============================================================================= 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 -10.852 11.341 1.914 -99.200 -91.000 PHE 3 1.000 -2.648 12.590 -2.103 -99.200 -91.000 PHE 12 1.000 -2.912 6.351 4.948 -99.200 -91.000 HIS 17 0.900 4.708 9.851 7.625 -99.200 -91.000 HIS 21 0.900 -2.213 2.885 2.459 -99.200 -91.000 HIS 25 0.900 -3.190 -2.308 -0.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA31 TYR 1 H -0.15 0.00 0.10 -0.55 8.29 7.69 1rikA31 TYR 1 HA 0.01 -0.14 0.09 -0.75 4.56 3.77 1rikA31 TYR 1 HB2 0.03 -0.10 -0.10 -0.04 3.06 2.86 1rikA31 TYR 1 HB3 -0.00 -0.01 -0.03 -0.04 2.98 2.89 1rikA31 TYR 1 HD2 0.03 0.02 -0.33 -0.04 7.15 6.83 1rikA31 TYR 1 HE2 0.02 -0.02 -0.22 -0.04 6.85 6.59 1rikA31 LYS 2 H 0.19 0.01 -0.09 -0.55 8.42 7.98 1rikA31 LYS 2 HA -0.17 0.18 0.78 -0.75 4.32 4.36 1rikA31 LYS 2 HB2 0.01 -0.04 0.09 -0.04 1.87 1.90 1rikA31 LYS 2 HB3 0.15 0.04 0.28 -0.04 1.79 2.22 1rikA31 LYS 2 HG2 -0.12 -0.02 -0.10 -0.04 1.46 1.18 1rikA31 LYS 2 HG3 -0.29 0.02 -0.03 -0.04 1.46 1.12 1rikA31 LYS 2 HD2 -0.08 -0.01 0.01 -0.04 1.69 1.56 1rikA31 LYS 2 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.64 1rikA31 LYS 2 HE2 0.17 0.09 0.01 -0.04 2.99 3.22 1rikA31 LYS 2 HE3 0.08 -0.07 0.00 -0.04 2.99 2.97 1rikA31 PHE 3 H 0.36 0.38 0.24 -0.55 8.34 8.77 1rikA31 PHE 3 HA 0.18 0.23 0.85 -0.75 4.62 5.13 1rikA31 PHE 3 HB2 0.17 0.14 0.13 -0.04 3.15 3.55 1rikA31 PHE 3 HB3 0.15 -0.01 0.02 -0.04 3.06 3.18 1rikA31 PHE 3 HD2 0.08 0.03 -0.06 -0.04 7.28 7.28 1rikA31 PHE 3 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.32 1rikA31 PHE 3 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 1rikA31 ALA 4 H 0.44 0.24 0.16 -0.55 8.40 8.69 1rikA31 ALA 4 HA 0.24 0.26 0.82 -0.75 4.34 4.90 1rikA31 ALA 4 HB3 0.11 0.03 -0.11 -0.04 1.41 1.39 1rikA31 CYS 5 H 0.23 0.40 0.18 -0.55 8.50 8.77 1rikA31 CYS 5 HA 0.15 0.07 0.52 -0.75 4.58 4.56 1rikA31 CYS 5 HB2 0.53 -0.04 0.10 -0.04 2.97 3.53 1rikA31 CYS 5 HB3 0.20 0.18 0.16 -0.04 2.97 3.47 1rikA31 PRO 6 HA 0.04 0.13 0.42 -0.51 4.44 4.52 1rikA31 PRO 6 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 1rikA31 PRO 6 HB3 0.03 0.04 0.13 -0.04 2.02 2.17 1rikA31 PRO 6 HG2 -0.02 0.01 0.06 -0.04 2.03 2.05 1rikA31 PRO 6 HG3 0.00 0.04 0.09 -0.04 2.03 2.13 1rikA31 PRO 6 HD2 0.03 -0.01 0.27 -0.04 3.68 3.93 1rikA31 PRO 6 HD3 0.05 0.20 0.27 -0.04 3.65 4.13 1rikA31 GLU 7 H -0.03 -0.07 -0.21 -0.55 8.60 7.75 1rikA31 GLU 7 HA -0.07 0.22 0.84 -0.75 4.29 4.53 1rikA31 GLU 7 HB2 -0.18 0.00 0.01 -0.04 2.09 1.88 1rikA31 GLU 7 HB3 -0.47 -0.10 0.09 -0.04 1.99 1.47 1rikA31 GLU 7 HG2 -0.12 0.04 0.00 -0.04 2.34 2.21 1rikA31 GLU 7 HG3 -0.16 0.01 -0.01 -0.04 2.34 2.15 1rikA31 CYS 8 H -0.02 -0.10 0.03 -0.55 8.50 7.85 1rikA31 CYS 8 HA 0.01 0.28 0.82 -0.75 4.58 4.93 1rikA31 CYS 8 HB2 0.10 0.07 0.10 -0.04 2.97 3.19 1rikA31 CYS 8 HB3 0.12 0.02 -0.00 -0.04 2.97 3.06 1rikA31 PRO 9 HA -0.02 0.22 0.51 -0.51 4.44 4.64 1rikA31 PRO 9 HB2 -0.05 0.01 0.20 -0.04 2.28 2.40 1rikA31 PRO 9 HB3 -0.02 0.06 0.07 -0.04 2.02 2.08 1rikA31 PRO 9 HG2 -0.02 0.01 0.01 -0.04 2.03 1.98 1rikA31 PRO 9 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1rikA31 PRO 9 HD2 0.03 0.06 0.10 -0.04 3.68 3.82 1rikA31 PRO 9 HD3 0.01 0.17 0.19 -0.04 3.65 3.99 1rikA31 LYS 10 H 0.07 0.12 -0.55 -0.55 8.42 7.51 1rikA31 LYS 10 HA -0.13 0.16 0.66 -0.75 4.32 4.26 1rikA31 LYS 10 HB2 0.17 -0.07 -0.01 -0.04 1.87 1.93 1rikA31 LYS 10 HB3 -0.03 0.01 0.01 -0.04 1.79 1.75 1rikA31 LYS 10 HG2 -0.02 -0.05 -0.12 -0.04 1.46 1.23 1rikA31 LYS 10 HG3 -0.25 -0.00 -0.05 -0.04 1.46 1.12 1rikA31 LYS 10 HD2 -0.18 -0.00 -0.00 -0.04 1.69 1.46 1rikA31 LYS 10 HD3 -0.11 0.05 -0.05 -0.04 1.68 1.52 1rikA31 LYS 10 HE2 -0.11 -0.01 -0.04 -0.04 2.99 2.79 1rikA31 LYS 10 HE3 -0.06 0.02 -0.02 -0.04 2.99 2.89 1rikA31 ARG 11 H -0.40 0.21 0.18 -0.55 8.46 7.90 1rikA31 ARG 11 HA 0.19 0.31 0.90 -0.75 4.34 4.98 1rikA31 ARG 11 HB2 -0.17 -0.06 0.06 -0.04 1.90 1.69 1rikA31 ARG 11 HB3 -0.07 0.02 0.04 -0.04 1.80 1.75 1rikA31 ARG 11 HG2 -0.71 0.10 -0.17 -0.04 1.67 0.85 1rikA31 ARG 11 HG3 -0.28 -0.04 -0.66 -0.04 1.67 0.64 1rikA31 ARG 11 HD2 -0.59 -0.05 -0.07 -0.04 3.22 2.47 1rikA31 ARG 11 HD3 -0.74 0.03 -0.10 -0.04 3.22 2.37 1rikA31 PHE 12 H 0.51 0.46 0.15 -0.55 8.34 8.91 1rikA31 PHE 12 HA 0.10 0.17 0.87 -0.75 4.62 5.00 1rikA31 PHE 12 HB2 0.16 0.12 0.03 -0.04 3.15 3.42 1rikA31 PHE 12 HB3 0.12 -0.12 0.07 -0.04 3.06 3.09 1rikA31 PHE 12 HD2 0.12 -0.03 -0.26 -0.04 7.28 7.08 1rikA31 PHE 12 HE2 -0.05 -0.00 -0.17 -0.04 7.38 7.12 1rikA31 PHE 12 HZ -0.58 0.03 -0.05 -0.04 7.32 6.67 1rikA31 MET 13 H 0.20 0.21 0.19 -0.55 8.47 8.52 1rikA31 MET 13 HA 0.17 0.06 0.64 -0.75 4.52 4.64 1rikA31 MET 13 HB2 0.07 0.06 0.13 -0.04 2.15 2.38 1rikA31 MET 13 HB3 0.09 0.03 0.12 -0.04 2.03 2.22 1rikA31 MET 13 HG2 0.09 -0.00 0.10 -0.04 2.63 2.77 1rikA31 MET 13 HG3 0.08 -0.02 -0.15 -0.04 2.56 2.43 1rikA31 MET 13 HE3 0.03 0.01 0.02 -0.04 2.10 2.13 1rikA31 ARG 14 H 0.23 -0.03 -0.15 -0.55 8.46 7.96 1rikA31 ARG 14 HA 0.07 0.25 0.80 -0.75 4.34 4.70 1rikA31 ARG 14 HB2 0.08 -0.09 -0.01 -0.04 1.90 1.85 1rikA31 ARG 14 HB3 -0.11 -0.08 0.11 -0.04 1.80 1.67 1rikA31 ARG 14 HG2 -0.25 0.07 0.01 -0.04 1.67 1.47 1rikA31 ARG 14 HG3 -0.01 0.09 -0.13 -0.04 1.67 1.59 1rikA31 ARG 14 HD2 0.10 0.00 0.02 -0.04 3.22 3.30 1rikA31 ARG 14 HD3 0.21 -0.08 0.05 -0.04 3.22 3.36 1rikA31 SER 15 H 0.01 0.13 0.17 -0.55 8.46 8.23 1rikA31 SER 15 HA -0.24 0.26 0.74 -0.75 4.49 4.49 1rikA31 SER 15 HB2 -0.11 0.11 0.04 -0.04 3.95 3.96 1rikA31 SER 15 HB3 0.00 -0.01 0.16 -0.04 3.93 4.04 1rikA31 ASP 16 H -0.03 0.08 0.14 -0.55 8.40 8.04 1rikA31 ASP 16 HA -0.05 0.18 0.45 -0.75 4.63 4.46 1rikA31 ASP 16 HB2 -0.00 0.07 0.12 -0.04 2.71 2.86 1rikA31 ASP 16 HB3 0.05 -0.07 0.14 -0.04 2.70 2.79 1rikA31 HIS 17 H 0.11 0.03 -0.11 -0.55 8.41 7.90 1rikA31 HIS 17 HA -0.03 0.15 0.36 -0.75 4.63 4.36 1rikA31 HIS 17 HB2 0.06 -0.12 0.02 -0.04 3.26 3.17 1rikA31 HIS 17 HB3 0.08 0.09 -0.06 -0.04 3.20 3.27 1rikA31 HIS 17 HD2 -0.00 -0.07 -0.07 -0.04 6.97 6.79 1rikA31 HIS 17 HE1 0.03 0.05 0.00 -0.04 7.75 7.79 1rikA31 LEU 18 H -0.03 0.04 -0.63 -0.55 8.37 7.20 1rikA31 LEU 18 HA -1.14 0.05 0.30 -0.75 4.35 2.80 1rikA31 LEU 18 HB2 -0.08 0.11 0.04 -0.04 1.64 1.67 1rikA31 LEU 18 HB3 -0.25 0.13 0.04 -0.04 1.64 1.52 1rikA31 LEU 18 HG -1.03 -0.06 -0.12 -0.04 1.64 0.39 1rikA31 LEU 18 HD13 0.39 -0.01 -0.12 -0.04 0.93 1.16 1rikA31 LEU 18 HD23 -0.20 0.01 -0.30 -0.04 0.89 0.36 1rikA31 THR 19 H -0.20 0.42 -0.29 -0.55 8.28 7.65 1rikA31 THR 19 HA -0.29 0.01 0.38 -0.75 4.39 3.74 1rikA31 THR 19 HB -0.13 0.10 0.12 -0.04 4.32 4.38 1rikA31 THR 19 HG23 -0.12 -0.01 -0.03 -0.04 1.22 1.01 1rikA31 LEU 20 H -0.13 0.32 -0.46 -0.55 8.37 7.56 1rikA31 LEU 20 HA -0.09 0.03 0.37 -0.75 4.35 3.90 1rikA31 LEU 20 HB2 -0.07 0.00 0.12 -0.04 1.64 1.65 1rikA31 LEU 20 HB3 -0.07 0.16 0.11 -0.04 1.64 1.80 1rikA31 LEU 20 HG -0.06 0.00 0.02 -0.04 1.64 1.56 1rikA31 LEU 20 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 1rikA31 LEU 20 HD23 -0.10 -0.01 -0.03 -0.04 0.89 0.71 1rikA31 HIS 21 H -0.15 0.35 -0.34 -0.55 8.41 7.73 1rikA31 HIS 21 HA -0.07 0.05 0.43 -0.75 4.63 4.29 1rikA31 HIS 21 HB2 0.08 -0.04 0.07 -0.04 3.26 3.33 1rikA31 HIS 21 HB3 -0.43 0.09 0.18 -0.04 3.20 3.00 1rikA31 HIS 21 HD2 -0.09 -0.06 -0.59 -0.04 6.97 6.19 1rikA31 HIS 21 HE1 0.16 -0.05 -0.07 -0.04 7.75 7.75 1rikA31 ILE 22 H -0.78 0.38 -0.09 -0.55 8.25 7.21 1rikA31 ILE 22 HA -0.35 -0.03 0.36 -0.75 4.18 3.40 1rikA31 ILE 22 HB -0.25 0.16 0.07 -0.04 1.89 1.83 1rikA31 ILE 22 HG12 -0.47 -0.09 0.05 -0.04 1.49 0.93 1rikA31 ILE 22 HG13 -1.41 0.10 0.11 -0.04 1.21 -0.04 1rikA31 ILE 22 HG23 0.04 -0.03 0.10 -0.04 0.93 1.00 1rikA31 ILE 22 HD13 -0.27 -0.00 -0.09 -0.04 0.88 0.48 1rikA31 LEU 23 H -0.16 0.32 -0.89 -0.55 8.37 7.10 1rikA31 LEU 23 HA -0.07 -0.01 0.36 -0.75 4.35 3.88 1rikA31 LEU 23 HB2 -0.07 0.33 0.14 -0.04 1.64 2.00 1rikA31 LEU 23 HB3 -0.05 -0.04 0.03 -0.04 1.64 1.53 1rikA31 LEU 23 HG -0.08 0.03 0.03 -0.04 1.64 1.58 1rikA31 LEU 23 HD13 -0.05 -0.00 0.07 -0.04 0.93 0.90 1rikA31 LEU 23 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 1rikA31 LEU 24 H -0.15 0.58 -0.24 -0.55 8.37 8.01 1rikA31 LEU 24 HA -0.08 0.08 0.39 -0.75 4.35 3.98 1rikA31 LEU 24 HB2 -0.42 -0.08 0.04 -0.04 1.64 1.14 1rikA31 LEU 24 HB3 -0.12 -0.03 0.03 -0.04 1.64 1.48 1rikA31 LEU 24 HG -0.06 0.11 0.20 -0.04 1.64 1.85 1rikA31 LEU 24 HD13 0.02 -0.07 0.03 -0.04 0.93 0.87 1rikA31 LEU 24 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.84 1rikA31 HIS 25 H -0.41 0.22 -0.21 -0.55 8.41 7.47 1rikA31 HIS 25 HA 0.01 0.04 0.35 -0.75 4.63 4.28 1rikA31 HIS 25 HB2 -0.01 0.09 0.05 -0.04 3.26 3.35 1rikA31 HIS 25 HB3 0.01 -0.02 0.02 -0.04 3.20 3.17 1rikA31 HIS 25 HD2 -0.03 0.01 0.12 -0.04 6.97 7.02 1rikA31 HIS 25 HE1 0.09 0.00 -0.05 -0.04 7.75 7.75 1rikA31 GLU 26 H 0.02 0.23 -0.26 -0.55 8.60 8.04 1rikA31 GLU 26 HA 0.02 -0.04 0.35 -0.75 4.29 3.87 1rikA31 GLU 26 HB2 -0.02 0.24 0.20 -0.04 2.09 2.47 1rikA31 GLU 26 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.88 1rikA31 GLU 26 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.25 1rikA31 GLU 26 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.31 1rikA31 ASN 27 H -0.00 0.39 -0.34 -0.55 8.53 8.03 1rikA31 ASN 27 HA 0.01 0.08 0.72 -0.75 4.76 4.81 1rikA31 ASN 27 HB2 -0.01 -0.06 -0.14 -0.04 2.88 2.63 1rikA31 ASN 27 HB3 -0.01 -0.04 -0.04 -0.04 2.79 2.66 1rikA31 ASN 27 HD21 -0.00 0.05 -0.17 -0.04 7.03 6.87 1rikA31 ASN 27 HD22 -0.00 -0.07 0.02 -0.04 7.74 7.64 1rikA31 LYS 28 H 0.01 0.22 0.12 -0.55 8.42 8.21 1rikA31 LYS 28 HA 0.00 0.12 0.80 -0.75 4.32 4.49 1rikA31 LYS 28 HB2 0.02 -0.08 0.03 -0.04 1.87 1.79 1rikA31 LYS 28 HB3 0.02 0.27 -0.11 -0.04 1.79 1.93 1rikA31 LYS 28 HG2 0.05 0.04 -0.04 -0.04 1.46 1.47 1rikA31 LYS 28 HG3 0.03 -0.03 0.11 -0.04 1.46 1.53 1rikA31 LYS 28 HD2 0.02 -0.04 -0.27 -0.04 1.69 1.36 1rikA31 LYS 28 HD3 0.03 -0.02 -0.10 -0.04 1.68 1.54 1rikA31 LYS 28 HE2 0.03 0.04 -0.01 -0.04 2.99 3.01 1rikA31 LYS 28 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1rikA31 LYS 29 H 0.00 0.27 0.05 -0.55 8.42 8.18 1rikA31 LYS 29 HA 0.01 0.16 0.36 -0.75 4.32 4.09 1rikA31 LYS 29 HB2 0.00 -0.00 0.05 -0.04 1.87 1.88 1rikA31 LYS 29 HB3 0.00 0.15 -0.03 -0.04 1.79 1.87 1rikA31 LYS 29 HG2 0.00 -0.01 -0.35 -0.04 1.46 1.06 1rikA31 LYS 29 HG3 0.00 -0.00 -0.04 -0.04 1.46 1.38 1rikA31 LYS 29 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.61 1rikA31 LYS 29 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 1rikA31 LYS 29 HE2 -0.00 0.02 -0.08 -0.04 2.99 2.88 1rikA31 LYS 29 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.89