============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 3 0.900 -14.232 -7.022 -1.087 -99.200 -91.000 PHE 4 1.000 -14.327 2.961 -0.175 -99.200 -91.000 PHE 9 1.000 3.905 9.264 0.393 -99.200 -91.000 HIS 15 0.900 6.676 -7.169 2.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4fA15 ASP 1 HA 0.03 0.02 0.09 -0.75 4.63 4.01 1m4fA15 ASP 1 HB2 0.06 -0.09 0.15 -0.04 2.71 2.80 1m4fA15 ASP 1 HB3 0.03 0.08 0.07 -0.04 2.70 2.84 1m4fA15 THR 2 H 0.11 0.12 0.07 -0.55 8.28 8.04 1m4fA15 THR 2 HA 0.05 0.00 0.35 -0.75 4.39 4.03 1m4fA15 THR 2 HB 0.08 -0.02 0.08 -0.04 4.32 4.42 1m4fA15 THR 2 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 1m4fA15 HIS 3 H 0.46 0.01 -0.25 -0.55 8.41 8.09 1m4fA15 HIS 3 HA 0.06 0.01 0.34 -0.75 4.63 4.29 1m4fA15 HIS 3 HB2 0.08 0.02 0.00 -0.04 3.26 3.33 1m4fA15 HIS 3 HB3 0.07 0.03 -0.02 -0.04 3.20 3.22 1m4fA15 HIS 3 HD2 0.02 0.02 0.00 -0.04 6.97 6.97 1m4fA15 HIS 3 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 1m4fA15 PHE 4 H 0.24 0.15 -0.39 -0.55 8.34 7.79 1m4fA15 PHE 4 HA 0.04 0.14 0.69 -0.75 4.62 4.74 1m4fA15 PHE 4 HB2 0.05 -0.02 -0.16 -0.04 3.15 2.98 1m4fA15 PHE 4 HB3 0.04 -0.05 0.11 -0.04 3.06 3.12 1m4fA15 PHE 4 HD2 0.02 0.00 0.06 -0.04 7.28 7.33 1m4fA15 PHE 4 HE2 0.01 -0.05 0.00 -0.04 7.38 7.31 1m4fA15 PHE 4 HZ 0.01 -0.05 0.00 -0.04 7.32 7.24 1m4fA15 PRO 5 HA -0.11 0.12 0.47 -0.51 4.44 4.41 1m4fA15 PRO 5 HB2 -0.05 -0.43 0.12 -0.04 2.28 1.89 1m4fA15 PRO 5 HB3 -0.01 0.04 -0.08 -0.04 2.02 1.92 1m4fA15 PRO 5 HG2 -0.02 -0.02 -0.13 -0.04 2.03 1.81 1m4fA15 PRO 5 HG3 0.01 -0.07 0.00 -0.04 2.03 1.94 1m4fA15 PRO 5 HD2 0.06 0.06 -0.04 -0.04 3.68 3.72 1m4fA15 PRO 5 HD3 0.08 0.34 -0.27 -0.04 3.65 3.75 1m4fA15 ILE 6 H -0.08 -0.10 0.12 -0.55 8.25 7.64 1m4fA15 ILE 6 HA -0.15 0.25 0.78 -0.75 4.18 4.30 1m4fA15 ILE 6 HB -0.07 -0.00 -0.03 -0.04 1.89 1.75 1m4fA15 ILE 6 HG12 -0.07 -0.02 0.06 -0.04 1.49 1.42 1m4fA15 ILE 6 HG13 -0.04 -0.15 0.05 -0.04 1.21 1.03 1m4fA15 ILE 6 HG23 -0.16 0.10 -0.17 -0.04 0.93 0.65 1m4fA15 ILE 6 HD13 -0.04 0.02 -0.01 -0.04 0.88 0.81 1m4fA15 CYS 7 H -0.04 -0.06 0.14 -0.55 8.50 8.00 1m4fA15 CYS 7 HA -0.01 0.28 0.41 -0.75 4.58 4.50 1m4fA15 CYS 7 HB2 -0.01 -0.11 -0.19 -0.04 2.97 2.62 1m4fA15 CYS 7 HB3 0.00 0.19 0.03 -0.04 2.97 3.16 1m4fA15 ILE 8 H -0.01 -0.02 -0.05 -0.55 8.25 7.63 1m4fA15 ILE 8 HA 0.04 0.04 0.32 -0.75 4.18 3.83 1m4fA15 ILE 8 HB 0.04 0.02 0.06 -0.04 1.89 1.97 1m4fA15 ILE 8 HG12 -0.01 -0.03 0.08 -0.04 1.49 1.49 1m4fA15 ILE 8 HG13 -0.01 0.07 -0.19 -0.04 1.21 1.04 1m4fA15 ILE 8 HG23 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1m4fA15 ILE 8 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.82 1m4fA15 PHE 9 H 0.17 0.06 0.17 -0.55 8.34 8.20 1m4fA15 PHE 9 HA -0.01 0.02 0.52 -0.75 4.62 4.39 1m4fA15 PHE 9 HB2 -0.01 0.00 0.15 -0.04 3.15 3.26 1m4fA15 PHE 9 HB3 -0.01 -0.03 0.15 -0.04 3.06 3.12 1m4fA15 PHE 9 HD2 -0.01 -0.03 -0.09 -0.04 7.28 7.10 1m4fA15 PHE 9 HE2 -0.00 -0.04 -0.09 -0.04 7.38 7.21 1m4fA15 PHE 9 HZ -0.00 -0.03 -0.08 -0.04 7.32 7.17 1m4fA15 CYS 10 H -0.39 0.64 0.61 -0.55 8.50 8.81 1m4fA15 CYS 10 HA -0.39 0.01 0.57 -0.75 4.58 4.02 1m4fA15 CYS 10 HB2 -0.12 0.11 0.08 -0.04 2.97 2.99 1m4fA15 CYS 10 HB3 -0.11 -0.04 -0.07 -0.04 2.97 2.70 1m4fA15 CYS 11 H -0.30 0.16 0.13 -0.55 8.50 7.95 1m4fA15 CYS 11 HA -0.19 -0.22 0.82 -0.75 4.58 4.24 1m4fA15 CYS 11 HB2 -0.19 0.01 0.08 -0.04 2.97 2.83 1m4fA15 CYS 11 HB3 -0.13 0.02 0.07 -0.04 2.97 2.89 1m4fA15 GLY 12 H -0.07 0.55 0.19 -0.55 8.43 8.54 1m4fA15 GLY 12 HA2 -0.07 -0.10 0.49 -0.51 4.01 3.81 1m4fA15 GLY 12 HA3 -0.04 0.24 0.49 -0.51 4.01 4.18 1m4fA15 CYS 13 H -0.08 0.16 0.23 -0.55 8.50 8.26 1m4fA15 CYS 13 HA -0.04 0.08 0.34 -0.75 4.58 4.21 1m4fA15 CYS 13 HB2 -0.04 0.02 -0.06 -0.04 2.97 2.85 1m4fA15 CYS 13 HB3 -0.07 0.07 0.09 -0.04 2.97 3.02 1m4fA15 CYS 14 H -0.07 -0.06 -0.06 -0.55 8.50 7.76 1m4fA15 CYS 14 HA 0.01 0.29 0.86 -0.75 4.58 4.99 1m4fA15 CYS 14 HB2 -0.02 -0.11 0.09 -0.04 2.97 2.90 1m4fA15 CYS 14 HB3 0.04 0.06 -0.01 -0.04 2.97 3.02 1m4fA15 HIS 15 H -0.03 0.02 0.03 -0.55 8.41 7.88 1m4fA15 HIS 15 HA -0.01 0.09 0.36 -0.75 4.63 4.32 1m4fA15 HIS 15 HB2 -0.01 -0.12 0.17 -0.04 3.26 3.26 1m4fA15 HIS 15 HB3 -0.01 0.05 0.05 -0.04 3.20 3.25 1m4fA15 HIS 15 HD2 -0.01 -0.03 -0.03 -0.04 6.97 6.85 1m4fA15 HIS 15 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 1m4fA15 ARG 16 H 0.09 0.04 -0.07 -0.55 8.46 7.96 1m4fA15 ARG 16 HA 0.03 0.16 0.66 -0.75 4.34 4.45 1m4fA15 ARG 16 HB2 0.02 -0.06 0.16 -0.04 1.90 1.98 1m4fA15 ARG 16 HB3 0.01 0.06 0.02 -0.04 1.80 1.85 1m4fA15 ARG 16 HG2 0.02 0.01 -0.00 -0.04 1.67 1.66 1m4fA15 ARG 16 HG3 0.02 0.06 -0.02 -0.04 1.67 1.69 1m4fA15 ARG 16 HD2 0.08 -0.05 -0.02 -0.04 3.22 3.19 1m4fA15 ARG 16 HD3 0.04 0.02 -0.05 -0.04 3.22 3.18 1m4fA15 SER 17 H 0.02 0.22 -0.00 -0.55 8.46 8.15 1m4fA15 SER 17 HA -0.00 0.28 0.25 -0.75 4.49 4.26 1m4fA15 SER 17 HB2 0.01 0.10 0.03 -0.04 3.95 4.04 1m4fA15 SER 17 HB3 0.01 -0.06 0.15 -0.04 3.93 3.98 1m4fA15 LYS 18 H -0.01 0.74 -0.30 -0.55 8.42 8.30 1m4fA15 LYS 18 HA -0.00 0.09 0.68 -0.75 4.32 4.33 1m4fA15 LYS 18 HB2 0.01 0.06 -0.07 -0.04 1.87 1.82 1m4fA15 LYS 18 HB3 0.01 0.09 -0.16 -0.04 1.79 1.68 1m4fA15 LYS 18 HG2 -0.00 -0.03 -0.07 -0.04 1.46 1.32 1m4fA15 LYS 18 HG3 0.01 0.02 -0.13 -0.04 1.46 1.31 1m4fA15 LYS 18 HD2 0.01 -0.19 -0.73 -0.04 1.69 0.73 1m4fA15 LYS 18 HD3 0.01 -0.03 -0.13 -0.04 1.68 1.49 1m4fA15 LYS 18 HE2 0.01 0.13 -0.26 -0.04 2.99 2.82 1m4fA15 LYS 18 HE3 0.01 -0.02 -0.12 -0.04 2.99 2.82 1m4fA15 CYS 19 H -0.00 0.17 0.12 -0.55 8.50 8.23 1m4fA15 CYS 19 HA -0.08 -0.17 0.66 -0.75 4.58 4.23 1m4fA15 CYS 19 HB2 0.03 0.02 0.13 -0.04 2.97 3.11 1m4fA15 CYS 19 HB3 -0.02 0.04 -0.00 -0.04 2.97 2.95 1m4fA15 GLY 20 H -0.17 0.25 0.12 -0.55 8.43 8.07 1m4fA15 GLY 20 HA2 0.19 0.06 0.37 -0.51 4.01 4.12 1m4fA15 GLY 20 HA3 0.04 0.03 0.38 -0.51 4.01 3.95 1m4fA15 MET 21 H 0.05 0.17 0.14 -0.55 8.47 8.29 1m4fA15 MET 21 HA 0.04 -0.06 1.05 -0.75 4.52 4.79 1m4fA15 MET 21 HB2 0.07 -0.07 0.12 -0.04 2.15 2.22 1m4fA15 MET 21 HB3 0.07 0.37 -0.11 -0.04 2.03 2.32 1m4fA15 MET 21 HG2 0.30 -0.02 -0.08 -0.04 2.63 2.79 1m4fA15 MET 21 HG3 0.22 -0.12 -0.17 -0.04 2.56 2.46 1m4fA15 MET 21 HE3 0.05 0.06 0.01 -0.04 2.10 2.18 1m4fA15 CYS 22 H -0.05 0.36 0.12 -0.55 8.50 8.37 1m4fA15 CYS 22 HA -0.02 -0.00 0.71 -0.75 4.58 4.51 1m4fA15 CYS 22 HB2 -0.06 0.08 0.07 -0.04 2.97 3.02 1m4fA15 CYS 22 HB3 -0.04 -0.01 -0.07 -0.04 2.97 2.80 1m4fA15 CYS 23 H -0.00 0.10 0.11 -0.55 8.50 8.16 1m4fA15 CYS 23 HA -0.01 0.06 0.62 -0.75 4.58 4.50 1m4fA15 CYS 23 HB2 0.01 -0.06 0.21 -0.04 2.97 3.09 1m4fA15 CYS 23 HB3 0.00 0.01 0.19 -0.04 2.97 3.13 1m4fA15 LYS 24 H 0.00 0.16 0.12 -0.55 8.42 8.15 1m4fA15 LYS 24 HA 0.00 0.10 0.36 -0.75 4.32 4.03 1m4fA15 LYS 24 HB2 0.02 0.05 -0.02 -0.04 1.87 1.87 1m4fA15 LYS 24 HB3 0.02 0.02 0.05 -0.04 1.79 1.84 1m4fA15 LYS 24 HG2 0.02 0.06 0.04 -0.04 1.46 1.53 1m4fA15 LYS 24 HG3 0.01 -0.02 0.14 -0.04 1.46 1.55 1m4fA15 LYS 24 HD2 0.01 -0.54 0.04 -0.04 1.69 1.17 1m4fA15 LYS 24 HD3 0.02 0.08 -0.09 -0.04 1.68 1.65 1m4fA15 LYS 24 HE2 0.01 0.07 0.01 -0.04 2.99 3.05 1m4fA15 LYS 24 HE3 0.01 0.01 0.05 -0.04 2.99 3.01 1m4fA15 THR 25 H 0.01 -0.07 -0.40 -0.55 8.28 7.28 1m4fA15 THR 25 HA 0.00 0.18 0.13 -0.75 4.39 3.95 1m4fA15 THR 25 HB 0.02 0.25 -0.06 -0.04 4.32 4.50 1m4fA15 THR 25 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.09