============================================================================= 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 -11.227 11.203 5.591 -99.200 -91.000 PHE 3 1.000 -2.550 12.098 -2.480 -99.200 -91.000 PHE 12 1.000 -2.950 6.248 4.968 -99.200 -91.000 HIS 17 0.900 4.644 9.958 7.354 -99.200 -91.000 HIS 21 0.900 -2.295 2.678 2.567 -99.200 -91.000 HIS 25 0.900 -3.207 -2.235 -0.061 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA10 TYR 1 H -0.60 0.00 0.02 -0.55 8.29 7.16 1rikA10 TYR 1 HA 0.03 -0.16 0.10 -0.75 4.56 3.78 1rikA10 TYR 1 HB2 0.03 0.06 -0.14 -0.04 3.06 2.97 1rikA10 TYR 1 HB3 0.06 -0.07 -0.06 -0.04 2.98 2.86 1rikA10 TYR 1 HD2 0.00 -0.02 -0.05 -0.04 7.15 7.05 1rikA10 TYR 1 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 1rikA10 LYS 2 H 0.21 0.01 -0.05 -0.55 8.42 8.04 1rikA10 LYS 2 HA 0.04 0.14 0.65 -0.75 4.32 4.40 1rikA10 LYS 2 HB2 0.18 -0.13 0.33 -0.04 1.87 2.21 1rikA10 LYS 2 HB3 0.26 -0.00 -0.03 -0.04 1.79 1.98 1rikA10 LYS 2 HG2 0.06 -0.02 0.03 -0.04 1.46 1.49 1rikA10 LYS 2 HG3 0.10 0.08 0.15 -0.04 1.46 1.75 1rikA10 LYS 2 HD2 0.08 -0.04 0.05 -0.04 1.69 1.74 1rikA10 LYS 2 HD3 0.12 -0.02 -0.02 -0.04 1.68 1.72 1rikA10 LYS 2 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.93 1rikA10 LYS 2 HE3 -0.02 0.07 0.08 -0.04 2.99 3.08 1rikA10 PHE 3 H 0.32 0.30 0.20 -0.55 8.34 8.61 1rikA10 PHE 3 HA 0.09 0.26 0.87 -0.75 4.62 5.09 1rikA10 PHE 3 HB2 0.12 0.07 0.02 -0.04 3.15 3.31 1rikA10 PHE 3 HB3 0.10 -0.03 0.00 -0.04 3.06 3.09 1rikA10 PHE 3 HD2 0.05 -0.01 -0.11 -0.04 7.28 7.17 1rikA10 PHE 3 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.32 1rikA10 PHE 3 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.28 1rikA10 ALA 4 H 0.37 0.23 0.12 -0.55 8.40 8.58 1rikA10 ALA 4 HA 0.21 0.22 0.77 -0.75 4.34 4.79 1rikA10 ALA 4 HB3 0.10 0.04 -0.08 -0.04 1.41 1.43 1rikA10 CYS 5 H 0.23 0.40 0.15 -0.55 8.50 8.73 1rikA10 CYS 5 HA 0.14 0.05 0.50 -0.75 4.58 4.52 1rikA10 CYS 5 HB2 0.50 -0.05 0.09 -0.04 2.97 3.47 1rikA10 CYS 5 HB3 0.21 0.23 0.14 -0.04 2.97 3.51 1rikA10 PRO 6 HA 0.03 0.14 0.43 -0.51 4.44 4.54 1rikA10 PRO 6 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 1rikA10 PRO 6 HB3 0.03 0.04 0.13 -0.04 2.02 2.17 1rikA10 PRO 6 HG2 -0.02 0.01 0.07 -0.04 2.03 2.04 1rikA10 PRO 6 HG3 0.01 0.04 0.10 -0.04 2.03 2.13 1rikA10 PRO 6 HD2 0.02 -0.02 0.26 -0.04 3.68 3.91 1rikA10 PRO 6 HD3 0.06 0.21 0.27 -0.04 3.65 4.14 1rikA10 GLU 7 H -0.03 -0.06 -0.17 -0.55 8.60 7.79 1rikA10 GLU 7 HA -0.06 0.21 0.82 -0.75 4.29 4.50 1rikA10 GLU 7 HB2 -0.18 -0.01 0.02 -0.04 2.09 1.88 1rikA10 GLU 7 HB3 -0.44 -0.10 0.08 -0.04 1.99 1.49 1rikA10 GLU 7 HG2 -0.12 0.04 0.02 -0.04 2.34 2.24 1rikA10 GLU 7 HG3 -0.16 0.01 -0.01 -0.04 2.34 2.14 1rikA10 CYS 8 H 0.00 -0.11 0.02 -0.55 8.50 7.87 1rikA10 CYS 8 HA 0.03 0.28 0.83 -0.75 4.58 4.96 1rikA10 CYS 8 HB2 0.12 0.07 0.10 -0.04 2.97 3.22 1rikA10 CYS 8 HB3 0.16 0.00 -0.01 -0.04 2.97 3.09 1rikA10 PRO 9 HA 0.02 0.22 0.52 -0.51 4.44 4.70 1rikA10 PRO 9 HB2 -0.02 0.01 0.21 -0.04 2.28 2.43 1rikA10 PRO 9 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 1rikA10 PRO 9 HG2 -0.01 0.01 0.01 -0.04 2.03 2.00 1rikA10 PRO 9 HG3 0.00 0.05 0.06 -0.04 2.03 2.11 1rikA10 PRO 9 HD2 0.04 0.05 0.09 -0.04 3.68 3.82 1rikA10 PRO 9 HD3 0.03 0.17 0.19 -0.04 3.65 4.00 1rikA10 LYS 10 H 0.09 0.12 -0.54 -0.55 8.42 7.54 1rikA10 LYS 10 HA -0.14 0.18 0.69 -0.75 4.32 4.31 1rikA10 LYS 10 HB2 0.22 -0.06 -0.01 -0.04 1.87 1.98 1rikA10 LYS 10 HB3 -0.01 -0.00 0.02 -0.04 1.79 1.76 1rikA10 LYS 10 HG2 -0.02 -0.04 -0.14 -0.04 1.46 1.22 1rikA10 LYS 10 HG3 -0.25 0.00 -0.05 -0.04 1.46 1.12 1rikA10 LYS 10 HD2 -0.12 0.02 -0.04 -0.04 1.69 1.52 1rikA10 LYS 10 HD3 -0.22 -0.01 -0.00 -0.04 1.68 1.40 1rikA10 LYS 10 HE2 -0.21 0.01 0.04 -0.04 2.99 2.79 1rikA10 LYS 10 HE3 -0.09 0.01 -0.18 -0.04 2.99 2.69 1rikA10 ARG 11 H -0.44 0.21 0.16 -0.55 8.46 7.85 1rikA10 ARG 11 HA 0.16 0.23 0.78 -0.75 4.34 4.75 1rikA10 ARG 11 HB2 -0.31 -0.04 0.03 -0.04 1.90 1.53 1rikA10 ARG 11 HB3 -0.40 0.13 -0.08 -0.04 1.80 1.41 1rikA10 ARG 11 HG2 -0.49 -0.08 0.18 -0.04 1.67 1.24 1rikA10 ARG 11 HG3 -1.15 -0.04 -0.01 -0.04 1.67 0.43 1rikA10 ARG 11 HD2 -1.17 0.03 -0.06 -0.04 3.22 1.98 1rikA10 ARG 11 HD3 -0.41 0.10 -0.12 -0.04 3.22 2.75 1rikA10 PHE 12 H 0.44 0.35 0.11 -0.55 8.34 8.69 1rikA10 PHE 12 HA 0.08 0.19 0.92 -0.75 4.62 5.04 1rikA10 PHE 12 HB2 0.12 0.12 0.03 -0.04 3.15 3.38 1rikA10 PHE 12 HB3 0.10 -0.12 0.06 -0.04 3.06 3.05 1rikA10 PHE 12 HD2 0.10 -0.04 -0.25 -0.04 7.28 7.04 1rikA10 PHE 12 HE2 -0.04 -0.00 -0.15 -0.04 7.38 7.15 1rikA10 PHE 12 HZ -0.60 0.03 -0.05 -0.04 7.32 6.66 1rikA10 MET 13 H 0.19 0.20 0.19 -0.55 8.47 8.49 1rikA10 MET 13 HA 0.17 0.03 0.58 -0.75 4.52 4.54 1rikA10 MET 13 HB2 0.08 0.06 0.08 -0.04 2.15 2.33 1rikA10 MET 13 HB3 0.10 0.04 0.12 -0.04 2.03 2.25 1rikA10 MET 13 HG2 0.09 0.05 0.11 -0.04 2.63 2.84 1rikA10 MET 13 HG3 0.11 -0.15 0.10 -0.04 2.56 2.58 1rikA10 MET 13 HE3 0.05 0.00 0.01 -0.04 2.10 2.13 1rikA10 ARG 14 H 0.18 -0.01 -0.09 -0.55 8.46 7.98 1rikA10 ARG 14 HA 0.05 0.27 0.80 -0.75 4.34 4.71 1rikA10 ARG 14 HB2 0.02 -0.03 0.05 -0.04 1.90 1.90 1rikA10 ARG 14 HB3 -0.12 -0.20 0.09 -0.04 1.80 1.53 1rikA10 ARG 14 HG2 -0.06 0.13 -0.07 -0.04 1.67 1.62 1rikA10 ARG 14 HG3 -0.12 0.04 -0.00 -0.04 1.67 1.54 1rikA10 ARG 14 HD2 -0.53 -0.14 0.05 -0.04 3.22 2.56 1rikA10 ARG 14 HD3 -0.19 0.08 0.03 -0.04 3.22 3.10 1rikA10 SER 15 H -0.02 0.15 0.17 -0.55 8.46 8.22 1rikA10 SER 15 HA -0.35 0.23 0.70 -0.75 4.49 4.32 1rikA10 SER 15 HB2 -0.37 0.12 0.05 -0.04 3.95 3.70 1rikA10 SER 15 HB3 -0.04 0.01 0.14 -0.04 3.93 4.01 1rikA10 ASP 16 H -0.06 0.07 0.12 -0.55 8.40 7.98 1rikA10 ASP 16 HA -0.07 0.19 0.45 -0.75 4.63 4.45 1rikA10 ASP 16 HB2 0.06 0.09 -0.04 -0.04 2.71 2.79 1rikA10 ASP 16 HB3 -0.01 0.10 0.09 -0.04 2.70 2.83 1rikA10 HIS 17 H 0.08 0.02 -0.14 -0.55 8.41 7.83 1rikA10 HIS 17 HA -0.03 0.16 0.36 -0.75 4.63 4.36 1rikA10 HIS 17 HB2 0.05 -0.13 0.02 -0.04 3.26 3.17 1rikA10 HIS 17 HB3 0.08 0.09 -0.06 -0.04 3.20 3.27 1rikA10 HIS 17 HD2 0.07 0.02 0.00 -0.04 6.97 7.01 1rikA10 HIS 17 HE1 0.01 0.05 -0.01 -0.04 7.75 7.76 1rikA10 LEU 18 H -0.05 0.06 -0.62 -0.55 8.37 7.21 1rikA10 LEU 18 HA -1.24 0.05 0.31 -0.75 4.35 2.70 1rikA10 LEU 18 HB2 -0.11 0.20 0.07 -0.04 1.64 1.76 1rikA10 LEU 18 HB3 -0.30 0.12 0.05 -0.04 1.64 1.47 1rikA10 LEU 18 HG -1.06 -0.06 -0.11 -0.04 1.64 0.38 1rikA10 LEU 18 HD13 0.36 -0.02 -0.14 -0.04 0.93 1.09 1rikA10 LEU 18 HD23 -0.21 0.01 -0.28 -0.04 0.89 0.37 1rikA10 THR 19 H -0.23 0.44 -0.28 -0.55 8.28 7.66 1rikA10 THR 19 HA -0.30 0.01 0.38 -0.75 4.39 3.73 1rikA10 THR 19 HB -0.14 0.11 0.12 -0.04 4.32 4.36 1rikA10 THR 19 HG23 -0.13 -0.01 -0.04 -0.04 1.22 1.01 1rikA10 LEU 20 H -0.14 0.30 -0.48 -0.55 8.37 7.51 1rikA10 LEU 20 HA -0.09 0.03 0.36 -0.75 4.35 3.90 1rikA10 LEU 20 HB2 -0.07 0.01 0.13 -0.04 1.64 1.67 1rikA10 LEU 20 HB3 -0.07 0.17 0.11 -0.04 1.64 1.80 1rikA10 LEU 20 HG -0.06 -0.00 0.02 -0.04 1.64 1.55 1rikA10 LEU 20 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 1rikA10 LEU 20 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.71 1rikA10 HIS 21 H -0.16 0.35 -0.39 -0.55 8.41 7.66 1rikA10 HIS 21 HA -0.08 0.05 0.48 -0.75 4.63 4.33 1rikA10 HIS 21 HB2 0.06 -0.04 0.07 -0.04 3.26 3.31 1rikA10 HIS 21 HB3 -0.47 0.10 0.18 -0.04 3.20 2.97 1rikA10 HIS 21 HD2 -0.17 -0.06 -0.54 -0.04 6.97 6.15 1rikA10 HIS 21 HE1 0.16 -0.06 -0.06 -0.04 7.75 7.75 1rikA10 ILE 22 H -0.72 0.38 -0.06 -0.55 8.25 7.31 1rikA10 ILE 22 HA -0.31 -0.02 0.38 -0.75 4.18 3.48 1rikA10 ILE 22 HB -0.25 0.13 0.07 -0.04 1.89 1.80 1rikA10 ILE 22 HG12 -0.49 -0.09 0.04 -0.04 1.49 0.91 1rikA10 ILE 22 HG13 -1.44 0.09 0.10 -0.04 1.21 -0.09 1rikA10 ILE 22 HG23 0.03 -0.03 0.11 -0.04 0.93 1.00 1rikA10 ILE 22 HD13 -0.28 -0.00 -0.13 -0.04 0.88 0.42 1rikA10 LEU 23 H -0.15 0.27 -0.97 -0.55 8.37 6.98 1rikA10 LEU 23 HA -0.06 -0.01 0.39 -0.75 4.35 3.92 1rikA10 LEU 23 HB2 -0.07 0.38 0.15 -0.04 1.64 2.05 1rikA10 LEU 23 HB3 -0.05 0.01 -0.03 -0.04 1.64 1.53 1rikA10 LEU 23 HG -0.04 -0.05 0.06 -0.04 1.64 1.57 1rikA10 LEU 23 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 1rikA10 LEU 23 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 1rikA10 LEU 24 H -0.10 0.42 -0.15 -0.55 8.37 7.99 1rikA10 LEU 24 HA -0.04 0.28 0.37 -0.75 4.35 4.21 1rikA10 LEU 24 HB2 -0.09 -0.02 -0.07 -0.04 1.64 1.42 1rikA10 LEU 24 HB3 -0.05 -0.08 0.12 -0.04 1.64 1.58 1rikA10 LEU 24 HG -0.08 0.26 0.24 -0.04 1.64 2.03 1rikA10 LEU 24 HD13 -0.40 -0.11 -0.03 -0.04 0.93 0.35 1rikA10 LEU 24 HD23 -0.04 -0.04 0.04 -0.04 0.89 0.81 1rikA10 HIS 25 H -0.16 0.14 -0.41 -0.55 8.41 7.43 1rikA10 HIS 25 HA 0.02 0.03 0.32 -0.75 4.63 4.23 1rikA10 HIS 25 HB2 -0.03 0.20 0.17 -0.04 3.26 3.56 1rikA10 HIS 25 HB3 -0.00 -0.01 -0.02 -0.04 3.20 3.13 1rikA10 HIS 25 HD2 -0.05 -0.03 0.08 -0.04 6.97 6.92 1rikA10 HIS 25 HE1 0.09 0.01 -0.05 -0.04 7.75 7.75 1rikA10 GLU 26 H 0.06 0.27 -0.11 -0.55 8.60 8.27 1rikA10 GLU 26 HA 0.03 0.05 0.48 -0.75 4.29 4.09 1rikA10 GLU 26 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 1rikA10 GLU 26 HB3 -0.00 0.03 0.10 -0.04 1.99 2.08 1rikA10 GLU 26 HG2 0.00 0.02 -0.10 -0.04 2.34 2.22 1rikA10 GLU 26 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 1rikA10 ASN 27 H -0.00 0.53 -0.05 -0.55 8.53 8.47 1rikA10 ASN 27 HA 0.00 0.12 0.91 -0.75 4.76 5.04 1rikA10 ASN 27 HB2 -0.02 0.03 0.13 -0.04 2.88 2.98 1rikA10 ASN 27 HB3 -0.01 -0.00 -0.05 -0.04 2.79 2.69 1rikA10 ASN 27 HD21 -0.01 -0.03 -0.10 -0.04 7.03 6.85 1rikA10 ASN 27 HD22 -0.01 -0.02 -0.10 -0.04 7.74 7.57 1rikA10 LYS 28 H 0.00 0.15 0.01 -0.55 8.42 8.03 1rikA10 LYS 28 HA -0.01 0.08 0.51 -0.75 4.32 4.15 1rikA10 LYS 28 HB2 0.01 0.07 0.12 -0.04 1.87 2.03 1rikA10 LYS 28 HB3 0.00 -0.03 0.09 -0.04 1.79 1.81 1rikA10 LYS 28 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.38 1rikA10 LYS 28 HG3 0.00 -0.10 -0.00 -0.04 1.46 1.31 1rikA10 LYS 28 HD2 0.01 -0.09 -0.01 -0.04 1.69 1.56 1rikA10 LYS 28 HD3 0.02 0.25 0.02 -0.04 1.68 1.93 1rikA10 LYS 28 HE2 0.02 -0.05 -0.00 -0.04 2.99 2.91 1rikA10 LYS 28 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 1rikA10 LYS 29 H -0.01 0.10 0.16 -0.55 8.42 8.11 1rikA10 LYS 29 HA -0.01 0.23 0.65 -0.75 4.32 4.44 1rikA10 LYS 29 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.89 1rikA10 LYS 29 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.77 1rikA10 LYS 29 HG2 -0.01 0.02 -0.16 -0.04 1.46 1.26 1rikA10 LYS 29 HG3 -0.02 0.23 -0.10 -0.04 1.46 1.53 1rikA10 LYS 29 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 1rikA10 LYS 29 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 1rikA10 LYS 29 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 1rikA10 LYS 29 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.88