============================================================================= 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 -10.113 14.626 6.579 -99.200 -91.000 PHE 3 1.000 -1.955 12.130 -2.028 -99.200 -91.000 PHE 12 1.000 -2.782 6.333 5.049 -99.200 -91.000 HIS 17 0.900 3.408 10.286 7.426 -99.200 -91.000 HIS 21 0.900 -2.212 2.616 2.440 -99.200 -91.000 HIS 25 0.900 -3.422 -2.272 -0.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA42 TYR 1 H -0.44 0.00 -0.11 -0.55 8.29 7.19 1rikA42 TYR 1 HA 0.06 -0.12 -0.27 -0.75 4.56 3.47 1rikA42 TYR 1 HB2 0.02 0.06 0.05 -0.04 3.06 3.14 1rikA42 TYR 1 HB3 -0.01 -0.01 -0.03 -0.04 2.98 2.90 1rikA42 TYR 1 HD2 0.01 0.01 -0.02 -0.04 7.15 7.11 1rikA42 TYR 1 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.78 1rikA42 LYS 2 H 0.05 0.06 -0.42 -0.55 8.42 7.56 1rikA42 LYS 2 HA -0.03 0.08 0.52 -0.75 4.32 4.14 1rikA42 LYS 2 HB2 -0.01 -0.08 0.19 -0.04 1.87 1.93 1rikA42 LYS 2 HB3 0.20 0.07 0.19 -0.04 1.79 2.21 1rikA42 LYS 2 HG2 0.19 -0.04 -0.16 -0.04 1.46 1.41 1rikA42 LYS 2 HG3 -0.00 0.00 0.04 -0.04 1.46 1.45 1rikA42 LYS 2 HD2 0.00 -0.03 0.07 -0.04 1.69 1.69 1rikA42 LYS 2 HD3 0.10 0.07 0.08 -0.04 1.68 1.89 1rikA42 LYS 2 HE2 0.11 -0.04 -0.00 -0.04 2.99 3.01 1rikA42 LYS 2 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1rikA42 PHE 3 H 0.37 0.51 0.18 -0.55 8.34 8.85 1rikA42 PHE 3 HA 0.07 0.18 0.66 -0.75 4.62 4.78 1rikA42 PHE 3 HB2 0.11 0.07 0.12 -0.04 3.15 3.41 1rikA42 PHE 3 HB3 0.09 0.00 0.02 -0.04 3.06 3.13 1rikA42 PHE 3 HD2 0.02 0.02 -0.08 -0.04 7.28 7.21 1rikA42 PHE 3 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.33 1rikA42 PHE 3 HZ -0.01 0.00 -0.00 -0.04 7.32 7.28 1rikA42 ALA 4 H 0.21 0.20 0.16 -0.55 8.40 8.42 1rikA42 ALA 4 HA 0.25 0.34 0.83 -0.75 4.34 5.01 1rikA42 ALA 4 HB3 0.09 0.04 -0.07 -0.04 1.41 1.43 1rikA42 CYS 5 H 0.25 0.38 0.21 -0.55 8.50 8.79 1rikA42 CYS 5 HA 0.14 0.11 0.67 -0.75 4.58 4.75 1rikA42 CYS 5 HB2 0.53 -0.04 0.08 -0.04 2.97 3.51 1rikA42 CYS 5 HB3 0.25 0.18 0.18 -0.04 2.97 3.53 1rikA42 PRO 6 HA 0.02 0.14 0.43 -0.51 4.44 4.52 1rikA42 PRO 6 HB2 -0.02 0.04 0.03 -0.04 2.28 2.29 1rikA42 PRO 6 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 1rikA42 PRO 6 HG2 -0.05 0.02 0.05 -0.04 2.03 2.01 1rikA42 PRO 6 HG3 -0.01 0.04 0.09 -0.04 2.03 2.12 1rikA42 PRO 6 HD2 -0.00 -0.00 0.26 -0.04 3.68 3.90 1rikA42 PRO 6 HD3 0.05 0.23 0.29 -0.04 3.65 4.17 1rikA42 GLU 7 H -0.06 -0.05 -0.19 -0.55 8.60 7.76 1rikA42 GLU 7 HA -0.06 0.21 0.79 -0.75 4.29 4.47 1rikA42 GLU 7 HB2 -0.42 -0.06 0.08 -0.04 2.09 1.65 1rikA42 GLU 7 HB3 -0.59 0.00 -0.04 -0.04 1.99 1.31 1rikA42 GLU 7 HG2 -0.10 0.03 0.04 -0.04 2.34 2.28 1rikA42 GLU 7 HG3 -0.14 0.00 -0.02 -0.04 2.34 2.14 1rikA42 CYS 8 H 0.08 -0.09 0.00 -0.55 8.50 7.94 1rikA42 CYS 8 HA 0.10 0.29 0.86 -0.75 4.58 5.07 1rikA42 CYS 8 HB2 0.15 0.07 0.08 -0.04 2.97 3.23 1rikA42 CYS 8 HB3 0.38 0.01 -0.07 -0.04 2.97 3.25 1rikA42 PRO 9 HA 0.07 0.21 0.54 -0.51 4.44 4.75 1rikA42 PRO 9 HB2 0.02 0.01 0.22 -0.04 2.28 2.49 1rikA42 PRO 9 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 1rikA42 PRO 9 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 1rikA42 PRO 9 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1rikA42 PRO 9 HD2 0.07 0.06 0.07 -0.04 3.68 3.85 1rikA42 PRO 9 HD3 0.07 0.17 0.19 -0.04 3.65 4.03 1rikA42 LYS 10 H 0.16 0.19 -0.44 -0.55 8.42 7.77 1rikA42 LYS 10 HA -0.01 0.20 0.77 -0.75 4.32 4.52 1rikA42 LYS 10 HB2 0.34 -0.06 -0.03 -0.04 1.87 2.08 1rikA42 LYS 10 HB3 0.13 -0.00 0.00 -0.04 1.79 1.88 1rikA42 LYS 10 HG2 0.02 -0.05 -0.21 -0.04 1.46 1.17 1rikA42 LYS 10 HG3 -0.29 -0.01 -0.08 -0.04 1.46 1.05 1rikA42 LYS 10 HD2 -0.11 0.02 -0.06 -0.04 1.69 1.50 1rikA42 LYS 10 HD3 -0.14 -0.01 -0.03 -0.04 1.68 1.45 1rikA42 LYS 10 HE2 -0.10 0.00 -0.02 -0.04 2.99 2.83 1rikA42 LYS 10 HE3 -0.11 0.03 0.02 -0.04 2.99 2.90 1rikA42 ARG 11 H -0.24 0.20 0.14 -0.55 8.46 8.02 1rikA42 ARG 11 HA 0.33 0.33 0.73 -0.75 4.34 4.98 1rikA42 ARG 11 HB2 0.19 -0.02 -0.05 -0.04 1.90 1.99 1rikA42 ARG 11 HB3 0.12 0.11 -0.17 -0.04 1.80 1.82 1rikA42 ARG 11 HG2 -0.05 -0.06 0.09 -0.04 1.67 1.61 1rikA42 ARG 11 HG3 0.06 -0.06 -0.01 -0.04 1.67 1.62 1rikA42 ARG 11 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 1rikA42 ARG 11 HD3 0.04 0.08 -0.08 -0.04 3.22 3.22 1rikA42 PHE 12 H 0.53 0.37 0.09 -0.55 8.34 8.78 1rikA42 PHE 12 HA 0.11 0.23 0.95 -0.75 4.62 5.15 1rikA42 PHE 12 HB2 0.12 0.09 0.08 -0.04 3.15 3.40 1rikA42 PHE 12 HB3 0.13 -0.10 0.07 -0.04 3.06 3.12 1rikA42 PHE 12 HD2 0.14 -0.03 -0.26 -0.04 7.28 7.10 1rikA42 PHE 12 HE2 0.06 0.02 -0.18 -0.04 7.38 7.23 1rikA42 PHE 12 HZ -0.38 0.04 -0.07 -0.04 7.32 6.87 1rikA42 MET 13 H 0.15 0.24 0.20 -0.55 8.47 8.51 1rikA42 MET 13 HA 0.02 -0.04 0.53 -0.75 4.52 4.28 1rikA42 MET 13 HB2 0.05 -0.02 0.16 -0.04 2.15 2.30 1rikA42 MET 13 HB3 -0.01 0.05 0.07 -0.04 2.03 2.11 1rikA42 MET 13 HG2 -0.12 -0.00 0.06 -0.04 2.63 2.52 1rikA42 MET 13 HG3 0.00 0.06 0.09 -0.04 2.56 2.67 1rikA42 MET 13 HE3 0.05 0.02 0.02 -0.04 2.10 2.15 1rikA42 ARG 14 H 0.13 -0.01 -0.14 -0.55 8.46 7.89 1rikA42 ARG 14 HA -0.06 0.28 0.82 -0.75 4.34 4.62 1rikA42 ARG 14 HB2 -0.25 -0.02 0.08 -0.04 1.90 1.66 1rikA42 ARG 14 HB3 -0.33 -0.18 0.10 -0.04 1.80 1.34 1rikA42 ARG 14 HG2 -0.63 0.06 0.03 -0.04 1.67 1.09 1rikA42 ARG 14 HG3 -0.19 0.10 0.02 -0.04 1.67 1.56 1rikA42 ARG 14 HD2 -0.07 0.10 -0.13 -0.04 3.22 3.09 1rikA42 ARG 14 HD3 -0.02 -0.18 -0.02 -0.04 3.22 2.96 1rikA42 SER 15 H -0.18 0.17 0.19 -0.55 8.46 8.09 1rikA42 SER 15 HA -0.98 0.21 0.68 -0.75 4.49 3.66 1rikA42 SER 15 HB2 -0.81 0.11 0.07 -0.04 3.95 3.28 1rikA42 SER 15 HB3 -0.25 -0.01 0.18 -0.04 3.93 3.81 1rikA42 ASP 16 H -0.20 0.09 0.11 -0.55 8.40 7.86 1rikA42 ASP 16 HA -0.14 0.18 0.44 -0.75 4.63 4.34 1rikA42 ASP 16 HB2 -0.09 0.01 0.13 -0.04 2.71 2.71 1rikA42 ASP 16 HB3 -0.01 0.03 -0.02 -0.04 2.70 2.65 1rikA42 HIS 17 H -0.05 -0.03 -0.32 -0.55 8.41 7.46 1rikA42 HIS 17 HA -0.06 0.17 0.36 -0.75 4.63 4.34 1rikA42 HIS 17 HB2 0.03 -0.13 0.00 -0.04 3.26 3.12 1rikA42 HIS 17 HB3 0.12 0.10 -0.07 -0.04 3.20 3.30 1rikA42 HIS 17 HD2 -0.02 -0.01 -0.11 -0.04 6.97 6.78 1rikA42 HIS 17 HE1 0.03 0.06 0.00 -0.04 7.75 7.80 1rikA42 LEU 18 H -0.16 0.20 -0.33 -0.55 8.37 7.54 1rikA42 LEU 18 HA -1.95 0.06 0.30 -0.75 4.35 2.00 1rikA42 LEU 18 HB2 -0.16 -0.01 0.05 -0.04 1.64 1.47 1rikA42 LEU 18 HB3 -0.27 0.12 0.05 -0.04 1.64 1.49 1rikA42 LEU 18 HG -0.29 -0.04 -0.16 -0.04 1.64 1.11 1rikA42 LEU 18 HD13 0.50 0.02 -0.38 -0.04 0.93 1.03 1rikA42 LEU 18 HD23 -0.09 0.02 -0.36 -0.04 0.89 0.42 1rikA42 THR 19 H -0.29 0.39 -0.34 -0.55 8.28 7.49 1rikA42 THR 19 HA -0.25 0.02 0.36 -0.75 4.39 3.76 1rikA42 THR 19 HB -0.17 0.04 0.11 -0.04 4.32 4.26 1rikA42 THR 19 HG23 -0.11 -0.00 -0.05 -0.04 1.22 1.01 1rikA42 LEU 20 H -0.16 0.34 -0.45 -0.55 8.37 7.55 1rikA42 LEU 20 HA -0.08 0.03 0.41 -0.75 4.35 3.96 1rikA42 LEU 20 HB2 -0.04 0.08 0.15 -0.04 1.64 1.79 1rikA42 LEU 20 HB3 -0.06 0.11 0.14 -0.04 1.64 1.78 1rikA42 LEU 20 HG -0.03 -0.01 0.08 -0.04 1.64 1.64 1rikA42 LEU 20 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1rikA42 LEU 20 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1rikA42 HIS 21 H -0.16 0.36 -0.27 -0.55 8.41 7.79 1rikA42 HIS 21 HA -0.03 0.04 0.42 -0.75 4.63 4.30 1rikA42 HIS 21 HB2 0.10 -0.04 0.06 -0.04 3.26 3.34 1rikA42 HIS 21 HB3 -0.46 0.05 0.18 -0.04 3.20 2.93 1rikA42 HIS 21 HD2 -0.01 -0.07 -0.70 -0.04 6.97 6.15 1rikA42 HIS 21 HE1 0.22 -0.06 -0.06 -0.04 7.75 7.80 1rikA42 ILE 22 H -0.72 0.45 -0.11 -0.55 8.25 7.31 1rikA42 ILE 22 HA -0.06 -0.04 0.33 -0.75 4.18 3.65 1rikA42 ILE 22 HB -0.19 0.16 0.05 -0.04 1.89 1.86 1rikA42 ILE 22 HG12 -0.41 -0.10 0.04 -0.04 1.49 0.97 1rikA42 ILE 22 HG13 -1.22 0.17 0.10 -0.04 1.21 0.22 1rikA42 ILE 22 HG23 0.03 -0.04 0.09 -0.04 0.93 0.97 1rikA42 ILE 22 HD13 -0.20 -0.01 -0.09 -0.04 0.88 0.54 1rikA42 LEU 23 H -0.07 0.33 -0.95 -0.55 8.37 7.13 1rikA42 LEU 23 HA -0.02 -0.02 0.35 -0.75 4.35 3.91 1rikA42 LEU 23 HB2 -0.02 0.23 0.15 -0.04 1.64 1.96 1rikA42 LEU 23 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.59 1rikA42 LEU 23 HG -0.05 0.05 0.09 -0.04 1.64 1.68 1rikA42 LEU 23 HD13 -0.03 0.01 0.08 -0.04 0.93 0.95 1rikA42 LEU 23 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.83 1rikA42 LEU 24 H -0.00 0.56 -0.19 -0.55 8.37 8.20 1rikA42 LEU 24 HA -0.02 0.28 0.38 -0.75 4.35 4.25 1rikA42 LEU 24 HB2 -0.08 -0.05 -0.06 -0.04 1.64 1.41 1rikA42 LEU 24 HB3 -0.02 -0.00 0.11 -0.04 1.64 1.69 1rikA42 LEU 24 HG -0.03 0.06 0.11 -0.04 1.64 1.74 1rikA42 LEU 24 HD13 -0.48 -0.01 -0.15 -0.04 0.93 0.25 1rikA42 LEU 24 HD23 0.08 -0.06 0.01 -0.04 0.89 0.88 1rikA42 HIS 25 H -0.05 0.20 -0.23 -0.55 8.41 7.78 1rikA42 HIS 25 HA 0.03 -0.00 0.29 -0.75 4.63 4.19 1rikA42 HIS 25 HB2 -0.00 0.21 0.15 -0.04 3.26 3.58 1rikA42 HIS 25 HB3 0.02 -0.02 -0.02 -0.04 3.20 3.14 1rikA42 HIS 25 HD2 0.02 -0.04 0.09 -0.04 6.97 7.00 1rikA42 HIS 25 HE1 0.09 0.03 -0.12 -0.04 7.75 7.71 1rikA42 GLU 26 H 0.08 0.27 -0.32 -0.55 8.60 8.08 1rikA42 GLU 26 HA 0.04 -0.00 0.43 -0.75 4.29 4.01 1rikA42 GLU 26 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 1rikA42 GLU 26 HB3 0.01 0.14 0.11 -0.04 1.99 2.21 1rikA42 GLU 26 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.26 1rikA42 GLU 26 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.28 1rikA42 ASN 27 H 0.02 0.50 -0.11 -0.55 8.53 8.38 1rikA42 ASN 27 HA 0.01 0.01 0.65 -0.75 4.76 4.67 1rikA42 ASN 27 HB2 0.00 -0.04 -0.06 -0.04 2.88 2.74 1rikA42 ASN 27 HB3 0.01 0.04 -0.07 -0.04 2.79 2.73 1rikA42 ASN 27 HD21 0.01 0.00 -0.28 -0.04 7.03 6.72 1rikA42 ASN 27 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 1rikA42 LYS 28 H 0.01 0.02 0.05 -0.55 8.42 7.95 1rikA42 LYS 28 HA -0.01 0.19 0.98 -0.75 4.32 4.73 1rikA42 LYS 28 HB2 -0.00 0.06 0.04 -0.04 1.87 1.93 1rikA42 LYS 28 HB3 -0.00 0.00 0.04 -0.04 1.79 1.78 1rikA42 LYS 28 HG2 -0.02 -0.00 0.08 -0.04 1.46 1.48 1rikA42 LYS 28 HG3 -0.04 0.03 -0.16 -0.04 1.46 1.25 1rikA42 LYS 28 HD2 -0.04 -0.06 -0.06 -0.04 1.69 1.50 1rikA42 LYS 28 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 1rikA42 LYS 28 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1rikA42 LYS 28 HE3 -0.01 0.12 -0.13 -0.04 2.99 2.93 1rikA42 LYS 29 H 0.00 0.08 0.07 -0.55 8.42 8.02 1rikA42 LYS 29 HA 0.00 0.04 0.20 -0.75 4.32 3.81 1rikA42 LYS 29 HB2 0.00 0.02 0.06 -0.04 1.87 1.91 1rikA42 LYS 29 HB3 0.00 0.00 0.02 -0.04 1.79 1.78 1rikA42 LYS 29 HG2 0.00 -0.18 -0.66 -0.04 1.46 0.58 1rikA42 LYS 29 HG3 0.00 0.20 -0.21 -0.04 1.46 1.41 1rikA42 LYS 29 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 1rikA42 LYS 29 HD3 0.00 0.02 -0.11 -0.04 1.68 1.55 1rikA42 LYS 29 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1rikA42 LYS 29 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96