============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 5 1.000 178.522 29.438 122.452 -99.200 -91.000 TYR 6 0.840 172.008 29.694 126.071 -99.200 -91.000 HIS 15 0.900 180.020 22.712 127.797 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mlsR1 ALA 1 HA -0.02 -0.05 0.22 -0.75 4.34 3.74 3mlsR1 ALA 1 HB3 -0.03 -0.01 0.14 -0.04 1.41 1.47 3mlsR1 CYS 2 H -0.05 0.08 0.15 -0.55 8.50 8.13 3mlsR1 CYS 2 HA -0.03 0.05 0.77 -0.75 4.58 4.62 3mlsR1 CYS 2 HB2 -0.06 0.02 0.11 -0.04 2.97 2.99 3mlsR1 CYS 2 HB3 -0.04 -0.05 0.09 -0.04 2.97 2.93 3mlsR1 GLN 3 H -0.05 0.19 -0.00 -0.55 8.47 8.06 3mlsR1 GLN 3 HA -0.28 0.26 0.83 -0.75 4.36 4.42 3mlsR1 GLN 3 HB2 0.02 -0.18 0.24 -0.04 2.15 2.18 3mlsR1 GLN 3 HB3 0.06 0.00 0.12 -0.04 2.02 2.17 3mlsR1 GLN 3 HG2 -0.00 0.11 -0.31 -0.04 2.40 2.16 3mlsR1 GLN 3 HG3 -0.01 0.11 -0.25 -0.04 2.39 2.20 3mlsR1 GLN 3 HE21 0.03 -0.09 -0.08 -0.04 6.97 6.79 3mlsR1 GLN 3 HE22 0.02 0.66 -0.23 -0.04 7.69 8.10 3mlsR1 ALA 4 H -0.38 0.21 -0.22 -0.55 8.40 7.46 3mlsR1 ALA 4 HA -0.40 0.25 0.88 -0.75 4.34 4.31 3mlsR1 ALA 4 HB3 -0.18 -0.00 -0.04 -0.04 1.41 1.15 3mlsR1 PHE 5 H -0.17 0.39 0.20 -0.55 8.34 8.20 3mlsR1 PHE 5 HA -0.17 0.12 0.94 -0.75 4.62 4.75 3mlsR1 PHE 5 HB2 -0.05 0.06 0.15 -0.04 3.15 3.27 3mlsR1 PHE 5 HB3 -0.37 -0.01 0.06 -0.04 3.06 2.71 3mlsR1 PHE 5 HD2 -0.12 0.08 0.02 -0.04 7.28 7.21 3mlsR1 PHE 5 HE2 -0.05 0.00 -0.05 -0.04 7.38 7.24 3mlsR1 PHE 5 HZ -0.03 0.02 -0.06 -0.04 7.32 7.21 3mlsR1 TYR 6 H -0.15 0.20 0.14 -0.55 8.29 7.93 3mlsR1 TYR 6 HA 0.02 0.03 0.30 -0.75 4.56 4.16 3mlsR1 TYR 6 HB2 0.02 0.35 0.02 -0.04 3.06 3.40 3mlsR1 TYR 6 HB3 0.02 -0.03 0.10 -0.04 2.98 3.01 3mlsR1 TYR 6 HD2 0.04 0.03 -0.11 -0.04 7.15 7.08 3mlsR1 TYR 6 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 3mlsR1 ALA 7 H -0.03 0.09 -0.40 -0.55 8.40 7.51 3mlsR1 ALA 7 HA -0.00 0.13 0.10 -0.75 4.34 3.81 3mlsR1 ALA 7 HB3 -0.05 0.01 -0.10 -0.04 1.41 1.24 3mlsR1 SER 8 H 0.05 -0.01 -0.71 -0.55 8.46 7.24 3mlsR1 SER 8 HA 0.03 0.16 0.57 -0.75 4.49 4.49 3mlsR1 SER 8 HB2 0.03 0.03 0.10 -0.04 3.95 4.06 3mlsR1 SER 8 HB3 0.02 -0.04 -0.01 -0.04 3.93 3.86 3mlsR1 SER 9 H 0.07 0.67 -0.39 -0.55 8.46 8.27 3mlsR1 SER 9 HA 0.03 0.16 0.75 -0.75 4.49 4.67 3mlsR1 SER 9 HB2 0.05 0.06 0.18 -0.04 3.95 4.19 3mlsR1 SER 9 HB3 0.01 -0.06 0.09 -0.04 3.93 3.94 3mlsR1 PRO 10 HA 0.08 0.07 0.36 -0.51 4.44 4.44 3mlsR1 PRO 10 HB2 0.03 -0.04 0.08 -0.04 2.28 2.31 3mlsR1 PRO 10 HB3 0.05 0.05 0.05 -0.04 2.02 2.12 3mlsR1 PRO 10 HG2 0.03 0.04 0.04 -0.04 2.03 2.09 3mlsR1 PRO 10 HG3 0.04 0.10 0.03 -0.04 2.03 2.16 3mlsR1 PRO 10 HD2 0.03 0.07 0.10 -0.04 3.68 3.83 3mlsR1 PRO 10 HD3 0.03 0.25 -0.34 -0.04 3.65 3.55 3mlsR1 ARG 11 H 0.02 0.08 -0.16 -0.55 8.46 7.85 3mlsR1 ARG 11 HA 0.03 0.08 0.38 -0.75 4.34 4.07 3mlsR1 ARG 11 HB2 0.00 -0.02 0.00 -0.04 1.90 1.84 3mlsR1 ARG 11 HB3 0.00 0.03 0.03 -0.04 1.80 1.83 3mlsR1 ARG 11 HG2 0.01 -0.07 0.06 -0.04 1.67 1.63 3mlsR1 ARG 11 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 3mlsR1 ARG 11 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 3mlsR1 ARG 11 HD3 0.01 0.01 0.00 -0.04 3.22 3.21 3mlsR1 LYS 12 H 0.01 0.22 -0.29 -0.55 8.42 7.82 3mlsR1 LYS 12 HA -0.03 0.14 0.73 -0.75 4.32 4.41 3mlsR1 LYS 12 HB2 -0.08 -0.07 0.02 -0.04 1.87 1.70 3mlsR1 LYS 12 HB3 -0.05 0.04 0.10 -0.04 1.79 1.84 3mlsR1 LYS 12 HG2 -0.36 0.01 -0.06 -0.04 1.46 1.01 3mlsR1 LYS 12 HG3 -0.27 -0.01 0.08 -0.04 1.46 1.23 3mlsR1 LYS 12 HD2 -0.18 -0.02 0.01 -0.04 1.69 1.46 3mlsR1 LYS 12 HD3 -0.19 -0.02 0.00 -0.04 1.68 1.43 3mlsR1 LYS 12 HE2 -1.57 -0.03 -0.02 -0.04 2.99 1.32 3mlsR1 LYS 12 HE3 -0.54 0.01 -0.00 -0.04 2.99 2.42 3mlsR1 SER 13 H 0.05 0.28 -0.18 -0.55 8.46 8.06 3mlsR1 SER 13 HA 0.13 0.20 0.42 -0.75 4.49 4.48 3mlsR1 SER 13 HB2 -0.20 -0.18 -0.16 -0.04 3.95 3.36 3mlsR1 SER 13 HB3 0.04 0.03 -0.28 -0.04 3.93 3.67 3mlsR1 ILE 14 H 0.05 0.28 0.25 -0.55 8.25 8.27 3mlsR1 ILE 14 HA 0.08 0.18 0.88 -0.75 4.18 4.57 3mlsR1 ILE 14 HB 0.22 -0.08 0.16 -0.04 1.89 2.15 3mlsR1 ILE 14 HG12 0.08 0.04 -0.04 -0.04 1.49 1.52 3mlsR1 ILE 14 HG13 0.10 0.19 -0.37 -0.04 1.21 1.10 3mlsR1 ILE 14 HG23 0.12 -0.01 -0.16 -0.04 0.93 0.84 3mlsR1 ILE 14 HD13 0.09 -0.03 -0.02 -0.04 0.88 0.88 3mlsR1 HIS 15 H 0.20 0.24 0.08 -0.55 8.41 8.38 3mlsR1 HIS 15 HA 0.02 0.20 0.88 -0.75 4.63 4.97 3mlsR1 HIS 15 HB2 0.02 0.03 0.14 -0.04 3.26 3.42 3mlsR1 HIS 15 HB3 0.00 0.01 -0.00 -0.04 3.20 3.17 3mlsR1 HIS 15 HD2 0.03 0.11 -0.08 -0.04 6.97 6.98 3mlsR1 HIS 15 HE1 -0.01 -0.01 -0.07 -0.04 7.75 7.62 3mlsR1 ILE 16 H 0.12 0.68 0.36 -0.55 8.25 8.86 3mlsR1 ILE 16 HA 0.11 0.12 0.63 -0.75 4.18 4.28 3mlsR1 ILE 16 HB 0.33 0.10 0.16 -0.04 1.89 2.44 3mlsR1 ILE 16 HG12 0.09 -0.01 0.04 -0.04 1.49 1.57 3mlsR1 ILE 16 HG13 0.15 -0.02 -0.11 -0.04 1.21 1.19 3mlsR1 ILE 16 HG23 0.13 -0.02 -0.14 -0.04 0.93 0.86 3mlsR1 ILE 16 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.87 3mlsR1 GLY 17 H 0.07 0.24 0.11 -0.55 8.43 8.31 3mlsR1 GLY 17 HA2 0.04 0.10 0.49 -0.51 4.01 4.13 3mlsR1 GLY 17 HA3 0.04 0.07 0.31 -0.51 4.01 3.93 3mlsR1 ALA 18 H 0.02 0.12 0.12 -0.55 8.40 8.12 3mlsR1 ALA 18 HA 0.01 -0.01 0.42 -0.75 4.34 4.00 3mlsR1 ALA 18 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 3mlsR1 CYS 19 H 0.00 0.04 0.18 -0.55 8.50 8.17 3mlsR1 CYS 19 HA -0.01 0.10 0.57 -0.75 4.58 4.49 3mlsR1 CYS 19 HB2 -0.00 -0.03 0.13 -0.04 2.97 3.03 3mlsR1 CYS 19 HB3 -0.01 0.01 0.01 -0.04 2.97 2.94 3mlsR1 ALA 20 H -0.01 0.43 -0.17 -0.55 8.40 8.10 3mlsR1 ALA 20 HA -0.01 0.09 0.23 -0.75 4.34 3.90 3mlsR1 ALA 20 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.30