============================================================================= 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 -11.354 11.249 5.341 -99.200 -91.000 PHE 3 1.000 -1.729 11.717 -1.903 -99.200 -91.000 PHE 12 1.000 -2.683 6.168 5.222 -99.200 -91.000 HIS 17 0.900 3.464 10.035 7.443 -99.200 -91.000 HIS 21 0.900 -2.236 2.592 2.468 -99.200 -91.000 HIS 25 0.900 -3.252 -2.466 -0.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA14 TYR 1 H -0.05 0.00 -0.01 -0.55 8.29 7.68 1rikA14 TYR 1 HA 0.05 -0.14 0.13 -0.75 4.56 3.84 1rikA14 TYR 1 HB2 0.04 0.03 -0.10 -0.04 3.06 2.99 1rikA14 TYR 1 HB3 0.08 -0.01 -0.07 -0.04 2.98 2.94 1rikA14 TYR 1 HD2 0.02 -0.02 -0.04 -0.04 7.15 7.07 1rikA14 TYR 1 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 1rikA14 LYS 2 H 0.24 0.08 0.02 -0.55 8.42 8.21 1rikA14 LYS 2 HA 0.14 0.12 0.64 -0.75 4.32 4.47 1rikA14 LYS 2 HB2 0.15 -0.05 0.17 -0.04 1.87 2.10 1rikA14 LYS 2 HB3 0.25 0.20 0.26 -0.04 1.79 2.45 1rikA14 LYS 2 HG2 0.20 0.01 -0.11 -0.04 1.46 1.52 1rikA14 LYS 2 HG3 0.48 -0.03 -0.28 -0.04 1.46 1.60 1rikA14 LYS 2 HD2 0.12 0.00 0.05 -0.04 1.69 1.82 1rikA14 LYS 2 HD3 0.11 -0.01 0.05 -0.04 1.68 1.79 1rikA14 LYS 2 HE2 0.17 0.03 0.00 -0.04 2.99 3.15 1rikA14 LYS 2 HE3 0.10 -0.00 0.02 -0.04 2.99 3.07 1rikA14 PHE 3 H 0.37 0.30 0.21 -0.55 8.34 8.66 1rikA14 PHE 3 HA 0.08 0.26 0.90 -0.75 4.62 5.11 1rikA14 PHE 3 HB2 0.10 0.08 0.07 -0.04 3.15 3.36 1rikA14 PHE 3 HB3 0.07 -0.03 -0.02 -0.04 3.06 3.04 1rikA14 PHE 3 HD2 0.02 -0.02 -0.21 -0.04 7.28 7.03 1rikA14 PHE 3 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 1rikA14 PHE 3 HZ 0.00 0.00 -0.00 -0.04 7.32 7.29 1rikA14 ALA 4 H 0.08 0.22 0.12 -0.55 8.40 8.27 1rikA14 ALA 4 HA 0.19 0.33 0.78 -0.75 4.34 4.88 1rikA14 ALA 4 HB3 0.06 0.04 -0.09 -0.04 1.41 1.37 1rikA14 CYS 5 H 0.22 0.30 0.19 -0.55 8.50 8.66 1rikA14 CYS 5 HA 0.10 0.08 0.55 -0.75 4.58 4.56 1rikA14 CYS 5 HB2 0.49 -0.03 0.12 -0.04 2.97 3.51 1rikA14 CYS 5 HB3 0.23 0.14 0.19 -0.04 2.97 3.49 1rikA14 PRO 6 HA 0.00 0.14 0.42 -0.51 4.44 4.50 1rikA14 PRO 6 HB2 -0.02 0.04 0.04 -0.04 2.28 2.30 1rikA14 PRO 6 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1rikA14 PRO 6 HG2 -0.04 0.02 0.05 -0.04 2.03 2.02 1rikA14 PRO 6 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1rikA14 PRO 6 HD2 -0.00 -0.00 0.26 -0.04 3.68 3.90 1rikA14 PRO 6 HD3 0.02 0.21 0.28 -0.04 3.65 4.12 1rikA14 GLU 7 H -0.03 -0.07 -0.24 -0.55 8.60 7.71 1rikA14 GLU 7 HA -0.06 0.21 0.82 -0.75 4.29 4.51 1rikA14 GLU 7 HB2 -0.23 -0.02 0.03 -0.04 2.09 1.83 1rikA14 GLU 7 HB3 -0.45 -0.05 0.03 -0.04 1.99 1.48 1rikA14 GLU 7 HG2 -0.11 0.02 -0.01 -0.04 2.34 2.20 1rikA14 GLU 7 HG3 -0.12 0.02 0.02 -0.04 2.34 2.21 1rikA14 CYS 8 H 0.06 -0.10 0.01 -0.55 8.50 7.92 1rikA14 CYS 8 HA 0.06 0.29 0.87 -0.75 4.58 5.05 1rikA14 CYS 8 HB2 0.13 0.06 0.09 -0.04 2.97 3.20 1rikA14 CYS 8 HB3 0.26 0.02 -0.06 -0.04 2.97 3.16 1rikA14 PRO 9 HA 0.03 0.22 0.53 -0.51 4.44 4.70 1rikA14 PRO 9 HB2 -0.02 0.01 0.21 -0.04 2.28 2.44 1rikA14 PRO 9 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1rikA14 PRO 9 HG2 -0.00 0.01 0.02 -0.04 2.03 2.01 1rikA14 PRO 9 HG3 0.01 0.05 0.06 -0.04 2.03 2.12 1rikA14 PRO 9 HD2 0.04 0.06 0.08 -0.04 3.68 3.83 1rikA14 PRO 9 HD3 0.04 0.18 0.19 -0.04 3.65 4.02 1rikA14 LYS 10 H 0.13 0.16 -0.44 -0.55 8.42 7.71 1rikA14 LYS 10 HA -0.07 0.17 0.72 -0.75 4.32 4.39 1rikA14 LYS 10 HB2 0.38 -0.06 -0.02 -0.04 1.87 2.12 1rikA14 LYS 10 HB3 0.09 0.01 0.02 -0.04 1.79 1.87 1rikA14 LYS 10 HG2 0.02 -0.07 -0.16 -0.04 1.46 1.21 1rikA14 LYS 10 HG3 -0.25 -0.01 -0.06 -0.04 1.46 1.11 1rikA14 LYS 10 HD2 -0.15 0.03 -0.02 -0.04 1.69 1.50 1rikA14 LYS 10 HD3 -0.09 0.03 -0.07 -0.04 1.68 1.51 1rikA14 LYS 10 HE2 -0.35 0.00 -0.06 -0.04 2.99 2.54 1rikA14 LYS 10 HE3 -0.22 -0.03 -0.04 -0.04 2.99 2.66 1rikA14 ARG 11 H -0.27 0.20 0.17 -0.55 8.46 8.01 1rikA14 ARG 11 HA 0.20 0.34 0.90 -0.75 4.34 5.03 1rikA14 ARG 11 HB2 -0.27 -0.06 0.02 -0.04 1.90 1.54 1rikA14 ARG 11 HB3 -0.42 0.12 -0.09 -0.04 1.80 1.37 1rikA14 ARG 11 HG2 -0.38 -0.08 0.20 -0.04 1.67 1.37 1rikA14 ARG 11 HG3 -0.60 -0.04 0.00 -0.04 1.67 0.99 1rikA14 ARG 11 HD2 -1.60 -0.00 -0.02 -0.04 3.22 1.56 1rikA14 ARG 11 HD3 -0.58 0.09 -0.12 -0.04 3.22 2.56 1rikA14 PHE 12 H 0.47 0.34 0.17 -0.55 8.34 8.78 1rikA14 PHE 12 HA 0.07 0.21 0.95 -0.75 4.62 5.09 1rikA14 PHE 12 HB2 0.10 0.08 0.07 -0.04 3.15 3.37 1rikA14 PHE 12 HB3 0.10 -0.12 0.07 -0.04 3.06 3.07 1rikA14 PHE 12 HD2 0.12 -0.04 -0.29 -0.04 7.28 7.02 1rikA14 PHE 12 HE2 0.01 0.00 -0.18 -0.04 7.38 7.18 1rikA14 PHE 12 HZ -0.40 0.04 -0.06 -0.04 7.32 6.85 1rikA14 MET 13 H 0.15 0.19 0.19 -0.55 8.47 8.44 1rikA14 MET 13 HA 0.13 0.06 0.51 -0.75 4.52 4.46 1rikA14 MET 13 HB2 0.04 -0.04 0.15 -0.04 2.15 2.26 1rikA14 MET 13 HB3 0.03 0.05 0.06 -0.04 2.03 2.14 1rikA14 MET 13 HG2 0.08 0.02 0.05 -0.04 2.63 2.74 1rikA14 MET 13 HG3 0.07 -0.00 0.09 -0.04 2.56 2.67 1rikA14 MET 13 HE3 0.03 0.01 0.03 -0.04 2.10 2.13 1rikA14 ARG 14 H 0.07 -0.02 -0.08 -0.55 8.46 7.88 1rikA14 ARG 14 HA -0.07 0.29 0.81 -0.75 4.34 4.62 1rikA14 ARG 14 HB2 -0.38 -0.01 0.09 -0.04 1.90 1.55 1rikA14 ARG 14 HB3 -0.23 -0.22 0.08 -0.04 1.80 1.39 1rikA14 ARG 14 HG2 -0.25 0.04 0.05 -0.04 1.67 1.47 1rikA14 ARG 14 HG3 -0.17 0.11 -0.08 -0.04 1.67 1.49 1rikA14 ARG 14 HD2 -0.28 0.06 -0.02 -0.04 3.22 2.94 1rikA14 ARG 14 HD3 -1.17 -0.06 0.02 -0.04 3.22 1.97 1rikA14 SER 15 H -0.20 0.18 0.18 -0.55 8.46 8.07 1rikA14 SER 15 HA -1.31 0.21 0.65 -0.75 4.49 3.29 1rikA14 SER 15 HB2 -1.32 0.10 0.06 -0.04 3.95 2.76 1rikA14 SER 15 HB3 -0.30 0.06 0.11 -0.04 3.93 3.76 1rikA14 ASP 16 H -0.18 0.09 0.10 -0.55 8.40 7.87 1rikA14 ASP 16 HA -0.14 0.18 0.43 -0.75 4.63 4.35 1rikA14 ASP 16 HB2 -0.03 0.10 0.06 -0.04 2.71 2.80 1rikA14 ASP 16 HB3 -0.06 0.03 0.11 -0.04 2.70 2.74 1rikA14 HIS 17 H 0.03 -0.03 -0.37 -0.55 8.41 7.48 1rikA14 HIS 17 HA -0.06 0.17 0.38 -0.75 4.63 4.37 1rikA14 HIS 17 HB2 0.02 -0.13 0.01 -0.04 3.26 3.12 1rikA14 HIS 17 HB3 0.15 0.09 -0.07 -0.04 3.20 3.32 1rikA14 HIS 17 HD2 -0.03 -0.06 -0.11 -0.04 6.97 6.73 1rikA14 HIS 17 HE1 0.03 0.06 -0.00 -0.04 7.75 7.80 1rikA14 LEU 18 H -0.16 0.23 -0.29 -0.55 8.37 7.60 1rikA14 LEU 18 HA -1.93 0.06 0.30 -0.75 4.35 2.03 1rikA14 LEU 18 HB2 -0.13 0.00 0.05 -0.04 1.64 1.52 1rikA14 LEU 18 HB3 -0.22 0.11 0.03 -0.04 1.64 1.53 1rikA14 LEU 18 HG -0.36 -0.04 -0.14 -0.04 1.64 1.07 1rikA14 LEU 18 HD13 0.47 0.01 -0.38 -0.04 0.93 0.99 1rikA14 LEU 18 HD23 -0.03 0.01 -0.34 -0.04 0.89 0.49 1rikA14 THR 19 H -0.29 0.38 -0.35 -0.55 8.28 7.47 1rikA14 THR 19 HA -0.22 0.03 0.36 -0.75 4.39 3.80 1rikA14 THR 19 HB -0.16 0.02 0.10 -0.04 4.32 4.25 1rikA14 THR 19 HG23 -0.08 -0.00 -0.06 -0.04 1.22 1.04 1rikA14 LEU 20 H -0.17 0.31 -0.49 -0.55 8.37 7.47 1rikA14 LEU 20 HA -0.09 0.03 0.41 -0.75 4.35 3.96 1rikA14 LEU 20 HB2 -0.09 0.12 0.17 -0.04 1.64 1.81 1rikA14 LEU 20 HB3 -0.10 0.10 0.13 -0.04 1.64 1.73 1rikA14 LEU 20 HG -0.05 -0.01 -0.00 -0.04 1.64 1.53 1rikA14 LEU 20 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 1rikA14 LEU 20 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.71 1rikA14 HIS 21 H -0.19 0.35 -0.29 -0.55 8.41 7.74 1rikA14 HIS 21 HA -0.06 0.04 0.42 -0.75 4.63 4.28 1rikA14 HIS 21 HB2 0.07 -0.04 0.06 -0.04 3.26 3.31 1rikA14 HIS 21 HB3 -0.51 0.05 0.17 -0.04 3.20 2.88 1rikA14 HIS 21 HD2 -0.09 -0.08 -0.71 -0.04 6.97 6.05 1rikA14 HIS 21 HE1 0.17 -0.07 -0.03 -0.04 7.75 7.77 1rikA14 ILE 22 H -0.73 0.46 -0.10 -0.55 8.25 7.33 1rikA14 ILE 22 HA -0.12 -0.03 0.35 -0.75 4.18 3.62 1rikA14 ILE 22 HB -0.18 0.15 0.05 -0.04 1.89 1.88 1rikA14 ILE 22 HG12 -0.41 -0.11 0.05 -0.04 1.49 0.98 1rikA14 ILE 22 HG13 -1.23 0.18 0.12 -0.04 1.21 0.24 1rikA14 ILE 22 HG23 0.06 -0.03 0.09 -0.04 0.93 1.01 1rikA14 ILE 22 HD13 -0.17 -0.01 -0.10 -0.04 0.88 0.56 1rikA14 LEU 23 H -0.09 0.31 -0.87 -0.55 8.37 7.17 1rikA14 LEU 23 HA -0.01 0.00 0.37 -0.75 4.35 3.96 1rikA14 LEU 23 HB2 -0.04 -0.04 0.10 -0.04 1.64 1.63 1rikA14 LEU 23 HB3 -0.04 0.33 0.14 -0.04 1.64 2.03 1rikA14 LEU 23 HG -0.02 0.03 -0.24 -0.04 1.64 1.37 1rikA14 LEU 23 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.91 1rikA14 LEU 23 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 1rikA14 LEU 24 H -0.03 0.67 -0.20 -0.55 8.37 8.26 1rikA14 LEU 24 HA -0.03 0.15 0.42 -0.75 4.35 4.13 1rikA14 LEU 24 HB2 -0.18 -0.05 0.03 -0.04 1.64 1.40 1rikA14 LEU 24 HB3 -0.08 -0.08 0.03 -0.04 1.64 1.47 1rikA14 LEU 24 HG 0.00 0.09 0.20 -0.04 1.64 1.90 1rikA14 LEU 24 HD13 0.05 -0.06 0.04 -0.04 0.93 0.92 1rikA14 LEU 24 HD23 -0.01 -0.03 0.05 -0.04 0.89 0.86 1rikA14 HIS 25 H -0.12 0.23 -0.25 -0.55 8.41 7.72 1rikA14 HIS 25 HA 0.03 -0.01 0.27 -0.75 4.63 4.17 1rikA14 HIS 25 HB2 0.00 0.19 0.10 -0.04 3.26 3.52 1rikA14 HIS 25 HB3 0.02 -0.02 0.00 -0.04 3.20 3.15 1rikA14 HIS 25 HD2 -0.00 0.00 0.13 -0.04 6.97 7.05 1rikA14 HIS 25 HE1 0.08 0.00 -0.07 -0.04 7.75 7.72 1rikA14 GLU 26 H 0.07 0.23 -0.47 -0.55 8.60 7.88 1rikA14 GLU 26 HA 0.04 -0.01 0.44 -0.75 4.29 4.01 1rikA14 GLU 26 HB2 0.01 0.23 0.19 -0.04 2.09 2.48 1rikA14 GLU 26 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 1rikA14 GLU 26 HG2 0.02 -0.04 0.02 -0.04 2.34 2.29 1rikA14 GLU 26 HG3 0.04 0.00 0.03 -0.04 2.34 2.37 1rikA14 ASN 27 H 0.01 0.37 0.00 -0.55 8.53 8.37 1rikA14 ASN 27 HA 0.01 0.10 0.82 -0.75 4.76 4.93 1rikA14 ASN 27 HB2 0.00 -0.05 -0.16 -0.04 2.88 2.63 1rikA14 ASN 27 HB3 0.00 -0.02 -0.04 -0.04 2.79 2.69 1rikA14 ASN 27 HD21 -0.00 0.17 -0.18 -0.04 7.03 6.98 1rikA14 ASN 27 HD22 0.00 -0.06 0.03 -0.04 7.74 7.66 1rikA14 LYS 28 H 0.01 0.09 0.12 -0.55 8.42 8.09 1rikA14 LYS 28 HA -0.01 0.09 0.59 -0.75 4.32 4.24 1rikA14 LYS 28 HB2 0.00 -0.01 0.11 -0.04 1.87 1.94 1rikA14 LYS 28 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.72 1rikA14 LYS 28 HG2 0.01 -0.03 0.00 -0.04 1.46 1.39 1rikA14 LYS 28 HG3 0.00 0.10 -0.06 -0.04 1.46 1.46 1rikA14 LYS 28 HD2 0.02 0.07 -0.02 -0.04 1.69 1.72 1rikA14 LYS 28 HD3 0.01 -0.03 0.07 -0.04 1.68 1.69 1rikA14 LYS 28 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1rikA14 LYS 28 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1rikA14 LYS 29 H -0.01 0.09 0.10 -0.55 8.42 8.04 1rikA14 LYS 29 HA -0.00 0.19 0.51 -0.75 4.32 4.25 1rikA14 LYS 29 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.84 1rikA14 LYS 29 HB3 -0.01 0.11 -0.17 -0.04 1.79 1.69 1rikA14 LYS 29 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.42 1rikA14 LYS 29 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 1rikA14 LYS 29 HD2 -0.01 0.14 -0.35 -0.04 1.69 1.43 1rikA14 LYS 29 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 1rikA14 LYS 29 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.81 1rikA14 LYS 29 HE3 -0.01 -0.01 -0.13 -0.04 2.99 2.80