============================================================================= 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 -16.305 -1.566 -3.945 -99.200 -91.000 PHE 4 1.000 -12.230 6.034 1.211 -99.200 -91.000 PHE 9 1.000 3.569 6.676 -1.473 -99.200 -91.000 HIS 15 0.900 14.383 -5.291 3.640 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4fA3 ASP 1 HA -0.03 -0.07 0.13 -0.75 4.63 3.91 1m4fA3 ASP 1 HB2 -0.02 -0.03 0.06 -0.04 2.71 2.67 1m4fA3 ASP 1 HB3 -0.05 -0.01 0.05 -0.04 2.70 2.66 1m4fA3 THR 2 H -0.05 0.19 0.06 -0.55 8.28 7.94 1m4fA3 THR 2 HA -0.18 0.06 0.51 -0.75 4.39 4.03 1m4fA3 THR 2 HB -0.02 -0.10 0.00 -0.04 4.32 4.16 1m4fA3 THR 2 HG23 -0.04 0.02 0.03 -0.04 1.22 1.19 1m4fA3 HIS 3 H -0.21 0.10 0.14 -0.55 8.41 7.90 1m4fA3 HIS 3 HA 0.06 0.10 0.39 -0.75 4.63 4.42 1m4fA3 HIS 3 HB2 0.08 -0.04 0.10 -0.04 3.26 3.35 1m4fA3 HIS 3 HB3 0.06 0.02 0.03 -0.04 3.20 3.26 1m4fA3 HIS 3 HD2 0.03 -0.01 0.05 -0.04 6.97 7.00 1m4fA3 HIS 3 HE1 0.02 0.00 0.01 -0.04 7.75 7.73 1m4fA3 PHE 4 H 0.21 -0.00 -0.23 -0.55 8.34 7.76 1m4fA3 PHE 4 HA 0.04 0.22 0.73 -0.75 4.62 4.85 1m4fA3 PHE 4 HB2 0.05 0.00 -0.15 -0.04 3.15 3.01 1m4fA3 PHE 4 HB3 0.04 -0.06 0.12 -0.04 3.06 3.12 1m4fA3 PHE 4 HD2 0.02 -0.00 0.03 -0.04 7.28 7.29 1m4fA3 PHE 4 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 1m4fA3 PHE 4 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 1m4fA3 PRO 5 HA -0.13 0.09 0.42 -0.51 4.44 4.30 1m4fA3 PRO 5 HB2 -0.06 -0.26 0.33 -0.04 2.28 2.25 1m4fA3 PRO 5 HB3 -0.04 0.02 0.12 -0.04 2.02 2.07 1m4fA3 PRO 5 HG2 -0.01 -0.15 -0.05 -0.04 2.03 1.78 1m4fA3 PRO 5 HG3 -0.01 0.07 -0.19 -0.04 2.03 1.87 1m4fA3 PRO 5 HD2 0.08 0.13 -0.19 -0.04 3.68 3.66 1m4fA3 PRO 5 HD3 0.05 0.28 -0.57 -0.04 3.65 3.37 1m4fA3 ILE 6 H -0.08 0.22 0.18 -0.55 8.25 8.02 1m4fA3 ILE 6 HA -0.16 0.20 0.66 -0.75 4.18 4.13 1m4fA3 ILE 6 HB -0.05 -0.03 -0.00 -0.04 1.89 1.77 1m4fA3 ILE 6 HG12 -0.04 0.11 0.19 -0.04 1.49 1.71 1m4fA3 ILE 6 HG13 -0.02 -0.21 0.06 -0.04 1.21 0.99 1m4fA3 ILE 6 HG23 -0.07 0.02 -0.02 -0.04 0.93 0.82 1m4fA3 ILE 6 HD13 -0.02 0.02 0.03 -0.04 0.88 0.87 1m4fA3 CYS 7 H -0.03 0.20 0.02 -0.55 8.50 8.14 1m4fA3 CYS 7 HA 0.02 -0.06 -0.24 -0.75 4.58 3.55 1m4fA3 CYS 7 HB2 0.02 0.25 -0.23 -0.04 2.97 2.97 1m4fA3 CYS 7 HB3 0.04 -0.08 0.05 -0.04 2.97 2.95 1m4fA3 ILE 8 H 0.01 0.15 -0.26 -0.55 8.25 7.60 1m4fA3 ILE 8 HA 0.05 0.09 0.29 -0.75 4.18 3.87 1m4fA3 ILE 8 HB 0.03 0.03 -0.09 -0.04 1.89 1.82 1m4fA3 ILE 8 HG12 0.01 0.12 0.10 -0.04 1.49 1.67 1m4fA3 ILE 8 HG13 0.02 -0.10 0.02 -0.04 1.21 1.11 1m4fA3 ILE 8 HG23 -0.00 0.01 -0.04 -0.04 0.93 0.86 1m4fA3 ILE 8 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.84 1m4fA3 PHE 9 H 0.18 0.17 0.14 -0.55 8.34 8.28 1m4fA3 PHE 9 HA 0.00 0.04 0.35 -0.75 4.62 4.26 1m4fA3 PHE 9 HB2 0.01 0.08 0.13 -0.04 3.15 3.32 1m4fA3 PHE 9 HB3 0.00 -0.01 0.22 -0.04 3.06 3.24 1m4fA3 PHE 9 HD2 0.01 -0.01 -0.09 -0.04 7.28 7.15 1m4fA3 PHE 9 HE2 0.01 0.01 -0.12 -0.04 7.38 7.24 1m4fA3 PHE 9 HZ 0.01 0.03 -0.08 -0.04 7.32 7.24 1m4fA3 CYS 10 H 0.04 0.52 0.30 -0.55 8.50 8.80 1m4fA3 CYS 10 HA -0.11 0.03 0.43 -0.75 4.58 4.17 1m4fA3 CYS 10 HB2 -0.03 0.29 0.31 -0.04 2.97 3.50 1m4fA3 CYS 10 HB3 -0.06 -0.04 0.18 -0.04 2.97 3.01 1m4fA3 CYS 11 H -0.47 0.63 0.12 -0.55 8.50 8.23 1m4fA3 CYS 11 HA -0.37 0.18 0.95 -0.75 4.58 4.58 1m4fA3 CYS 11 HB2 -2.25 -0.08 -0.07 -0.04 2.97 0.53 1m4fA3 CYS 11 HB3 -0.65 0.01 0.16 -0.04 2.97 2.45 1m4fA3 GLY 12 H -0.13 0.71 0.09 -0.55 8.43 8.56 1m4fA3 GLY 12 HA2 -0.07 -0.15 0.39 -0.51 4.01 3.67 1m4fA3 GLY 12 HA3 -0.04 0.35 0.37 -0.51 4.01 4.18 1m4fA3 CYS 13 H -0.04 0.06 0.16 -0.55 8.50 8.13 1m4fA3 CYS 13 HA -0.03 0.14 0.37 -0.75 4.58 4.32 1m4fA3 CYS 13 HB2 -0.01 0.04 -0.04 -0.04 2.97 2.92 1m4fA3 CYS 13 HB3 -0.02 0.06 0.11 -0.04 2.97 3.09 1m4fA3 CYS 14 H 0.01 -0.06 -0.11 -0.55 8.50 7.80 1m4fA3 CYS 14 HA 0.00 0.33 0.91 -0.75 4.58 5.07 1m4fA3 CYS 14 HB2 0.03 -0.22 0.17 -0.04 2.97 2.91 1m4fA3 CYS 14 HB3 0.01 0.09 0.03 -0.04 2.97 3.06 1m4fA3 HIS 15 H 0.10 0.08 0.07 -0.55 8.41 8.12 1m4fA3 HIS 15 HA -0.01 0.12 0.38 -0.75 4.63 4.36 1m4fA3 HIS 15 HB2 -0.01 0.02 0.14 -0.04 3.26 3.37 1m4fA3 HIS 15 HB3 -0.02 -0.12 0.15 -0.04 3.20 3.17 1m4fA3 HIS 15 HD2 -0.01 0.00 0.02 -0.04 6.97 6.93 1m4fA3 HIS 15 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 1m4fA3 ARG 16 H 0.14 -0.00 -0.18 -0.55 8.46 7.87 1m4fA3 ARG 16 HA 0.11 0.23 0.61 -0.75 4.34 4.53 1m4fA3 ARG 16 HB2 0.02 0.08 0.15 -0.04 1.90 2.11 1m4fA3 ARG 16 HB3 0.08 0.02 0.04 -0.04 1.80 1.90 1m4fA3 ARG 16 HG2 0.01 -0.13 0.05 -0.04 1.67 1.56 1m4fA3 ARG 16 HG3 -0.02 -0.06 0.13 -0.04 1.67 1.68 1m4fA3 ARG 16 HD2 -0.06 0.02 0.02 -0.04 3.22 3.15 1m4fA3 ARG 16 HD3 -0.05 -0.01 0.01 -0.04 3.22 3.13 1m4fA3 SER 17 H 0.01 0.56 -0.74 -0.55 8.46 7.75 1m4fA3 SER 17 HA -0.01 0.28 -0.06 -0.75 4.49 3.95 1m4fA3 SER 17 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 1m4fA3 SER 17 HB3 -0.01 0.20 -0.01 -0.04 3.93 4.08 1m4fA3 LYS 18 H -0.03 0.77 0.59 -0.55 8.42 9.20 1m4fA3 LYS 18 HA -0.02 0.06 0.67 -0.75 4.32 4.28 1m4fA3 LYS 18 HB2 -0.01 -0.01 -0.04 -0.04 1.87 1.77 1m4fA3 LYS 18 HB3 -0.01 0.06 -0.12 -0.04 1.79 1.68 1m4fA3 LYS 18 HG2 -0.00 -0.04 -0.13 -0.04 1.46 1.25 1m4fA3 LYS 18 HG3 -0.00 -0.07 -0.39 -0.04 1.46 0.95 1m4fA3 LYS 18 HD2 -0.04 0.01 0.16 -0.04 1.69 1.78 1m4fA3 LYS 18 HD3 -0.03 0.04 -0.18 -0.04 1.68 1.47 1m4fA3 LYS 18 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.90 1m4fA3 LYS 18 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.89 1m4fA3 CYS 19 H -0.02 0.18 0.15 -0.55 8.50 8.26 1m4fA3 CYS 19 HA -0.19 0.41 1.17 -0.75 4.58 5.22 1m4fA3 CYS 19 HB2 0.03 -0.01 0.05 -0.04 2.97 3.00 1m4fA3 CYS 19 HB3 -0.19 -0.04 -0.07 -0.04 2.97 2.63 1m4fA3 GLY 20 H -0.09 0.31 -0.15 -0.55 8.43 7.95 1m4fA3 GLY 20 HA2 0.16 0.01 0.39 -0.51 4.01 4.06 1m4fA3 GLY 20 HA3 0.06 0.10 0.30 -0.51 4.01 3.96 1m4fA3 MET 21 H 0.14 0.14 0.10 -0.55 8.47 8.30 1m4fA3 MET 21 HA 0.16 0.14 0.32 -0.75 4.52 4.38 1m4fA3 MET 21 HB2 0.07 -0.02 0.13 -0.04 2.15 2.29 1m4fA3 MET 21 HB3 0.07 0.02 -0.05 -0.04 2.03 2.03 1m4fA3 MET 21 HG2 0.10 0.09 -0.04 -0.04 2.63 2.75 1m4fA3 MET 21 HG3 0.11 -0.07 0.05 -0.04 2.56 2.60 1m4fA3 MET 21 HE3 0.03 -0.01 0.03 -0.04 2.10 2.11 1m4fA3 CYS 22 H 0.06 0.62 0.04 -0.55 8.50 8.68 1m4fA3 CYS 22 HA 0.02 0.12 0.70 -0.75 4.58 4.67 1m4fA3 CYS 22 HB2 0.01 0.01 0.22 -0.04 2.97 3.17 1m4fA3 CYS 22 HB3 0.00 -0.03 0.16 -0.04 2.97 3.07 1m4fA3 CYS 23 H 0.03 0.36 -0.36 -0.55 8.50 7.98 1m4fA3 CYS 23 HA 0.00 -0.19 0.41 -0.75 4.58 4.05 1m4fA3 CYS 23 HB2 0.02 -0.04 0.11 -0.04 2.97 3.02 1m4fA3 CYS 23 HB3 0.02 0.14 -0.05 -0.04 2.97 3.03 1m4fA3 LYS 24 H 0.01 0.06 -0.01 -0.55 8.42 7.92 1m4fA3 LYS 24 HA -0.01 0.06 0.46 -0.75 4.32 4.08 1m4fA3 LYS 24 HB2 -0.01 0.10 0.03 -0.04 1.87 1.95 1m4fA3 LYS 24 HB3 -0.01 -0.00 0.12 -0.04 1.79 1.86 1m4fA3 LYS 24 HG2 0.00 -0.06 0.08 -0.04 1.46 1.45 1m4fA3 LYS 24 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.37 1m4fA3 LYS 24 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1m4fA3 LYS 24 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 1m4fA3 LYS 24 HE2 -0.00 0.05 0.03 -0.04 2.99 3.02 1m4fA3 LYS 24 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1m4fA3 THR 25 H -0.00 -0.06 -0.27 -0.55 8.28 7.39 1m4fA3 THR 25 HA -0.01 0.13 0.26 -0.75 4.39 4.02 1m4fA3 THR 25 HB -0.01 0.02 0.05 -0.04 4.32 4.34 1m4fA3 THR 25 HG23 -0.00 -0.00 -0.01 -0.04 1.22 1.16