============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 3 0.900 5.952 9.621 5.834 -99.200 -91.000 TRP 5 1.040 1.958 -1.517 -4.604 -99.200 -91.000 TRP6 5 1.020 2.868 -3.737 -4.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b0qA1 CYS 1 H 0.03 0.00 0.06 -0.55 8.50 8.04 1b0qA1 CYS 1 HA 0.04 0.00 0.21 -0.75 4.58 4.07 1b0qA1 CYS 1 HB2 0.07 -0.05 -0.06 -0.04 2.97 2.89 1b0qA1 CYS 1 HB3 0.05 0.08 -0.07 -0.04 2.97 2.98 1b0qA1 GLU 2 H 0.02 0.12 -0.18 -0.55 8.60 8.02 1b0qA1 GLU 2 HA -0.08 0.02 0.37 -0.75 4.29 3.84 1b0qA1 GLU 2 HB2 0.11 0.01 0.07 -0.04 2.09 2.23 1b0qA1 GLU 2 HB3 0.02 0.15 0.18 -0.04 1.99 2.30 1b0qA1 GLU 2 HG2 0.02 -0.09 -0.41 -0.04 2.34 1.83 1b0qA1 GLU 2 HG3 0.05 0.03 0.02 -0.04 2.34 2.39 1b0qA1 HIS 3 H -0.28 0.14 0.03 -0.55 8.41 7.76 1b0qA1 HIS 3 HA 0.02 0.06 0.24 -0.75 4.63 4.19 1b0qA1 HIS 3 HB2 0.01 0.18 0.05 -0.04 3.26 3.46 1b0qA1 HIS 3 HB3 0.01 0.02 0.11 -0.04 3.20 3.30 1b0qA1 HIS 3 HD2 0.01 0.01 0.02 -0.04 6.97 6.97 1b0qA1 HIS 3 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 1b0qA1 ARG 5 H 0.09 0.20 0.04 -0.55 8.46 8.25 1b0qA1 ARG 5 HA 0.09 -0.13 0.25 -0.75 4.34 3.79 1b0qA1 ARG 5 HB2 0.03 0.00 -0.13 -0.04 1.90 1.76 1b0qA1 ARG 5 HB3 0.03 -0.02 0.04 -0.04 1.80 1.80 1b0qA1 ARG 5 HG2 0.03 -0.03 -0.02 -0.04 1.67 1.62 1b0qA1 ARG 5 HG3 0.04 0.03 0.01 -0.04 1.67 1.71 1b0qA1 ARG 5 HD2 0.00 -0.01 -0.07 -0.04 3.22 3.11 1b0qA1 ARG 5 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 1b0qA1 TRP 6 HA 0.00 0.22 0.70 -0.75 4.62 4.78 1b0qA1 TRP 6 HB2 0.00 0.06 -0.13 -0.04 3.23 3.12 1b0qA1 TRP 6 HB3 0.00 -0.05 0.01 -0.04 3.23 3.15 1b0qA1 TRP 6 HD1 0.00 0.05 0.06 -0.04 7.22 7.28 1b0qA1 TRP 6 HE1 0.00 0.00 0.02 -0.04 10.20 10.18 1b0qA1 TRP 6 HE3 -0.00 -0.03 -0.19 -0.04 7.59 7.33 1b0qA1 TRP 6 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 1b0qA1 TRP 6 HZ3 -0.00 -0.00 -0.06 -0.04 7.13 7.03 1b0qA1 TRP 6 HH2 0.00 0.00 -0.03 -0.04 7.19 7.13 1b0qA1 TRP 6 H 0.21 -0.13 0.14 -0.55 7.97 7.65 1b0qA1 CYS 7 HA -0.04 0.06 0.21 -0.75 4.58 4.06 1b0qA1 CYS 7 HB2 0.06 0.01 0.23 -0.04 2.97 3.24 1b0qA1 CYS 7 HB3 0.11 0.06 0.09 -0.04 2.97 3.19 1b0qA1 CYS 7 H 0.17 -0.12 0.13 -0.55 8.50 8.13 1b0qA1 LYS 8 H -0.55 0.41 0.39 -0.55 8.42 8.13 1b0qA1 LYS 8 HA -0.14 0.06 0.55 -0.75 4.32 4.03 1b0qA1 LYS 8 HB2 -0.12 0.02 -0.36 -0.04 1.87 1.38 1b0qA1 LYS 8 HB3 -0.21 0.02 -0.21 -0.04 1.79 1.36 1b0qA1 LYS 8 HG2 -0.12 0.21 -0.11 -0.04 1.46 1.41 1b0qA1 LYS 8 HG3 -0.09 -0.05 0.07 -0.04 1.46 1.35 1b0qA1 LYS 8 HD2 -0.06 -0.06 -0.08 -0.04 1.69 1.44 1b0qA1 LYS 8 HD3 -0.09 0.03 -0.10 -0.04 1.68 1.48 1b0qA1 LYS 8 HE2 -0.06 0.08 -0.01 -0.04 2.99 2.95 1b0qA1 LYS 8 HE3 -0.05 -0.04 -0.00 -0.04 2.99 2.85 1b0qA1 PRO 9 HA -0.17 -0.03 0.49 -0.51 4.44 4.23 1b0qA1 PRO 9 HB2 -0.08 0.05 0.10 -0.04 2.28 2.31 1b0qA1 PRO 9 HB3 -0.07 0.02 0.07 -0.04 2.02 1.99 1b0qA1 PRO 9 HG2 -0.06 0.05 0.09 -0.04 2.03 2.06 1b0qA1 PRO 9 HG3 -0.08 0.02 0.09 -0.04 2.03 2.03 1b0qA1 PRO 9 HD2 -0.10 0.13 0.21 -0.04 3.68 3.89 1b0qA1 PRO 9 HD3 -0.10 0.10 0.13 -0.04 3.65 3.74 1b0qA1 VAL 10 H -0.16 0.06 0.15 -0.55 8.24 7.75 1b0qA1 VAL 10 HA -0.13 0.03 0.22 -0.75 4.13 3.50 1b0qA1 VAL 10 HB -0.06 -0.03 0.02 -0.04 2.12 2.01 1b0qA1 VAL 10 HG13 -0.06 -0.00 -0.17 -0.04 0.97 0.70 1b0qA1 VAL 10 HG23 -0.04 0.00 0.05 -0.04 0.95 0.91