============================================================================= 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 -9.597 10.420 8.673 -99.200 -91.000 PHE 3 1.000 -2.619 12.819 -1.504 -99.200 -91.000 PHE 12 1.000 -2.888 6.316 4.869 -99.200 -91.000 HIS 17 0.900 4.880 9.864 7.250 -99.200 -91.000 HIS 21 0.900 -2.248 2.642 2.514 -99.200 -91.000 HIS 25 0.900 -3.478 -2.151 -0.573 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA41 TYR 1 H 0.11 0.00 -0.13 -0.55 8.29 7.72 1rikA41 TYR 1 HA 0.02 -0.06 -0.09 -0.75 4.56 3.68 1rikA41 TYR 1 HB2 -0.00 -0.02 -0.02 -0.04 3.06 2.98 1rikA41 TYR 1 HB3 0.00 0.04 0.08 -0.04 2.98 3.07 1rikA41 TYR 1 HD2 -0.02 0.01 -0.01 -0.04 7.15 7.08 1rikA41 TYR 1 HE2 -0.05 0.00 0.02 -0.04 6.85 6.78 1rikA41 LYS 2 H 0.12 0.13 -0.23 -0.55 8.42 7.88 1rikA41 LYS 2 HA 0.02 0.17 0.76 -0.75 4.32 4.52 1rikA41 LYS 2 HB2 0.05 -0.10 0.09 -0.04 1.87 1.87 1rikA41 LYS 2 HB3 0.06 0.06 0.17 -0.04 1.79 2.05 1rikA41 LYS 2 HG2 -0.28 0.01 -0.09 -0.04 1.46 1.06 1rikA41 LYS 2 HG3 -0.07 0.01 0.05 -0.04 1.46 1.41 1rikA41 LYS 2 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.59 1rikA41 LYS 2 HD3 0.01 0.00 0.06 -0.04 1.68 1.71 1rikA41 LYS 2 HE2 -0.39 -0.01 -0.06 -0.04 2.99 2.50 1rikA41 LYS 2 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 1rikA41 PHE 3 H 0.29 0.39 0.23 -0.55 8.34 8.69 1rikA41 PHE 3 HA 0.07 0.18 0.67 -0.75 4.62 4.79 1rikA41 PHE 3 HB2 0.12 0.05 0.12 -0.04 3.15 3.39 1rikA41 PHE 3 HB3 0.08 0.01 0.06 -0.04 3.06 3.18 1rikA41 PHE 3 HD2 0.04 0.05 -0.08 -0.04 7.28 7.25 1rikA41 PHE 3 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.29 1rikA41 PHE 3 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.26 1rikA41 ALA 4 H 0.35 0.19 0.16 -0.55 8.40 8.57 1rikA41 ALA 4 HA 0.24 0.40 0.85 -0.75 4.34 5.07 1rikA41 ALA 4 HB3 0.12 0.03 -0.07 -0.04 1.41 1.45 1rikA41 CYS 5 H 0.23 0.40 0.22 -0.55 8.50 8.80 1rikA41 CYS 5 HA 0.10 0.10 0.65 -0.75 4.58 4.67 1rikA41 CYS 5 HB2 0.49 -0.03 0.08 -0.04 2.97 3.47 1rikA41 CYS 5 HB3 0.25 0.22 0.19 -0.04 2.97 3.59 1rikA41 PRO 6 HA 0.02 0.13 0.43 -0.51 4.44 4.51 1rikA41 PRO 6 HB2 -0.03 0.04 0.02 -0.04 2.28 2.28 1rikA41 PRO 6 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1rikA41 PRO 6 HG2 -0.08 0.02 0.06 -0.04 2.03 1.99 1rikA41 PRO 6 HG3 -0.04 0.04 0.09 -0.04 2.03 2.08 1rikA41 PRO 6 HD2 -0.04 -0.00 0.27 -0.04 3.68 3.87 1rikA41 PRO 6 HD3 0.00 0.22 0.28 -0.04 3.65 4.12 1rikA41 GLU 7 H -0.08 -0.05 -0.18 -0.55 8.60 7.75 1rikA41 GLU 7 HA -0.09 0.20 0.76 -0.75 4.29 4.41 1rikA41 GLU 7 HB2 -0.68 -0.10 0.11 -0.04 2.09 1.38 1rikA41 GLU 7 HB3 -0.62 0.04 -0.06 -0.04 1.99 1.31 1rikA41 GLU 7 HG2 -0.18 0.05 0.01 -0.04 2.34 2.18 1rikA41 GLU 7 HG3 -0.20 -0.03 -0.09 -0.04 2.34 1.98 1rikA41 CYS 8 H 0.10 -0.09 -0.00 -0.55 8.50 7.96 1rikA41 CYS 8 HA 0.12 0.29 0.85 -0.75 4.58 5.07 1rikA41 CYS 8 HB2 0.17 0.07 0.08 -0.04 2.97 3.24 1rikA41 CYS 8 HB3 0.40 0.02 -0.08 -0.04 2.97 3.27 1rikA41 PRO 9 HA 0.09 0.21 0.54 -0.51 4.44 4.78 1rikA41 PRO 9 HB2 0.06 0.01 0.21 -0.04 2.28 2.52 1rikA41 PRO 9 HB3 0.06 0.06 0.07 -0.04 2.02 2.16 1rikA41 PRO 9 HG2 0.05 0.01 0.02 -0.04 2.03 2.07 1rikA41 PRO 9 HG3 0.05 0.05 0.06 -0.04 2.03 2.15 1rikA41 PRO 9 HD2 0.09 0.07 0.08 -0.04 3.68 3.87 1rikA41 PRO 9 HD3 0.08 0.18 0.18 -0.04 3.65 4.05 1rikA41 LYS 10 H 0.18 0.16 -0.51 -0.55 8.42 7.69 1rikA41 LYS 10 HA 0.01 0.18 0.71 -0.75 4.32 4.46 1rikA41 LYS 10 HB2 0.34 -0.05 -0.03 -0.04 1.87 2.09 1rikA41 LYS 10 HB3 0.05 0.01 -0.01 -0.04 1.79 1.80 1rikA41 LYS 10 HG2 0.04 -0.06 -0.16 -0.04 1.46 1.24 1rikA41 LYS 10 HG3 -0.25 0.01 -0.07 -0.04 1.46 1.11 1rikA41 LYS 10 HD2 -0.12 0.01 -0.04 -0.04 1.69 1.50 1rikA41 LYS 10 HD3 -0.20 0.00 0.00 -0.04 1.68 1.44 1rikA41 LYS 10 HE2 -0.04 0.11 -0.10 -0.04 2.99 2.92 1rikA41 LYS 10 HE3 -0.00 -0.03 -0.19 -0.04 2.99 2.72 1rikA41 ARG 11 H -0.24 0.20 0.16 -0.55 8.46 8.02 1rikA41 ARG 11 HA 0.27 0.34 0.79 -0.75 4.34 4.99 1rikA41 ARG 11 HB2 -0.02 -0.08 0.00 -0.04 1.90 1.75 1rikA41 ARG 11 HB3 0.17 0.18 -0.04 -0.04 1.80 2.07 1rikA41 ARG 11 HG2 0.10 -0.09 -0.18 -0.04 1.67 1.46 1rikA41 ARG 11 HG3 0.33 -0.01 -0.07 -0.04 1.67 1.89 1rikA41 ARG 11 HD2 0.14 0.04 -0.15 -0.04 3.22 3.21 1rikA41 ARG 11 HD3 0.15 0.19 -0.42 -0.04 3.22 3.10 1rikA41 PHE 12 H 0.42 0.29 0.09 -0.55 8.34 8.60 1rikA41 PHE 12 HA -0.08 0.21 0.91 -0.75 4.62 4.90 1rikA41 PHE 12 HB2 0.09 0.11 0.03 -0.04 3.15 3.34 1rikA41 PHE 12 HB3 0.04 -0.14 0.07 -0.04 3.06 2.99 1rikA41 PHE 12 HD2 0.07 -0.05 -0.31 -0.04 7.28 6.95 1rikA41 PHE 12 HE2 -0.02 -0.00 -0.18 -0.04 7.38 7.14 1rikA41 PHE 12 HZ -0.61 0.02 -0.07 -0.04 7.32 6.62 1rikA41 MET 13 H 0.08 0.21 0.19 -0.55 8.47 8.41 1rikA41 MET 13 HA 0.12 0.05 0.60 -0.75 4.52 4.54 1rikA41 MET 13 HB2 0.05 -0.01 0.11 -0.04 2.15 2.26 1rikA41 MET 13 HB3 0.05 0.06 0.09 -0.04 2.03 2.19 1rikA41 MET 13 HG2 0.05 0.05 0.02 -0.04 2.63 2.71 1rikA41 MET 13 HG3 0.00 -0.02 0.01 -0.04 2.56 2.51 1rikA41 MET 13 HE3 -0.08 0.00 0.08 -0.04 2.10 2.06 1rikA41 ARG 14 H 0.17 -0.00 -0.06 -0.55 8.46 8.01 1rikA41 ARG 14 HA 0.06 0.26 0.81 -0.75 4.34 4.71 1rikA41 ARG 14 HB2 0.03 -0.04 0.05 -0.04 1.90 1.89 1rikA41 ARG 14 HB3 -0.14 -0.15 0.10 -0.04 1.80 1.57 1rikA41 ARG 14 HG2 -0.37 0.06 0.02 -0.04 1.67 1.34 1rikA41 ARG 14 HG3 -0.07 0.12 -0.06 -0.04 1.67 1.61 1rikA41 ARG 14 HD2 0.00 0.08 -0.05 -0.04 3.22 3.21 1rikA41 ARG 14 HD3 0.08 -0.15 0.06 -0.04 3.22 3.17 1rikA41 SER 15 H -0.01 0.16 0.18 -0.55 8.46 8.24 1rikA41 SER 15 HA -0.53 0.23 0.70 -0.75 4.49 4.14 1rikA41 SER 15 HB2 -0.56 0.10 0.07 -0.04 3.95 3.52 1rikA41 SER 15 HB3 0.00 0.03 0.13 -0.04 3.93 4.05 1rikA41 ASP 16 H -0.08 0.07 0.13 -0.55 8.40 7.97 1rikA41 ASP 16 HA -0.08 0.19 0.47 -0.75 4.63 4.46 1rikA41 ASP 16 HB2 0.06 0.09 -0.03 -0.04 2.71 2.78 1rikA41 ASP 16 HB3 -0.02 0.10 0.10 -0.04 2.70 2.83 1rikA41 HIS 17 H 0.06 0.03 -0.12 -0.55 8.41 7.84 1rikA41 HIS 17 HA -0.04 0.15 0.36 -0.75 4.63 4.35 1rikA41 HIS 17 HB2 0.03 -0.12 0.02 -0.04 3.26 3.16 1rikA41 HIS 17 HB3 0.06 0.09 -0.05 -0.04 3.20 3.26 1rikA41 HIS 17 HD2 -0.01 -0.06 -0.08 -0.04 6.97 6.76 1rikA41 HIS 17 HE1 0.02 0.05 0.00 -0.04 7.75 7.78 1rikA41 LEU 18 H -0.08 0.06 -0.64 -0.55 8.37 7.16 1rikA41 LEU 18 HA -1.18 0.05 0.29 -0.75 4.35 2.75 1rikA41 LEU 18 HB2 -0.18 0.19 0.07 -0.04 1.64 1.69 1rikA41 LEU 18 HB3 -0.35 0.14 0.05 -0.04 1.64 1.43 1rikA41 LEU 18 HG -1.30 -0.05 -0.12 -0.04 1.64 0.13 1rikA41 LEU 18 HD13 0.28 -0.01 -0.13 -0.04 0.93 1.03 1rikA41 LEU 18 HD23 -0.25 0.02 -0.29 -0.04 0.89 0.33 1rikA41 THR 19 H -0.24 0.37 -0.30 -0.55 8.28 7.57 1rikA41 THR 19 HA -0.29 0.03 0.39 -0.75 4.39 3.76 1rikA41 THR 19 HB -0.13 0.11 0.10 -0.04 4.32 4.35 1rikA41 THR 19 HG23 -0.13 -0.01 -0.02 -0.04 1.22 1.03 1rikA41 LEU 20 H -0.13 0.30 -0.43 -0.55 8.37 7.57 1rikA41 LEU 20 HA -0.08 0.03 0.36 -0.75 4.35 3.91 1rikA41 LEU 20 HB2 -0.06 -0.01 0.12 -0.04 1.64 1.65 1rikA41 LEU 20 HB3 -0.07 0.16 0.10 -0.04 1.64 1.80 1rikA41 LEU 20 HG -0.05 -0.00 0.01 -0.04 1.64 1.56 1rikA41 LEU 20 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 1rikA41 LEU 20 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.70 1rikA41 HIS 21 H -0.12 0.36 -0.41 -0.55 8.41 7.69 1rikA41 HIS 21 HA -0.03 0.04 0.45 -0.75 4.63 4.34 1rikA41 HIS 21 HB2 0.11 -0.04 0.06 -0.04 3.26 3.36 1rikA41 HIS 21 HB3 -0.39 0.11 0.18 -0.04 3.20 3.05 1rikA41 HIS 21 HD2 -0.04 -0.06 -0.56 -0.04 6.97 6.27 1rikA41 HIS 21 HE1 0.17 -0.05 -0.07 -0.04 7.75 7.76 1rikA41 ILE 22 H -0.62 0.36 -0.10 -0.55 8.25 7.33 1rikA41 ILE 22 HA -0.10 -0.01 0.37 -0.75 4.18 3.69 1rikA41 ILE 22 HB -0.23 0.13 0.08 -0.04 1.89 1.83 1rikA41 ILE 22 HG12 -0.52 -0.09 0.05 -0.04 1.49 0.89 1rikA41 ILE 22 HG13 -1.38 0.08 0.11 -0.04 1.21 -0.02 1rikA41 ILE 22 HG23 -0.04 -0.03 0.12 -0.04 0.93 0.94 1rikA41 ILE 22 HD13 -0.29 -0.00 -0.08 -0.04 0.88 0.46 1rikA41 LEU 23 H -0.08 0.30 -0.99 -0.55 8.37 7.05 1rikA41 LEU 23 HA -0.03 0.03 0.44 -0.75 4.35 4.03 1rikA41 LEU 23 HB2 -0.04 0.41 0.17 -0.04 1.64 2.14 1rikA41 LEU 23 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.54 1rikA41 LEU 23 HG -0.03 -0.05 0.07 -0.04 1.64 1.59 1rikA41 LEU 23 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 1rikA41 LEU 23 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 1rikA41 LEU 24 H -0.01 0.43 -0.07 -0.55 8.37 8.17 1rikA41 LEU 24 HA -0.01 0.20 0.47 -0.75 4.35 4.25 1rikA41 LEU 24 HB2 -0.05 -0.01 -0.03 -0.04 1.64 1.50 1rikA41 LEU 24 HB3 -0.02 -0.03 0.12 -0.04 1.64 1.67 1rikA41 LEU 24 HG 0.02 0.24 0.25 -0.04 1.64 2.11 1rikA41 LEU 24 HD13 -0.12 -0.11 -0.06 -0.04 0.93 0.60 1rikA41 LEU 24 HD23 -0.00 -0.04 0.04 -0.04 0.89 0.84 1rikA41 HIS 25 H 0.02 0.12 -0.50 -0.55 8.41 7.51 1rikA41 HIS 25 HA 0.03 0.02 0.26 -0.75 4.63 4.17 1rikA41 HIS 25 HB2 -0.03 0.32 0.15 -0.04 3.26 3.65 1rikA41 HIS 25 HB3 -0.01 -0.00 -0.06 -0.04 3.20 3.09 1rikA41 HIS 25 HD2 -0.06 -0.05 0.06 -0.04 6.97 6.87 1rikA41 HIS 25 HE1 0.08 0.04 -0.14 -0.04 7.75 7.69 1rikA41 GLU 26 H 0.07 0.22 -0.34 -0.55 8.60 8.00 1rikA41 GLU 26 HA 0.04 0.06 0.52 -0.75 4.29 4.15 1rikA41 GLU 26 HB2 0.01 -0.04 0.08 -0.04 2.09 2.09 1rikA41 GLU 26 HB3 0.01 0.09 0.16 -0.04 1.99 2.21 1rikA41 GLU 26 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.28 1rikA41 GLU 26 HG3 -0.00 -0.05 -0.00 -0.04 2.34 2.24 1rikA41 ASN 27 H 0.01 0.35 -0.00 -0.55 8.53 8.34 1rikA41 ASN 27 HA 0.01 0.09 0.75 -0.75 4.76 4.85 1rikA41 ASN 27 HB2 -0.00 -0.03 0.09 -0.04 2.88 2.89 1rikA41 ASN 27 HB3 -0.00 -0.02 0.18 -0.04 2.79 2.91 1rikA41 ASN 27 HD21 -0.00 -0.01 -0.16 -0.04 7.03 6.81 1rikA41 ASN 27 HD22 -0.00 -0.04 -0.09 -0.04 7.74 7.57 1rikA41 LYS 28 H 0.01 0.31 0.09 -0.55 8.42 8.27 1rikA41 LYS 28 HA -0.00 0.01 0.75 -0.75 4.32 4.32 1rikA41 LYS 28 HB2 0.01 0.40 -0.28 -0.04 1.87 1.95 1rikA41 LYS 28 HB3 0.02 -0.01 -0.00 -0.04 1.79 1.76 1rikA41 LYS 28 HG2 0.00 -0.02 -0.07 -0.04 1.46 1.33 1rikA41 LYS 28 HG3 0.00 -0.11 -0.10 -0.04 1.46 1.21 1rikA41 LYS 28 HD2 -0.01 0.25 0.12 -0.04 1.69 2.01 1rikA41 LYS 28 HD3 -0.03 -0.06 -0.04 -0.04 1.68 1.51 1rikA41 LYS 28 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1rikA41 LYS 28 HE3 -0.00 -0.19 0.07 -0.04 2.99 2.83 1rikA41 LYS 29 H 0.00 0.12 0.02 -0.55 8.42 8.01 1rikA41 LYS 29 HA 0.00 0.27 0.75 -0.75 4.32 4.59 1rikA41 LYS 29 HB2 0.00 -0.00 0.05 -0.04 1.87 1.88 1rikA41 LYS 29 HB3 0.00 0.01 0.06 -0.04 1.79 1.82 1rikA41 LYS 29 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 1rikA41 LYS 29 HG3 0.00 0.02 -0.29 -0.04 1.46 1.14 1rikA41 LYS 29 HD2 -0.00 0.00 -0.09 -0.04 1.69 1.56 1rikA41 LYS 29 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1rikA41 LYS 29 HE2 0.00 0.02 -0.05 -0.04 2.99 2.93 1rikA41 LYS 29 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90