============================================================================= 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 -11.260 11.064 7.645 -99.200 -91.000 PHE 3 1.000 -2.949 12.358 -2.198 -99.200 -91.000 PHE 12 1.000 -2.870 6.348 4.908 -99.200 -91.000 HIS 17 0.900 4.411 10.199 7.382 -99.200 -91.000 HIS 21 0.900 -2.252 2.737 2.507 -99.200 -91.000 HIS 25 0.900 -3.349 -2.166 -0.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA49 TYR 1 H -0.22 0.00 -0.02 -0.55 8.29 7.49 1rikA49 TYR 1 HA 0.02 -0.17 0.02 -0.75 4.56 3.67 1rikA49 TYR 1 HB2 0.00 0.01 0.08 -0.04 3.06 3.12 1rikA49 TYR 1 HB3 0.01 0.05 -0.05 -0.04 2.98 2.95 1rikA49 TYR 1 HD2 -0.03 -0.01 -0.00 -0.04 7.15 7.07 1rikA49 TYR 1 HE2 -0.03 -0.00 0.01 -0.04 6.85 6.78 1rikA49 LYS 2 H 0.13 0.01 -0.18 -0.55 8.42 7.82 1rikA49 LYS 2 HA -0.01 0.16 0.78 -0.75 4.32 4.50 1rikA49 LYS 2 HB2 0.04 -0.14 0.13 -0.04 1.87 1.86 1rikA49 LYS 2 HB3 0.07 0.12 0.20 -0.04 1.79 2.14 1rikA49 LYS 2 HG2 -0.11 0.02 0.08 -0.04 1.46 1.41 1rikA49 LYS 2 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.41 1rikA49 LYS 2 HD2 -0.11 -0.04 0.01 -0.04 1.69 1.51 1rikA49 LYS 2 HD3 -0.00 0.10 -0.02 -0.04 1.68 1.72 1rikA49 LYS 2 HE2 -0.76 -0.07 -0.10 -0.04 2.99 2.02 1rikA49 LYS 2 HE3 -0.71 0.07 -0.44 -0.04 2.99 1.86 1rikA49 PHE 3 H 0.28 0.26 0.25 -0.55 8.34 8.58 1rikA49 PHE 3 HA 0.09 0.24 0.83 -0.75 4.62 5.02 1rikA49 PHE 3 HB2 0.14 0.05 0.10 -0.04 3.15 3.40 1rikA49 PHE 3 HB3 0.12 -0.00 0.02 -0.04 3.06 3.15 1rikA49 PHE 3 HD2 0.05 0.01 -0.04 -0.04 7.28 7.26 1rikA49 PHE 3 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.31 1rikA49 PHE 3 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1rikA49 ALA 4 H 0.44 0.20 0.12 -0.55 8.40 8.61 1rikA49 ALA 4 HA 0.24 0.38 0.85 -0.75 4.34 5.06 1rikA49 ALA 4 HB3 0.13 0.03 -0.08 -0.04 1.41 1.44 1rikA49 CYS 5 H 0.24 0.37 0.19 -0.55 8.50 8.75 1rikA49 CYS 5 HA 0.09 0.06 0.51 -0.75 4.58 4.49 1rikA49 CYS 5 HB2 0.49 -0.04 0.10 -0.04 2.97 3.47 1rikA49 CYS 5 HB3 0.23 0.20 0.17 -0.04 2.97 3.53 1rikA49 PRO 6 HA 0.01 0.13 0.42 -0.51 4.44 4.50 1rikA49 PRO 6 HB2 -0.03 0.04 0.02 -0.04 2.28 2.26 1rikA49 PRO 6 HB3 -0.01 0.03 0.12 -0.04 2.02 2.13 1rikA49 PRO 6 HG2 -0.08 0.02 0.07 -0.04 2.03 1.99 1rikA49 PRO 6 HG3 -0.05 0.04 0.09 -0.04 2.03 2.07 1rikA49 PRO 6 HD2 -0.04 -0.00 0.26 -0.04 3.68 3.85 1rikA49 PRO 6 HD3 -0.02 0.20 0.26 -0.04 3.65 4.06 1rikA49 GLU 7 H -0.08 -0.05 -0.18 -0.55 8.60 7.75 1rikA49 GLU 7 HA -0.08 0.21 0.79 -0.75 4.29 4.46 1rikA49 GLU 7 HB2 -0.36 -0.04 0.05 -0.04 2.09 1.69 1rikA49 GLU 7 HB3 -0.67 -0.03 -0.01 -0.04 1.99 1.24 1rikA49 GLU 7 HG2 -0.12 0.04 0.04 -0.04 2.34 2.26 1rikA49 GLU 7 HG3 -0.24 0.02 -0.02 -0.04 2.34 2.06 1rikA49 CYS 8 H 0.05 -0.10 -0.01 -0.55 8.50 7.89 1rikA49 CYS 8 HA 0.08 0.29 0.86 -0.75 4.58 5.05 1rikA49 CYS 8 HB2 0.15 0.06 0.08 -0.04 2.97 3.23 1rikA49 CYS 8 HB3 0.34 0.02 -0.07 -0.04 2.97 3.22 1rikA49 PRO 9 HA 0.05 0.22 0.54 -0.51 4.44 4.74 1rikA49 PRO 9 HB2 -0.00 0.01 0.21 -0.04 2.28 2.45 1rikA49 PRO 9 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 1rikA49 PRO 9 HG2 0.02 0.01 0.02 -0.04 2.03 2.03 1rikA49 PRO 9 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1rikA49 PRO 9 HD2 0.07 0.06 0.08 -0.04 3.68 3.84 1rikA49 PRO 9 HD3 0.06 0.18 0.18 -0.04 3.65 4.03 1rikA49 LYS 10 H 0.16 0.15 -0.49 -0.55 8.42 7.69 1rikA49 LYS 10 HA -0.01 0.18 0.71 -0.75 4.32 4.45 1rikA49 LYS 10 HB2 0.31 -0.06 -0.02 -0.04 1.87 2.06 1rikA49 LYS 10 HB3 0.08 0.01 0.01 -0.04 1.79 1.85 1rikA49 LYS 10 HG2 0.02 -0.04 -0.17 -0.04 1.46 1.23 1rikA49 LYS 10 HG3 -0.20 -0.00 -0.06 -0.04 1.46 1.15 1rikA49 LYS 10 HD2 -0.17 0.01 0.01 -0.04 1.69 1.50 1rikA49 LYS 10 HD3 -0.06 0.04 -0.06 -0.04 1.68 1.55 1rikA49 LYS 10 HE2 -0.22 -0.00 -0.05 -0.04 2.99 2.67 1rikA49 LYS 10 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.83 1rikA49 ARG 11 H -0.20 0.21 0.17 -0.55 8.46 8.08 1rikA49 ARG 11 HA 0.32 0.34 0.82 -0.75 4.34 5.06 1rikA49 ARG 11 HB2 0.29 -0.05 0.07 -0.04 1.90 2.17 1rikA49 ARG 11 HB3 0.26 -0.04 0.02 -0.04 1.80 2.01 1rikA49 ARG 11 HG2 0.02 0.02 -0.12 -0.04 1.67 1.55 1rikA49 ARG 11 HG3 0.09 0.17 -0.59 -0.04 1.67 1.30 1rikA49 ARG 11 HD2 -0.02 -0.12 -0.03 -0.04 3.22 3.01 1rikA49 ARG 11 HD3 -0.10 -0.05 -0.02 -0.04 3.22 3.01 1rikA49 PHE 12 H 0.49 0.28 0.16 -0.55 8.34 8.71 1rikA49 PHE 12 HA 0.10 0.20 0.88 -0.75 4.62 5.04 1rikA49 PHE 12 HB2 0.17 0.11 0.04 -0.04 3.15 3.43 1rikA49 PHE 12 HB3 0.13 -0.12 0.07 -0.04 3.06 3.10 1rikA49 PHE 12 HD2 0.15 -0.05 -0.29 -0.04 7.28 7.05 1rikA49 PHE 12 HE2 0.02 -0.00 -0.17 -0.04 7.38 7.18 1rikA49 PHE 12 HZ -0.53 0.03 -0.06 -0.04 7.32 6.72 1rikA49 MET 13 H 0.15 0.20 0.19 -0.55 8.47 8.46 1rikA49 MET 13 HA 0.08 0.10 0.59 -0.75 4.52 4.54 1rikA49 MET 13 HB2 0.04 -0.03 0.14 -0.04 2.15 2.27 1rikA49 MET 13 HB3 0.02 0.05 0.05 -0.04 2.03 2.11 1rikA49 MET 13 HG2 -0.02 0.06 0.02 -0.04 2.63 2.65 1rikA49 MET 13 HG3 -0.02 -0.05 -0.02 -0.04 2.56 2.43 1rikA49 MET 13 HE3 -0.17 0.03 -0.01 -0.04 2.10 1.91 1rikA49 ARG 14 H 0.19 -0.02 -0.05 -0.55 8.46 8.02 1rikA49 ARG 14 HA 0.05 0.27 0.81 -0.75 4.34 4.71 1rikA49 ARG 14 HB2 -0.00 -0.03 0.07 -0.04 1.90 1.89 1rikA49 ARG 14 HB3 -0.17 -0.18 0.10 -0.04 1.80 1.51 1rikA49 ARG 14 HG2 -0.53 0.05 0.03 -0.04 1.67 1.18 1rikA49 ARG 14 HG3 -0.12 0.12 -0.01 -0.04 1.67 1.62 1rikA49 ARG 14 HD2 -0.05 0.11 -0.02 -0.04 3.22 3.22 1rikA49 ARG 14 HD3 0.01 -0.12 -0.16 -0.04 3.22 2.91 1rikA49 SER 15 H 0.05 0.16 0.18 -0.55 8.46 8.30 1rikA49 SER 15 HA -0.01 0.23 0.70 -0.75 4.49 4.66 1rikA49 SER 15 HB2 0.05 0.10 0.06 -0.04 3.95 4.12 1rikA49 SER 15 HB3 0.12 0.03 0.13 -0.04 3.93 4.18 1rikA49 ASP 16 H -0.01 0.08 0.12 -0.55 8.40 8.05 1rikA49 ASP 16 HA -0.03 0.19 0.47 -0.75 4.63 4.51 1rikA49 ASP 16 HB2 0.04 0.10 0.04 -0.04 2.71 2.86 1rikA49 ASP 16 HB3 0.01 0.05 0.11 -0.04 2.70 2.83 1rikA49 HIS 17 H 0.10 -0.00 -0.19 -0.55 8.41 7.77 1rikA49 HIS 17 HA -0.01 0.17 0.38 -0.75 4.63 4.42 1rikA49 HIS 17 HB2 0.09 -0.12 0.01 -0.04 3.26 3.20 1rikA49 HIS 17 HB3 0.12 0.09 -0.05 -0.04 3.20 3.31 1rikA49 HIS 17 HD2 0.02 -0.06 -0.11 -0.04 6.97 6.77 1rikA49 HIS 17 HE1 0.04 0.05 0.00 -0.04 7.75 7.80 1rikA49 LEU 18 H 0.00 0.10 -0.53 -0.55 8.37 7.39 1rikA49 LEU 18 HA -1.29 0.05 0.29 -0.75 4.35 2.65 1rikA49 LEU 18 HB2 -0.04 0.17 0.08 -0.04 1.64 1.80 1rikA49 LEU 18 HB3 -0.23 0.12 0.05 -0.04 1.64 1.54 1rikA49 LEU 18 HG -1.00 -0.05 -0.11 -0.04 1.64 0.44 1rikA49 LEU 18 HD13 0.38 -0.02 -0.12 -0.04 0.93 1.13 1rikA49 LEU 18 HD23 -0.23 0.01 -0.27 -0.04 0.89 0.37 1rikA49 THR 19 H -0.18 0.38 -0.32 -0.55 8.28 7.61 1rikA49 THR 19 HA -0.28 0.02 0.37 -0.75 4.39 3.75 1rikA49 THR 19 HB -0.11 0.10 0.09 -0.04 4.32 4.37 1rikA49 THR 19 HG23 -0.11 -0.00 -0.04 -0.04 1.22 1.02 1rikA49 LEU 20 H -0.10 0.29 -0.47 -0.55 8.37 7.55 1rikA49 LEU 20 HA -0.06 0.03 0.36 -0.75 4.35 3.92 1rikA49 LEU 20 HB2 -0.03 0.03 0.15 -0.04 1.64 1.74 1rikA49 LEU 20 HB3 -0.03 0.16 0.12 -0.04 1.64 1.84 1rikA49 LEU 20 HG -0.03 -0.01 0.08 -0.04 1.64 1.64 1rikA49 LEU 20 HD13 -0.06 -0.02 -0.00 -0.04 0.93 0.81 1rikA49 LEU 20 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 1rikA49 HIS 21 H -0.12 0.36 -0.39 -0.55 8.41 7.71 1rikA49 HIS 21 HA -0.03 0.05 0.46 -0.75 4.63 4.36 1rikA49 HIS 21 HB2 0.12 -0.04 0.07 -0.04 3.26 3.36 1rikA49 HIS 21 HB3 -0.40 0.09 0.17 -0.04 3.20 3.01 1rikA49 HIS 21 HD2 -0.05 -0.06 -0.54 -0.04 6.97 6.28 1rikA49 HIS 21 HE1 0.17 -0.06 -0.06 -0.04 7.75 7.76 1rikA49 ILE 22 H -0.65 0.38 -0.08 -0.55 8.25 7.34 1rikA49 ILE 22 HA -0.13 -0.01 0.37 -0.75 4.18 3.65 1rikA49 ILE 22 HB -0.23 0.12 0.07 -0.04 1.89 1.81 1rikA49 ILE 22 HG12 -0.50 -0.09 0.03 -0.04 1.49 0.89 1rikA49 ILE 22 HG13 -1.42 0.08 0.10 -0.04 1.21 -0.07 1rikA49 ILE 22 HG23 -0.01 -0.03 0.10 -0.04 0.93 0.95 1rikA49 ILE 22 HD13 -0.30 -0.01 -0.13 -0.04 0.88 0.40 1rikA49 LEU 23 H -0.09 0.28 -0.99 -0.55 8.37 7.03 1rikA49 LEU 23 HA -0.03 0.03 0.41 -0.75 4.35 4.00 1rikA49 LEU 23 HB2 -0.04 0.41 0.16 -0.04 1.64 2.13 1rikA49 LEU 23 HB3 -0.02 -0.04 -0.03 -0.04 1.64 1.51 1rikA49 LEU 23 HG -0.03 -0.04 0.05 -0.04 1.64 1.57 1rikA49 LEU 23 HD13 -0.06 -0.03 -0.03 -0.04 0.93 0.77 1rikA49 LEU 23 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 1rikA49 LEU 24 H -0.04 0.45 -0.09 -0.55 8.37 8.14 1rikA49 LEU 24 HA -0.02 0.05 0.43 -0.75 4.35 4.06 1rikA49 LEU 24 HB2 -0.08 0.02 -0.02 -0.04 1.64 1.52 1rikA49 LEU 24 HB3 -0.03 -0.03 0.11 -0.04 1.64 1.65 1rikA49 LEU 24 HG -0.01 0.24 0.25 -0.04 1.64 2.08 1rikA49 LEU 24 HD13 -0.22 -0.10 -0.05 -0.04 0.93 0.51 1rikA49 LEU 24 HD23 -0.01 -0.03 0.04 -0.04 0.89 0.84 1rikA49 HIS 25 H -0.04 0.17 -0.49 -0.55 8.41 7.51 1rikA49 HIS 25 HA 0.02 0.03 0.25 -0.75 4.63 4.18 1rikA49 HIS 25 HB2 -0.03 0.31 0.12 -0.04 3.26 3.62 1rikA49 HIS 25 HB3 -0.01 -0.01 -0.05 -0.04 3.20 3.10 1rikA49 HIS 25 HD2 -0.05 -0.05 0.06 -0.04 6.97 6.88 1rikA49 HIS 25 HE1 0.08 0.02 -0.11 -0.04 7.75 7.71 1rikA49 GLU 26 H 0.05 0.28 -0.40 -0.55 8.60 7.98 1rikA49 GLU 26 HA 0.03 -0.01 0.35 -0.75 4.29 3.90 1rikA49 GLU 26 HB2 0.01 0.11 0.17 -0.04 2.09 2.33 1rikA49 GLU 26 HB3 0.01 -0.01 0.03 -0.04 1.99 1.97 1rikA49 GLU 26 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 1rikA49 GLU 26 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 1rikA49 ASN 27 H 0.02 0.24 -0.30 -0.55 8.53 7.93 1rikA49 ASN 27 HA 0.01 0.10 0.78 -0.75 4.76 4.90 1rikA49 ASN 27 HB2 0.00 -0.04 0.04 -0.04 2.88 2.84 1rikA49 ASN 27 HB3 0.00 0.03 0.22 -0.04 2.79 3.00 1rikA49 ASN 27 HD21 0.00 0.01 0.02 -0.04 7.03 7.03 1rikA49 ASN 27 HD22 0.00 -0.04 -0.04 -0.04 7.74 7.62 1rikA49 LYS 28 H 0.02 0.36 0.01 -0.55 8.42 8.25 1rikA49 LYS 28 HA 0.02 0.01 0.67 -0.75 4.32 4.26 1rikA49 LYS 28 HB2 0.07 0.27 -0.20 -0.04 1.87 1.98 1rikA49 LYS 28 HB3 0.06 -0.05 -0.04 -0.04 1.79 1.72 1rikA49 LYS 28 HG2 0.04 -0.12 0.06 -0.04 1.46 1.39 1rikA49 LYS 28 HG3 0.03 0.16 -0.03 -0.04 1.46 1.58 1rikA49 LYS 28 HD2 0.22 0.01 -0.06 -0.04 1.69 1.82 1rikA49 LYS 28 HD3 0.10 -0.03 -0.05 -0.04 1.68 1.65 1rikA49 LYS 28 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 1rikA49 LYS 28 HE3 -0.00 -0.03 -0.10 -0.04 2.99 2.82 1rikA49 LYS 29 H 0.02 0.13 0.02 -0.55 8.42 8.03 1rikA49 LYS 29 HA 0.01 0.26 0.70 -0.75 4.32 4.54 1rikA49 LYS 29 HB2 0.01 0.02 0.06 -0.04 1.87 1.92 1rikA49 LYS 29 HB3 0.01 0.02 -0.03 -0.04 1.79 1.74 1rikA49 LYS 29 HG2 0.01 0.01 0.04 -0.04 1.46 1.47 1rikA49 LYS 29 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 1rikA49 LYS 29 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1rikA49 LYS 29 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1rikA49 LYS 29 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1rikA49 LYS 29 HE3 0.01 0.01 0.02 -0.04 2.99 2.98