============================================================================= 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 -11.756 -8.012 12.707 -99.200 -91.000 HIS 12 0.900 -13.504 -6.573 8.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rbcS1 LYS 1 HA 0.00 -0.03 0.16 -0.75 4.32 3.70 1rbcS1 LYS 1 HB2 0.00 -0.00 0.00 -0.04 1.87 1.84 1rbcS1 LYS 1 HB3 0.01 0.02 -0.13 -0.04 1.79 1.65 1rbcS1 LYS 1 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 1rbcS1 LYS 1 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 1rbcS1 LYS 1 HD2 0.00 0.01 0.08 -0.04 1.69 1.74 1rbcS1 LYS 1 HD3 0.00 0.01 0.11 -0.04 1.68 1.75 1rbcS1 LYS 1 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1rbcS1 LYS 1 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1rbcS1 GLU 2 H 0.01 0.11 0.08 -0.55 8.60 8.25 1rbcS1 GLU 2 HA 0.01 0.03 0.44 -0.75 4.29 4.02 1rbcS1 GLU 2 HB2 0.00 0.02 0.06 -0.04 2.09 2.13 1rbcS1 GLU 2 HB3 0.01 0.00 0.14 -0.04 1.99 2.10 1rbcS1 GLU 2 HG2 0.02 0.11 -0.13 -0.04 2.34 2.30 1rbcS1 GLU 2 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.24 1rbcS1 THR 3 H 0.02 0.14 0.24 -0.55 8.28 8.12 1rbcS1 THR 3 HA 0.02 0.21 0.66 -0.75 4.39 4.52 1rbcS1 THR 3 HB 0.02 -0.06 0.18 -0.04 4.32 4.42 1rbcS1 THR 3 HG23 0.01 0.08 0.10 -0.04 1.22 1.37 1rbcS1 ALA 4 H 0.02 0.21 0.19 -0.55 8.40 8.27 1rbcS1 ALA 4 HA 0.05 0.15 0.31 -0.75 4.34 4.09 1rbcS1 ALA 4 HB3 0.03 0.04 0.09 -0.04 1.41 1.52 1rbcS1 ALA 5 H 0.03 0.06 -0.12 -0.55 8.40 7.82 1rbcS1 ALA 5 HA 0.06 0.15 0.57 -0.75 4.34 4.36 1rbcS1 ALA 5 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1rbcS1 ALA 6 H 0.04 0.04 -0.22 -0.55 8.40 7.72 1rbcS1 ALA 6 HA 0.05 0.08 0.40 -0.75 4.34 4.12 1rbcS1 ALA 6 HB3 0.02 0.04 0.09 -0.04 1.41 1.53 1rbcS1 LYS 7 H 0.05 0.50 -0.21 -0.55 8.42 8.21 1rbcS1 LYS 7 HA 0.01 0.03 0.41 -0.75 4.32 4.02 1rbcS1 LYS 7 HB2 0.03 0.04 0.01 -0.04 1.87 1.91 1rbcS1 LYS 7 HB3 0.06 0.06 0.08 -0.04 1.79 1.95 1rbcS1 LYS 7 HG2 0.01 0.01 -0.19 -0.04 1.46 1.24 1rbcS1 LYS 7 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.40 1rbcS1 LYS 7 HD2 0.02 0.00 -0.04 -0.04 1.69 1.63 1rbcS1 LYS 7 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 1rbcS1 LYS 7 HE2 0.02 0.01 -0.07 -0.04 2.99 2.91 1rbcS1 LYS 7 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1rbcS1 PHE 8 H 0.21 0.49 -0.16 -0.55 8.34 8.33 1rbcS1 PHE 8 HA 0.13 0.04 0.43 -0.75 4.62 4.46 1rbcS1 PHE 8 HB2 0.07 0.01 0.15 -0.04 3.15 3.34 1rbcS1 PHE 8 HB3 0.05 0.10 0.18 -0.04 3.06 3.35 1rbcS1 PHE 8 HD2 0.08 0.01 -0.10 -0.04 7.28 7.23 1rbcS1 PHE 8 HE2 -0.05 -0.00 -0.06 -0.04 7.38 7.22 1rbcS1 PHE 8 HZ -0.04 0.01 -0.05 -0.04 7.32 7.21 1rbcS1 GLU 9 H 0.19 0.37 -0.27 -0.55 8.60 8.34 1rbcS1 GLU 9 HA 0.05 -0.02 0.33 -0.75 4.29 3.89 1rbcS1 GLU 9 HB2 0.06 0.10 0.17 -0.04 2.09 2.38 1rbcS1 GLU 9 HB3 0.06 -0.03 0.03 -0.04 1.99 2.00 1rbcS1 GLU 9 HG2 0.19 -0.05 0.02 -0.04 2.34 2.46 1rbcS1 GLU 9 HG3 0.21 0.22 0.12 -0.04 2.34 2.85 1rbcS1 ARG 10 H -0.01 0.62 0.06 -0.55 8.46 8.58 1rbcS1 ARG 10 HA -0.04 0.03 0.51 -0.75 4.34 4.08 1rbcS1 ARG 10 HB2 -0.02 -0.05 0.12 -0.04 1.90 1.91 1rbcS1 ARG 10 HB3 -0.04 0.05 0.15 -0.04 1.80 1.92 1rbcS1 ARG 10 HG2 -0.06 0.04 -0.21 -0.04 1.67 1.39 1rbcS1 ARG 10 HG3 -0.04 -0.02 0.06 -0.04 1.67 1.63 1rbcS1 ARG 10 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1rbcS1 ARG 10 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.12 1rbcS1 GLN 11 H -0.19 0.51 -0.22 -0.55 8.47 8.02 1rbcS1 GLN 11 HA -0.23 0.08 0.46 -0.75 4.36 3.92 1rbcS1 GLN 11 HB2 -0.79 0.05 0.03 -0.04 2.15 1.40 1rbcS1 GLN 11 HB3 -0.60 -0.07 0.05 -0.04 2.02 1.36 1rbcS1 GLN 11 HG2 -0.16 -0.06 -0.02 -0.04 2.40 2.13 1rbcS1 GLN 11 HG3 -0.15 0.21 0.04 -0.04 2.39 2.46 1rbcS1 GLN 11 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.84 1rbcS1 GLN 11 HE22 -0.06 0.04 -0.10 -0.04 7.69 7.52 1rbcS1 HIS 12 H -0.32 0.32 -0.11 -0.55 8.41 7.75 1rbcS1 HIS 12 HA -0.19 0.22 1.06 -0.75 4.63 4.97 1rbcS1 HIS 12 HB2 -1.11 0.06 0.02 -0.04 3.26 2.19 1rbcS1 HIS 12 HB3 -0.42 -0.09 0.08 -0.04 3.20 2.73 1rbcS1 HIS 12 HD2 -0.91 -0.04 0.05 -0.04 6.97 6.03 1rbcS1 HIS 12 HE1 -0.06 -0.03 -0.04 -0.04 7.75 7.57 1rbcS1 ALA 13 H -0.10 0.59 0.16 -0.55 8.40 8.50 1rbcS1 ALA 13 HA -0.00 0.08 0.60 -0.75 4.34 4.27 1rbcS1 ALA 13 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 1rbcS1 ASP 14 H 0.00 0.20 0.02 -0.55 8.40 8.07 1rbcS1 ASP 14 HA -0.01 0.16 0.51 -0.75 4.63 4.54 1rbcS1 ASP 14 HB2 -0.01 0.12 -0.10 -0.04 2.71 2.68 1rbcS1 ASP 14 HB3 -0.00 -0.02 0.18 -0.04 2.70 2.82 1rbcS1 SER 15 H 0.01 0.21 -0.20 -0.55 8.46 7.93 1rbcS1 SER 15 HA 0.01 0.12 0.25 -0.75 4.49 4.12 1rbcS1 SER 15 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 1rbcS1 SER 15 HB3 0.01 0.03 0.05 -0.04 3.93 3.98