============================================================================= 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 4 1.000 -2.582 -3.781 -4.391 -99.200 -91.000 HIS 10 0.900 -3.623 12.290 0.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m4eA10 ILE 1 HA 0.01 -0.09 0.19 -0.75 4.18 3.53 1m4eA10 ILE 1 HB 0.01 0.02 -0.06 -0.04 1.89 1.81 1m4eA10 ILE 1 HG12 0.01 0.00 -0.03 -0.04 1.49 1.43 1m4eA10 ILE 1 HG13 0.01 -0.01 0.02 -0.04 1.21 1.19 1m4eA10 ILE 1 HG23 -0.00 0.00 0.02 -0.04 0.93 0.91 1m4eA10 ILE 1 HD13 0.02 0.02 -0.25 -0.04 0.88 0.63 1m4eA10 CYS 2 H 0.02 0.08 0.04 -0.55 8.50 8.09 1m4eA10 CYS 2 HA 0.03 0.10 0.27 -0.75 4.58 4.23 1m4eA10 CYS 2 HB2 0.05 -0.02 -0.01 -0.04 2.97 2.96 1m4eA10 CYS 2 HB3 0.06 -0.08 -0.43 -0.04 2.97 2.47 1m4eA10 ILE 3 H 0.04 0.46 0.09 -0.55 8.25 8.30 1m4eA10 ILE 3 HA 0.07 0.11 0.51 -0.75 4.18 4.13 1m4eA10 ILE 3 HB 0.04 0.02 0.01 -0.04 1.89 1.92 1m4eA10 ILE 3 HG12 0.03 0.30 0.27 -0.04 1.49 2.05 1m4eA10 ILE 3 HG13 0.03 -0.14 0.25 -0.04 1.21 1.31 1m4eA10 ILE 3 HG23 0.03 0.03 0.04 -0.04 0.93 0.98 1m4eA10 ILE 3 HD13 0.01 -0.01 0.05 -0.04 0.88 0.90 1m4eA10 PHE 4 H 0.20 0.35 0.20 -0.55 8.34 8.53 1m4eA10 PHE 4 HA 0.00 -0.13 0.14 -0.75 4.62 3.89 1m4eA10 PHE 4 HB2 0.00 0.08 0.12 -0.04 3.15 3.31 1m4eA10 PHE 4 HB3 0.00 0.03 0.11 -0.04 3.06 3.16 1m4eA10 PHE 4 HD2 0.00 -0.03 -0.09 -0.04 7.28 7.13 1m4eA10 PHE 4 HE2 0.00 0.01 -0.11 -0.04 7.38 7.24 1m4eA10 PHE 4 HZ 0.00 0.05 -0.12 -0.04 7.32 7.21 1m4eA10 CYS 5 H -0.11 0.49 0.09 -0.55 8.50 8.42 1m4eA10 CYS 5 HA -0.08 0.12 0.67 -0.75 4.58 4.53 1m4eA10 CYS 5 HB2 -0.09 0.22 0.34 -0.04 2.97 3.40 1m4eA10 CYS 5 HB3 -0.07 -0.20 0.12 -0.04 2.97 2.78 1m4eA10 CYS 6 H -0.15 0.34 0.01 -0.55 8.50 8.16 1m4eA10 CYS 6 HA -0.26 0.08 0.63 -0.75 4.58 4.27 1m4eA10 CYS 6 HB2 -0.08 0.04 0.12 -0.04 2.97 3.01 1m4eA10 CYS 6 HB3 -0.08 0.06 0.15 -0.04 2.97 3.06 1m4eA10 GLY 7 H -0.11 0.35 -0.29 -0.55 8.43 7.83 1m4eA10 GLY 7 HA2 -0.04 0.45 0.20 -0.51 4.01 4.11 1m4eA10 GLY 7 HA3 -0.05 0.10 0.49 -0.51 4.01 4.04 1m4eA10 CYS 8 H -0.04 0.08 -0.11 -0.55 8.50 7.87 1m4eA10 CYS 8 HA -0.02 0.12 0.30 -0.75 4.58 4.23 1m4eA10 CYS 8 HB2 -0.01 0.05 -0.03 -0.04 2.97 2.94 1m4eA10 CYS 8 HB3 -0.03 -0.02 0.05 -0.04 2.97 2.94 1m4eA10 CYS 9 H 0.00 -0.08 -0.12 -0.55 8.50 7.76 1m4eA10 CYS 9 HA 0.01 0.30 0.89 -0.75 4.58 5.02 1m4eA10 CYS 9 HB2 0.04 -0.17 0.11 -0.04 2.97 2.92 1m4eA10 CYS 9 HB3 0.02 0.07 0.01 -0.04 2.97 3.03 1m4eA10 HIS 10 H 0.09 -0.06 0.09 -0.55 8.41 7.98 1m4eA10 HIS 10 HA -0.02 0.30 0.91 -0.75 4.63 5.07 1m4eA10 HIS 10 HB2 -0.01 0.05 -0.07 -0.04 3.26 3.19 1m4eA10 HIS 10 HB3 -0.01 -0.08 0.10 -0.04 3.20 3.17 1m4eA10 HIS 10 HD2 -0.01 0.02 -0.01 -0.04 6.97 6.92 1m4eA10 HIS 10 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 1m4eA10 ARG 11 H 0.12 -0.02 0.12 -0.55 8.46 8.14 1m4eA10 ARG 11 HA 0.14 0.01 0.45 -0.75 4.34 4.19 1m4eA10 ARG 11 HB2 0.03 -0.01 0.14 -0.04 1.90 2.03 1m4eA10 ARG 11 HB3 0.01 -0.03 0.17 -0.04 1.80 1.91 1m4eA10 ARG 11 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.66 1m4eA10 ARG 11 HG3 -0.01 0.15 -0.20 -0.04 1.67 1.56 1m4eA10 ARG 11 HD2 0.02 -0.00 0.03 -0.04 3.22 3.23 1m4eA10 ARG 11 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1m4eA10 SER 12 H 0.02 0.11 0.26 -0.55 8.46 8.31 1m4eA10 SER 12 HA -0.03 0.12 0.39 -0.75 4.49 4.21 1m4eA10 SER 12 HB2 -0.03 0.01 0.01 -0.04 3.95 3.90 1m4eA10 SER 12 HB3 -0.04 0.08 0.11 -0.04 3.93 4.05 1m4eA10 LYS 13 H -0.01 -0.03 -0.03 -0.55 8.42 7.79 1m4eA10 LYS 13 HA -0.03 0.01 0.40 -0.75 4.32 3.95 1m4eA10 LYS 13 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 1m4eA10 LYS 13 HB3 -0.01 0.10 0.01 -0.04 1.79 1.84 1m4eA10 LYS 13 HG2 -0.00 0.03 0.03 -0.04 1.46 1.48 1m4eA10 LYS 13 HG3 -0.00 -0.09 0.08 -0.04 1.46 1.41 1m4eA10 LYS 13 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 1m4eA10 LYS 13 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1m4eA10 LYS 13 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1m4eA10 LYS 13 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1m4eA10 CYS 14 H -0.08 0.05 0.17 -0.55 8.50 8.09 1m4eA10 CYS 14 HA -0.34 0.21 0.45 -0.75 4.58 4.14 1m4eA10 CYS 14 HB2 -0.11 -0.03 0.06 -0.04 2.97 2.86 1m4eA10 CYS 14 HB3 -1.25 -0.05 -0.14 -0.04 2.97 1.49 1m4eA10 GLY 15 H -0.52 0.32 -0.01 -0.55 8.43 7.67 1m4eA10 GLY 15 HA2 0.04 0.01 0.53 -0.51 4.01 4.08 1m4eA10 GLY 15 HA3 -0.06 0.10 0.29 -0.51 4.01 3.83 1m4eA10 MET 16 H 0.31 0.16 0.06 -0.55 8.47 8.45 1m4eA10 MET 16 HA 0.26 -0.06 0.12 -0.75 4.52 4.09 1m4eA10 MET 16 HB2 0.13 -0.01 -0.17 -0.04 2.15 2.05 1m4eA10 MET 16 HB3 0.27 0.04 0.04 -0.04 2.03 2.33 1m4eA10 MET 16 HG2 0.14 -0.01 0.10 -0.04 2.63 2.82 1m4eA10 MET 16 HG3 0.08 -0.01 -0.02 -0.04 2.56 2.56 1m4eA10 MET 16 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 1m4eA10 CYS 17 H 0.08 0.30 -0.40 -0.55 8.50 7.93 1m4eA10 CYS 17 HA 0.02 0.19 0.86 -0.75 4.58 4.90 1m4eA10 CYS 17 HB2 0.02 0.09 0.29 -0.04 2.97 3.33 1m4eA10 CYS 17 HB3 0.01 -0.00 0.10 -0.04 2.97 3.04 1m4eA10 CYS 18 H 0.03 0.26 -0.10 -0.55 8.50 8.14 1m4eA10 CYS 18 HA 0.03 -0.04 0.41 -0.75 4.58 4.22 1m4eA10 CYS 18 HB2 0.02 0.04 0.03 -0.04 2.97 3.02 1m4eA10 CYS 18 HB3 0.02 0.06 0.02 -0.04 2.97 3.03 1m4eA10 LYS 19 H 0.01 0.09 0.11 -0.55 8.42 8.08 1m4eA10 LYS 19 HA 0.01 0.01 0.35 -0.75 4.32 3.94 1m4eA10 LYS 19 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 1m4eA10 LYS 19 HB3 0.01 0.05 0.13 -0.04 1.79 1.94 1m4eA10 LYS 19 HG2 0.01 0.02 -0.14 -0.04 1.46 1.30 1m4eA10 LYS 19 HG3 0.01 0.03 -0.02 -0.04 1.46 1.44 1m4eA10 LYS 19 HD2 0.01 0.07 0.03 -0.04 1.69 1.76 1m4eA10 LYS 19 HD3 0.01 -0.16 0.03 -0.04 1.68 1.51 1m4eA10 LYS 19 HE2 0.01 0.04 -0.01 -0.04 2.99 2.98 1m4eA10 LYS 19 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1m4eA10 THR 20 H 0.01 0.07 0.09 -0.55 8.28 7.90 1m4eA10 THR 20 HA 0.01 0.15 0.24 -0.75 4.39 4.03 1m4eA10 THR 20 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 1m4eA10 THR 20 HG23 0.00 0.00 0.04 -0.04 1.22 1.23