============================================================================= 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. PHE 8 1.000 -11.771 -7.830 12.802 -99.200 -91.000 HIS 12 0.900 -13.495 -6.493 8.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z3pS1 LYS 1 HA 0.00 -0.04 0.19 -0.75 4.32 3.72 1z3pS1 LYS 1 HB2 0.00 -0.01 -0.00 -0.04 1.87 1.82 1z3pS1 LYS 1 HB3 0.00 0.01 0.05 -0.04 1.79 1.81 1z3pS1 LYS 1 HG2 0.00 0.04 0.07 -0.04 1.46 1.53 1z3pS1 LYS 1 HG3 0.00 -0.28 0.15 -0.04 1.46 1.29 1z3pS1 LYS 1 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 1z3pS1 LYS 1 HD3 0.00 0.01 0.02 -0.04 1.68 1.68 1z3pS1 LYS 1 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1z3pS1 LYS 1 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1z3pS1 GLU 2 H 0.01 0.11 0.09 -0.55 8.60 8.26 1z3pS1 GLU 2 HA 0.01 0.11 0.81 -0.75 4.29 4.47 1z3pS1 GLU 2 HB2 0.01 -0.08 0.04 -0.04 2.09 2.02 1z3pS1 GLU 2 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 1z3pS1 GLU 2 HG2 0.01 -0.00 0.07 -0.04 2.34 2.37 1z3pS1 GLU 2 HG3 0.02 0.04 -0.17 -0.04 2.34 2.18 1z3pS1 THR 3 H 0.02 0.06 0.19 -0.55 8.28 7.99 1z3pS1 THR 3 HA 0.02 0.24 0.56 -0.75 4.39 4.46 1z3pS1 THR 3 HB 0.02 -0.05 0.20 -0.04 4.32 4.44 1z3pS1 THR 3 HG23 0.01 0.06 0.06 -0.04 1.22 1.32 1z3pS1 ALA 4 H 0.02 0.21 0.18 -0.55 8.40 8.26 1z3pS1 ALA 4 HA 0.05 0.15 0.43 -0.75 4.34 4.21 1z3pS1 ALA 4 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1z3pS1 ALA 5 H 0.03 0.07 -0.09 -0.55 8.40 7.86 1z3pS1 ALA 5 HA 0.06 0.14 0.43 -0.75 4.34 4.22 1z3pS1 ALA 5 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1z3pS1 ALA 6 H 0.05 0.00 -0.26 -0.55 8.40 7.64 1z3pS1 ALA 6 HA 0.06 0.09 0.42 -0.75 4.34 4.15 1z3pS1 ALA 6 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 1z3pS1 LYS 7 H 0.06 0.49 -0.27 -0.55 8.42 8.15 1z3pS1 LYS 7 HA 0.01 0.03 0.39 -0.75 4.32 4.00 1z3pS1 LYS 7 HB2 0.03 0.05 0.03 -0.04 1.87 1.95 1z3pS1 LYS 7 HB3 0.07 0.09 0.12 -0.04 1.79 2.03 1z3pS1 LYS 7 HG2 0.02 0.00 -0.16 -0.04 1.46 1.28 1z3pS1 LYS 7 HG3 0.00 -0.02 0.01 -0.04 1.46 1.42 1z3pS1 LYS 7 HD2 0.02 0.01 -0.04 -0.04 1.69 1.65 1z3pS1 LYS 7 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.65 1z3pS1 LYS 7 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1z3pS1 LYS 7 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1z3pS1 PHE 8 H 0.22 0.44 -0.21 -0.55 8.34 8.24 1z3pS1 PHE 8 HA 0.14 0.03 0.37 -0.75 4.62 4.41 1z3pS1 PHE 8 HB2 0.07 0.00 0.13 -0.04 3.15 3.30 1z3pS1 PHE 8 HB3 0.05 0.12 0.17 -0.04 3.06 3.36 1z3pS1 PHE 8 HD2 0.08 0.01 -0.10 -0.04 7.28 7.22 1z3pS1 PHE 8 HE2 -0.06 0.00 -0.04 -0.04 7.38 7.24 1z3pS1 PHE 8 HZ -0.04 0.02 -0.02 -0.04 7.32 7.23 1z3pS1 GLU 9 H 0.18 0.38 -0.20 -0.55 8.60 8.42 1z3pS1 GLU 9 HA 0.02 0.03 0.42 -0.75 4.29 4.00 1z3pS1 GLU 9 HB2 0.05 0.07 0.13 -0.04 2.09 2.30 1z3pS1 GLU 9 HB3 0.05 -0.02 0.04 -0.04 1.99 2.03 1z3pS1 GLU 9 HG2 0.20 -0.04 0.02 -0.04 2.34 2.49 1z3pS1 GLU 9 HG3 0.20 0.35 0.15 -0.04 2.34 3.00 1z3pS1 ARG 10 H -0.01 0.48 -0.09 -0.55 8.46 8.28 1z3pS1 ARG 10 HA -0.05 0.02 0.43 -0.75 4.34 3.99 1z3pS1 ARG 10 HB2 -0.02 -0.06 0.11 -0.04 1.90 1.89 1z3pS1 ARG 10 HB3 -0.04 0.05 0.17 -0.04 1.80 1.93 1z3pS1 ARG 10 HG2 -0.07 0.04 -0.25 -0.04 1.67 1.35 1z3pS1 ARG 10 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.60 1z3pS1 ARG 10 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.10 1z3pS1 ARG 10 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1z3pS1 GLN 11 H -0.19 0.50 -0.17 -0.55 8.47 8.06 1z3pS1 GLN 11 HA -0.24 0.09 0.61 -0.75 4.36 4.06 1z3pS1 GLN 11 HB2 -0.64 0.04 0.06 -0.04 2.15 1.57 1z3pS1 GLN 11 HB3 -0.62 -0.07 0.05 -0.04 2.02 1.35 1z3pS1 GLN 11 HG2 -0.16 -0.04 -0.02 -0.04 2.40 2.14 1z3pS1 GLN 11 HG3 -0.14 0.17 0.07 -0.04 2.39 2.45 1z3pS1 GLN 11 HE21 -0.04 -0.04 -0.02 -0.04 6.97 6.83 1z3pS1 GLN 11 HE22 -0.07 -0.00 -0.01 -0.04 7.69 7.56 1z3pS1 HIS 12 H -0.35 0.41 -0.19 -0.55 8.41 7.74 1z3pS1 HIS 12 HA -0.18 0.26 1.03 -0.75 4.63 4.98 1z3pS1 HIS 12 HB2 -1.06 0.07 0.08 -0.04 3.26 2.31 1z3pS1 HIS 12 HB3 -0.36 -0.06 0.08 -0.04 3.20 2.81 1z3pS1 HIS 12 HD2 -0.71 -0.03 0.04 -0.04 6.97 6.22 1z3pS1 HIS 12 HE1 -0.05 -0.04 -0.04 -0.04 7.75 7.57 1z3pS1 ASP 14 HA -0.01 -0.08 0.23 -0.75 4.63 4.02 1z3pS1 ASP 14 HB2 -0.02 0.01 -0.11 -0.04 2.71 2.55 1z3pS1 ASP 14 HB3 -0.01 -0.03 0.10 -0.04 2.70 2.72 1z3pS1 SER 15 H 0.00 0.04 0.04 -0.55 8.46 7.99 1z3pS1 SER 15 HA 0.01 0.12 0.28 -0.75 4.49 4.15 1z3pS1 SER 15 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 1z3pS1 SER 15 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96