============================================================================= 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 -6.809 11.284 9.276 -99.200 -91.000 PHE 3 1.000 -2.505 13.311 -0.039 -99.200 -91.000 PHE 12 1.000 -2.828 6.267 4.967 -99.200 -91.000 HIS 17 0.900 4.929 10.142 7.115 -99.200 -91.000 HIS 21 0.900 -2.192 2.707 2.468 -99.200 -91.000 HIS 25 0.900 -3.433 -2.101 -0.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA45 TYR 1 H -0.04 0.00 -0.08 -0.55 8.29 7.62 1rikA45 TYR 1 HA 0.10 -0.13 -0.32 -0.75 4.56 3.45 1rikA45 TYR 1 HB2 -0.00 0.02 0.01 -0.04 3.06 3.05 1rikA45 TYR 1 HB3 -0.00 0.03 -0.04 -0.04 2.98 2.92 1rikA45 TYR 1 HD2 -0.03 0.04 -0.19 -0.04 7.15 6.92 1rikA45 TYR 1 HE2 -0.05 -0.01 0.03 -0.04 6.85 6.78 1rikA45 LYS 2 H 0.00 0.22 0.12 -0.55 8.42 8.20 1rikA45 LYS 2 HA -0.03 0.18 0.73 -0.75 4.32 4.45 1rikA45 LYS 2 HB2 -0.26 -0.01 0.13 -0.04 1.87 1.69 1rikA45 LYS 2 HB3 -0.36 0.00 0.01 -0.04 1.79 1.41 1rikA45 LYS 2 HG2 -0.06 -0.03 -0.06 -0.04 1.46 1.26 1rikA45 LYS 2 HG3 -0.12 -0.01 0.02 -0.04 1.46 1.30 1rikA45 LYS 2 HD2 -0.11 0.00 0.08 -0.04 1.69 1.63 1rikA45 LYS 2 HD3 -0.04 0.06 0.05 -0.04 1.68 1.71 1rikA45 LYS 2 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.89 1rikA45 LYS 2 HE3 -0.07 -0.02 0.01 -0.04 2.99 2.88 1rikA45 PHE 3 H 0.18 0.16 0.06 -0.55 8.34 8.18 1rikA45 PHE 3 HA 0.08 0.16 0.66 -0.75 4.62 4.77 1rikA45 PHE 3 HB2 0.20 -0.07 0.05 -0.04 3.15 3.28 1rikA45 PHE 3 HB3 0.11 0.02 0.04 -0.04 3.06 3.18 1rikA45 PHE 3 HD2 0.07 0.14 -0.15 -0.04 7.28 7.29 1rikA45 PHE 3 HE2 0.01 0.06 -0.12 -0.04 7.38 7.30 1rikA45 PHE 3 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.23 1rikA45 ALA 4 H 0.29 0.18 0.17 -0.55 8.40 8.49 1rikA45 ALA 4 HA 0.24 0.45 0.83 -0.75 4.34 5.10 1rikA45 ALA 4 HB3 0.11 0.03 -0.08 -0.04 1.41 1.44 1rikA45 CYS 5 H 0.22 0.34 0.19 -0.55 8.50 8.70 1rikA45 CYS 5 HA 0.11 0.11 0.67 -0.75 4.58 4.72 1rikA45 CYS 5 HB2 0.52 -0.03 0.05 -0.04 2.97 3.47 1rikA45 CYS 5 HB3 0.26 0.19 0.18 -0.04 2.97 3.56 1rikA45 PRO 6 HA 0.02 0.13 0.40 -0.51 4.44 4.47 1rikA45 PRO 6 HB2 -0.04 0.04 0.01 -0.04 2.28 2.26 1rikA45 PRO 6 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1rikA45 PRO 6 HG2 -0.09 0.01 0.07 -0.04 2.03 1.98 1rikA45 PRO 6 HG3 -0.04 0.04 0.09 -0.04 2.03 2.08 1rikA45 PRO 6 HD2 -0.03 0.01 0.26 -0.04 3.68 3.88 1rikA45 PRO 6 HD3 0.00 0.22 0.26 -0.04 3.65 4.09 1rikA45 GLU 7 H -0.08 -0.05 -0.21 -0.55 8.60 7.72 1rikA45 GLU 7 HA -0.07 0.21 0.81 -0.75 4.29 4.48 1rikA45 GLU 7 HB2 -0.74 -0.09 0.10 -0.04 2.09 1.32 1rikA45 GLU 7 HB3 -0.39 0.03 -0.05 -0.04 1.99 1.54 1rikA45 GLU 7 HG2 -0.33 0.02 -0.02 -0.04 2.34 1.97 1rikA45 GLU 7 HG3 -0.14 0.06 -0.01 -0.04 2.34 2.21 1rikA45 CYS 8 H 0.12 -0.10 0.00 -0.55 8.50 7.98 1rikA45 CYS 8 HA 0.11 0.29 0.86 -0.75 4.58 5.09 1rikA45 CYS 8 HB2 0.15 0.07 0.09 -0.04 2.97 3.23 1rikA45 CYS 8 HB3 0.39 0.02 -0.05 -0.04 2.97 3.28 1rikA45 PRO 9 HA 0.07 0.21 0.55 -0.51 4.44 4.77 1rikA45 PRO 9 HB2 0.02 0.02 0.21 -0.04 2.28 2.49 1rikA45 PRO 9 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 1rikA45 PRO 9 HG2 0.02 0.01 0.01 -0.04 2.03 2.03 1rikA45 PRO 9 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1rikA45 PRO 9 HD2 0.06 0.06 0.08 -0.04 3.68 3.85 1rikA45 PRO 9 HD3 0.07 0.17 0.19 -0.04 3.65 4.04 1rikA45 LYS 10 H 0.16 0.11 -0.54 -0.55 8.42 7.59 1rikA45 LYS 10 HA -0.03 0.16 0.63 -0.75 4.32 4.32 1rikA45 LYS 10 HB2 0.31 -0.05 -0.04 -0.04 1.87 2.05 1rikA45 LYS 10 HB3 0.07 0.01 -0.01 -0.04 1.79 1.82 1rikA45 LYS 10 HG2 0.01 -0.04 -0.14 -0.04 1.46 1.25 1rikA45 LYS 10 HG3 -0.22 -0.01 -0.06 -0.04 1.46 1.14 1rikA45 LYS 10 HD2 -0.13 0.01 -0.04 -0.04 1.69 1.49 1rikA45 LYS 10 HD3 -0.23 -0.00 -0.01 -0.04 1.68 1.40 1rikA45 LYS 10 HE2 -0.07 0.02 -0.17 -0.04 2.99 2.72 1rikA45 LYS 10 HE3 -0.10 0.00 -0.04 -0.04 2.99 2.82 1rikA45 ARG 11 H -0.24 0.19 0.15 -0.55 8.46 8.00 1rikA45 ARG 11 HA 0.36 0.30 0.67 -0.75 4.34 4.92 1rikA45 ARG 11 HB2 0.16 -0.11 -0.07 -0.04 1.90 1.85 1rikA45 ARG 11 HB3 0.13 0.26 0.00 -0.04 1.80 2.15 1rikA45 ARG 11 HG2 -0.04 0.05 -0.06 -0.04 1.67 1.59 1rikA45 ARG 11 HG3 -0.04 -0.02 -0.23 -0.04 1.67 1.33 1rikA45 ARG 11 HD2 -0.33 -0.09 0.17 -0.04 3.22 2.94 1rikA45 ARG 11 HD3 -0.39 0.00 0.01 -0.04 3.22 2.80 1rikA45 PHE 12 H 0.61 0.26 0.06 -0.55 8.34 8.72 1rikA45 PHE 12 HA 0.36 0.21 0.88 -0.75 4.62 5.32 1rikA45 PHE 12 HB2 0.19 0.12 -0.01 -0.04 3.15 3.41 1rikA45 PHE 12 HB3 0.17 -0.14 0.08 -0.04 3.06 3.13 1rikA45 PHE 12 HD2 0.18 -0.05 -0.29 -0.04 7.28 7.08 1rikA45 PHE 12 HE2 0.03 -0.01 -0.17 -0.04 7.38 7.19 1rikA45 PHE 12 HZ -0.61 0.02 -0.07 -0.04 7.32 6.62 1rikA45 MET 13 H 0.15 0.15 0.18 -0.55 8.47 8.40 1rikA45 MET 13 HA 0.03 0.12 0.61 -0.75 4.52 4.52 1rikA45 MET 13 HB2 -0.03 -0.05 0.13 -0.04 2.15 2.16 1rikA45 MET 13 HB3 -0.07 0.04 0.08 -0.04 2.03 2.03 1rikA45 MET 13 HG2 -0.76 -0.00 0.03 -0.04 2.63 1.86 1rikA45 MET 13 HG3 -0.35 0.02 0.07 -0.04 2.56 2.25 1rikA45 MET 13 HE3 -0.46 0.01 0.00 -0.04 2.10 1.61 1rikA45 ARG 14 H 0.18 0.01 0.02 -0.55 8.46 8.12 1rikA45 ARG 14 HA 0.09 0.26 0.81 -0.75 4.34 4.76 1rikA45 ARG 14 HB2 -0.04 -0.02 0.08 -0.04 1.90 1.87 1rikA45 ARG 14 HB3 -0.19 -0.19 0.09 -0.04 1.80 1.47 1rikA45 ARG 14 HG2 -0.36 0.05 0.04 -0.04 1.67 1.35 1rikA45 ARG 14 HG3 -0.08 0.12 -0.06 -0.04 1.67 1.61 1rikA45 ARG 14 HD2 -0.04 0.05 -0.04 -0.04 3.22 3.15 1rikA45 ARG 14 HD3 0.01 -0.07 0.04 -0.04 3.22 3.16 1rikA45 SER 15 H -0.14 0.17 0.18 -0.55 8.46 8.11 1rikA45 SER 15 HA -1.05 0.22 0.65 -0.75 4.49 3.56 1rikA45 SER 15 HB2 -0.87 0.10 0.07 -0.04 3.95 3.21 1rikA45 SER 15 HB3 -0.28 0.03 0.14 -0.04 3.93 3.78 1rikA45 ASP 16 H -0.15 0.07 0.11 -0.55 8.40 7.89 1rikA45 ASP 16 HA -0.09 0.18 0.44 -0.75 4.63 4.40 1rikA45 ASP 16 HB2 0.04 0.09 -0.04 -0.04 2.71 2.77 1rikA45 ASP 16 HB3 -0.04 0.10 0.10 -0.04 2.70 2.81 1rikA45 HIS 17 H 0.02 0.02 -0.16 -0.55 8.41 7.74 1rikA45 HIS 17 HA -0.04 0.15 0.36 -0.75 4.63 4.35 1rikA45 HIS 17 HB2 0.03 -0.12 0.02 -0.04 3.26 3.15 1rikA45 HIS 17 HB3 0.07 0.09 -0.05 -0.04 3.20 3.27 1rikA45 HIS 17 HD2 -0.02 -0.05 -0.09 -0.04 6.97 6.76 1rikA45 HIS 17 HE1 0.02 0.05 0.00 -0.04 7.75 7.79 1rikA45 LEU 18 H -0.11 0.09 -0.61 -0.55 8.37 7.20 1rikA45 LEU 18 HA -1.15 0.03 0.30 -0.75 4.35 2.78 1rikA45 LEU 18 HB2 -0.17 0.14 0.07 -0.04 1.64 1.64 1rikA45 LEU 18 HB3 -0.36 0.13 0.07 -0.04 1.64 1.44 1rikA45 LEU 18 HG -1.14 -0.05 -0.15 -0.04 1.64 0.26 1rikA45 LEU 18 HD13 0.36 -0.02 -0.20 -0.04 0.93 1.04 1rikA45 LEU 18 HD23 -0.18 0.02 -0.32 -0.04 0.89 0.37 1rikA45 THR 19 H -0.23 0.42 -0.31 -0.55 8.28 7.61 1rikA45 THR 19 HA -0.27 0.02 0.36 -0.75 4.39 3.75 1rikA45 THR 19 HB -0.12 0.12 0.11 -0.04 4.32 4.39 1rikA45 THR 19 HG23 -0.11 -0.01 -0.04 -0.04 1.22 1.02 1rikA45 LEU 20 H -0.12 0.30 -0.45 -0.55 8.37 7.56 1rikA45 LEU 20 HA -0.07 0.03 0.35 -0.75 4.35 3.91 1rikA45 LEU 20 HB2 -0.05 -0.02 0.12 -0.04 1.64 1.64 1rikA45 LEU 20 HB3 -0.05 0.22 0.16 -0.04 1.64 1.93 1rikA45 LEU 20 HG -0.07 -0.04 0.00 -0.04 1.64 1.49 1rikA45 LEU 20 HD13 -0.01 -0.00 -0.19 -0.04 0.93 0.69 1rikA45 LEU 20 HD23 -0.04 -0.01 0.05 -0.04 0.89 0.86 1rikA45 HIS 21 H -0.10 0.36 -0.29 -0.55 8.41 7.83 1rikA45 HIS 21 HA -0.01 0.02 0.40 -0.75 4.63 4.28 1rikA45 HIS 21 HB2 0.15 -0.05 0.06 -0.04 3.26 3.38 1rikA45 HIS 21 HB3 -0.38 0.11 0.17 -0.04 3.20 3.05 1rikA45 HIS 21 HD2 -0.01 -0.07 -0.57 -0.04 6.97 6.27 1rikA45 HIS 21 HE1 0.19 -0.05 -0.09 -0.04 7.75 7.76 1rikA45 ILE 22 H -0.63 0.36 -0.19 -0.55 8.25 7.24 1rikA45 ILE 22 HA -0.08 -0.03 0.35 -0.75 4.18 3.67 1rikA45 ILE 22 HB -0.22 0.15 0.07 -0.04 1.89 1.86 1rikA45 ILE 22 HG12 -0.49 -0.10 0.04 -0.04 1.49 0.90 1rikA45 ILE 22 HG13 -1.38 0.08 0.08 -0.04 1.21 -0.05 1rikA45 ILE 22 HG23 -0.03 -0.04 0.12 -0.04 0.93 0.94 1rikA45 ILE 22 HD13 -0.25 -0.00 -0.08 -0.04 0.88 0.51 1rikA45 LEU 23 H -0.07 0.40 -0.89 -0.55 8.37 7.26 1rikA45 LEU 23 HA -0.02 0.03 0.46 -0.75 4.35 4.07 1rikA45 LEU 23 HB2 -0.03 0.44 0.20 -0.04 1.64 2.21 1rikA45 LEU 23 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 1rikA45 LEU 23 HG -0.03 -0.03 0.03 -0.04 1.64 1.56 1rikA45 LEU 23 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.89 1rikA45 LEU 23 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.84 1rikA45 LEU 24 H 0.00 0.44 -0.06 -0.55 8.37 8.21 1rikA45 LEU 24 HA -0.00 0.36 0.26 -0.75 4.35 4.21 1rikA45 LEU 24 HB2 -0.04 -0.07 -0.04 -0.04 1.64 1.44 1rikA45 LEU 24 HB3 -0.01 -0.04 0.11 -0.04 1.64 1.66 1rikA45 LEU 24 HG 0.04 0.27 0.24 -0.04 1.64 2.15 1rikA45 LEU 24 HD13 -0.09 -0.10 -0.08 -0.04 0.93 0.62 1rikA45 LEU 24 HD23 0.01 -0.04 0.04 -0.04 0.89 0.86 1rikA45 HIS 25 H 0.03 0.18 -0.58 -0.55 8.41 7.50 1rikA45 HIS 25 HA 0.03 0.00 0.27 -0.75 4.63 4.18 1rikA45 HIS 25 HB2 -0.02 0.35 0.13 -0.04 3.26 3.68 1rikA45 HIS 25 HB3 0.00 0.00 -0.06 -0.04 3.20 3.11 1rikA45 HIS 25 HD2 -0.04 -0.03 0.07 -0.04 6.97 6.92 1rikA45 HIS 25 HE1 0.09 0.03 -0.13 -0.04 7.75 7.70 1rikA45 GLU 26 H 0.08 0.24 -0.30 -0.55 8.60 8.08 1rikA45 GLU 26 HA 0.04 0.05 0.50 -0.75 4.29 4.13 1rikA45 GLU 26 HB2 0.02 0.12 0.14 -0.04 2.09 2.33 1rikA45 GLU 26 HB3 0.01 -0.03 -0.00 -0.04 1.99 1.94 1rikA45 GLU 26 HG2 0.03 -0.04 -0.02 -0.04 2.34 2.26 1rikA45 GLU 26 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1rikA45 ASN 27 H 0.02 0.31 -0.15 -0.55 8.53 8.16 1rikA45 ASN 27 HA 0.01 0.11 0.83 -0.75 4.76 4.95 1rikA45 ASN 27 HB2 0.01 -0.05 0.04 -0.04 2.88 2.83 1rikA45 ASN 27 HB3 0.00 0.02 0.02 -0.04 2.79 2.80 1rikA45 ASN 27 HD21 0.00 0.06 0.02 -0.04 7.03 7.07 1rikA45 ASN 27 HD22 0.00 -0.05 0.02 -0.04 7.74 7.67 1rikA45 LYS 28 H 0.01 0.11 0.04 -0.55 8.42 8.02 1rikA45 LYS 28 HA -0.01 0.01 0.53 -0.75 4.32 4.09 1rikA45 LYS 28 HB2 0.00 0.10 0.10 -0.04 1.87 2.03 1rikA45 LYS 28 HB3 -0.00 -0.04 -0.04 -0.04 1.79 1.67 1rikA45 LYS 28 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.42 1rikA45 LYS 28 HG3 -0.02 0.03 -0.01 -0.04 1.46 1.42 1rikA45 LYS 28 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 1rikA45 LYS 28 HD3 -0.01 -0.09 -0.07 -0.04 1.68 1.47 1rikA45 LYS 28 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 1rikA45 LYS 28 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1rikA45 LYS 29 H -0.01 0.08 0.09 -0.55 8.42 8.03 1rikA45 LYS 29 HA -0.00 0.15 0.23 -0.75 4.32 3.95 1rikA45 LYS 29 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 1rikA45 LYS 29 HB3 -0.00 0.02 0.09 -0.04 1.79 1.85 1rikA45 LYS 29 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.45 1rikA45 LYS 29 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 1rikA45 LYS 29 HD2 -0.00 0.01 0.06 -0.04 1.69 1.71 1rikA45 LYS 29 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.67 1rikA45 LYS 29 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1rikA45 LYS 29 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96