============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 2 1.000 40.075 9.676 27.767 -99.200 -91.000 HIS 5 0.900 34.738 7.296 38.903 -99.200 -91.000 TYR 11 0.840 40.724 7.718 43.551 -99.200 -91.000 TYR 15 0.840 46.080 13.862 33.315 -99.200 -91.000 TYR 17 0.840 40.298 15.802 31.908 -99.200 -91.000 HIS 27 0.900 32.303 15.734 45.501 -99.200 -91.000 PHE 29 1.000 33.747 14.978 34.272 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zmqB1 ALA 1 HA -0.01 -0.06 0.18 -0.75 4.34 3.69 1zmqB1 ALA 1 HB3 -0.04 -0.02 0.01 -0.04 1.41 1.32 1zmqB1 PHE 2 H 0.15 0.23 0.15 -0.55 8.34 8.32 1zmqB1 PHE 2 HA 0.02 0.16 0.78 -0.75 4.62 4.82 1zmqB1 PHE 2 HB2 -0.02 -0.03 -0.03 -0.04 3.15 3.04 1zmqB1 PHE 2 HB3 -0.00 -0.08 -0.06 -0.04 3.06 2.88 1zmqB1 PHE 2 HD2 0.04 -0.09 -0.12 -0.04 7.28 7.07 1zmqB1 PHE 2 HE2 0.06 -0.01 -0.06 -0.04 7.38 7.33 1zmqB1 PHE 2 HZ 0.04 -0.02 -0.05 -0.04 7.32 7.25 1zmqB1 THR 3 H 0.11 0.07 0.19 -0.55 8.28 8.10 1zmqB1 THR 3 HA -0.01 0.20 0.93 -0.75 4.39 4.75 1zmqB1 THR 3 HB 0.07 -0.07 0.12 -0.04 4.32 4.40 1zmqB1 THR 3 HG23 -0.03 0.02 -0.04 -0.04 1.22 1.14 1zmqB1 CYS 4 H -0.21 0.25 0.18 -0.55 8.50 8.18 1zmqB1 CYS 4 HA -0.18 0.38 1.11 -0.75 4.58 5.13 1zmqB1 CYS 4 HB2 -0.39 -0.01 -0.06 -0.04 2.97 2.46 1zmqB1 CYS 4 HB3 -1.16 0.01 -0.17 -0.04 2.97 1.62 1zmqB1 HIS 5 H -0.20 0.69 0.39 -0.55 8.41 8.74 1zmqB1 HIS 5 HA -0.08 0.12 0.79 -0.75 4.63 4.71 1zmqB1 HIS 5 HB2 -0.18 -0.03 -0.01 -0.04 3.26 3.01 1zmqB1 HIS 5 HB3 -0.08 0.03 -0.06 -0.04 3.20 3.05 1zmqB1 HIS 5 HD2 -0.03 -0.00 -0.01 -0.04 6.97 6.89 1zmqB1 HIS 5 HE1 -0.03 -0.02 -0.16 -0.04 7.75 7.49 1zmqB1 CYS 6 H 0.09 0.18 0.11 -0.55 8.50 8.33 1zmqB1 CYS 6 HA 0.14 0.35 0.83 -0.75 4.58 5.15 1zmqB1 CYS 6 HB2 0.14 -0.01 0.16 -0.04 2.97 3.22 1zmqB1 CYS 6 HB3 0.20 0.02 -0.04 -0.04 2.97 3.11 1zmqB1 ARG 7 H 0.02 0.58 0.23 -0.55 8.46 8.73 1zmqB1 ARG 7 HA -0.13 0.20 0.91 -0.75 4.34 4.56 1zmqB1 ARG 7 HB2 -0.15 -0.04 -0.26 -0.04 1.90 1.41 1zmqB1 ARG 7 HB3 -0.18 0.01 0.00 -0.04 1.80 1.59 1zmqB1 ARG 7 HG2 -0.15 0.03 -0.24 -0.04 1.67 1.26 1zmqB1 ARG 7 HG3 -0.13 0.05 -0.26 -0.04 1.67 1.29 1zmqB1 ARG 7 HD2 -0.45 -0.06 -0.01 -0.04 3.22 2.66 1zmqB1 ARG 7 HD3 -0.53 0.05 -0.01 -0.04 3.22 2.69 1zmqB1 ARG 8 H -0.50 0.17 0.17 -0.55 8.46 7.75 1zmqB1 ARG 8 HA -0.57 0.14 0.55 -0.75 4.34 3.71 1zmqB1 ARG 8 HB2 -0.31 0.00 0.15 -0.04 1.90 1.70 1zmqB1 ARG 8 HB3 -0.17 -0.03 0.15 -0.04 1.80 1.70 1zmqB1 ARG 8 HG2 -0.06 0.02 -0.10 -0.04 1.67 1.49 1zmqB1 ARG 8 HG3 -0.03 0.05 0.11 -0.04 1.67 1.76 1zmqB1 ARG 8 HD2 0.01 -0.01 0.03 -0.04 3.22 3.20 1zmqB1 ARG 8 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 1zmqB1 SER 9 H -0.14 0.11 -0.18 -0.55 8.46 7.70 1zmqB1 SER 9 HA -0.04 0.15 0.66 -0.75 4.49 4.51 1zmqB1 SER 9 HB2 -0.03 0.03 -0.21 -0.04 3.95 3.70 1zmqB1 SER 9 HB3 -0.00 -0.05 -0.04 -0.04 3.93 3.79 1zmqB1 CYS 10 H -0.03 0.14 0.04 -0.55 8.50 8.10 1zmqB1 CYS 10 HA -0.14 0.01 0.42 -0.75 4.58 4.12 1zmqB1 CYS 10 HB2 -0.01 0.03 -0.06 -0.04 2.97 2.89 1zmqB1 CYS 10 HB3 -0.04 0.11 -0.13 -0.04 2.97 2.87 1zmqB1 TYR 11 H -0.19 0.07 0.11 -0.55 8.29 7.73 1zmqB1 TYR 11 HA -0.05 0.12 0.53 -0.75 4.56 4.41 1zmqB1 TYR 11 HB2 -0.06 -0.02 0.02 -0.04 3.06 2.96 1zmqB1 TYR 11 HB3 -0.05 -0.06 0.08 -0.04 2.98 2.91 1zmqB1 TYR 11 HD2 -0.06 0.03 -0.07 -0.04 7.15 7.01 1zmqB1 TYR 11 HE2 -0.09 0.02 -0.02 -0.04 6.85 6.72 1zmqB1 SER 12 H 0.05 0.14 0.15 -0.55 8.46 8.25 1zmqB1 SER 12 HA -0.00 0.15 0.42 -0.75 4.49 4.31 1zmqB1 SER 12 HB2 -0.02 0.05 0.09 -0.04 3.95 4.03 1zmqB1 SER 12 HB3 -0.01 0.01 0.13 -0.04 3.93 4.02 1zmqB1 THR 13 H 0.04 -0.05 -0.35 -0.55 8.28 7.37 1zmqB1 THR 13 HA -0.07 0.16 0.55 -0.75 4.39 4.28 1zmqB1 THR 13 HB -0.02 0.04 0.09 -0.04 4.32 4.39 1zmqB1 THR 13 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 1zmqB1 GLU 14 H -0.03 0.41 -0.44 -0.55 8.60 7.99 1zmqB1 GLU 14 HA -0.10 0.26 0.84 -0.75 4.29 4.53 1zmqB1 GLU 14 HB2 -0.05 0.00 -0.04 -0.04 2.09 1.96 1zmqB1 GLU 14 HB3 -0.03 0.02 -0.08 -0.04 1.99 1.87 1zmqB1 GLU 14 HG2 -0.01 0.04 -0.35 -0.04 2.34 1.99 1zmqB1 GLU 14 HG3 0.04 -0.13 -0.27 -0.04 2.34 1.94 1zmqB1 TYR 15 H -0.01 0.58 0.34 -0.55 8.29 8.65 1zmqB1 TYR 15 HA -0.11 0.20 0.93 -0.75 4.56 4.83 1zmqB1 TYR 15 HB2 -0.41 -0.05 0.07 -0.04 3.06 2.63 1zmqB1 TYR 15 HB3 -0.51 0.10 0.05 -0.04 2.98 2.58 1zmqB1 TYR 15 HD2 0.02 -0.01 0.05 -0.04 7.15 7.18 1zmqB1 TYR 15 HE2 0.05 -0.01 -0.01 -0.04 6.85 6.84 1zmqB1 SER 16 H -0.02 0.19 0.13 -0.55 8.46 8.20 1zmqB1 SER 16 HA 0.03 0.20 0.85 -0.75 4.49 4.81 1zmqB1 SER 16 HB2 0.00 -0.02 0.08 -0.04 3.95 3.97 1zmqB1 SER 16 HB3 -0.03 0.02 0.11 -0.04 3.93 4.00 1zmqB1 TYR 17 H 0.27 0.49 0.33 -0.55 8.29 8.83 1zmqB1 TYR 17 HA 0.05 0.22 0.96 -0.75 4.56 5.03 1zmqB1 TYR 17 HB2 0.32 0.02 0.01 -0.04 3.06 3.37 1zmqB1 TYR 17 HB3 0.08 -0.02 0.08 -0.04 2.98 3.08 1zmqB1 TYR 17 HD2 0.05 0.05 -0.05 -0.04 7.15 7.15 1zmqB1 TYR 17 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.75 1zmqB1 GLY 18 H 0.20 0.18 0.28 -0.55 8.43 8.53 1zmqB1 GLY 18 HA2 0.07 0.08 0.30 -0.51 4.01 3.95 1zmqB1 GLY 18 HA3 0.07 0.12 0.56 -0.51 4.01 4.25 1zmqB1 THR 19 H 0.04 0.23 0.20 -0.55 8.28 8.20 1zmqB1 THR 19 HA 0.12 0.16 1.27 -0.75 4.39 5.19 1zmqB1 THR 19 HB 0.07 0.18 0.07 -0.04 4.32 4.60 1zmqB1 THR 19 HG23 0.05 -0.01 -0.17 -0.04 1.22 1.05 1zmqB1 CYS 20 H 0.13 0.63 0.00 -0.55 8.50 8.72 1zmqB1 CYS 20 HA 0.04 0.16 0.75 -0.75 4.58 4.78 1zmqB1 CYS 20 HB2 0.12 -0.05 -0.02 -0.04 2.97 2.97 1zmqB1 CYS 20 HB3 0.07 0.04 -0.05 -0.04 2.97 2.99 1zmqB1 THR 21 H 0.01 0.22 0.08 -0.55 8.28 8.05 1zmqB1 THR 21 HA 0.00 0.35 0.82 -0.75 4.39 4.81 1zmqB1 THR 21 HB 0.00 -0.05 0.08 -0.04 4.32 4.31 1zmqB1 THR 21 HG23 0.00 0.01 -0.18 -0.04 1.22 1.00 1zmqB1 VAL 22 H -0.03 0.65 0.21 -0.55 8.24 8.51 1zmqB1 VAL 22 HA -0.02 0.13 0.82 -0.75 4.13 4.30 1zmqB1 VAL 22 HB -0.06 -0.03 0.13 -0.04 2.12 2.12 1zmqB1 VAL 22 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.84 1zmqB1 VAL 22 HG23 -0.06 0.01 -0.22 -0.04 0.95 0.64 1zmqB1 MET 23 H -0.01 0.14 0.06 -0.55 8.47 8.12 1zmqB1 MET 23 HA -0.00 0.05 0.33 -0.75 4.52 4.14 1zmqB1 MET 23 HB2 -0.01 0.08 0.04 -0.04 2.15 2.22 1zmqB1 MET 23 HB3 -0.00 0.00 0.21 -0.04 2.03 2.20 1zmqB1 MET 23 HG2 -0.01 -0.05 -0.05 -0.04 2.63 2.49 1zmqB1 MET 23 HG3 -0.01 0.03 -0.00 -0.04 2.56 2.54 1zmqB1 MET 23 HE3 -0.01 0.00 0.05 -0.04 2.10 2.10 1zmqB1 GLY 24 H -0.00 0.08 0.20 -0.55 8.43 8.16 1zmqB1 GLY 24 HA2 0.01 0.11 0.48 -0.51 4.01 4.10 1zmqB1 GLY 24 HA3 0.01 -0.02 0.37 -0.51 4.01 3.86 1zmqB1 ILE 25 H -0.01 0.72 -0.24 -0.55 8.25 8.17 1zmqB1 ILE 25 HA 0.03 0.16 0.96 -0.75 4.18 4.57 1zmqB1 ILE 25 HB -0.06 -0.02 0.12 -0.04 1.89 1.89 1zmqB1 ILE 25 HG12 0.01 0.03 -0.05 -0.04 1.49 1.44 1zmqB1 ILE 25 HG13 -0.00 -0.12 -0.21 -0.04 1.21 0.84 1zmqB1 ILE 25 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.74 1zmqB1 ILE 25 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.78 1zmqB1 ASN 26 H 0.08 0.23 0.12 -0.55 8.53 8.41 1zmqB1 ASN 26 HA 0.06 0.15 0.90 -0.75 4.76 5.12 1zmqB1 ASN 26 HB2 0.06 -0.01 0.16 -0.04 2.88 3.05 1zmqB1 ASN 26 HB3 0.06 0.03 -0.02 -0.04 2.79 2.82 1zmqB1 ASN 26 HD21 0.02 0.01 -0.10 -0.04 7.03 6.92 1zmqB1 ASN 26 HD22 0.03 -0.00 -0.02 -0.04 7.74 7.71 1zmqB1 HIS 27 H 0.14 0.77 0.25 -0.55 8.41 9.03 1zmqB1 HIS 27 HA 0.03 0.25 0.83 -0.75 4.63 4.98 1zmqB1 HIS 27 HB2 0.05 0.04 -0.04 -0.04 3.26 3.28 1zmqB1 HIS 27 HB3 0.04 -0.01 -0.24 -0.04 3.20 2.95 1zmqB1 HIS 27 HD2 0.02 0.11 -0.50 -0.04 6.97 6.56 1zmqB1 HIS 27 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.71 1zmqB1 ARG 28 H 0.05 0.76 0.25 -0.55 8.46 8.96 1zmqB1 ARG 28 HA 0.12 0.23 1.11 -0.75 4.34 5.05 1zmqB1 ARG 28 HB2 0.02 -0.08 0.01 -0.04 1.90 1.81 1zmqB1 ARG 28 HB3 0.06 -0.01 0.06 -0.04 1.80 1.87 1zmqB1 ARG 28 HG2 0.05 0.06 -0.09 -0.04 1.67 1.64 1zmqB1 ARG 28 HG3 0.03 0.09 -0.12 -0.04 1.67 1.63 1zmqB1 ARG 28 HD2 0.02 0.04 -0.02 -0.04 3.22 3.22 1zmqB1 ARG 28 HD3 0.01 -0.10 0.00 -0.04 3.22 3.08 1zmqB1 PHE 29 H 0.25 0.69 0.10 -0.55 8.34 8.83 1zmqB1 PHE 29 HA 0.07 0.16 0.68 -0.75 4.62 4.77 1zmqB1 PHE 29 HB2 0.06 0.05 -0.28 -0.04 3.15 2.93 1zmqB1 PHE 29 HB3 0.10 -0.14 0.01 -0.04 3.06 2.98 1zmqB1 PHE 29 HD2 0.07 -0.04 -0.18 -0.04 7.28 7.09 1zmqB1 PHE 29 HE2 -0.07 0.01 -0.15 -0.04 7.38 7.13 1zmqB1 PHE 29 HZ -0.05 0.02 -0.12 -0.04 7.32 7.13 1zmqB1 CYS 30 H -0.16 0.77 0.33 -0.55 8.50 8.89 1zmqB1 CYS 30 HA 0.03 0.35 0.92 -0.75 4.58 5.13 1zmqB1 CYS 30 HB2 -0.11 -0.02 0.14 -0.04 2.97 2.94 1zmqB1 CYS 30 HB3 -0.09 -0.01 -0.06 -0.04 2.97 2.77 1zmqB1 CYS 31 H 0.16 0.75 0.40 -0.55 8.50 9.27 1zmqB1 CYS 31 HA 0.03 0.30 1.20 -0.75 4.58 5.35 1zmqB1 CYS 31 HB2 0.40 0.04 -0.04 -0.04 2.97 3.33 1zmqB1 CYS 31 HB3 0.16 -0.07 -0.08 -0.04 2.97 2.94 1zmqB1 LEU 32 H 0.13 0.46 0.25 -0.55 8.37 8.67 1zmqB1 LEU 32 HA 0.10 0.24 0.61 -0.75 4.35 4.54 1zmqB1 LEU 32 HB2 0.07 -0.04 -0.05 -0.04 1.64 1.58 1zmqB1 LEU 32 HB3 0.07 -0.00 0.12 -0.04 1.64 1.79 1zmqB1 LEU 32 HG 0.04 -0.00 0.03 -0.04 1.64 1.66 1zmqB1 LEU 32 HD13 0.01 0.01 0.10 -0.04 0.93 1.01 1zmqB1 LEU 32 HD23 0.06 -0.03 -0.11 -0.04 0.89 0.78