============================================================================= 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 -17.657 -0.120 -1.665 -99.200 -91.000 PHE 4 1.000 -13.869 4.349 3.299 -99.200 -91.000 PHE 9 1.000 3.523 6.581 -1.041 -99.200 -91.000 HIS 15 0.900 12.623 -4.005 5.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4fA4 ASP 1 HA 0.02 -0.21 0.23 -0.75 4.63 3.92 1m4fA4 ASP 1 HB2 0.02 -0.12 -0.03 -0.04 2.71 2.54 1m4fA4 ASP 1 HB3 0.03 0.04 0.02 -0.04 2.70 2.75 1m4fA4 THR 2 H 0.03 0.12 0.10 -0.55 8.28 7.98 1m4fA4 THR 2 HA 0.06 0.11 0.41 -0.75 4.39 4.21 1m4fA4 THR 2 HB 0.07 -0.20 0.23 -0.04 4.32 4.38 1m4fA4 THR 2 HG23 0.02 0.04 0.12 -0.04 1.22 1.36 1m4fA4 HIS 3 H 0.15 0.00 0.12 -0.55 8.41 8.14 1m4fA4 HIS 3 HA 0.06 0.27 0.89 -0.75 4.63 5.10 1m4fA4 HIS 3 HB2 0.04 0.02 0.02 -0.04 3.26 3.30 1m4fA4 HIS 3 HB3 0.08 -0.06 0.11 -0.04 3.20 3.29 1m4fA4 HIS 3 HD2 0.05 -0.01 -0.07 -0.04 6.97 6.89 1m4fA4 HIS 3 HE1 0.00 -0.01 0.01 -0.04 7.75 7.70 1m4fA4 PHE 4 H 0.19 -0.03 0.03 -0.55 8.34 7.97 1m4fA4 PHE 4 HA -0.09 0.20 0.65 -0.75 4.62 4.62 1m4fA4 PHE 4 HB2 -0.14 0.04 -0.14 -0.04 3.15 2.87 1m4fA4 PHE 4 HB3 0.02 -0.06 0.14 -0.04 3.06 3.12 1m4fA4 PHE 4 HD2 -0.03 -0.00 0.06 -0.04 7.28 7.26 1m4fA4 PHE 4 HE2 -0.02 -0.03 0.00 -0.04 7.38 7.29 1m4fA4 PHE 4 HZ -0.01 -0.04 0.00 -0.04 7.32 7.23 1m4fA4 PRO 5 HA -0.13 0.12 0.47 -0.51 4.44 4.39 1m4fA4 PRO 5 HB2 -0.06 -0.47 0.27 -0.04 2.28 1.98 1m4fA4 PRO 5 HB3 -0.03 0.06 0.13 -0.04 2.02 2.14 1m4fA4 PRO 5 HG2 -0.05 -0.03 -0.09 -0.04 2.03 1.83 1m4fA4 PRO 5 HG3 -0.01 0.19 0.02 -0.04 2.03 2.19 1m4fA4 PRO 5 HD2 0.00 0.20 -0.21 -0.04 3.68 3.63 1m4fA4 PRO 5 HD3 0.03 -0.05 -0.30 -0.04 3.65 3.29 1m4fA4 ILE 6 H -0.09 -0.04 0.17 -0.55 8.25 7.74 1m4fA4 ILE 6 HA -0.17 0.28 0.84 -0.75 4.18 4.37 1m4fA4 ILE 6 HB -0.06 -0.00 -0.05 -0.04 1.89 1.73 1m4fA4 ILE 6 HG12 -0.06 0.01 0.09 -0.04 1.49 1.48 1m4fA4 ILE 6 HG13 -0.04 -0.18 0.02 -0.04 1.21 0.96 1m4fA4 ILE 6 HG23 -0.12 0.03 -0.11 -0.04 0.93 0.68 1m4fA4 ILE 6 HD13 -0.04 0.02 -0.01 -0.04 0.88 0.81 1m4fA4 CYS 7 H -0.04 -0.04 0.13 -0.55 8.50 8.00 1m4fA4 CYS 7 HA -0.00 0.18 -0.28 -0.75 4.58 3.72 1m4fA4 CYS 7 HB2 -0.01 0.02 -0.23 -0.04 2.97 2.70 1m4fA4 CYS 7 HB3 -0.01 0.25 0.10 -0.04 2.97 3.27 1m4fA4 ILE 8 H -0.00 0.08 -0.05 -0.55 8.25 7.74 1m4fA4 ILE 8 HA 0.04 0.09 0.29 -0.75 4.18 3.84 1m4fA4 ILE 8 HB 0.01 0.05 -0.08 -0.04 1.89 1.84 1m4fA4 ILE 8 HG12 -0.00 -0.01 0.13 -0.04 1.49 1.57 1m4fA4 ILE 8 HG13 0.00 -0.07 0.01 -0.04 1.21 1.11 1m4fA4 ILE 8 HG23 -0.01 0.01 -0.01 -0.04 0.93 0.89 1m4fA4 ILE 8 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.83 1m4fA4 PHE 9 H 0.17 0.17 0.15 -0.55 8.34 8.27 1m4fA4 PHE 9 HA -0.01 0.03 0.48 -0.75 4.62 4.36 1m4fA4 PHE 9 HB2 -0.01 0.08 0.15 -0.04 3.15 3.32 1m4fA4 PHE 9 HB3 -0.01 -0.01 0.24 -0.04 3.06 3.24 1m4fA4 PHE 9 HD2 -0.01 -0.00 -0.07 -0.04 7.28 7.16 1m4fA4 PHE 9 HE2 -0.00 0.00 -0.09 -0.04 7.38 7.25 1m4fA4 PHE 9 HZ -0.00 0.03 -0.08 -0.04 7.32 7.24 1m4fA4 CYS 10 H -0.01 0.41 0.35 -0.55 8.50 8.70 1m4fA4 CYS 10 HA -0.13 0.05 0.45 -0.75 4.58 4.19 1m4fA4 CYS 10 HB2 -0.06 0.21 0.27 -0.04 2.97 3.35 1m4fA4 CYS 10 HB3 -0.08 -0.02 0.16 -0.04 2.97 2.99 1m4fA4 CYS 11 H -0.49 0.61 -0.01 -0.55 8.50 8.06 1m4fA4 CYS 11 HA -0.36 0.15 1.05 -0.75 4.58 4.67 1m4fA4 CYS 11 HB2 -1.88 -0.08 -0.07 -0.04 2.97 0.89 1m4fA4 CYS 11 HB3 -0.64 0.02 0.17 -0.04 2.97 2.47 1m4fA4 GLY 12 H -0.14 0.76 0.08 -0.55 8.43 8.58 1m4fA4 GLY 12 HA2 -0.07 -0.15 0.49 -0.51 4.01 3.77 1m4fA4 GLY 12 HA3 -0.05 0.14 0.45 -0.51 4.01 4.03 1m4fA4 CYS 13 H -0.03 0.05 0.23 -0.55 8.50 8.20 1m4fA4 CYS 13 HA -0.02 0.12 0.36 -0.75 4.58 4.29 1m4fA4 CYS 13 HB2 -0.01 0.07 0.08 -0.04 2.97 3.08 1m4fA4 CYS 13 HB3 -0.00 -0.10 0.22 -0.04 2.97 3.04 1m4fA4 CYS 14 H 0.02 -0.03 0.06 -0.55 8.50 8.00 1m4fA4 CYS 14 HA 0.01 0.25 0.72 -0.75 4.58 4.81 1m4fA4 CYS 14 HB2 0.02 0.02 -0.02 -0.04 2.97 2.95 1m4fA4 CYS 14 HB3 0.00 0.06 0.03 -0.04 2.97 3.02 1m4fA4 HIS 15 H 0.10 -0.07 -0.00 -0.55 8.41 7.89 1m4fA4 HIS 15 HA -0.01 0.11 0.37 -0.75 4.63 4.33 1m4fA4 HIS 15 HB2 -0.02 0.01 0.13 -0.04 3.26 3.35 1m4fA4 HIS 15 HB3 -0.02 -0.17 0.19 -0.04 3.20 3.15 1m4fA4 HIS 15 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.93 1m4fA4 HIS 15 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.64 1m4fA4 ARG 16 H 0.20 0.02 -0.04 -0.55 8.46 8.09 1m4fA4 ARG 16 HA 0.11 0.17 0.69 -0.75 4.34 4.56 1m4fA4 ARG 16 HB2 0.04 0.06 -0.02 -0.04 1.90 1.94 1m4fA4 ARG 16 HB3 0.15 0.00 0.03 -0.04 1.80 1.93 1m4fA4 ARG 16 HG2 -0.03 -0.02 0.21 -0.04 1.67 1.80 1m4fA4 ARG 16 HG3 -0.05 0.06 0.04 -0.04 1.67 1.68 1m4fA4 ARG 16 HD2 -0.09 -0.09 0.12 -0.04 3.22 3.12 1m4fA4 ARG 16 HD3 -0.08 -0.10 0.10 -0.04 3.22 3.10 1m4fA4 SER 17 H 0.02 0.19 0.00 -0.55 8.46 8.12 1m4fA4 SER 17 HA -0.00 0.33 0.34 -0.75 4.49 4.40 1m4fA4 SER 17 HB2 -0.00 -0.07 0.18 -0.04 3.95 4.02 1m4fA4 SER 17 HB3 -0.00 -0.02 0.15 -0.04 3.93 4.01 1m4fA4 LYS 18 H -0.03 0.79 0.01 -0.55 8.42 8.64 1m4fA4 LYS 18 HA -0.02 0.09 0.72 -0.75 4.32 4.35 1m4fA4 LYS 18 HB2 -0.03 0.01 -0.06 -0.04 1.87 1.75 1m4fA4 LYS 18 HB3 -0.01 0.05 -0.23 -0.04 1.79 1.56 1m4fA4 LYS 18 HG2 -0.02 -0.10 -0.23 -0.04 1.46 1.07 1m4fA4 LYS 18 HG3 -0.05 0.02 0.00 -0.04 1.46 1.40 1m4fA4 LYS 18 HD2 -0.02 0.02 -0.08 -0.04 1.69 1.57 1m4fA4 LYS 18 HD3 -0.01 0.01 -0.11 -0.04 1.68 1.53 1m4fA4 LYS 18 HE2 -0.01 -0.06 -0.04 -0.04 2.99 2.84 1m4fA4 LYS 18 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.88 1m4fA4 CYS 19 H -0.04 0.20 0.13 -0.55 8.50 8.24 1m4fA4 CYS 19 HA -0.20 0.34 1.22 -0.75 4.58 5.19 1m4fA4 CYS 19 HB2 -0.04 0.00 0.05 -0.04 2.97 2.95 1m4fA4 CYS 19 HB3 -0.12 -0.04 -0.07 -0.04 2.97 2.70 1m4fA4 GLY 20 H -0.19 0.29 -0.19 -0.55 8.43 7.79 1m4fA4 GLY 20 HA2 0.10 0.01 0.36 -0.51 4.01 3.98 1m4fA4 GLY 20 HA3 0.02 0.12 0.32 -0.51 4.01 3.96 1m4fA4 MET 21 H 0.13 0.17 0.11 -0.55 8.47 8.33 1m4fA4 MET 21 HA 0.20 0.06 0.46 -0.75 4.52 4.49 1m4fA4 MET 21 HB2 0.06 -0.00 0.17 -0.04 2.15 2.34 1m4fA4 MET 21 HB3 0.06 0.06 -0.00 -0.04 2.03 2.11 1m4fA4 MET 21 HG2 0.11 0.04 0.00 -0.04 2.63 2.74 1m4fA4 MET 21 HG3 0.14 -0.05 0.07 -0.04 2.56 2.68 1m4fA4 MET 21 HE3 -0.01 0.02 -0.01 -0.04 2.10 2.06 1m4fA4 CYS 22 H 0.07 0.59 0.12 -0.55 8.50 8.72 1m4fA4 CYS 22 HA 0.02 0.15 0.65 -0.75 4.58 4.64 1m4fA4 CYS 22 HB2 0.01 0.19 0.24 -0.04 2.97 3.37 1m4fA4 CYS 22 HB3 -0.00 -0.12 0.23 -0.04 2.97 3.03 1m4fA4 CYS 23 H 0.02 0.46 -0.51 -0.55 8.50 7.92 1m4fA4 CYS 23 HA -0.00 -0.05 0.36 -0.75 4.58 4.14 1m4fA4 CYS 23 HB2 0.02 0.04 0.05 -0.04 2.97 3.04 1m4fA4 CYS 23 HB3 0.01 0.07 -0.09 -0.04 2.97 2.92 1m4fA4 LYS 24 H 0.01 0.13 -0.14 -0.55 8.42 7.86 1m4fA4 LYS 24 HA 0.01 -0.02 0.45 -0.75 4.32 4.01 1m4fA4 LYS 24 HB2 0.01 0.09 0.02 -0.04 1.87 1.95 1m4fA4 LYS 24 HB3 0.01 0.09 0.10 -0.04 1.79 1.96 1m4fA4 LYS 24 HG2 0.01 -0.10 0.03 -0.04 1.46 1.35 1m4fA4 LYS 24 HG3 0.00 0.02 -0.09 -0.04 1.46 1.35 1m4fA4 LYS 24 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1m4fA4 LYS 24 HD3 0.01 0.05 -0.03 -0.04 1.68 1.66 1m4fA4 LYS 24 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1m4fA4 LYS 24 HE3 0.01 0.08 0.02 -0.04 2.99 3.06 1m4fA4 THR 25 H 0.00 0.05 -0.33 -0.55 8.28 7.45 1m4fA4 THR 25 HA -0.00 0.12 0.26 -0.75 4.39 4.01 1m4fA4 THR 25 HB -0.01 0.01 0.08 -0.04 4.32 4.36 1m4fA4 THR 25 HG23 -0.00 -0.01 0.00 -0.04 1.22 1.17