============================================================================= 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 -11.844 -7.858 12.752 -99.200 -91.000 HIS 12 0.900 -13.513 -6.441 8.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlnS1 LYS 1 HA 0.00 -0.02 0.13 -0.75 4.32 3.68 2rlnS1 LYS 1 HB2 0.00 0.01 0.04 -0.04 1.87 1.88 2rlnS1 LYS 1 HB3 0.01 0.02 -0.04 -0.04 1.79 1.74 2rlnS1 LYS 1 HG2 0.00 0.05 0.05 -0.04 1.46 1.52 2rlnS1 LYS 1 HG3 0.01 -0.36 0.16 -0.04 1.46 1.23 2rlnS1 LYS 1 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 2rlnS1 LYS 1 HD3 0.00 0.02 0.03 -0.04 1.68 1.70 2rlnS1 LYS 1 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2rlnS1 LYS 1 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 2rlnS1 GLU 2 H 0.01 0.11 0.08 -0.55 8.60 8.25 2rlnS1 GLU 2 HA 0.01 0.08 0.75 -0.75 4.29 4.38 2rlnS1 GLU 2 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 2rlnS1 GLU 2 HB3 0.01 -0.00 0.13 -0.04 1.99 2.08 2rlnS1 GLU 2 HG2 0.02 0.11 -0.21 -0.04 2.34 2.22 2rlnS1 GLU 2 HG3 0.01 -0.05 -0.05 -0.04 2.34 2.21 2rlnS1 THR 3 H 0.02 0.12 0.19 -0.55 8.28 8.06 2rlnS1 THR 3 HA 0.02 0.21 0.55 -0.75 4.39 4.42 2rlnS1 THR 3 HB 0.02 -0.06 0.17 -0.04 4.32 4.41 2rlnS1 THR 3 HG23 0.01 0.07 0.06 -0.04 1.22 1.33 2rlnS1 ALA 4 H 0.02 0.20 0.18 -0.55 8.40 8.26 2rlnS1 ALA 4 HA 0.05 0.14 0.36 -0.75 4.34 4.14 2rlnS1 ALA 4 HB3 0.03 0.04 0.11 -0.04 1.41 1.54 2rlnS1 ALA 5 H 0.03 0.06 -0.11 -0.55 8.40 7.84 2rlnS1 ALA 5 HA 0.08 0.15 0.49 -0.75 4.34 4.30 2rlnS1 ALA 5 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 2rlnS1 ALA 6 H 0.05 0.01 -0.23 -0.55 8.40 7.69 2rlnS1 ALA 6 HA 0.05 0.08 0.42 -0.75 4.34 4.15 2rlnS1 ALA 6 HB3 0.03 0.04 0.10 -0.04 1.41 1.53 2rlnS1 LYS 7 H 0.06 0.55 -0.21 -0.55 8.42 8.27 2rlnS1 LYS 7 HA 0.01 0.02 0.37 -0.75 4.32 3.97 2rlnS1 LYS 7 HB2 0.03 0.03 0.00 -0.04 1.87 1.89 2rlnS1 LYS 7 HB3 0.07 0.07 0.08 -0.04 1.79 1.97 2rlnS1 LYS 7 HG2 0.01 0.01 -0.19 -0.04 1.46 1.25 2rlnS1 LYS 7 HG3 -0.01 -0.02 0.00 -0.04 1.46 1.40 2rlnS1 LYS 7 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 2rlnS1 LYS 7 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.64 2rlnS1 LYS 7 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 2rlnS1 LYS 7 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2rlnS1 PHE 8 H 0.21 0.42 -0.24 -0.55 8.34 8.18 2rlnS1 PHE 8 HA 0.14 0.02 0.38 -0.75 4.62 4.41 2rlnS1 PHE 8 HB2 0.07 0.00 0.14 -0.04 3.15 3.33 2rlnS1 PHE 8 HB3 0.05 0.11 0.19 -0.04 3.06 3.36 2rlnS1 PHE 8 HD2 0.08 0.01 -0.08 -0.04 7.28 7.24 2rlnS1 PHE 8 HE2 -0.07 0.00 -0.04 -0.04 7.38 7.24 2rlnS1 PHE 8 HZ -0.04 0.01 -0.02 -0.04 7.32 7.24 2rlnS1 GLU 9 H 0.17 0.40 -0.21 -0.55 8.60 8.41 2rlnS1 GLU 9 HA 0.01 0.02 0.40 -0.75 4.29 3.96 2rlnS1 GLU 9 HB2 0.05 0.08 0.18 -0.04 2.09 2.37 2rlnS1 GLU 9 HB3 0.04 -0.02 0.01 -0.04 1.99 1.98 2rlnS1 GLU 9 HG2 0.16 -0.02 0.02 -0.04 2.34 2.45 2rlnS1 GLU 9 HG3 0.21 0.15 0.09 -0.04 2.34 2.76 2rlnS1 ARG 10 H -0.02 0.54 0.01 -0.55 8.46 8.43 2rlnS1 ARG 10 HA -0.05 0.02 0.45 -0.75 4.34 4.01 2rlnS1 ARG 10 HB2 -0.03 -0.06 0.09 -0.04 1.90 1.86 2rlnS1 ARG 10 HB3 -0.04 0.03 0.14 -0.04 1.80 1.89 2rlnS1 ARG 10 HG2 -0.07 0.05 -0.31 -0.04 1.67 1.29 2rlnS1 ARG 10 HG3 -0.05 -0.02 0.02 -0.04 1.67 1.59 2rlnS1 ARG 10 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.09 2rlnS1 ARG 10 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2rlnS1 GLN 11 H -0.20 0.50 -0.22 -0.55 8.47 8.01 2rlnS1 GLN 11 HA -0.24 0.08 0.64 -0.75 4.36 4.09 2rlnS1 GLN 11 HB2 -0.65 0.07 0.05 -0.04 2.15 1.58 2rlnS1 GLN 11 HB3 -0.68 -0.07 0.00 -0.04 2.02 1.24 2rlnS1 GLN 11 HG2 -0.16 -0.05 -0.01 -0.04 2.40 2.13 2rlnS1 GLN 11 HG3 -0.15 0.13 0.04 -0.04 2.39 2.38 2rlnS1 GLN 11 HE21 -0.05 -0.04 -0.02 -0.04 6.97 6.82 2rlnS1 GLN 11 HE22 -0.09 0.00 -0.01 -0.04 7.69 7.55 2rlnS1 HIS 12 H -0.36 0.46 -0.13 -0.55 8.41 7.84 2rlnS1 HIS 12 HA -0.18 0.25 1.02 -0.75 4.63 4.97 2rlnS1 HIS 12 HB2 -1.08 0.06 0.10 -0.04 3.26 2.30 2rlnS1 HIS 12 HB3 -0.36 -0.06 0.09 -0.04 3.20 2.83 2rlnS1 HIS 12 HD2 -0.77 -0.03 0.05 -0.04 6.97 6.18 2rlnS1 HIS 12 HE1 -0.05 -0.04 -0.04 -0.04 7.75 7.57 2rlnS1 ASP 14 HA -0.01 -0.05 0.24 -0.75 4.63 4.06 2rlnS1 ASP 14 HB2 -0.02 0.03 -0.06 -0.04 2.71 2.62 2rlnS1 ASP 14 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.73 2rlnS1 SER 15 H 0.00 0.11 0.03 -0.55 8.46 8.06 2rlnS1 SER 15 HA 0.01 0.12 0.33 -0.75 4.49 4.19 2rlnS1 SER 15 HB2 0.01 -0.01 0.08 -0.04 3.95 3.98 2rlnS1 SER 15 HB3 0.01 -0.01 0.06 -0.04 3.93 3.95