============================================================================= 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 -11.650 -7.858 12.877 -99.200 -91.000 HIS 12 0.900 -13.419 -6.502 8.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rbgS1 LYS 1 HA 0.00 -0.03 0.16 -0.75 4.32 3.70 1rbgS1 LYS 1 HB2 0.00 0.00 -0.01 -0.04 1.87 1.82 1rbgS1 LYS 1 HB3 0.01 0.00 -0.06 -0.04 1.79 1.69 1rbgS1 LYS 1 HG2 0.00 0.02 0.03 -0.04 1.46 1.47 1rbgS1 LYS 1 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 1rbgS1 LYS 1 HD2 0.00 0.00 0.07 -0.04 1.69 1.72 1rbgS1 LYS 1 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 1rbgS1 LYS 1 HE2 0.00 0.04 0.02 -0.04 2.99 3.02 1rbgS1 LYS 1 HE3 0.00 -0.08 0.07 -0.04 2.99 2.95 1rbgS1 GLU 2 H 0.01 0.09 0.07 -0.55 8.60 8.22 1rbgS1 GLU 2 HA 0.01 -0.00 0.30 -0.75 4.29 3.85 1rbgS1 GLU 2 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 1rbgS1 GLU 2 HB3 0.01 0.01 0.14 -0.04 1.99 2.10 1rbgS1 GLU 2 HG2 0.02 0.09 -0.15 -0.04 2.34 2.26 1rbgS1 GLU 2 HG3 0.01 -0.05 -0.06 -0.04 2.34 2.21 1rbgS1 THR 3 H 0.02 0.10 0.22 -0.55 8.28 8.07 1rbgS1 THR 3 HA 0.02 0.23 0.71 -0.75 4.39 4.59 1rbgS1 THR 3 HB 0.02 -0.04 0.18 -0.04 4.32 4.43 1rbgS1 THR 3 HG23 0.01 0.07 0.10 -0.04 1.22 1.36 1rbgS1 ALA 4 H 0.02 0.21 0.18 -0.55 8.40 8.27 1rbgS1 ALA 4 HA 0.05 0.13 0.36 -0.75 4.34 4.13 1rbgS1 ALA 4 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1rbgS1 ALA 5 H 0.03 0.08 -0.11 -0.55 8.40 7.85 1rbgS1 ALA 5 HA 0.07 0.14 0.49 -0.75 4.34 4.28 1rbgS1 ALA 5 HB3 0.02 0.02 0.05 -0.04 1.41 1.47 1rbgS1 ALA 6 H 0.05 0.04 -0.24 -0.55 8.40 7.70 1rbgS1 ALA 6 HA 0.05 0.07 0.41 -0.75 4.34 4.13 1rbgS1 ALA 6 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 1rbgS1 LYS 7 H 0.05 0.55 -0.16 -0.55 8.42 8.31 1rbgS1 LYS 7 HA 0.01 0.02 0.39 -0.75 4.32 3.98 1rbgS1 LYS 7 HB2 0.03 0.03 0.01 -0.04 1.87 1.90 1rbgS1 LYS 7 HB3 0.06 0.07 0.11 -0.04 1.79 1.99 1rbgS1 LYS 7 HG2 0.02 0.01 -0.22 -0.04 1.46 1.23 1rbgS1 LYS 7 HG3 -0.01 -0.02 0.00 -0.04 1.46 1.40 1rbgS1 LYS 7 HD2 0.02 0.00 -0.04 -0.04 1.69 1.63 1rbgS1 LYS 7 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.64 1rbgS1 LYS 7 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.94 1rbgS1 LYS 7 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1rbgS1 PHE 8 H 0.21 0.50 -0.18 -0.55 8.34 8.31 1rbgS1 PHE 8 HA 0.14 0.02 0.37 -0.75 4.62 4.40 1rbgS1 PHE 8 HB2 0.07 0.02 0.13 -0.04 3.15 3.33 1rbgS1 PHE 8 HB3 0.05 0.11 0.17 -0.04 3.06 3.34 1rbgS1 PHE 8 HD2 0.08 0.01 -0.10 -0.04 7.28 7.22 1rbgS1 PHE 8 HE2 -0.05 -0.00 -0.06 -0.04 7.38 7.22 1rbgS1 PHE 8 HZ -0.04 0.01 -0.04 -0.04 7.32 7.21 1rbgS1 GLU 9 H 0.17 0.38 -0.23 -0.55 8.60 8.38 1rbgS1 GLU 9 HA 0.04 -0.02 0.36 -0.75 4.29 3.92 1rbgS1 GLU 9 HB2 0.06 0.09 0.19 -0.04 2.09 2.39 1rbgS1 GLU 9 HB3 0.05 -0.03 0.01 -0.04 1.99 1.98 1rbgS1 GLU 9 HG2 0.14 -0.04 0.02 -0.04 2.34 2.42 1rbgS1 GLU 9 HG3 0.22 0.09 0.09 -0.04 2.34 2.71 1rbgS1 ARG 10 H -0.01 0.58 0.03 -0.55 8.46 8.51 1rbgS1 ARG 10 HA -0.04 0.03 0.49 -0.75 4.34 4.06 1rbgS1 ARG 10 HB2 -0.02 -0.05 0.11 -0.04 1.90 1.90 1rbgS1 ARG 10 HB3 -0.04 0.06 0.15 -0.04 1.80 1.92 1rbgS1 ARG 10 HG2 -0.06 0.04 -0.20 -0.04 1.67 1.41 1rbgS1 ARG 10 HG3 -0.04 -0.02 0.05 -0.04 1.67 1.62 1rbgS1 ARG 10 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1rbgS1 ARG 10 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1rbgS1 GLN 11 H -0.19 0.55 -0.17 -0.55 8.47 8.11 1rbgS1 GLN 11 HA -0.22 0.08 0.53 -0.75 4.36 3.99 1rbgS1 GLN 11 HB2 -0.73 0.04 0.03 -0.04 2.15 1.45 1rbgS1 GLN 11 HB3 -0.65 -0.07 0.03 -0.04 2.02 1.29 1rbgS1 GLN 11 HG2 -0.16 -0.04 -0.02 -0.04 2.40 2.13 1rbgS1 GLN 11 HG3 -0.15 0.18 0.05 -0.04 2.39 2.43 1rbgS1 GLN 11 HE21 -0.04 -0.04 -0.02 -0.04 6.97 6.83 1rbgS1 GLN 11 HE22 -0.08 -0.00 -0.02 -0.04 7.69 7.55 1rbgS1 HIS 12 H -0.30 0.39 -0.08 -0.55 8.41 7.86 1rbgS1 HIS 12 HA -0.18 0.25 1.13 -0.75 4.63 5.07 1rbgS1 HIS 12 HB2 -1.02 0.05 0.04 -0.04 3.26 2.29 1rbgS1 HIS 12 HB3 -0.36 -0.08 0.12 -0.04 3.20 2.84 1rbgS1 HIS 12 HD2 -0.77 -0.03 0.04 -0.04 6.97 6.16 1rbgS1 HIS 12 HE1 -0.05 -0.03 -0.04 -0.04 7.75 7.58 1rbgS1 ILE 13 H -0.10 0.57 0.14 -0.55 8.25 8.32 1rbgS1 ILE 13 HA -0.01 0.13 0.87 -0.75 4.18 4.42 1rbgS1 ILE 13 HB 0.00 0.11 0.18 -0.04 1.89 2.15 1rbgS1 ILE 13 HG12 -0.04 0.00 -0.10 -0.04 1.49 1.32 1rbgS1 ILE 13 HG13 0.11 -0.06 -0.01 -0.04 1.21 1.21 1rbgS1 ILE 13 HG23 0.03 -0.06 -0.11 -0.04 0.93 0.75 1rbgS1 ILE 13 HD13 0.14 0.02 -0.10 -0.04 0.88 0.90 1rbgS1 ASP 14 H -0.00 0.22 -0.00 -0.55 8.40 8.07 1rbgS1 ASP 14 HA -0.01 0.14 0.65 -0.75 4.63 4.65 1rbgS1 ASP 14 HB2 -0.02 0.11 -0.13 -0.04 2.71 2.63 1rbgS1 ASP 14 HB3 -0.01 -0.00 0.12 -0.04 2.70 2.77 1rbgS1 SER 15 H 0.00 0.18 -0.16 -0.55 8.46 7.94 1rbgS1 SER 15 HA 0.01 0.13 0.21 -0.75 4.49 4.08 1rbgS1 SER 15 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 1rbgS1 SER 15 HB3 0.02 0.00 0.01 -0.04 3.93 3.92