============================================================================= 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 -11.784 14.223 5.527 -99.200 -91.000 PHE 3 1.000 -2.369 12.191 -2.032 -99.200 -91.000 PHE 12 1.000 -2.817 6.370 5.153 -99.200 -91.000 HIS 17 0.900 4.955 10.128 7.355 -99.200 -91.000 HIS 21 0.900 -2.227 2.874 2.560 -99.200 -91.000 HIS 25 0.900 -3.437 -2.240 -0.494 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA46 TYR 1 H -0.65 0.00 -0.08 -0.55 8.29 7.01 1rikA46 TYR 1 HA 0.07 -0.11 0.01 -0.75 4.56 3.76 1rikA46 TYR 1 HB2 0.02 0.07 0.09 -0.04 3.06 3.20 1rikA46 TYR 1 HB3 0.01 -0.03 0.01 -0.04 2.98 2.93 1rikA46 TYR 1 HD2 0.00 0.01 0.00 -0.04 7.15 7.13 1rikA46 TYR 1 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 1rikA46 LYS 2 H 0.06 0.15 0.04 -0.55 8.42 8.11 1rikA46 LYS 2 HA -0.02 0.12 0.58 -0.75 4.32 4.24 1rikA46 LYS 2 HB2 0.03 -0.01 0.18 -0.04 1.87 2.02 1rikA46 LYS 2 HB3 -0.03 0.01 -0.02 -0.04 1.79 1.70 1rikA46 LYS 2 HG2 -0.08 0.04 0.05 -0.04 1.46 1.43 1rikA46 LYS 2 HG3 -0.07 -0.03 0.03 -0.04 1.46 1.34 1rikA46 LYS 2 HD2 -0.13 0.00 -0.02 -0.04 1.69 1.51 1rikA46 LYS 2 HD3 -0.07 0.00 0.01 -0.04 1.68 1.58 1rikA46 LYS 2 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1rikA46 LYS 2 HE3 0.03 0.02 0.02 -0.04 2.99 3.03 1rikA46 PHE 3 H 0.29 0.12 0.11 -0.55 8.34 8.30 1rikA46 PHE 3 HA 0.07 0.20 0.72 -0.75 4.62 4.86 1rikA46 PHE 3 HB2 0.11 0.05 0.11 -0.04 3.15 3.38 1rikA46 PHE 3 HB3 0.10 0.01 0.00 -0.04 3.06 3.13 1rikA46 PHE 3 HD2 0.03 0.02 -0.02 -0.04 7.28 7.27 1rikA46 PHE 3 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 1rikA46 PHE 3 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 1rikA46 ALA 4 H 0.36 0.20 0.16 -0.55 8.40 8.57 1rikA46 ALA 4 HA 0.26 0.36 0.71 -0.75 4.34 4.91 1rikA46 ALA 4 HB3 0.12 0.04 -0.09 -0.04 1.41 1.44 1rikA46 CYS 5 H 0.23 0.29 0.19 -0.55 8.50 8.66 1rikA46 CYS 5 HA 0.10 0.12 0.67 -0.75 4.58 4.72 1rikA46 CYS 5 HB2 0.51 -0.04 0.09 -0.04 2.97 3.49 1rikA46 CYS 5 HB3 0.21 0.15 0.21 -0.04 2.97 3.50 1rikA46 PRO 6 HA 0.01 0.13 0.40 -0.51 4.44 4.47 1rikA46 PRO 6 HB2 -0.03 0.05 0.03 -0.04 2.28 2.29 1rikA46 PRO 6 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1rikA46 PRO 6 HG2 -0.08 0.03 0.05 -0.04 2.03 1.99 1rikA46 PRO 6 HG3 -0.03 0.04 0.09 -0.04 2.03 2.09 1rikA46 PRO 6 HD2 -0.04 0.00 0.27 -0.04 3.68 3.87 1rikA46 PRO 6 HD3 0.02 0.21 0.27 -0.04 3.65 4.11 1rikA46 GLU 7 H -0.12 -0.08 -0.25 -0.55 8.60 7.60 1rikA46 GLU 7 HA -0.08 0.23 0.86 -0.75 4.29 4.54 1rikA46 GLU 7 HB2 -0.69 -0.10 0.10 -0.04 2.09 1.36 1rikA46 GLU 7 HB3 -0.43 0.02 -0.05 -0.04 1.99 1.49 1rikA46 GLU 7 HG2 -0.15 0.07 0.01 -0.04 2.34 2.23 1rikA46 GLU 7 HG3 -0.10 0.06 0.03 -0.04 2.34 2.29 1rikA46 CYS 8 H -0.02 -0.10 0.03 -0.55 8.50 7.85 1rikA46 CYS 8 HA 0.07 0.29 0.88 -0.75 4.58 5.07 1rikA46 CYS 8 HB2 0.13 0.06 0.10 -0.04 2.97 3.22 1rikA46 CYS 8 HB3 0.28 0.04 -0.05 -0.04 2.97 3.21 1rikA46 PRO 9 HA 0.06 0.21 0.56 -0.51 4.44 4.76 1rikA46 PRO 9 HB2 0.02 0.01 0.21 -0.04 2.28 2.48 1rikA46 PRO 9 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 1rikA46 PRO 9 HG2 0.02 0.01 0.02 -0.04 2.03 2.03 1rikA46 PRO 9 HG3 0.02 0.05 0.06 -0.04 2.03 2.13 1rikA46 PRO 9 HD2 0.06 0.06 0.09 -0.04 3.68 3.85 1rikA46 PRO 9 HD3 0.05 0.18 0.20 -0.04 3.65 4.04 1rikA46 LYS 10 H 0.15 0.10 -0.52 -0.55 8.42 7.59 1rikA46 LYS 10 HA -0.02 0.14 0.58 -0.75 4.32 4.27 1rikA46 LYS 10 HB2 0.30 -0.05 -0.03 -0.04 1.87 2.05 1rikA46 LYS 10 HB3 0.05 -0.00 0.01 -0.04 1.79 1.80 1rikA46 LYS 10 HG2 0.05 -0.06 -0.09 -0.04 1.46 1.31 1rikA46 LYS 10 HG3 -0.28 0.00 -0.05 -0.04 1.46 1.10 1rikA46 LYS 10 HD2 -0.12 0.00 -0.03 -0.04 1.69 1.51 1rikA46 LYS 10 HD3 -0.14 0.03 0.00 -0.04 1.68 1.53 1rikA46 LYS 10 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.90 1rikA46 LYS 10 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 1rikA46 ARG 11 H -0.23 0.19 0.15 -0.55 8.46 8.01 1rikA46 ARG 11 HA 0.32 0.28 0.73 -0.75 4.34 4.91 1rikA46 ARG 11 HB2 0.18 -0.11 -0.00 -0.04 1.90 1.94 1rikA46 ARG 11 HB3 0.13 0.17 -0.10 -0.04 1.80 1.96 1rikA46 ARG 11 HG2 -0.08 -0.08 0.17 -0.04 1.67 1.64 1rikA46 ARG 11 HG3 0.08 -0.00 0.01 -0.04 1.67 1.71 1rikA46 ARG 11 HD2 0.00 0.03 -0.13 -0.04 3.22 3.07 1rikA46 ARG 11 HD3 -0.05 -0.04 0.06 -0.04 3.22 3.15 1rikA46 PHE 12 H 0.51 0.28 0.10 -0.55 8.34 8.67 1rikA46 PHE 12 HA 0.08 0.21 0.93 -0.75 4.62 5.08 1rikA46 PHE 12 HB2 0.10 0.12 0.03 -0.04 3.15 3.37 1rikA46 PHE 12 HB3 0.09 -0.14 0.08 -0.04 3.06 3.05 1rikA46 PHE 12 HD2 0.12 -0.04 -0.25 -0.04 7.28 7.07 1rikA46 PHE 12 HE2 -0.01 0.00 -0.16 -0.04 7.38 7.17 1rikA46 PHE 12 HZ -0.53 0.03 -0.06 -0.04 7.32 6.71 1rikA46 MET 13 H 0.16 0.18 0.19 -0.55 8.47 8.45 1rikA46 MET 13 HA 0.09 0.10 0.61 -0.75 4.52 4.56 1rikA46 MET 13 HB2 0.06 -0.02 0.14 -0.04 2.15 2.30 1rikA46 MET 13 HB3 0.03 0.03 0.07 -0.04 2.03 2.12 1rikA46 MET 13 HG2 -0.01 0.02 0.06 -0.04 2.63 2.65 1rikA46 MET 13 HG3 0.02 0.02 0.02 -0.04 2.56 2.58 1rikA46 MET 13 HE3 0.00 0.01 0.01 -0.04 2.10 2.09 1rikA46 ARG 14 H 0.17 -0.02 -0.08 -0.55 8.46 7.98 1rikA46 ARG 14 HA -0.01 0.25 0.80 -0.75 4.34 4.63 1rikA46 ARG 14 HB2 0.02 -0.08 0.03 -0.04 1.90 1.82 1rikA46 ARG 14 HB3 -0.25 -0.10 0.12 -0.04 1.80 1.52 1rikA46 ARG 14 HG2 -0.32 0.07 0.02 -0.04 1.67 1.39 1rikA46 ARG 14 HG3 -0.06 0.11 -0.10 -0.04 1.67 1.58 1rikA46 ARG 14 HD2 0.09 -0.05 0.00 -0.04 3.22 3.21 1rikA46 ARG 14 HD3 0.19 -0.05 0.05 -0.04 3.22 3.36 1rikA46 SER 15 H -0.08 0.15 0.18 -0.55 8.46 8.16 1rikA46 SER 15 HA -0.46 0.25 0.74 -0.75 4.49 4.27 1rikA46 SER 15 HB2 -0.14 0.11 0.05 -0.04 3.95 3.92 1rikA46 SER 15 HB3 -0.06 -0.01 0.17 -0.04 3.93 3.99 1rikA46 ASP 16 H -0.12 0.08 0.14 -0.55 8.40 7.96 1rikA46 ASP 16 HA -0.09 0.19 0.48 -0.75 4.63 4.45 1rikA46 ASP 16 HB2 0.00 0.10 0.05 -0.04 2.71 2.82 1rikA46 ASP 16 HB3 -0.05 0.05 0.12 -0.04 2.70 2.78 1rikA46 HIS 17 H -0.02 0.00 -0.16 -0.55 8.41 7.69 1rikA46 HIS 17 HA -0.05 0.17 0.40 -0.75 4.63 4.40 1rikA46 HIS 17 HB2 0.03 -0.11 0.01 -0.04 3.26 3.15 1rikA46 HIS 17 HB3 0.05 0.09 -0.04 -0.04 3.20 3.26 1rikA46 HIS 17 HD2 -0.02 -0.04 -0.13 -0.04 6.97 6.74 1rikA46 HIS 17 HE1 0.02 0.05 0.00 -0.04 7.75 7.78 1rikA46 LEU 18 H -0.10 0.06 -0.55 -0.55 8.37 7.24 1rikA46 LEU 18 HA -1.17 0.05 0.30 -0.75 4.35 2.76 1rikA46 LEU 18 HB2 -0.18 0.10 0.05 -0.04 1.64 1.58 1rikA46 LEU 18 HB3 -0.36 0.13 0.04 -0.04 1.64 1.41 1rikA46 LEU 18 HG -1.09 -0.06 -0.12 -0.04 1.64 0.33 1rikA46 LEU 18 HD13 0.33 -0.02 -0.11 -0.04 0.93 1.09 1rikA46 LEU 18 HD23 -0.23 0.01 -0.32 -0.04 0.89 0.31 1rikA46 THR 19 H -0.26 0.36 -0.35 -0.55 8.28 7.49 1rikA46 THR 19 HA -0.29 0.03 0.35 -0.75 4.39 3.72 1rikA46 THR 19 HB -0.14 0.11 0.09 -0.04 4.32 4.34 1rikA46 THR 19 HG23 -0.12 -0.00 -0.04 -0.04 1.22 1.01 1rikA46 LEU 20 H -0.13 0.26 -0.51 -0.55 8.37 7.45 1rikA46 LEU 20 HA -0.07 0.03 0.36 -0.75 4.35 3.92 1rikA46 LEU 20 HB2 -0.05 0.01 0.14 -0.04 1.64 1.70 1rikA46 LEU 20 HB3 -0.05 0.21 0.16 -0.04 1.64 1.91 1rikA46 LEU 20 HG -0.06 -0.04 0.00 -0.04 1.64 1.51 1rikA46 LEU 20 HD13 -0.02 -0.00 -0.19 -0.04 0.93 0.68 1rikA46 LEU 20 HD23 -0.04 -0.01 0.05 -0.04 0.89 0.86 1rikA46 HIS 21 H -0.11 0.36 -0.27 -0.55 8.41 7.84 1rikA46 HIS 21 HA -0.03 0.03 0.40 -0.75 4.63 4.27 1rikA46 HIS 21 HB2 0.12 -0.04 0.07 -0.04 3.26 3.36 1rikA46 HIS 21 HB3 -0.38 0.09 0.17 -0.04 3.20 3.03 1rikA46 HIS 21 HD2 0.04 -0.07 -0.60 -0.04 6.97 6.29 1rikA46 HIS 21 HE1 0.18 -0.03 -0.09 -0.04 7.75 7.77 1rikA46 ILE 22 H -0.72 0.38 -0.15 -0.55 8.25 7.21 1rikA46 ILE 22 HA -0.10 -0.04 0.36 -0.75 4.18 3.65 1rikA46 ILE 22 HB -0.22 0.16 0.07 -0.04 1.89 1.85 1rikA46 ILE 22 HG12 -0.48 -0.09 0.04 -0.04 1.49 0.93 1rikA46 ILE 22 HG13 -1.38 0.08 0.08 -0.04 1.21 -0.04 1rikA46 ILE 22 HG23 -0.01 -0.03 0.10 -0.04 0.93 0.95 1rikA46 ILE 22 HD13 -0.27 -0.00 -0.09 -0.04 0.88 0.48 1rikA46 LEU 23 H -0.10 0.40 -0.81 -0.55 8.37 7.31 1rikA46 LEU 23 HA -0.03 0.01 0.36 -0.75 4.35 3.94 1rikA46 LEU 23 HB2 -0.04 0.41 0.17 -0.04 1.64 2.14 1rikA46 LEU 23 HB3 -0.03 -0.06 0.00 -0.04 1.64 1.51 1rikA46 LEU 23 HG -0.03 -0.05 0.05 -0.04 1.64 1.56 1rikA46 LEU 23 HD13 -0.07 -0.02 0.02 -0.04 0.93 0.82 1rikA46 LEU 23 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.83 1rikA46 LEU 24 H -0.05 0.62 -0.23 -0.55 8.37 8.16 1rikA46 LEU 24 HA -0.06 0.01 0.39 -0.75 4.35 3.95 1rikA46 LEU 24 HB2 -0.34 -0.04 0.09 -0.04 1.64 1.31 1rikA46 LEU 24 HB3 -0.13 -0.03 0.04 -0.04 1.64 1.48 1rikA46 LEU 24 HG -0.01 0.11 0.20 -0.04 1.64 1.90 1rikA46 LEU 24 HD13 0.07 -0.06 0.04 -0.04 0.93 0.93 1rikA46 LEU 24 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.84 1rikA46 HIS 25 H -0.25 0.22 -0.15 -0.55 8.41 7.68 1rikA46 HIS 25 HA 0.02 0.14 0.39 -0.75 4.63 4.43 1rikA46 HIS 25 HB2 -0.00 0.08 0.06 -0.04 3.26 3.36 1rikA46 HIS 25 HB3 0.02 0.05 0.05 -0.04 3.20 3.27 1rikA46 HIS 25 HD2 -0.02 0.03 0.16 -0.04 6.97 7.10 1rikA46 HIS 25 HE1 0.10 0.01 -0.07 -0.04 7.75 7.74 1rikA46 GLU 26 H 0.05 0.21 -0.44 -0.55 8.60 7.88 1rikA46 GLU 26 HA 0.03 -0.00 0.28 -0.75 4.29 3.85 1rikA46 GLU 26 HB2 0.01 -0.06 0.11 -0.04 2.09 2.11 1rikA46 GLU 26 HB3 0.00 0.13 0.08 -0.04 1.99 2.16 1rikA46 GLU 26 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 1rikA46 GLU 26 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 1rikA46 ASN 27 H 0.00 0.33 -0.30 -0.55 8.53 8.02 1rikA46 ASN 27 HA 0.00 0.04 0.56 -0.75 4.76 4.61 1rikA46 ASN 27 HB2 -0.01 -0.02 0.09 -0.04 2.88 2.90 1rikA46 ASN 27 HB3 -0.01 0.05 0.15 -0.04 2.79 2.95 1rikA46 ASN 27 HD21 -0.00 0.04 -0.23 -0.04 7.03 6.80 1rikA46 ASN 27 HD22 -0.00 -0.05 -0.06 -0.04 7.74 7.59 1rikA46 LYS 28 H 0.00 0.47 0.04 -0.55 8.42 8.38 1rikA46 LYS 28 HA 0.01 0.02 0.68 -0.75 4.32 4.28 1rikA46 LYS 28 HB2 0.02 -0.03 0.04 -0.04 1.87 1.86 1rikA46 LYS 28 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 1rikA46 LYS 28 HG2 -0.03 0.07 0.03 -0.04 1.46 1.49 1rikA46 LYS 28 HG3 0.02 0.04 0.15 -0.04 1.46 1.64 1rikA46 LYS 28 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1rikA46 LYS 28 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.51 1rikA46 LYS 28 HE2 0.12 0.02 0.00 -0.04 2.99 3.10 1rikA46 LYS 28 HE3 0.11 0.02 -0.02 -0.04 2.99 3.06 1rikA46 LYS 29 H 0.02 0.21 0.06 -0.55 8.42 8.16 1rikA46 LYS 29 HA 0.04 0.22 0.32 -0.75 4.32 4.14 1rikA46 LYS 29 HB2 0.02 -0.00 0.10 -0.04 1.87 1.95 1rikA46 LYS 29 HB3 0.02 -0.05 0.06 -0.04 1.79 1.78 1rikA46 LYS 29 HG2 0.01 -0.07 0.02 -0.04 1.46 1.37 1rikA46 LYS 29 HG3 0.02 0.00 -0.03 -0.04 1.46 1.42 1rikA46 LYS 29 HD2 0.02 0.06 -0.01 -0.04 1.69 1.71 1rikA46 LYS 29 HD3 0.02 0.00 -0.38 -0.04 1.68 1.28 1rikA46 LYS 29 HE2 0.01 -0.08 0.07 -0.04 2.99 2.95 1rikA46 LYS 29 HE3 0.01 -0.12 0.04 -0.04 2.99 2.88