.04 -0.04 0.08 -0.04 1.67 1.71 2g83D1 ARG 3 HG3 0.04 0.01 0.07 -0.04 1.67 1.76 2g83D1 ARG 3 HD2 0.03 -0.00 0.02 -0.04 3.22 3.22 2g83D1 ARG 3 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 2g83D1 GLY 4 H 0.09 0.17 0.09 -0.55 8.43 8.24 2g83D1 GLY 4 HA2 -0.19 0.15 -0.21 -0.51 4.01 3.25 2g83D1 GLY 4 HA3 0.22 0.20 0.76 -0.51 4.01 4.68 2g83D1 TYR 5 H 0.30 0.15 -0.01 -0.55 8.29 8.17 2g83D1 TYR 5 HA 0.16 0.32 1.18 -0.75 4.56 5.46 2g83D1 TYR 5 HB2 0.09 0.03 -0.01 -0.04 3.06 3.13 2g83D1 TYR 5 HB3 0.10 -0.11 -0.05 -0.04 2.98 2.88 2g83D1 TYR 5 HD2 0.19 -0.03 -0.44 -0.04 7.15 6.84 2g83D1 TYR 5 HE2 0.15 0.04 -0.15 -0.04 6.85 6.84 2g83D1 TYR 6 H 0.23 0.39 0.21 -0.55 8.29 8.57 2g83D1 TYR 6 HA -0.00 0.24 0.83 -0.75 4.56 4.88 2g83D1 TYR 6 HB2 0.01 0.08 0.07 -0.04 3.06 3.17 2g83D1 TYR 6 HB3 0.07 -0.24 0.25 -0.04 2.98 3.01 2g83D1 TYR 6 HD2 0.13 -0.04 0.05 -0.04 7.15 7.25 2g83D1 TYR 6 HE2 0.19 0.01 -0.01 -0.04 6.85 7.00 2g83D1 HIS 7 H 0.44 0.18 0.10 -0.55 8.41 8.59 2g83D1 HIS 7 HA -0.14 0.32 0.55 -0.75 4.63 4.61 2g83D1 HIS 7 HB2 0.23 -0.04 0.12 -0.04 3.26 3.54 2g83D1 HIS 7 HB3 0.05 0.04 0.26 -0.04 3.20 3.51 2g83D1 HIS 7 HD2 -0.06 0.01 0.02 -0.04 6.97 6.90 2g83D1 HIS 7 HE1 -0.19 0.00 -0.03 -0.04 7.75 7.50 2g83D1 GLY 8 H 0.19 -0.00 -0.84 -0.55 8.43 7.23 2g83D1 GLY 8 HA2 0.18 0.05 0.18 -0.51 4.01 3.91 2g83D1 GLY 8 HA3 0.13 0.20 0.64 -0.51 4.01 4.47 2g83D1 ILE 9 H 0.24 -0.22 0.05 -0.55 8.25 7.78 2g83D1 ILE 9 HA 0.18 0.23 0.78 -0.75 4.18 4.61 2g83D1 ILE 9 HB 0.15 -0.12 -0.10 -0.04 1.89 1.78 2g83D1 ILE 9 HG12 0.13 0.15 -0.29 -0.04 1.49 1.43 2g83D1 ILE 9 HG13 0.19 -0.08 -0.66 -0.04 1.21 0.62 2g83D1 ILE 9 HG23 0.09 0.03 -0.00 -0.04 0.93 1.01 2g83D1 ILE 9 HD13 0.13 0.01 -0.08 -0.04 0.88 0.90 2g83D1 TRP 10 H 0.17 0.27 0.16 -0.55 7.97 8.03 2g83D1 TRP 10 HA -0.56 0.31 0.62 -0.75 4.62 4.24 2g83D1 TRP 10 HB2 -0.38 0.05 0.01 -0.04 3.23 2.87 2g83D1 TRP 10 HB3 -0.12 -0.01 0.24 -0.04 3.23 3.29 2g83D1 TRP 10 HD1 -0.07 0.01 0.03 -0.04 7.22 7.16 2g83D1 TRP 10 HE1 -0.05 0.02 -0.02 -0.04 10.20 10.12 2g83D1 TRP 10 HE3 -0.93 0.12 -0.05 -0.04 7.59 6.68 2g83D1 TRP 10 HZ2 -0.04 0.01 0.02 -0.04 7.44 7.39 2g83D1 TRP 10 HZ3 -0.04 0.17 0.02 -0.04 7.13 7.23 2g83D1 TRP 10 HH2 -0.02 0.02 0.01 -0.04 7.19 7.16 2g83D1 VAL 11 H -0.65 0.71 0.23 -0.55 8.24 7.98 2g83D1 VAL 11 HA -0.35 0.14 0.73 -0.75 4.13 3.89 2g83D1 VAL 11 HB -0.23 -0.03 0.17 -0.04 2.12 2.00 2g83D1 VAL 11 HG13 -0.09 -0.01 -0.26 -0.04 0.97 0.56 2g83D1 VAL 11 HG23 -0.26 0.20 -0.34 -0.04 0.95 0.51 2g83D1 GLY 12 H -2.34 0.02 -0.21 -0.55 8.43 5.36 2g83D1 GLY 12 HA2 -1.86 0.03 0.34 -0.51 4.01 2.01 2g83D1 GLY 12 HA3 -0.68 0.04 0.29 -0.51 4.01 3.16 2g83D1 GLU 13 H -0.22 0.14 0.02 -0.55 8.60 7.99 2g83D1 GLU 13 HA -0.15 0.21 0.33 -0.75 4.29 3.93 2g83D1 GLU 13 HB2 -0.05 0.00 0.07 -0.04 2.09 2.07 2g83D1 GLU 13 HB3 -0.04 0.03 0.05 -0.04 1.99 1.98 2g83D1 GLU 13 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 2g83D1 GLU 13 HG3 -0.03 0.00 -0.06 -0.04 2.34 2.21