============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 1 0.900 36.736 47.334 -5.562 -99.200 -91.000 HIS 2 0.900 36.108 41.837 0.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qmzE1 HIS 2 HA 0.06 -0.07 0.16 -0.75 4.63 4.02 1qmzE1 HIS 2 HB2 -0.02 -0.02 -0.05 -0.04 3.26 3.13 1qmzE1 HIS 2 HB3 0.03 0.03 0.07 -0.04 3.20 3.28 1qmzE1 HIS 2 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.93 1qmzE1 HIS 2 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 1qmzE1 HIS 3 H 0.26 0.09 0.11 -0.55 8.41 8.33 1qmzE1 HIS 3 HA 0.04 0.13 0.86 -0.75 4.63 4.90 1qmzE1 HIS 3 HB2 0.03 -0.03 0.04 -0.04 3.26 3.25 1qmzE1 HIS 3 HB3 0.02 0.06 0.09 -0.04 3.20 3.32 1qmzE1 HIS 3 HD2 0.00 -0.04 -0.06 -0.04 6.97 6.82 1qmzE1 HIS 3 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 1qmzE1 ALA 4 H 0.09 0.10 0.13 -0.55 8.40 8.16 1qmzE1 ALA 4 HA 0.04 0.09 0.62 -0.75 4.34 4.33 1qmzE1 ALA 4 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 1qmzE1 SER 5 H 0.03 0.06 0.12 -0.55 8.46 8.13 1qmzE1 SER 5 HA 0.03 0.09 0.43 -0.75 4.49 4.28 1qmzE1 SER 5 HB2 0.02 -0.04 0.08 -0.04 3.95 3.97 1qmzE1 SER 5 HB3 0.02 0.08 0.04 -0.04 3.93 4.03 1qmzE1 PRO 6 HA 0.02 0.02 0.54 -0.51 4.44 4.50 1qmzE1 PRO 6 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 1qmzE1 PRO 6 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1qmzE1 PRO 6 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1qmzE1 PRO 6 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1qmzE1 PRO 6 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 1qmzE1 PRO 6 HD3 0.02 0.19 0.23 -0.04 3.65 4.05 1qmzE1 ARG 7 H 0.01 0.12 0.16 -0.55 8.46 8.20 1qmzE1 ARG 7 HA 0.01 0.07 0.54 -0.75 4.34 4.21 1qmzE1 ARG 7 HB2 0.01 0.05 0.07 -0.04 1.90 1.99 1qmzE1 ARG 7 HB3 0.01 -0.06 0.22 -0.04 1.80 1.93 1qmzE1 ARG 7 HG2 0.01 -0.10 -0.17 -0.04 1.67 1.37 1qmzE1 ARG 7 HG3 0.01 0.10 -0.13 -0.04 1.67 1.60 1qmzE1 ARG 7 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 1qmzE1 ARG 7 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 1qmzE1 LYS 8 H 0.01 0.12 0.05 -0.55 8.42 8.04 1qmzE1 LYS 8 HA 0.00 0.13 0.20 -0.75 4.32 3.90 1qmzE1 LYS 8 HB2 0.00 0.01 0.08 -0.04 1.87 1.92 1qmzE1 LYS 8 HB3 0.00 -0.00 0.08 -0.04 1.79 1.83 1qmzE1 LYS 8 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 1qmzE1 LYS 8 HG3 0.00 0.03 0.06 -0.04 1.46 1.51 1qmzE1 LYS 8 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1qmzE1 LYS 8 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.64 1qmzE1 LYS 8 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1qmzE1 LYS 8 HE3 0.00 0.00 0.00 -0.04 2.99 2.96