============================================================================= 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 -10.643 14.373 6.067 -99.200 -91.000 PHE 3 1.000 -2.554 12.583 -1.987 -99.200 -91.000 PHE 12 1.000 -2.899 6.359 4.964 -99.200 -91.000 HIS 17 0.900 5.002 9.357 7.626 -99.200 -91.000 HIS 21 0.900 -2.268 2.975 2.429 -99.200 -91.000 HIS 25 0.900 -3.147 -2.274 -0.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA44 TYR 1 H 0.13 0.00 -0.39 -0.55 8.29 7.48 1rikA44 TYR 1 HA 0.07 -0.13 -0.21 -0.75 4.56 3.53 1rikA44 TYR 1 HB2 0.01 0.05 0.04 -0.04 3.06 3.11 1rikA44 TYR 1 HB3 -0.01 -0.03 -0.05 -0.04 2.98 2.85 1rikA44 TYR 1 HD2 0.01 -0.00 -0.03 -0.04 7.15 7.09 1rikA44 TYR 1 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.77 1rikA44 LYS 2 H -0.01 -0.01 0.03 -0.55 8.42 7.88 1rikA44 LYS 2 HA -0.23 0.11 0.49 -0.75 4.32 3.94 1rikA44 LYS 2 HB2 -0.10 -0.03 0.14 -0.04 1.87 1.83 1rikA44 LYS 2 HB3 0.06 -0.01 0.09 -0.04 1.79 1.89 1rikA44 LYS 2 HG2 -0.17 0.04 0.08 -0.04 1.46 1.36 1rikA44 LYS 2 HG3 -0.11 -0.02 0.03 -0.04 1.46 1.32 1rikA44 LYS 2 HD2 -0.12 -0.04 -0.05 -0.04 1.69 1.45 1rikA44 LYS 2 HD3 -0.43 0.03 -0.30 -0.04 1.68 0.93 1rikA44 LYS 2 HE2 -0.15 -0.00 -0.00 -0.04 2.99 2.79 1rikA44 LYS 2 HE3 -0.24 -0.02 -0.03 -0.04 2.99 2.65 1rikA44 PHE 3 H 0.30 0.18 0.06 -0.55 8.34 8.32 1rikA44 PHE 3 HA 0.05 0.18 0.66 -0.75 4.62 4.75 1rikA44 PHE 3 HB2 0.11 0.04 0.06 -0.04 3.15 3.32 1rikA44 PHE 3 HB3 0.10 0.01 0.00 -0.04 3.06 3.13 1rikA44 PHE 3 HD2 0.03 0.02 -0.03 -0.04 7.28 7.25 1rikA44 PHE 3 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 1rikA44 PHE 3 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.26 1rikA44 ALA 4 H 0.32 0.21 0.16 -0.55 8.40 8.54 1rikA44 ALA 4 HA 0.29 0.29 0.68 -0.75 4.34 4.84 1rikA44 ALA 4 HB3 0.12 0.04 -0.07 -0.04 1.41 1.46 1rikA44 CYS 5 H 0.27 0.29 0.17 -0.55 8.50 8.69 1rikA44 CYS 5 HA 0.17 0.10 0.62 -0.75 4.58 4.72 1rikA44 CYS 5 HB2 0.57 -0.04 0.08 -0.04 2.97 3.54 1rikA44 CYS 5 HB3 0.25 0.18 0.17 -0.04 2.97 3.53 1rikA44 PRO 6 HA 0.04 0.13 0.41 -0.51 4.44 4.51 1rikA44 PRO 6 HB2 0.01 0.04 0.02 -0.04 2.28 2.31 1rikA44 PRO 6 HB3 0.03 0.03 0.11 -0.04 2.02 2.16 1rikA44 PRO 6 HG2 -0.00 0.02 0.06 -0.04 2.03 2.06 1rikA44 PRO 6 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1rikA44 PRO 6 HD2 0.05 0.00 0.27 -0.04 3.68 3.95 1rikA44 PRO 6 HD3 0.07 0.21 0.27 -0.04 3.65 4.16 1rikA44 GLU 7 H -0.01 -0.07 -0.22 -0.55 8.60 7.76 1rikA44 GLU 7 HA -0.05 0.21 0.83 -0.75 4.29 4.53 1rikA44 GLU 7 HB2 -0.17 -0.01 0.01 -0.04 2.09 1.88 1rikA44 GLU 7 HB3 -0.43 -0.09 0.08 -0.04 1.99 1.52 1rikA44 GLU 7 HG2 -0.12 0.03 0.00 -0.04 2.34 2.22 1rikA44 GLU 7 HG3 -0.16 0.01 -0.01 -0.04 2.34 2.14 1rikA44 CYS 8 H 0.03 -0.10 0.02 -0.55 8.50 7.90 1rikA44 CYS 8 HA 0.04 0.28 0.84 -0.75 4.58 4.99 1rikA44 CYS 8 HB2 0.13 0.07 0.08 -0.04 2.97 3.21 1rikA44 CYS 8 HB3 0.16 0.02 -0.02 -0.04 2.97 3.08 1rikA44 PRO 9 HA 0.07 0.22 0.55 -0.51 4.44 4.77 1rikA44 PRO 9 HB2 0.02 0.01 0.22 -0.04 2.28 2.49 1rikA44 PRO 9 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 1rikA44 PRO 9 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 1rikA44 PRO 9 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1rikA44 PRO 9 HD2 0.06 0.06 0.08 -0.04 3.68 3.84 1rikA44 PRO 9 HD3 0.05 0.17 0.19 -0.04 3.65 4.02 1rikA44 LYS 10 H 0.15 0.16 -0.44 -0.55 8.42 7.74 1rikA44 LYS 10 HA -0.05 0.19 0.71 -0.75 4.32 4.42 1rikA44 LYS 10 HB2 0.21 -0.06 -0.02 -0.04 1.87 1.96 1rikA44 LYS 10 HB3 -0.02 -0.01 0.01 -0.04 1.79 1.73 1rikA44 LYS 10 HG2 0.04 -0.05 -0.16 -0.04 1.46 1.24 1rikA44 LYS 10 HG3 -0.24 0.01 -0.07 -0.04 1.46 1.12 1rikA44 LYS 10 HD2 -0.13 0.06 -0.01 -0.04 1.69 1.57 1rikA44 LYS 10 HD3 -0.05 0.02 -0.06 -0.04 1.68 1.55 1rikA44 LYS 10 HE2 -0.09 0.02 -0.02 -0.04 2.99 2.86 1rikA44 LYS 10 HE3 -0.12 -0.03 -0.04 -0.04 2.99 2.76 1rikA44 ARG 11 H -0.32 0.20 0.14 -0.55 8.46 7.92 1rikA44 ARG 11 HA 0.30 0.30 0.69 -0.75 4.34 4.87 1rikA44 ARG 11 HB2 0.19 -0.09 -0.01 -0.04 1.90 1.95 1rikA44 ARG 11 HB3 0.13 0.18 -0.06 -0.04 1.80 2.01 1rikA44 ARG 11 HG2 0.02 0.08 -0.05 -0.04 1.67 1.67 1rikA44 ARG 11 HG3 -0.08 -0.10 0.06 -0.04 1.67 1.51 1rikA44 ARG 11 HD2 0.07 -0.07 -0.13 -0.04 3.22 3.05 1rikA44 ARG 11 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 1rikA44 PHE 12 H 0.49 0.35 0.05 -0.55 8.34 8.67 1rikA44 PHE 12 HA 0.10 0.22 0.89 -0.75 4.62 5.08 1rikA44 PHE 12 HB2 0.11 0.13 -0.00 -0.04 3.15 3.34 1rikA44 PHE 12 HB3 0.09 -0.13 0.09 -0.04 3.06 3.06 1rikA44 PHE 12 HD2 0.11 -0.03 -0.25 -0.04 7.28 7.07 1rikA44 PHE 12 HE2 -0.06 0.00 -0.17 -0.04 7.38 7.12 1rikA44 PHE 12 HZ -0.72 0.03 -0.07 -0.04 7.32 6.53 1rikA44 MET 13 H 0.19 0.22 0.19 -0.55 8.47 8.53 1rikA44 MET 13 HA 0.11 0.01 0.65 -0.75 4.52 4.53 1rikA44 MET 13 HB2 0.09 -0.00 0.14 -0.04 2.15 2.34 1rikA44 MET 13 HB3 0.06 0.06 0.08 -0.04 2.03 2.18 1rikA44 MET 13 HG2 0.12 -0.03 0.01 -0.04 2.63 2.69 1rikA44 MET 13 HG3 0.08 0.06 0.05 -0.04 2.56 2.71 1rikA44 MET 13 HE3 0.05 0.01 0.02 -0.04 2.10 2.13 1rikA44 ARG 14 H 0.17 -0.01 -0.03 -0.55 8.46 8.04 1rikA44 ARG 14 HA 0.01 0.26 0.81 -0.75 4.34 4.66 1rikA44 ARG 14 HB2 0.04 -0.04 0.05 -0.04 1.90 1.91 1rikA44 ARG 14 HB3 -0.10 -0.14 0.11 -0.04 1.80 1.63 1rikA44 ARG 14 HG2 -0.22 0.06 0.03 -0.04 1.67 1.49 1rikA44 ARG 14 HG3 -0.04 0.12 -0.09 -0.04 1.67 1.62 1rikA44 ARG 14 HD2 0.03 0.07 -0.03 -0.04 3.22 3.25 1rikA44 ARG 14 HD3 0.11 -0.11 0.06 -0.04 3.22 3.23 1rikA44 SER 15 H -0.09 0.15 0.18 -0.55 8.46 8.16 1rikA44 SER 15 HA -0.54 0.23 0.71 -0.75 4.49 4.13 1rikA44 SER 15 HB2 -0.63 0.10 0.06 -0.04 3.95 3.44 1rikA44 SER 15 HB3 -0.17 0.04 0.12 -0.04 3.93 3.88 1rikA44 ASP 16 H -0.10 0.06 0.12 -0.55 8.40 7.94 1rikA44 ASP 16 HA -0.09 0.19 0.47 -0.75 4.63 4.45 1rikA44 ASP 16 HB2 -0.01 -0.07 0.14 -0.04 2.71 2.73 1rikA44 ASP 16 HB3 0.01 0.11 0.02 -0.04 2.70 2.79 1rikA44 HIS 17 H 0.05 0.03 -0.09 -0.55 8.41 7.86 1rikA44 HIS 17 HA -0.05 0.16 0.36 -0.75 4.63 4.34 1rikA44 HIS 17 HB2 0.01 -0.12 0.04 -0.04 3.26 3.15 1rikA44 HIS 17 HB3 0.04 0.09 -0.08 -0.04 3.20 3.21 1rikA44 HIS 17 HD2 -0.02 -0.05 -0.07 -0.04 6.97 6.79 1rikA44 HIS 17 HE1 0.02 0.05 0.00 -0.04 7.75 7.78 1rikA44 LEU 18 H -0.09 0.04 -0.64 -0.55 8.37 7.13 1rikA44 LEU 18 HA -1.15 0.05 0.29 -0.75 4.35 2.79 1rikA44 LEU 18 HB2 -0.17 0.12 0.04 -0.04 1.64 1.59 1rikA44 LEU 18 HB3 -0.31 0.12 0.03 -0.04 1.64 1.44 1rikA44 LEU 18 HG -1.08 -0.05 -0.14 -0.04 1.64 0.32 1rikA44 LEU 18 HD13 0.35 -0.02 -0.17 -0.04 0.93 1.06 1rikA44 LEU 18 HD23 -0.15 0.02 -0.33 -0.04 0.89 0.39 1rikA44 THR 19 H -0.23 0.39 -0.31 -0.55 8.28 7.57 1rikA44 THR 19 HA -0.27 0.02 0.37 -0.75 4.39 3.76 1rikA44 THR 19 HB -0.14 0.11 0.13 -0.04 4.32 4.38 1rikA44 THR 19 HG23 -0.11 -0.01 -0.03 -0.04 1.22 1.03 1rikA44 LEU 20 H -0.14 0.31 -0.47 -0.55 8.37 7.52 1rikA44 LEU 20 HA -0.10 0.03 0.37 -0.75 4.35 3.90 1rikA44 LEU 20 HB2 -0.08 -0.01 0.11 -0.04 1.64 1.62 1rikA44 LEU 20 HB3 -0.10 0.17 0.11 -0.04 1.64 1.78 1rikA44 LEU 20 HG -0.07 0.01 -0.03 -0.04 1.64 1.50 1rikA44 LEU 20 HD13 -0.06 -0.01 0.02 -0.04 0.93 0.84 1rikA44 LEU 20 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.68 1rikA44 HIS 21 H -0.15 0.36 -0.34 -0.55 8.41 7.73 1rikA44 HIS 21 HA -0.07 0.04 0.41 -0.75 4.63 4.25 1rikA44 HIS 21 HB2 0.10 -0.04 0.06 -0.04 3.26 3.34 1rikA44 HIS 21 HB3 -0.44 0.09 0.18 -0.04 3.20 2.98 1rikA44 HIS 21 HD2 -0.09 -0.03 -0.56 -0.04 6.97 6.25 1rikA44 HIS 21 HE1 0.20 -0.05 -0.10 -0.04 7.75 7.75 1rikA44 ILE 22 H -0.77 0.36 -0.12 -0.55 8.25 7.16 1rikA44 ILE 22 HA -0.34 -0.00 0.37 -0.75 4.18 3.46 1rikA44 ILE 22 HB -0.24 0.15 0.07 -0.04 1.89 1.84 1rikA44 ILE 22 HG12 -0.44 -0.09 0.04 -0.04 1.49 0.95 1rikA44 ILE 22 HG13 -1.50 0.08 0.09 -0.04 1.21 -0.17 1rikA44 ILE 22 HG23 0.06 -0.03 0.08 -0.04 0.93 1.00 1rikA44 ILE 22 HD13 -0.23 -0.00 -0.08 -0.04 0.88 0.53 1rikA44 LEU 23 H -0.16 0.35 -0.66 -0.55 8.37 7.35 1rikA44 LEU 23 HA -0.05 0.00 0.40 -0.75 4.35 3.95 1rikA44 LEU 23 HB2 -0.08 0.33 0.17 -0.04 1.64 2.02 1rikA44 LEU 23 HB3 -0.05 -0.02 -0.01 -0.04 1.64 1.51 1rikA44 LEU 23 HG -0.06 -0.01 0.03 -0.04 1.64 1.55 1rikA44 LEU 23 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.84 1rikA44 LEU 23 HD23 -0.03 -0.02 0.06 -0.04 0.89 0.86 1rikA44 LEU 24 H -0.13 0.52 -0.32 -0.55 8.37 7.89 1rikA44 LEU 24 HA -0.05 0.06 0.45 -0.75 4.35 4.05 1rikA44 LEU 24 HB2 -0.06 -0.03 0.13 -0.04 1.64 1.64 1rikA44 LEU 24 HB3 -0.07 0.05 0.16 -0.04 1.64 1.74 1rikA44 LEU 24 HG -0.10 -0.07 0.00 -0.04 1.64 1.44 1rikA44 LEU 24 HD13 -0.76 -0.09 -0.08 -0.04 0.93 -0.05 1rikA44 LEU 24 HD23 -0.09 -0.01 -0.21 -0.04 0.89 0.54 1rikA44 HIS 25 H -0.14 0.40 -0.41 -0.55 8.41 7.72 1rikA44 HIS 25 HA 0.02 0.07 0.39 -0.75 4.63 4.37 1rikA44 HIS 25 HB2 -0.01 0.15 0.11 -0.04 3.26 3.47 1rikA44 HIS 25 HB3 0.01 -0.03 -0.00 -0.04 3.20 3.14 1rikA44 HIS 25 HD2 -0.03 -0.00 0.13 -0.04 6.97 7.02 1rikA44 HIS 25 HE1 0.11 -0.01 -0.06 -0.04 7.75 7.75 1rikA44 GLU 26 H 0.04 0.21 -0.23 -0.55 8.60 8.08 1rikA44 GLU 26 HA 0.04 0.00 0.36 -0.75 4.29 3.94 1rikA44 GLU 26 HB2 0.01 0.07 0.18 -0.04 2.09 2.30 1rikA44 GLU 26 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 1rikA44 GLU 26 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1rikA44 GLU 26 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1rikA44 ASN 27 H 0.01 0.21 -0.25 -0.55 8.53 7.95 1rikA44 ASN 27 HA 0.01 0.12 0.85 -0.75 4.76 4.99 1rikA44 ASN 27 HB2 -0.00 -0.05 0.01 -0.04 2.88 2.80 1rikA44 ASN 27 HB3 -0.00 0.01 0.15 -0.04 2.79 2.90 1rikA44 ASN 27 HD21 0.00 0.00 -0.00 -0.04 7.03 6.99 1rikA44 ASN 27 HD22 0.00 -0.04 -0.03 -0.04 7.74 7.64 1rikA44 LYS 28 H 0.02 0.22 0.12 -0.55 8.42 8.23 1rikA44 LYS 28 HA 0.02 0.17 0.91 -0.75 4.32 4.67 1rikA44 LYS 28 HB2 0.04 0.08 -0.00 -0.04 1.87 1.94 1rikA44 LYS 28 HB3 0.03 0.07 -0.06 -0.04 1.79 1.79 1rikA44 LYS 28 HG2 0.06 0.18 -0.06 -0.04 1.46 1.61 1rikA44 LYS 28 HG3 0.08 -0.02 -0.01 -0.04 1.46 1.47 1rikA44 LYS 28 HD2 0.03 -0.20 0.12 -0.04 1.69 1.60 1rikA44 LYS 28 HD3 0.06 -0.02 0.03 -0.04 1.68 1.70 1rikA44 LYS 28 HE2 0.05 -0.06 0.00 -0.04 2.99 2.94 1rikA44 LYS 28 HE3 0.06 -0.00 -0.01 -0.04 2.99 3.00 1rikA44 LYS 29 H 0.02 0.11 0.06 -0.55 8.42 8.05 1rikA44 LYS 29 HA 0.01 0.13 0.28 -0.75 4.32 3.99 1rikA44 LYS 29 HB2 0.01 0.02 0.07 -0.04 1.87 1.92 1rikA44 LYS 29 HB3 0.01 0.02 0.06 -0.04 1.79 1.84 1rikA44 LYS 29 HG2 0.01 0.01 0.05 -0.04 1.46 1.50 1rikA44 LYS 29 HG3 0.02 -0.02 0.08 -0.04 1.46 1.49 1rikA44 LYS 29 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1rikA44 LYS 29 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1rikA44 LYS 29 HE2 0.02 0.00 0.01 -0.04 2.99 2.97 1rikA44 LYS 29 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97