============================================================================= 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 -9.158 10.627 7.784 -99.200 -91.000 PHE 3 1.000 -1.791 12.752 -1.283 -99.200 -91.000 PHE 12 1.000 -2.873 6.383 5.062 -99.200 -91.000 HIS 17 0.900 3.554 9.659 7.902 -99.200 -91.000 HIS 21 0.900 -2.241 2.702 2.586 -99.200 -91.000 HIS 25 0.900 -3.336 -2.293 -0.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA50 TYR 1 H -0.44 0.00 -0.01 -0.55 8.29 7.29 1rikA50 TYR 1 HA 0.07 -0.22 -0.14 -0.75 4.56 3.52 1rikA50 TYR 1 HB2 0.01 0.01 0.05 -0.04 3.06 3.08 1rikA50 TYR 1 HB3 0.03 0.06 -0.12 -0.04 2.98 2.91 1rikA50 TYR 1 HD2 -0.02 -0.04 -0.14 -0.04 7.15 6.91 1rikA50 TYR 1 HE2 -0.08 -0.00 0.04 -0.04 6.85 6.76 1rikA50 LYS 2 H 0.24 -0.01 -0.29 -0.55 8.42 7.81 1rikA50 LYS 2 HA 0.04 0.17 0.77 -0.75 4.32 4.54 1rikA50 LYS 2 HB2 0.15 -0.08 0.23 -0.04 1.87 2.14 1rikA50 LYS 2 HB3 0.16 0.01 0.07 -0.04 1.79 1.98 1rikA50 LYS 2 HG2 -0.09 0.01 0.05 -0.04 1.46 1.39 1rikA50 LYS 2 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 1rikA50 LYS 2 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 1rikA50 LYS 2 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1rikA50 LYS 2 HE2 0.11 0.11 0.14 -0.04 2.99 3.32 1rikA50 LYS 2 HE3 0.12 -0.07 0.08 -0.04 2.99 3.08 1rikA50 PHE 3 H 0.45 0.56 0.25 -0.55 8.34 9.04 1rikA50 PHE 3 HA 0.08 0.18 0.67 -0.75 4.62 4.80 1rikA50 PHE 3 HB2 0.16 0.07 0.12 -0.04 3.15 3.46 1rikA50 PHE 3 HB3 0.10 -0.02 0.09 -0.04 3.06 3.19 1rikA50 PHE 3 HD2 0.06 0.07 -0.11 -0.04 7.28 7.25 1rikA50 PHE 3 HE2 0.02 0.01 -0.05 -0.04 7.38 7.33 1rikA50 PHE 3 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 1rikA50 ALA 4 H 0.28 0.23 0.18 -0.55 8.40 8.54 1rikA50 ALA 4 HA 0.24 0.21 0.75 -0.75 4.34 4.79 1rikA50 ALA 4 HB3 0.08 0.04 -0.08 -0.04 1.41 1.41 1rikA50 CYS 5 H 0.21 0.48 0.18 -0.55 8.50 8.83 1rikA50 CYS 5 HA 0.13 0.10 0.66 -0.75 4.58 4.72 1rikA50 CYS 5 HB2 0.50 -0.05 0.07 -0.04 2.97 3.45 1rikA50 CYS 5 HB3 0.20 0.19 0.14 -0.04 2.97 3.46 1rikA50 PRO 6 HA 0.02 0.14 0.43 -0.51 4.44 4.51 1rikA50 PRO 6 HB2 -0.01 0.04 0.02 -0.04 2.28 2.29 1rikA50 PRO 6 HB3 0.01 0.03 0.10 -0.04 2.02 2.13 1rikA50 PRO 6 HG2 -0.03 0.02 0.05 -0.04 2.03 2.03 1rikA50 PRO 6 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1rikA50 PRO 6 HD2 0.01 -0.01 0.26 -0.04 3.68 3.91 1rikA50 PRO 6 HD3 0.04 0.22 0.28 -0.04 3.65 4.15 1rikA50 GLU 7 H -0.05 -0.06 -0.17 -0.55 8.60 7.77 1rikA50 GLU 7 HA -0.08 0.21 0.81 -0.75 4.29 4.47 1rikA50 GLU 7 HB2 -0.40 -0.09 0.11 -0.04 2.09 1.67 1rikA50 GLU 7 HB3 -0.39 0.03 -0.06 -0.04 1.99 1.53 1rikA50 GLU 7 HG2 -0.21 0.03 -0.02 -0.04 2.34 2.09 1rikA50 GLU 7 HG3 -0.11 0.05 0.01 -0.04 2.34 2.24 1rikA50 CYS 8 H -0.01 -0.10 0.02 -0.55 8.50 7.86 1rikA50 CYS 8 HA 0.03 0.28 0.82 -0.75 4.58 4.95 1rikA50 CYS 8 HB2 0.12 0.07 0.10 -0.04 2.97 3.23 1rikA50 CYS 8 HB3 0.24 0.01 -0.00 -0.04 2.97 3.18 1rikA50 PRO 9 HA 0.01 0.22 0.52 -0.51 4.44 4.69 1rikA50 PRO 9 HB2 -0.03 0.01 0.20 -0.04 2.28 2.41 1rikA50 PRO 9 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1rikA50 PRO 9 HG2 -0.02 0.01 0.00 -0.04 2.03 1.98 1rikA50 PRO 9 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 1rikA50 PRO 9 HD2 0.04 0.06 0.10 -0.04 3.68 3.83 1rikA50 PRO 9 HD3 0.03 0.17 0.19 -0.04 3.65 4.01 1rikA50 LYS 10 H 0.09 0.09 -0.56 -0.55 8.42 7.49 1rikA50 LYS 10 HA -0.13 0.17 0.66 -0.75 4.32 4.27 1rikA50 LYS 10 HB2 0.21 -0.05 -0.03 -0.04 1.87 1.96 1rikA50 LYS 10 HB3 0.04 -0.01 0.01 -0.04 1.79 1.79 1rikA50 LYS 10 HG2 -0.03 -0.04 -0.13 -0.04 1.46 1.22 1rikA50 LYS 10 HG3 -0.26 0.00 -0.05 -0.04 1.46 1.11 1rikA50 LYS 10 HD2 -0.12 0.02 -0.04 -0.04 1.69 1.52 1rikA50 LYS 10 HD3 -0.17 -0.02 -0.02 -0.04 1.68 1.43 1rikA50 LYS 10 HE2 -0.21 0.02 0.02 -0.04 2.99 2.78 1rikA50 LYS 10 HE3 -0.09 0.01 -0.12 -0.04 2.99 2.75 1rikA50 ARG 11 H -0.39 0.20 0.15 -0.55 8.46 7.86 1rikA50 ARG 11 HA 0.27 0.21 0.71 -0.75 4.34 4.78 1rikA50 ARG 11 HB2 -0.03 -0.05 -0.08 -0.04 1.90 1.70 1rikA50 ARG 11 HB3 -0.08 0.13 -0.06 -0.04 1.80 1.74 1rikA50 ARG 11 HG2 -0.88 -0.10 0.14 -0.04 1.67 0.79 1rikA50 ARG 11 HG3 -1.53 -0.01 -0.03 -0.04 1.67 0.06 1rikA50 ARG 11 HD2 -0.21 0.09 -0.30 -0.04 3.22 2.75 1rikA50 ARG 11 HD3 -0.34 0.05 -0.00 -0.04 3.22 2.89 1rikA50 PHE 12 H 0.57 0.40 0.04 -0.55 8.34 8.80 1rikA50 PHE 12 HA 0.25 0.19 0.94 -0.75 4.62 5.25 1rikA50 PHE 12 HB2 0.16 0.12 0.05 -0.04 3.15 3.45 1rikA50 PHE 12 HB3 0.17 -0.11 0.07 -0.04 3.06 3.14 1rikA50 PHE 12 HD2 0.16 -0.04 -0.27 -0.04 7.28 7.08 1rikA50 PHE 12 HE2 0.01 0.01 -0.18 -0.04 7.38 7.18 1rikA50 PHE 12 HZ -0.45 0.04 -0.06 -0.04 7.32 6.81 1rikA50 MET 13 H 0.25 0.22 0.20 -0.55 8.47 8.59 1rikA50 MET 13 HA 0.20 -0.03 0.56 -0.75 4.52 4.49 1rikA50 MET 13 HB2 0.07 0.08 0.09 -0.04 2.15 2.35 1rikA50 MET 13 HB3 0.05 0.06 0.14 -0.04 2.03 2.24 1rikA50 MET 13 HG2 0.11 -0.18 0.10 -0.04 2.63 2.62 1rikA50 MET 13 HG3 0.04 0.06 -0.01 -0.04 2.56 2.61 1rikA50 MET 13 HE3 -0.03 0.02 0.03 -0.04 2.10 2.08 1rikA50 ARG 14 H 0.21 -0.02 -0.12 -0.55 8.46 7.98 1rikA50 ARG 14 HA 0.07 0.28 0.81 -0.75 4.34 4.75 1rikA50 ARG 14 HB2 -0.02 -0.03 0.08 -0.04 1.90 1.89 1rikA50 ARG 14 HB3 -0.11 -0.19 0.10 -0.04 1.80 1.56 1rikA50 ARG 14 HG2 -0.20 0.05 0.04 -0.04 1.67 1.52 1rikA50 ARG 14 HG3 -0.03 0.13 -0.05 -0.04 1.67 1.67 1rikA50 ARG 14 HD2 -0.05 0.08 -0.04 -0.04 3.22 3.17 1rikA50 ARG 14 HD3 -0.03 -0.10 0.03 -0.04 3.22 3.07 1rikA50 SER 15 H -0.16 0.16 0.19 -0.55 8.46 8.10 1rikA50 SER 15 HA -1.27 0.22 0.71 -0.75 4.49 3.39 1rikA50 SER 15 HB2 -1.10 0.10 0.07 -0.04 3.95 2.99 1rikA50 SER 15 HB3 -0.36 0.04 0.13 -0.04 3.93 3.70 1rikA50 ASP 16 H -0.15 0.07 0.12 -0.55 8.40 7.89 1rikA50 ASP 16 HA -0.11 0.18 0.45 -0.75 4.63 4.39 1rikA50 ASP 16 HB2 -0.06 -0.01 0.15 -0.04 2.71 2.75 1rikA50 ASP 16 HB3 0.02 0.04 -0.02 -0.04 2.70 2.70 1rikA50 HIS 17 H 0.03 -0.00 -0.21 -0.55 8.41 7.69 1rikA50 HIS 17 HA -0.05 0.16 0.36 -0.75 4.63 4.34 1rikA50 HIS 17 HB2 0.04 -0.14 0.03 -0.04 3.26 3.15 1rikA50 HIS 17 HB3 0.13 0.08 -0.09 -0.04 3.20 3.28 1rikA50 HIS 17 HD2 -0.01 -0.03 -0.07 -0.04 6.97 6.82 1rikA50 HIS 17 HE1 0.04 0.05 0.00 -0.04 7.75 7.80 1rikA50 LEU 18 H -0.14 0.14 -0.42 -0.55 8.37 7.40 1rikA50 LEU 18 HA -1.73 0.05 0.29 -0.75 4.35 2.21 1rikA50 LEU 18 HB2 -0.16 0.04 0.05 -0.04 1.64 1.52 1rikA50 LEU 18 HB3 -0.32 0.12 0.04 -0.04 1.64 1.45 1rikA50 LEU 18 HG -0.59 -0.05 -0.16 -0.04 1.64 0.80 1rikA50 LEU 18 HD13 0.45 0.04 -0.28 -0.04 0.93 1.10 1rikA50 LEU 18 HD23 -0.14 0.02 -0.33 -0.04 0.89 0.40 1rikA50 THR 19 H -0.27 0.40 -0.33 -0.55 8.28 7.53 1rikA50 THR 19 HA -0.27 0.02 0.37 -0.75 4.39 3.75 1rikA50 THR 19 HB -0.15 0.06 0.14 -0.04 4.32 4.33 1rikA50 THR 19 HG23 -0.11 -0.01 -0.06 -0.04 1.22 1.01 1rikA50 LEU 20 H -0.16 0.36 -0.43 -0.55 8.37 7.60 1rikA50 LEU 20 HA -0.09 0.03 0.39 -0.75 4.35 3.92 1rikA50 LEU 20 HB2 -0.07 0.04 0.14 -0.04 1.64 1.71 1rikA50 LEU 20 HB3 -0.10 0.13 0.12 -0.04 1.64 1.76 1rikA50 LEU 20 HG -0.06 -0.01 0.09 -0.04 1.64 1.62 1rikA50 LEU 20 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.82 1rikA50 LEU 20 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 1rikA50 HIS 21 H -0.18 0.35 -0.33 -0.55 8.41 7.71 1rikA50 HIS 21 HA -0.07 0.05 0.47 -0.75 4.63 4.33 1rikA50 HIS 21 HB2 0.06 -0.04 0.06 -0.04 3.26 3.31 1rikA50 HIS 21 HB3 -0.40 0.06 0.16 -0.04 3.20 2.98 1rikA50 HIS 21 HD2 -0.10 -0.06 -0.58 -0.04 6.97 6.18 1rikA50 HIS 21 HE1 0.17 -0.05 -0.09 -0.04 7.75 7.74 1rikA50 ILE 22 H -0.73 0.43 -0.07 -0.55 8.25 7.33 1rikA50 ILE 22 HA -0.18 -0.02 0.37 -0.75 4.18 3.59 1rikA50 ILE 22 HB -0.21 0.13 0.05 -0.04 1.89 1.81 1rikA50 ILE 22 HG12 -0.43 -0.09 0.03 -0.04 1.49 0.96 1rikA50 ILE 22 HG13 -1.33 0.15 0.10 -0.04 1.21 0.08 1rikA50 ILE 22 HG23 0.06 -0.03 0.11 -0.04 0.93 1.02 1rikA50 ILE 22 HD13 -0.23 -0.01 -0.13 -0.04 0.88 0.47 1rikA50 LEU 23 H -0.12 0.28 -0.99 -0.55 8.37 6.99 1rikA50 LEU 23 HA -0.05 0.01 0.36 -0.75 4.35 3.92 1rikA50 LEU 23 HB2 -0.06 0.41 0.16 -0.04 1.64 2.11 1rikA50 LEU 23 HB3 -0.04 -0.04 -0.03 -0.04 1.64 1.50 1rikA50 LEU 23 HG -0.06 -0.01 0.03 -0.04 1.64 1.56 1rikA50 LEU 23 HD13 -0.05 -0.01 0.07 -0.04 0.93 0.90 1rikA50 LEU 23 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 1rikA50 LEU 24 H -0.08 0.45 -0.14 -0.55 8.37 8.06 1rikA50 LEU 24 HA -0.04 0.06 0.43 -0.75 4.35 4.04 1rikA50 LEU 24 HB2 -0.11 0.02 -0.05 -0.04 1.64 1.46 1rikA50 LEU 24 HB3 -0.05 -0.03 0.11 -0.04 1.64 1.62 1rikA50 LEU 24 HG -0.06 0.25 0.24 -0.04 1.64 2.03 1rikA50 LEU 24 HD13 -0.40 -0.09 -0.03 -0.04 0.93 0.38 1rikA50 LEU 24 HD23 -0.04 -0.03 0.03 -0.04 0.89 0.80 1rikA50 HIS 25 H -0.14 0.14 -0.34 -0.55 8.41 7.53 1rikA50 HIS 25 HA 0.02 0.04 0.31 -0.75 4.63 4.25 1rikA50 HIS 25 HB2 -0.02 0.21 0.16 -0.04 3.26 3.56 1rikA50 HIS 25 HB3 0.00 -0.02 -0.03 -0.04 3.20 3.12 1rikA50 HIS 25 HD2 0.00 -0.04 0.07 -0.04 6.97 6.95 1rikA50 HIS 25 HE1 0.08 0.02 -0.06 -0.04 7.75 7.74 1rikA50 GLU 26 H 0.05 0.30 -0.19 -0.55 8.60 8.21 1rikA50 GLU 26 HA 0.03 -0.00 0.37 -0.75 4.29 3.93 1rikA50 GLU 26 HB2 -0.00 0.15 0.17 -0.04 2.09 2.37 1rikA50 GLU 26 HB3 0.00 -0.04 -0.01 -0.04 1.99 1.89 1rikA50 GLU 26 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1rikA50 GLU 26 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 1rikA50 ASN 27 H 0.01 0.35 -0.23 -0.55 8.53 8.11 1rikA50 ASN 27 HA 0.01 0.01 0.57 -0.75 4.76 4.59 1rikA50 ASN 27 HB2 -0.01 -0.04 0.10 -0.04 2.88 2.90 1rikA50 ASN 27 HB3 -0.01 0.04 0.23 -0.04 2.79 3.02 1rikA50 ASN 27 HD21 -0.00 0.02 0.03 -0.04 7.03 7.03 1rikA50 ASN 27 HD22 -0.00 -0.06 -0.05 -0.04 7.74 7.59 1rikA50 LYS 28 H 0.01 0.37 0.30 -0.55 8.42 8.55 1rikA50 LYS 28 HA 0.02 0.04 0.60 -0.75 4.32 4.22 1rikA50 LYS 28 HB2 0.04 0.27 -0.32 -0.04 1.87 1.82 1rikA50 LYS 28 HB3 0.03 0.03 -0.08 -0.04 1.79 1.73 1rikA50 LYS 28 HG2 0.03 -0.11 0.07 -0.04 1.46 1.41 1rikA50 LYS 28 HG3 0.03 0.05 0.16 -0.04 1.46 1.66 1rikA50 LYS 28 HD2 0.09 0.20 -0.03 -0.04 1.69 1.91 1rikA50 LYS 28 HD3 0.06 -0.07 -0.01 -0.04 1.68 1.62 1rikA50 LYS 28 HE2 0.06 -0.08 -0.00 -0.04 2.99 2.92 1rikA50 LYS 28 HE3 0.04 0.07 -0.00 -0.04 2.99 3.06 1rikA50 LYS 29 H 0.01 0.11 0.06 -0.55 8.42 8.05 1rikA50 LYS 29 HA 0.01 0.13 0.31 -0.75 4.32 4.01 1rikA50 LYS 29 HB2 0.01 0.02 0.08 -0.04 1.87 1.93 1rikA50 LYS 29 HB3 0.01 0.01 0.07 -0.04 1.79 1.83 1rikA50 LYS 29 HG2 0.01 0.00 0.09 -0.04 1.46 1.52 1rikA50 LYS 29 HG3 0.01 0.02 0.05 -0.04 1.46 1.51 1rikA50 LYS 29 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 1rikA50 LYS 29 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1rikA50 LYS 29 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 1rikA50 LYS 29 HE3 0.01 0.01 0.03 -0.04 2.99 3.00