============================================================================= 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 27.450 22.460 -12.598 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bzkA1 LYS 3 HA -0.00 -0.09 0.22 -0.75 4.32 3.69 2bzkA1 ARG 4 H -0.00 0.13 0.12 -0.55 8.46 8.15 2bzkA1 ARG 4 HA 0.02 0.15 0.85 -0.75 4.34 4.61 2bzkA1 ARG 4 HB2 0.01 0.03 0.03 -0.04 1.90 1.94 2bzkA1 ARG 4 HB3 0.00 -0.04 0.14 -0.04 1.80 1.86 2bzkA1 ARG 4 HG2 0.01 -0.03 -0.32 -0.04 1.67 1.29 2bzkA1 ARG 4 HG3 0.03 0.03 -0.02 -0.04 1.67 1.67 2bzkA1 ARG 4 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 2bzkA1 ARG 4 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2bzkA1 ARG 5 H -0.01 0.26 0.15 -0.55 8.46 8.31 2bzkA1 ARG 5 HA -0.06 0.11 0.90 -0.75 4.34 4.53 2bzkA1 ARG 5 HB2 -0.16 0.03 0.07 -0.04 1.90 1.80 2bzkA1 ARG 5 HB3 -0.08 -0.00 -0.24 -0.04 1.80 1.43 2bzkA1 ARG 5 HG2 -0.14 -0.05 -0.00 -0.04 1.67 1.44 2bzkA1 ARG 5 HG3 -0.64 0.13 -0.20 -0.04 1.67 0.92 2bzkA1 ARG 5 HD2 -0.12 -0.02 -0.05 -0.04 3.22 3.00 2bzkA1 ARG 5 HD3 -0.06 0.00 -0.08 -0.04 3.22 3.04 2bzkA1 ARG 6 H -0.08 0.09 0.13 -0.55 8.46 8.05 2bzkA1 ARG 6 HA 0.01 0.09 0.62 -0.75 4.34 4.30 2bzkA1 ARG 6 HB2 -0.05 -0.00 0.05 -0.04 1.90 1.85 2bzkA1 ARG 6 HB3 -0.01 -0.00 -0.02 -0.04 1.80 1.72 2bzkA1 ARG 6 HG2 0.00 0.03 0.02 -0.04 1.67 1.68 2bzkA1 ARG 6 HG3 -0.02 -0.01 0.05 -0.04 1.67 1.65 2bzkA1 ARG 6 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 2bzkA1 ARG 6 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.16 2bzkA1 HIS 7 H 0.11 0.15 0.08 -0.55 8.41 8.20 2bzkA1 HIS 7 HA 0.00 0.21 0.88 -0.75 4.63 4.97 2bzkA1 HIS 7 HB2 0.00 -0.05 0.14 -0.04 3.26 3.31 2bzkA1 HIS 7 HB3 0.00 0.08 0.02 -0.04 3.20 3.26 2bzkA1 HIS 7 HD2 0.00 -0.01 -0.02 -0.04 6.97 6.89 2bzkA1 HIS 7 HE1 0.00 -0.03 0.03 -0.04 7.75 7.71 2bzkA1 PRO 8 HA 0.03 0.00 0.45 -0.51 4.44 4.40 2bzkA1 PRO 8 HB2 0.02 0.03 -0.06 -0.04 2.28 2.23 2bzkA1 PRO 8 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 2bzkA1 PRO 8 HG2 0.00 0.06 0.04 -0.04 2.03 2.09 2bzkA1 PRO 8 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 2bzkA1 PRO 8 HD2 0.02 0.14 0.18 -0.04 3.68 3.98 2bzkA1 PRO 8 HD3 -0.02 0.18 -0.06 -0.04 3.65 3.70 2bzkA1 SER 9 H 0.02 0.10 0.08 -0.55 8.46 8.12 2bzkA1 SER 9 HA 0.02 0.19 0.51 -0.75 4.49 4.45 2bzkA1 SER 9 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 2bzkA1 SER 9 HB3 0.01 0.03 0.08 -0.04 3.93 4.01