============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 1 0.840 -7.823 12.127 7.125 -99.200 -91.000 PHE 3 1.000 -2.142 13.524 0.739 -99.200 -91.000 PHE 12 1.000 -2.687 6.191 5.192 -99.200 -91.000 HIS 17 0.900 4.121 9.908 7.542 -99.200 -91.000 HIS 21 0.900 -2.220 2.642 2.507 -99.200 -91.000 HIS 25 0.900 -3.403 -2.179 -0.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA32 TYR 1 H 0.22 0.00 0.02 -0.55 8.29 7.98 1rikA32 TYR 1 HA 0.08 -0.11 0.20 -0.75 4.56 3.98 1rikA32 TYR 1 HB2 0.04 0.01 0.05 -0.04 3.06 3.13 1rikA32 TYR 1 HB3 0.11 0.06 -0.04 -0.04 2.98 3.07 1rikA32 TYR 1 HD2 0.10 0.04 -0.20 -0.04 7.15 7.05 1rikA32 TYR 1 HE2 0.03 -0.08 -0.14 -0.04 6.85 6.62 1rikA32 LYS 2 H -0.10 0.13 0.11 -0.55 8.42 8.00 1rikA32 LYS 2 HA -0.08 0.17 0.59 -0.75 4.32 4.24 1rikA32 LYS 2 HB2 -0.60 -0.03 0.09 -0.04 1.87 1.29 1rikA32 LYS 2 HB3 -0.36 0.01 0.05 -0.04 1.79 1.45 1rikA32 LYS 2 HG2 -0.11 0.05 -0.02 -0.04 1.46 1.34 1rikA32 LYS 2 HG3 -0.15 -0.02 0.01 -0.04 1.46 1.26 1rikA32 LYS 2 HD2 -0.18 -0.02 0.01 -0.04 1.69 1.46 1rikA32 LYS 2 HD3 -0.15 0.01 0.01 -0.04 1.68 1.52 1rikA32 LYS 2 HE2 -0.06 0.02 -0.01 -0.04 2.99 2.90 1rikA32 LYS 2 HE3 -0.07 -0.00 -0.01 -0.04 2.99 2.87 1rikA32 PHE 3 H 0.05 0.05 -0.05 -0.55 8.34 7.84 1rikA32 PHE 3 HA 0.08 0.13 0.70 -0.75 4.62 4.77 1rikA32 PHE 3 HB2 0.23 -0.03 0.14 -0.04 3.15 3.44 1rikA32 PHE 3 HB3 0.10 -0.00 0.01 -0.04 3.06 3.12 1rikA32 PHE 3 HD2 0.08 0.20 -0.01 -0.04 7.28 7.50 1rikA32 PHE 3 HE2 0.01 0.11 -0.06 -0.04 7.38 7.40 1rikA32 PHE 3 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.23 1rikA32 ALA 4 H 0.18 0.23 0.19 -0.55 8.40 8.45 1rikA32 ALA 4 HA 0.23 0.34 0.88 -0.75 4.34 5.04 1rikA32 ALA 4 HB3 0.10 0.03 -0.09 -0.04 1.41 1.41 1rikA32 CYS 5 H 0.21 0.31 0.19 -0.55 8.50 8.67 1rikA32 CYS 5 HA 0.09 0.10 0.62 -0.75 4.58 4.64 1rikA32 CYS 5 HB2 0.48 -0.04 0.09 -0.04 2.97 3.47 1rikA32 CYS 5 HB3 0.24 0.21 0.18 -0.04 2.97 3.55 1rikA32 PRO 6 HA 0.01 0.13 0.42 -0.51 4.44 4.49 1rikA32 PRO 6 HB2 -0.03 0.04 0.02 -0.04 2.28 2.27 1rikA32 PRO 6 HB3 -0.01 0.03 0.11 -0.04 2.02 2.12 1rikA32 PRO 6 HG2 -0.08 0.02 0.07 -0.04 2.03 2.00 1rikA32 PRO 6 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 1rikA32 PRO 6 HD2 -0.03 0.00 0.27 -0.04 3.68 3.88 1rikA32 PRO 6 HD3 0.00 0.23 0.28 -0.04 3.65 4.12 1rikA32 GLU 7 H -0.07 -0.04 -0.17 -0.55 8.60 7.76 1rikA32 GLU 7 HA -0.07 0.20 0.79 -0.75 4.29 4.46 1rikA32 GLU 7 HB2 -0.32 -0.00 0.03 -0.04 2.09 1.76 1rikA32 GLU 7 HB3 -0.69 -0.08 0.07 -0.04 1.99 1.24 1rikA32 GLU 7 HG2 -0.30 0.02 -0.02 -0.04 2.34 2.00 1rikA32 GLU 7 HG3 -0.07 0.00 -0.14 -0.04 2.34 2.09 1rikA32 CYS 8 H 0.09 -0.09 0.00 -0.55 8.50 7.95 1rikA32 CYS 8 HA 0.10 0.28 0.86 -0.75 4.58 5.07 1rikA32 CYS 8 HB2 0.14 0.06 0.08 -0.04 2.97 3.22 1rikA32 CYS 8 HB3 0.36 0.01 -0.06 -0.04 2.97 3.25 1rikA32 PRO 9 HA 0.06 0.22 0.56 -0.51 4.44 4.77 1rikA32 PRO 9 HB2 0.01 0.01 0.21 -0.04 2.28 2.47 1rikA32 PRO 9 HB3 0.02 0.06 0.06 -0.04 2.02 2.13 1rikA32 PRO 9 HG2 0.01 0.01 0.03 -0.04 2.03 2.03 1rikA32 PRO 9 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1rikA32 PRO 9 HD2 0.06 0.06 0.07 -0.04 3.68 3.83 1rikA32 PRO 9 HD3 0.06 0.17 0.19 -0.04 3.65 4.03 1rikA32 LYS 10 H 0.16 0.15 -0.43 -0.55 8.42 7.75 1rikA32 LYS 10 HA -0.05 0.18 0.72 -0.75 4.32 4.41 1rikA32 LYS 10 HB2 0.36 -0.04 -0.03 -0.04 1.87 2.11 1rikA32 LYS 10 HB3 0.07 0.00 0.00 -0.04 1.79 1.82 1rikA32 LYS 10 HG2 0.02 -0.06 -0.17 -0.04 1.46 1.20 1rikA32 LYS 10 HG3 -0.25 0.00 -0.07 -0.04 1.46 1.10 1rikA32 LYS 10 HD2 -0.16 0.04 -0.02 -0.04 1.69 1.51 1rikA32 LYS 10 HD3 -0.10 0.02 -0.07 -0.04 1.68 1.49 1rikA32 LYS 10 HE2 -0.25 -0.00 -0.05 -0.04 2.99 2.64 1rikA32 LYS 10 HE3 -0.25 -0.02 -0.03 -0.04 2.99 2.65 1rikA32 ARG 11 H -0.26 0.19 0.15 -0.55 8.46 7.99 1rikA32 ARG 11 HA 0.33 0.36 0.83 -0.75 4.34 5.10 1rikA32 ARG 11 HB2 -0.67 -0.07 -0.04 -0.04 1.90 1.08 1rikA32 ARG 11 HB3 0.01 0.16 0.04 -0.04 1.80 1.96 1rikA32 ARG 11 HG2 -0.27 0.02 -0.06 -0.04 1.67 1.32 1rikA32 ARG 11 HG3 -0.14 0.03 -0.33 -0.04 1.67 1.20 1rikA32 ARG 11 HD2 -0.29 0.05 0.07 -0.04 3.22 3.01 1rikA32 ARG 11 HD3 -0.46 -0.08 0.22 -0.04 3.22 2.86 1rikA32 PHE 12 H 0.70 0.36 0.16 -0.55 8.34 9.00 1rikA32 PHE 12 HA 0.29 0.20 0.94 -0.75 4.62 5.30 1rikA32 PHE 12 HB2 0.11 0.11 0.04 -0.04 3.15 3.37 1rikA32 PHE 12 HB3 0.13 -0.16 0.08 -0.04 3.06 3.07 1rikA32 PHE 12 HD2 0.13 -0.04 -0.27 -0.04 7.28 7.06 1rikA32 PHE 12 HE2 0.01 0.00 -0.18 -0.04 7.38 7.17 1rikA32 PHE 12 HZ -0.55 0.03 -0.07 -0.04 7.32 6.68 1rikA32 MET 13 H 0.32 0.14 0.18 -0.55 8.47 8.56 1rikA32 MET 13 HA 0.10 0.14 0.59 -0.75 4.52 4.59 1rikA32 MET 13 HB2 0.10 -0.04 0.14 -0.04 2.15 2.30 1rikA32 MET 13 HB3 0.03 0.03 0.07 -0.04 2.03 2.12 1rikA32 MET 13 HG2 -0.05 0.04 0.04 -0.04 2.63 2.62 1rikA32 MET 13 HG3 -0.23 0.03 -0.01 -0.04 2.56 2.30 1rikA32 MET 13 HE3 0.08 0.02 0.01 -0.04 2.10 2.17 1rikA32 ARG 14 H 0.11 -0.02 -0.01 -0.55 8.46 7.99 1rikA32 ARG 14 HA -0.19 0.27 0.81 -0.75 4.34 4.47 1rikA32 ARG 14 HB2 -0.18 -0.03 0.08 -0.04 1.90 1.74 1rikA32 ARG 14 HB3 -0.41 -0.18 0.11 -0.04 1.80 1.28 1rikA32 ARG 14 HG2 -0.59 0.05 0.03 -0.04 1.67 1.12 1rikA32 ARG 14 HG3 -0.18 0.11 -0.00 -0.04 1.67 1.56 1rikA32 ARG 14 HD2 -0.00 0.05 -0.15 -0.04 3.22 3.08 1rikA32 ARG 14 HD3 0.09 -0.10 0.04 -0.04 3.22 3.21 1rikA32 SER 15 H -0.41 0.16 0.18 -0.55 8.46 7.84 1rikA32 SER 15 HA -1.27 0.23 0.67 -0.75 4.49 3.36 1rikA32 SER 15 HB2 -0.12 0.10 0.06 -0.04 3.95 3.95 1rikA32 SER 15 HB3 -0.24 0.04 0.12 -0.04 3.93 3.81 1rikA32 ASP 16 H -0.22 0.08 0.11 -0.55 8.40 7.82 1rikA32 ASP 16 HA -0.09 0.18 0.45 -0.75 4.63 4.42 1rikA32 ASP 16 HB2 -0.09 0.00 0.13 -0.04 2.71 2.72 1rikA32 ASP 16 HB3 -0.03 0.03 -0.01 -0.04 2.70 2.64 1rikA32 HIS 17 H -0.12 -0.02 -0.26 -0.55 8.41 7.48 1rikA32 HIS 17 HA -0.05 0.16 0.36 -0.75 4.63 4.35 1rikA32 HIS 17 HB2 -0.01 -0.13 0.01 -0.04 3.26 3.09 1rikA32 HIS 17 HB3 0.10 0.10 -0.07 -0.04 3.20 3.28 1rikA32 HIS 17 HD2 -0.02 -0.00 -0.11 -0.04 6.97 6.79 1rikA32 HIS 17 HE1 0.02 0.05 0.00 -0.04 7.75 7.78 1rikA32 LEU 18 H -0.19 0.17 -0.41 -0.55 8.37 7.39 1rikA32 LEU 18 HA -1.73 0.05 0.28 -0.75 4.35 2.20 1rikA32 LEU 18 HB2 -0.25 0.05 0.05 -0.04 1.64 1.44 1rikA32 LEU 18 HB3 -0.29 0.11 0.02 -0.04 1.64 1.44 1rikA32 LEU 18 HG -0.78 -0.05 -0.16 -0.04 1.64 0.61 1rikA32 LEU 18 HD13 0.46 0.00 -0.29 -0.04 0.93 1.07 1rikA32 LEU 18 HD23 -0.08 0.02 -0.36 -0.04 0.89 0.42 1rikA32 THR 19 H -0.22 0.36 -0.36 -0.55 8.28 7.51 1rikA32 THR 19 HA -0.22 0.04 0.37 -0.75 4.39 3.83 1rikA32 THR 19 HB -0.10 0.06 0.09 -0.04 4.32 4.34 1rikA32 THR 19 HG23 -0.07 -0.00 -0.04 -0.04 1.22 1.06 1rikA32 LEU 20 H -0.11 0.35 -0.42 -0.55 8.37 7.64 1rikA32 LEU 20 HA -0.05 0.03 0.38 -0.75 4.35 3.96 1rikA32 LEU 20 HB2 -0.01 0.09 0.16 -0.04 1.64 1.84 1rikA32 LEU 20 HB3 -0.02 0.09 0.09 -0.04 1.64 1.75 1rikA32 LEU 20 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 1rikA32 LEU 20 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1rikA32 LEU 20 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 1rikA32 HIS 21 H -0.12 0.36 -0.38 -0.55 8.41 7.73 1rikA32 HIS 21 HA -0.02 0.03 0.43 -0.75 4.63 4.31 1rikA32 HIS 21 HB2 0.13 -0.05 0.05 -0.04 3.26 3.35 1rikA32 HIS 21 HB3 -0.45 0.09 0.18 -0.04 3.20 2.97 1rikA32 HIS 21 HD2 -0.04 -0.08 -0.58 -0.04 6.97 6.23 1rikA32 HIS 21 HE1 0.19 -0.06 -0.07 -0.04 7.75 7.78 1rikA32 ILE 22 H -0.57 0.40 -0.16 -0.55 8.25 7.38 1rikA32 ILE 22 HA -0.07 -0.02 0.37 -0.75 4.18 3.71 1rikA32 ILE 22 HB -0.19 0.13 0.07 -0.04 1.89 1.87 1rikA32 ILE 22 HG12 -0.49 -0.10 0.03 -0.04 1.49 0.89 1rikA32 ILE 22 HG13 -1.29 0.11 0.10 -0.04 1.21 0.09 1rikA32 ILE 22 HG23 -0.01 -0.03 0.12 -0.04 0.93 0.97 1rikA32 ILE 22 HD13 -0.22 -0.01 -0.11 -0.04 0.88 0.51 1rikA32 LEU 23 H -0.05 0.31 -1.01 -0.55 8.37 7.07 1rikA32 LEU 23 HA -0.01 0.06 0.48 -0.75 4.35 4.12 1rikA32 LEU 23 HB2 -0.02 0.39 0.16 -0.04 1.64 2.13 1rikA32 LEU 23 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1rikA32 LEU 23 HG -0.02 -0.04 0.04 -0.04 1.64 1.59 1rikA32 LEU 23 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.80 1rikA32 LEU 23 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.85 1rikA32 LEU 24 H 0.01 0.44 -0.06 -0.55 8.37 8.21 1rikA32 LEU 24 HA 0.00 0.10 0.40 -0.75 4.35 4.09 1rikA32 LEU 24 HB2 -0.04 -0.03 -0.06 -0.04 1.64 1.47 1rikA32 LEU 24 HB3 -0.01 -0.01 0.06 -0.04 1.64 1.65 1rikA32 LEU 24 HG 0.03 0.23 0.24 -0.04 1.64 2.10 1rikA32 LEU 24 HD13 -0.10 -0.10 -0.06 -0.04 0.93 0.63 1rikA32 LEU 24 HD23 0.00 -0.03 0.02 -0.04 0.89 0.84 1rikA32 HIS 25 H 0.04 0.15 -0.50 -0.55 8.41 7.56 1rikA32 HIS 25 HA 0.04 0.01 0.25 -0.75 4.63 4.17 1rikA32 HIS 25 HB2 -0.01 0.30 0.10 -0.04 3.26 3.60 1rikA32 HIS 25 HB3 0.01 0.01 -0.06 -0.04 3.20 3.11 1rikA32 HIS 25 HD2 -0.04 -0.03 0.06 -0.04 6.97 6.92 1rikA32 HIS 25 HE1 0.08 0.03 -0.10 -0.04 7.75 7.71 1rikA32 GLU 26 H 0.07 0.22 -0.50 -0.55 8.60 7.85 1rikA32 GLU 26 HA 0.04 -0.00 0.37 -0.75 4.29 3.95 1rikA32 GLU 26 HB2 0.02 0.01 0.12 -0.04 2.09 2.21 1rikA32 GLU 26 HB3 0.02 0.01 0.16 -0.04 1.99 2.14 1rikA32 GLU 26 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1rikA32 GLU 26 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 1rikA32 ASN 27 H 0.02 0.23 -0.04 -0.55 8.53 8.20 1rikA32 ASN 27 HA 0.02 0.05 0.40 -0.75 4.76 4.48 1rikA32 ASN 27 HB2 0.02 0.19 -0.33 -0.04 2.88 2.71 1rikA32 ASN 27 HB3 0.01 -0.05 -0.11 -0.04 2.79 2.60 1rikA32 ASN 27 HD21 0.02 0.29 0.20 -0.04 7.03 7.49 1rikA32 ASN 27 HD22 0.01 -0.06 0.08 -0.04 7.74 7.73 1rikA32 LYS 28 H 0.01 0.13 0.13 -0.55 8.42 8.14 1rikA32 LYS 28 HA 0.00 0.19 0.69 -0.75 4.32 4.45 1rikA32 LYS 28 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 1rikA32 LYS 28 HB3 -0.00 0.04 0.07 -0.04 1.79 1.86 1rikA32 LYS 28 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 1rikA32 LYS 28 HG3 0.00 -0.16 0.10 -0.04 1.46 1.36 1rikA32 LYS 28 HD2 0.00 -0.02 -0.10 -0.04 1.69 1.53 1rikA32 LYS 28 HD3 0.00 0.05 -0.34 -0.04 1.68 1.34 1rikA32 LYS 28 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1rikA32 LYS 28 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1rikA32 LYS 29 H 0.01 0.01 -0.05 -0.55 8.42 7.82 1rikA32 LYS 29 HA 0.00 0.12 0.24 -0.75 4.32 3.93 1rikA32 LYS 29 HB2 0.00 -0.03 0.08 -0.04 1.87 1.88 1rikA32 LYS 29 HB3 0.00 0.04 0.03 -0.04 1.79 1.83 1rikA32 LYS 29 HG2 0.00 0.03 0.04 -0.04 1.46 1.48 1rikA32 LYS 29 HG3 0.00 -0.01 0.01 -0.04 1.46 1.43 1rikA32 LYS 29 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 1rikA32 LYS 29 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1rikA32 LYS 29 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1rikA32 LYS 29 HE3 0.00 0.00 0.01 -0.04 2.99 2.96