============================================================================= 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 11 0.900 -13.336 -6.505 7.970 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z3lS1 LYS 1 HA -0.00 -0.04 0.12 -0.75 4.32 3.65 1z3lS1 LYS 1 HB2 0.00 -0.01 0.04 -0.04 1.87 1.86 1z3lS1 LYS 1 HB3 0.00 0.04 -0.06 -0.04 1.79 1.72 1z3lS1 LYS 1 HG2 0.00 0.04 0.04 -0.04 1.46 1.50 1z3lS1 LYS 1 HG3 -0.00 -0.42 0.17 -0.04 1.46 1.17 1z3lS1 LYS 1 HD2 -0.00 0.01 0.05 -0.04 1.69 1.71 1z3lS1 LYS 1 HD3 -0.00 0.01 0.03 -0.04 1.68 1.69 1z3lS1 LYS 1 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1z3lS1 LYS 1 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 1z3lS1 GLU 2 H -0.00 0.09 0.08 -0.55 8.60 8.22 1z3lS1 GLU 2 HA 0.00 0.06 0.61 -0.75 4.29 4.20 1z3lS1 GLU 2 HB2 -0.00 0.00 0.07 -0.04 2.09 2.12 1z3lS1 GLU 2 HB3 -0.00 -0.01 0.11 -0.04 1.99 2.04 1z3lS1 GLU 2 HG2 0.00 0.13 -0.18 -0.04 2.34 2.25 1z3lS1 GLU 2 HG3 -0.00 -0.03 -0.05 -0.04 2.34 2.23 1z3lS1 THR 3 H 0.00 0.10 0.19 -0.55 8.28 8.02 1z3lS1 THR 3 HA 0.00 0.20 0.53 -0.75 4.39 4.36 1z3lS1 THR 3 HB 0.00 -0.04 0.17 -0.04 4.32 4.41 1z3lS1 THR 3 HG23 0.00 0.06 0.07 -0.04 1.22 1.31 1z3lS1 ALA 4 H 0.01 0.18 0.17 -0.55 8.40 8.21 1z3lS1 ALA 4 HA 0.01 0.12 0.40 -0.75 4.34 4.12 1z3lS1 ALA 4 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1z3lS1 ALA 5 H 0.01 0.02 -0.12 -0.55 8.40 7.76 1z3lS1 ALA 5 HA 0.02 0.14 0.41 -0.75 4.34 4.15 1z3lS1 ALA 5 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 1z3lS1 ALA 6 H 0.01 -0.06 -0.29 -0.55 8.40 7.51 1z3lS1 ALA 6 HA 0.01 0.09 0.43 -0.75 4.34 4.11 1z3lS1 ALA 6 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 1z3lS1 LYS 7 H 0.01 0.48 -0.25 -0.55 8.42 8.10 1z3lS1 LYS 7 HA -0.00 -0.01 0.25 -0.75 4.32 3.81 1z3lS1 LYS 7 HB2 0.00 0.00 -0.00 -0.04 1.87 1.84 1z3lS1 LYS 7 HB3 0.01 0.15 0.13 -0.04 1.79 2.04 1z3lS1 LYS 7 HG2 0.00 0.00 0.08 -0.04 1.46 1.50 1z3lS1 LYS 7 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.43 1z3lS1 LYS 7 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1z3lS1 LYS 7 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1z3lS1 LYS 7 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1z3lS1 LYS 7 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1z3lS1 GLU 9 HA 0.04 -0.09 0.34 -0.75 4.29 3.82 1z3lS1 GLU 9 HB2 0.01 0.07 0.11 -0.04 2.09 2.24 1z3lS1 GLU 9 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 1z3lS1 GLU 9 HG2 0.02 -0.07 0.08 -0.04 2.34 2.33 1z3lS1 GLU 9 HG3 0.02 0.37 0.19 -0.04 2.34 2.87 1z3lS1 ARG 10 H -0.00 0.61 -0.55 -0.55 8.46 7.97 1z3lS1 ARG 10 HA -0.01 -0.00 0.44 -0.75 4.34 4.01 1z3lS1 ARG 10 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.87 1z3lS1 ARG 10 HB3 -0.02 0.07 0.13 -0.04 1.80 1.94 1z3lS1 ARG 10 HG2 -0.04 0.02 -0.26 -0.04 1.67 1.35 1z3lS1 ARG 10 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.60 1z3lS1 ARG 10 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1z3lS1 ARG 10 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.11 1z3lS1 GLN 11 H -0.07 0.60 0.25 -0.55 8.47 8.70 1z3lS1 GLN 11 HA -0.16 0.08 0.59 -0.75 4.36 4.12 1z3lS1 GLN 11 HB2 -0.37 0.03 0.02 -0.04 2.15 1.79 1z3lS1 GLN 11 HB3 -0.52 -0.07 0.05 -0.04 2.02 1.44 1z3lS1 GLN 11 HG2 -0.11 -0.05 0.02 -0.04 2.40 2.21 1z3lS1 GLN 11 HG3 -0.08 0.20 0.11 -0.04 2.39 2.58 1z3lS1 GLN 11 HE21 -0.03 -0.04 0.01 -0.04 6.97 6.86 1z3lS1 GLN 11 HE22 -0.06 -0.01 0.01 -0.04 7.69 7.59 1z3lS1 HIS 12 H -0.01 0.17 -0.31 -0.55 8.41 7.71 1z3lS1 HIS 12 HA 0.00 0.28 0.98 -0.75 4.63 5.14 1z3lS1 HIS 12 HB2 0.00 0.04 -0.01 -0.04 3.26 3.25 1z3lS1 HIS 12 HB3 0.00 -0.02 0.04 -0.04 3.20 3.18 1z3lS1 HIS 12 HD2 0.00 0.04 -0.17 -0.04 6.97 6.79 1z3lS1 HIS 12 HE1 0.00 -0.04 -0.06 -0.04 7.75 7.61 1z3lS1 ASP 14 HA 0.01 -0.05 0.23 -0.75 4.63 4.06 1z3lS1 ASP 14 HB2 0.01 0.04 -0.07 -0.04 2.71 2.65 1z3lS1 ASP 14 HB3 0.01 -0.01 0.13 -0.04 2.70 2.79 1z3lS1 SER 15 H 0.01 0.15 0.04 -0.55 8.46 8.11 1z3lS1 SER 15 HA 0.01 0.14 0.36 -0.75 4.49 4.24 1z3lS1 SER 15 HB2 0.01 -0.01 0.09 -0.04 3.95 3.99 1z3lS1 SER 15 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94