============================================================================= 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 -10.650 14.139 6.316 -99.200 -91.000 PHE 3 1.000 -2.744 12.432 -2.102 -99.200 -91.000 PHE 12 1.000 -2.834 6.360 4.999 -99.200 -91.000 HIS 17 0.900 4.410 9.926 7.576 -99.200 -91.000 HIS 21 0.900 -2.212 2.863 2.487 -99.200 -91.000 HIS 25 0.900 -3.365 -2.197 -0.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA8 TYR 1 H -0.15 0.00 -0.08 -0.55 8.29 7.51 1rikA8 TYR 1 HA 0.06 -0.15 -0.21 -0.75 4.56 3.51 1rikA8 TYR 1 HB2 0.01 0.05 0.05 -0.04 3.06 3.13 1rikA8 TYR 1 HB3 -0.01 -0.02 -0.04 -0.04 2.98 2.86 1rikA8 TYR 1 HD2 0.00 -0.00 -0.02 -0.04 7.15 7.09 1rikA8 TYR 1 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.77 1rikA8 LYS 2 H -0.03 0.19 0.05 -0.55 8.42 8.08 1rikA8 LYS 2 HA -0.24 0.10 0.53 -0.75 4.32 3.95 1rikA8 LYS 2 HB2 -0.17 -0.06 0.14 -0.04 1.87 1.74 1rikA8 LYS 2 HB3 -0.09 0.01 0.12 -0.04 1.79 1.79 1rikA8 LYS 2 HG2 -0.20 -0.02 0.01 -0.04 1.46 1.20 1rikA8 LYS 2 HG3 -0.32 0.02 -0.06 -0.04 1.46 1.06 1rikA8 LYS 2 HD2 -0.19 0.02 0.05 -0.04 1.69 1.54 1rikA8 LYS 2 HD3 -0.25 -0.01 0.04 -0.04 1.68 1.41 1rikA8 LYS 2 HE2 -0.14 -0.02 0.02 -0.04 2.99 2.81 1rikA8 LYS 2 HE3 -0.13 -0.01 0.01 -0.04 2.99 2.82 1rikA8 PHE 3 H 0.23 0.21 0.10 -0.55 8.34 8.32 1rikA8 PHE 3 HA 0.05 0.18 0.66 -0.75 4.62 4.76 1rikA8 PHE 3 HB2 0.11 0.01 0.07 -0.04 3.15 3.31 1rikA8 PHE 3 HB3 0.09 0.00 -0.01 -0.04 3.06 3.10 1rikA8 PHE 3 HD2 0.03 0.02 -0.04 -0.04 7.28 7.26 1rikA8 PHE 3 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 1rikA8 PHE 3 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.25 1rikA8 ALA 4 H 0.38 0.19 0.14 -0.55 8.40 8.55 1rikA8 ALA 4 HA 0.26 0.38 0.77 -0.75 4.34 4.99 1rikA8 ALA 4 HB3 0.13 0.04 -0.08 -0.04 1.41 1.45 1rikA8 CYS 5 H 0.25 0.31 0.16 -0.55 8.50 8.68 1rikA8 CYS 5 HA 0.11 0.08 0.55 -0.75 4.58 4.56 1rikA8 CYS 5 HB2 0.52 -0.04 0.09 -0.04 2.97 3.50 1rikA8 CYS 5 HB3 0.23 0.14 0.18 -0.04 2.97 3.48 1rikA8 PRO 6 HA 0.02 0.13 0.41 -0.51 4.44 4.49 1rikA8 PRO 6 HB2 -0.02 0.04 0.03 -0.04 2.28 2.28 1rikA8 PRO 6 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1rikA8 PRO 6 HG2 -0.07 0.02 0.06 -0.04 2.03 2.00 1rikA8 PRO 6 HG3 -0.03 0.04 0.09 -0.04 2.03 2.09 1rikA8 PRO 6 HD2 -0.03 -0.00 0.26 -0.04 3.68 3.87 1rikA8 PRO 6 HD3 0.01 0.20 0.27 -0.04 3.65 4.09 1rikA8 GLU 7 H -0.08 -0.07 -0.25 -0.55 8.60 7.65 1rikA8 GLU 7 HA -0.07 0.22 0.84 -0.75 4.29 4.52 1rikA8 GLU 7 HB2 -0.32 -0.02 0.02 -0.04 2.09 1.73 1rikA8 GLU 7 HB3 -0.72 -0.07 0.05 -0.04 1.99 1.21 1rikA8 GLU 7 HG2 -0.14 -0.01 -0.09 -0.04 2.34 2.06 1rikA8 GLU 7 HG3 -0.10 0.04 0.06 -0.04 2.34 2.30 1rikA8 CYS 8 H 0.02 -0.10 0.02 -0.55 8.50 7.88 1rikA8 CYS 8 HA 0.08 0.28 0.86 -0.75 4.58 5.05 1rikA8 CYS 8 HB2 0.15 0.07 0.10 -0.04 2.97 3.24 1rikA8 CYS 8 HB3 0.32 0.02 -0.03 -0.04 2.97 3.24 1rikA8 PRO 9 HA 0.08 0.22 0.54 -0.51 4.44 4.77 1rikA8 PRO 9 HB2 0.03 0.01 0.21 -0.04 2.28 2.49 1rikA8 PRO 9 HB3 0.04 0.06 0.07 -0.04 2.02 2.15 1rikA8 PRO 9 HG2 0.03 0.01 0.01 -0.04 2.03 2.03 1rikA8 PRO 9 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1rikA8 PRO 9 HD2 0.07 0.06 0.09 -0.04 3.68 3.86 1rikA8 PRO 9 HD3 0.06 0.17 0.20 -0.04 3.65 4.04 1rikA8 LYS 10 H 0.16 0.09 -0.53 -0.55 8.42 7.58 1rikA8 LYS 10 HA -0.02 0.16 0.61 -0.75 4.32 4.32 1rikA8 LYS 10 HB2 0.28 -0.06 -0.02 -0.04 1.87 2.03 1rikA8 LYS 10 HB3 0.07 0.00 0.01 -0.04 1.79 1.83 1rikA8 LYS 10 HG2 0.03 -0.05 -0.11 -0.04 1.46 1.29 1rikA8 LYS 10 HG3 -0.22 -0.00 -0.05 -0.04 1.46 1.14 1rikA8 LYS 10 HD2 -0.16 -0.01 -0.01 -0.04 1.69 1.47 1rikA8 LYS 10 HD3 -0.09 0.05 -0.04 -0.04 1.68 1.56 1rikA8 LYS 10 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1rikA8 LYS 10 HE3 -0.08 -0.00 -0.04 -0.04 2.99 2.83 1rikA8 ARG 11 H -0.24 0.19 0.16 -0.55 8.46 8.01 1rikA8 ARG 11 HA 0.33 0.30 0.71 -0.75 4.34 4.93 1rikA8 ARG 11 HB2 0.21 -0.05 0.01 -0.04 1.90 2.03 1rikA8 ARG 11 HB3 0.14 0.15 -0.12 -0.04 1.80 1.93 1rikA8 ARG 11 HG2 -0.08 -0.10 0.16 -0.04 1.67 1.61 1rikA8 ARG 11 HG3 0.07 -0.06 0.00 -0.04 1.67 1.63 1rikA8 ARG 11 HD2 0.08 0.07 -0.02 -0.04 3.22 3.31 1rikA8 ARG 11 HD3 0.02 0.11 -0.05 -0.04 3.22 3.25 1rikA8 PHE 12 H 0.51 0.29 0.08 -0.55 8.34 8.66 1rikA8 PHE 12 HA 0.12 0.22 0.90 -0.75 4.62 5.11 1rikA8 PHE 12 HB2 0.14 0.09 0.01 -0.04 3.15 3.35 1rikA8 PHE 12 HB3 0.12 -0.16 0.10 -0.04 3.06 3.08 1rikA8 PHE 12 HD2 0.14 -0.04 -0.27 -0.04 7.28 7.06 1rikA8 PHE 12 HE2 -0.00 0.00 -0.17 -0.04 7.38 7.17 1rikA8 PHE 12 HZ -0.56 0.03 -0.06 -0.04 7.32 6.69 1rikA8 MET 13 H 0.21 0.15 0.20 -0.55 8.47 8.49 1rikA8 MET 13 HA 0.10 0.07 0.72 -0.75 4.52 4.66 1rikA8 MET 13 HB2 0.09 -0.02 0.14 -0.04 2.15 2.32 1rikA8 MET 13 HB3 0.05 0.04 0.08 -0.04 2.03 2.16 1rikA8 MET 13 HG2 0.08 0.03 -0.02 -0.04 2.63 2.68 1rikA8 MET 13 HG3 0.09 0.04 0.05 -0.04 2.56 2.69 1rikA8 MET 13 HE3 0.05 0.01 0.02 -0.04 2.10 2.13 1rikA8 ARG 14 H 0.18 -0.02 0.04 -0.55 8.46 8.10 1rikA8 ARG 14 HA 0.02 0.28 0.82 -0.75 4.34 4.71 1rikA8 ARG 14 HB2 -0.03 -0.01 0.11 -0.04 1.90 1.93 1rikA8 ARG 14 HB3 -0.16 -0.25 0.11 -0.04 1.80 1.46 1rikA8 ARG 14 HG2 -0.57 0.06 0.04 -0.04 1.67 1.15 1rikA8 ARG 14 HG3 -0.16 0.08 0.06 -0.04 1.67 1.61 1rikA8 ARG 14 HD2 -0.06 0.11 -0.04 -0.04 3.22 3.18 1rikA8 ARG 14 HD3 -0.00 -0.03 -0.43 -0.04 3.22 2.72 1rikA8 SER 15 H -0.02 0.16 0.19 -0.55 8.46 8.24 1rikA8 SER 15 HA -0.25 0.24 0.74 -0.75 4.49 4.47 1rikA8 SER 15 HB2 -0.19 0.10 0.07 -0.04 3.95 3.89 1rikA8 SER 15 HB3 0.01 0.03 0.12 -0.04 3.93 4.06 1rikA8 ASP 16 H -0.05 0.05 0.14 -0.55 8.40 7.99 1rikA8 ASP 16 HA -0.06 0.21 0.52 -0.75 4.63 4.55 1rikA8 ASP 16 HB2 0.02 0.11 0.05 -0.04 2.71 2.85 1rikA8 ASP 16 HB3 -0.01 0.04 0.11 -0.04 2.70 2.80 1rikA8 HIS 17 H 0.07 -0.02 -0.16 -0.55 8.41 7.76 1rikA8 HIS 17 HA -0.02 0.19 0.41 -0.75 4.63 4.45 1rikA8 HIS 17 HB2 0.07 -0.14 0.04 -0.04 3.26 3.19 1rikA8 HIS 17 HB3 0.11 0.10 -0.05 -0.04 3.20 3.32 1rikA8 HIS 17 HD2 0.00 -0.06 -0.12 -0.04 6.97 6.76 1rikA8 HIS 17 HE1 0.04 0.06 0.01 -0.04 7.75 7.80 1rikA8 LEU 18 H -0.05 0.08 -0.47 -0.55 8.37 7.38 1rikA8 LEU 18 HA -1.34 0.06 0.30 -0.75 4.35 2.62 1rikA8 LEU 18 HB2 -0.12 0.09 0.04 -0.04 1.64 1.62 1rikA8 LEU 18 HB3 -0.30 0.10 0.02 -0.04 1.64 1.42 1rikA8 LEU 18 HG -0.99 -0.04 -0.14 -0.04 1.64 0.43 1rikA8 LEU 18 HD13 0.36 -0.02 -0.16 -0.04 0.93 1.07 1rikA8 LEU 18 HD23 -0.22 0.01 -0.31 -0.04 0.89 0.34 1rikA8 THR 19 H -0.23 0.34 -0.35 -0.55 8.28 7.49 1rikA8 THR 19 HA -0.29 0.03 0.35 -0.75 4.39 3.73 1rikA8 THR 19 HB -0.13 0.06 0.11 -0.04 4.32 4.31 1rikA8 THR 19 HG23 -0.12 -0.00 -0.05 -0.04 1.22 1.01 1rikA8 LEU 20 H -0.12 0.23 -0.57 -0.55 8.37 7.36 1rikA8 LEU 20 HA -0.07 0.03 0.37 -0.75 4.35 3.93 1rikA8 LEU 20 HB2 -0.04 0.10 0.20 -0.04 1.64 1.85 1rikA8 LEU 20 HB3 -0.05 0.11 0.12 -0.04 1.64 1.78 1rikA8 LEU 20 HG -0.07 -0.05 0.01 -0.04 1.64 1.49 1rikA8 LEU 20 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 1rikA8 LEU 20 HD23 -0.04 -0.00 0.03 -0.04 0.89 0.84 1rikA8 HIS 21 H -0.12 0.38 -0.25 -0.55 8.41 7.88 1rikA8 HIS 21 HA -0.04 0.04 0.40 -0.75 4.63 4.27 1rikA8 HIS 21 HB2 0.12 -0.04 0.06 -0.04 3.26 3.36 1rikA8 HIS 21 HB3 -0.41 0.07 0.18 -0.04 3.20 3.00 1rikA8 HIS 21 HD2 -0.03 -0.06 -0.60 -0.04 6.97 6.23 1rikA8 HIS 21 HE1 0.17 -0.05 -0.08 -0.04 7.75 7.75 1rikA8 ILE 22 H -0.73 0.41 -0.14 -0.55 8.25 7.23 1rikA8 ILE 22 HA -0.17 -0.04 0.35 -0.75 4.18 3.56 1rikA8 ILE 22 HB -0.24 0.16 0.07 -0.04 1.89 1.84 1rikA8 ILE 22 HG12 -0.48 -0.10 0.04 -0.04 1.49 0.91 1rikA8 ILE 22 HG13 -1.39 0.12 0.09 -0.04 1.21 -0.02 1rikA8 ILE 22 HG23 0.00 -0.03 0.09 -0.04 0.93 0.95 1rikA8 ILE 22 HD13 -0.29 -0.01 -0.13 -0.04 0.88 0.42 1rikA8 LEU 23 H -0.11 0.37 -0.82 -0.55 8.37 7.28 1rikA8 LEU 23 HA -0.03 -0.02 0.39 -0.75 4.35 3.93 1rikA8 LEU 23 HB2 -0.05 0.42 0.19 -0.04 1.64 2.17 1rikA8 LEU 23 HB3 -0.03 0.01 0.02 -0.04 1.64 1.60 1rikA8 LEU 23 HG -0.03 -0.06 0.07 -0.04 1.64 1.57 1rikA8 LEU 23 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.84 1rikA8 LEU 23 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 1rikA8 LEU 24 H -0.06 0.58 -0.21 -0.55 8.37 8.14 1rikA8 LEU 24 HA -0.05 0.09 0.33 -0.75 4.35 3.97 1rikA8 LEU 24 HB2 -0.28 -0.08 0.04 -0.04 1.64 1.29 1rikA8 LEU 24 HB3 -0.10 -0.04 -0.01 -0.04 1.64 1.44 1rikA8 LEU 24 HG -0.01 0.11 0.20 -0.04 1.64 1.90 1rikA8 LEU 24 HD13 0.06 -0.07 0.03 -0.04 0.93 0.91 1rikA8 LEU 24 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1rikA8 HIS 25 H -0.21 0.18 -0.21 -0.55 8.41 7.62 1rikA8 HIS 25 HA 0.02 0.01 0.31 -0.75 4.63 4.21 1rikA8 HIS 25 HB2 -0.01 0.14 0.10 -0.04 3.26 3.45 1rikA8 HIS 25 HB3 0.01 -0.02 0.02 -0.04 3.20 3.17 1rikA8 HIS 25 HD2 -0.03 0.01 0.14 -0.04 6.97 7.04 1rikA8 HIS 25 HE1 0.10 0.01 -0.07 -0.04 7.75 7.74 1rikA8 GLU 26 H 0.05 0.20 -0.36 -0.55 8.60 7.95 1rikA8 GLU 26 HA 0.03 -0.02 0.43 -0.75 4.29 3.97 1rikA8 GLU 26 HB2 0.01 -0.04 0.14 -0.04 2.09 2.17 1rikA8 GLU 26 HB3 0.00 0.07 0.16 -0.04 1.99 2.18 1rikA8 GLU 26 HG2 -0.00 -0.04 -0.00 -0.04 2.34 2.25 1rikA8 GLU 26 HG3 0.00 -0.01 -0.03 -0.04 2.34 2.27 1rikA8 ASN 27 H 0.00 0.58 0.11 -0.55 8.53 8.67 1rikA8 ASN 27 HA 0.01 0.07 0.37 -0.75 4.76 4.46 1rikA8 ASN 27 HB2 0.00 -0.16 0.06 -0.04 2.88 2.74 1rikA8 ASN 27 HB3 0.00 0.22 0.01 -0.04 2.79 2.99 1rikA8 ASN 27 HD21 0.00 0.08 -0.40 -0.04 7.03 6.67 1rikA8 ASN 27 HD22 -0.00 -0.03 -0.13 -0.04 7.74 7.53 1rikA8 LYS 28 H -0.00 0.07 0.13 -0.55 8.42 8.06 1rikA8 LYS 28 HA -0.01 0.21 0.87 -0.75 4.32 4.64 1rikA8 LYS 28 HB2 -0.00 -0.03 0.16 -0.04 1.87 1.96 1rikA8 LYS 28 HB3 -0.01 -0.00 -0.02 -0.04 1.79 1.72 1rikA8 LYS 28 HG2 -0.01 0.01 0.02 -0.04 1.46 1.43 1rikA8 LYS 28 HG3 -0.01 0.07 -0.08 -0.04 1.46 1.40 1rikA8 LYS 28 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.65 1rikA8 LYS 28 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1rikA8 LYS 28 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1rikA8 LYS 28 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1rikA8 LYS 29 H -0.00 0.16 0.07 -0.55 8.42 8.09 1rikA8 LYS 29 HA -0.00 0.22 0.43 -0.75 4.32 4.21 1rikA8 LYS 29 HB2 -0.00 0.01 0.05 -0.04 1.87 1.89 1rikA8 LYS 29 HB3 -0.00 0.13 -0.11 -0.04 1.79 1.76 1rikA8 LYS 29 HG2 -0.00 -0.08 -0.11 -0.04 1.46 1.23 1rikA8 LYS 29 HG3 -0.00 0.01 0.03 -0.04 1.46 1.45 1rikA8 LYS 29 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.63 1rikA8 LYS 29 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1rikA8 LYS 29 HE2 -0.00 0.05 -0.09 -0.04 2.99 2.90 1rikA8 LYS 29 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.87