============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 5 0.900 -33.252 12.576 -11.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bilA1 LYS 3 HA -0.00 -0.05 0.20 -0.75 4.32 3.71 2bilA1 ARG 4 H -0.00 0.08 0.12 -0.55 8.46 8.11 2bilA1 ARG 4 HA 0.02 0.16 0.78 -0.75 4.34 4.54 2bilA1 ARG 4 HB2 0.01 0.02 0.03 -0.04 1.90 1.92 2bilA1 ARG 4 HB3 0.00 -0.04 0.10 -0.04 1.80 1.83 2bilA1 ARG 4 HG2 0.01 -0.02 -0.26 -0.04 1.67 1.36 2bilA1 ARG 4 HG3 0.03 0.01 0.04 -0.04 1.67 1.71 2bilA1 ARG 4 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 2bilA1 ARG 4 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 2bilA1 ARG 5 H 0.00 0.26 0.20 -0.55 8.46 8.38 2bilA1 ARG 5 HA -0.06 0.03 0.70 -0.75 4.34 4.26 2bilA1 ARG 5 HB2 -0.15 -0.03 0.07 -0.04 1.90 1.75 2bilA1 ARG 5 HB3 -0.08 0.08 -0.31 -0.04 1.80 1.45 2bilA1 ARG 5 HG2 -0.20 -0.08 -0.05 -0.04 1.67 1.31 2bilA1 ARG 5 HG3 -0.44 0.18 -0.13 -0.04 1.67 1.24 2bilA1 ARG 5 HD2 -0.09 -0.04 -0.10 -0.04 3.22 2.95 2bilA1 ARG 5 HD3 -0.05 0.01 -0.35 -0.04 3.22 2.79 2bilA1 ARG 6 H -0.09 0.08 0.15 -0.55 8.46 8.05 2bilA1 ARG 6 HA -0.00 0.09 0.54 -0.75 4.34 4.21 2bilA1 ARG 6 HB2 -0.06 0.01 0.04 -0.04 1.90 1.86 2bilA1 ARG 6 HB3 -0.02 -0.04 0.05 -0.04 1.80 1.75 2bilA1 ARG 6 HG2 -0.00 0.03 0.02 -0.04 1.67 1.67 2bilA1 ARG 6 HG3 -0.03 -0.01 0.07 -0.04 1.67 1.66 2bilA1 ARG 6 HD2 -0.01 0.01 0.01 -0.04 3.22 3.18 2bilA1 ARG 6 HD3 -0.00 -0.00 0.00 -0.04 3.22 3.17 2bilA1 HIS 7 H 0.06 0.13 0.03 -0.55 8.41 8.09 2bilA1 HIS 7 HA 0.00 0.19 0.80 -0.75 4.63 4.86 2bilA1 HIS 7 HB2 0.00 -0.07 0.10 -0.04 3.26 3.25 2bilA1 HIS 7 HB3 0.00 0.07 -0.00 -0.04 3.20 3.22 2bilA1 HIS 7 HD2 0.00 -0.02 0.00 -0.04 6.97 6.91 2bilA1 HIS 7 HE1 0.00 -0.04 0.02 -0.04 7.75 7.68 2bilA1 PRO 8 HA 0.03 0.06 0.49 -0.51 4.44 4.51 2bilA1 PRO 8 HB2 0.02 0.02 -0.03 -0.04 2.28 2.24 2bilA1 PRO 8 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2bilA1 PRO 8 HG2 0.00 0.06 0.03 -0.04 2.03 2.08 2bilA1 PRO 8 HG3 -0.00 0.02 -0.00 -0.04 2.03 2.00 2bilA1 PRO 8 HD2 0.03 0.13 0.15 -0.04 3.68 3.95 2bilA1 PRO 8 HD3 -0.01 0.18 0.08 -0.04 3.65 3.85 2bilA1 SER 9 H 0.02 0.09 0.10 -0.55 8.46 8.12 2bilA1 SER 9 HA 0.02 0.16 0.32 -0.75 4.49 4.23 2bilA1 SER 9 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 2bilA1 SER 9 HB3 0.01 0.03 0.08 -0.04 3.93 4.00