============================================================================= 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 6 0.900 -3.875 31.073 -51.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1szdB1 LYS 12 HA -0.00 -0.01 0.18 -0.75 4.32 3.73 1szdB1 LYS 12 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 1szdB1 LYS 12 HB3 -0.00 -0.08 -0.02 -0.04 1.79 1.64 1szdB1 LYS 12 HG2 -0.00 0.04 0.04 -0.04 1.46 1.49 1szdB1 LYS 12 HG3 -0.00 0.00 0.08 -0.04 1.46 1.50 1szdB1 LYS 12 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1szdB1 LYS 12 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 1szdB1 LYS 12 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1szdB1 LYS 12 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 1szdB1 GLY 13 H -0.00 0.20 0.05 -0.55 8.43 8.13 1szdB1 GLY 13 HA2 -0.00 -0.03 0.34 -0.51 4.01 3.80 1szdB1 GLY 13 HA3 -0.00 0.23 0.87 -0.51 4.01 4.59 1szdB1 GLY 14 H -0.01 0.06 -0.19 -0.55 8.43 7.75 1szdB1 GLY 14 HA2 -0.01 -0.05 0.28 -0.51 4.01 3.73 1szdB1 GLY 14 HA3 -0.01 0.18 0.70 -0.51 4.01 4.37 1szdB1 ALA 15 H -0.01 0.06 0.08 -0.55 8.40 7.98 1szdB1 ALA 15 HA -0.01 0.15 0.40 -0.75 4.34 4.12 1szdB1 ALA 15 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 1szdB1 ARG 17 HA -0.14 -0.12 0.19 -0.75 4.34 3.52 1szdB1 ARG 17 HB2 -0.02 -0.07 0.03 -0.04 1.90 1.81 1szdB1 ARG 17 HB3 -0.03 -0.05 -0.54 -0.04 1.80 1.13 1szdB1 ARG 17 HG2 -0.03 0.15 0.67 -0.04 1.67 2.42 1szdB1 ARG 17 HG3 -0.01 -0.07 -0.33 -0.04 1.67 1.21 1szdB1 ARG 17 HD2 0.00 -0.05 -0.02 -0.04 3.22 3.11 1szdB1 ARG 17 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 1szdB1 HIS 18 H 0.01 0.08 0.13 -0.55 8.41 8.08 1szdB1 HIS 18 HA 0.00 0.16 0.76 -0.75 4.63 4.80 1szdB1 HIS 18 HB2 0.00 -0.01 0.08 -0.04 3.26 3.29 1szdB1 HIS 18 HB3 0.00 -0.02 0.04 -0.04 3.20 3.17 1szdB1 HIS 18 HD2 0.00 -0.01 0.00 -0.04 6.97 6.91 1szdB1 HIS 18 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 1szdB1 ARG 19 H 0.11 0.14 0.06 -0.55 8.46 8.22 1szdB1 ARG 19 HA 0.04 0.02 0.20 -0.75 4.34 3.84 1szdB1 ARG 19 HB2 0.05 0.26 -0.19 -0.04 1.90 1.98 1szdB1 ARG 19 HB3 0.03 0.00 0.10 -0.04 1.80 1.88 1szdB1 ARG 19 HG2 0.03 -0.06 -0.10 -0.04 1.67 1.50 1szdB1 ARG 19 HG3 0.02 0.01 -0.06 -0.04 1.67 1.60 1szdB1 ARG 19 HD2 0.01 0.01 0.02 -0.04 3.22 3.23 1szdB1 ARG 19 HD3 0.02 0.00 0.04 -0.04 3.22 3.24