============================================================================= 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 -10.221 11.797 7.892 -99.200 -91.000 PHE 3 1.000 -1.741 12.053 -1.922 -99.200 -91.000 PHE 12 1.000 -2.789 6.298 5.123 -99.200 -91.000 HIS 17 0.900 3.782 9.852 7.399 -99.200 -91.000 HIS 21 0.900 -2.204 2.566 2.510 -99.200 -91.000 HIS 25 0.900 -3.372 -2.367 -0.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA17 TYR 1 H -0.03 0.00 -0.28 -0.55 8.29 7.43 1rikA17 TYR 1 HA 0.06 -0.04 -0.08 -0.75 4.56 3.75 1rikA17 TYR 1 HB2 0.03 -0.02 0.01 -0.04 3.06 3.04 1rikA17 TYR 1 HB3 0.03 0.04 0.07 -0.04 2.98 3.08 1rikA17 TYR 1 HD2 0.01 0.01 -0.03 -0.04 7.15 7.10 1rikA17 TYR 1 HE2 -0.02 0.01 -0.00 -0.04 6.85 6.80 1rikA17 LYS 2 H 0.16 -0.03 -0.25 -0.55 8.42 7.75 1rikA17 LYS 2 HA 0.16 0.17 0.78 -0.75 4.32 4.68 1rikA17 LYS 2 HB2 0.19 0.03 0.25 -0.04 1.87 2.30 1rikA17 LYS 2 HB3 0.29 -0.04 -0.01 -0.04 1.79 1.98 1rikA17 LYS 2 HG2 0.12 -0.07 -0.06 -0.04 1.46 1.40 1rikA17 LYS 2 HG3 0.09 0.17 0.16 -0.04 1.46 1.84 1rikA17 LYS 2 HD2 0.14 -0.02 0.03 -0.04 1.69 1.80 1rikA17 LYS 2 HD3 0.10 0.03 0.01 -0.04 1.68 1.79 1rikA17 LYS 2 HE2 0.06 -0.00 0.02 -0.04 2.99 3.02 1rikA17 LYS 2 HE3 0.06 -0.02 0.03 -0.04 2.99 3.02 1rikA17 PHE 3 H 0.38 0.48 0.23 -0.55 8.34 8.88 1rikA17 PHE 3 HA 0.08 0.21 0.74 -0.75 4.62 4.89 1rikA17 PHE 3 HB2 0.10 0.09 0.12 -0.04 3.15 3.42 1rikA17 PHE 3 HB3 0.08 -0.01 0.02 -0.04 3.06 3.11 1rikA17 PHE 3 HD2 0.02 -0.01 -0.14 -0.04 7.28 7.11 1rikA17 PHE 3 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 1rikA17 PHE 3 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 1rikA17 ALA 4 H 0.07 0.22 0.16 -0.55 8.40 8.30 1rikA17 ALA 4 HA 0.24 0.30 0.80 -0.75 4.34 4.93 1rikA17 ALA 4 HB3 0.08 0.04 -0.07 -0.04 1.41 1.41 1rikA17 CYS 5 H 0.24 0.38 0.19 -0.55 8.50 8.77 1rikA17 CYS 5 HA 0.11 0.10 0.63 -0.75 4.58 4.67 1rikA17 CYS 5 HB2 0.52 -0.04 0.09 -0.04 2.97 3.51 1rikA17 CYS 5 HB3 0.24 0.16 0.18 -0.04 2.97 3.51 1rikA17 PRO 6 HA 0.01 0.14 0.44 -0.51 4.44 4.51 1rikA17 PRO 6 HB2 -0.03 0.04 0.04 -0.04 2.28 2.29 1rikA17 PRO 6 HB3 -0.01 0.04 0.11 -0.04 2.02 2.11 1rikA17 PRO 6 HG2 -0.05 0.02 0.05 -0.04 2.03 2.01 1rikA17 PRO 6 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 1rikA17 PRO 6 HD2 -0.01 -0.00 0.27 -0.04 3.68 3.89 1rikA17 PRO 6 HD3 0.02 0.22 0.29 -0.04 3.65 4.14 1rikA17 GLU 7 H -0.05 -0.05 -0.19 -0.55 8.60 7.76 1rikA17 GLU 7 HA -0.07 0.20 0.78 -0.75 4.29 4.45 1rikA17 GLU 7 HB2 -0.35 -0.06 0.08 -0.04 2.09 1.72 1rikA17 GLU 7 HB3 -0.57 -0.01 -0.02 -0.04 1.99 1.35 1rikA17 GLU 7 HG2 -0.12 0.02 0.02 -0.04 2.34 2.23 1rikA17 GLU 7 HG3 -0.13 0.02 -0.00 -0.04 2.34 2.19 1rikA17 CYS 8 H 0.07 -0.10 0.00 -0.55 8.50 7.93 1rikA17 CYS 8 HA 0.09 0.29 0.86 -0.75 4.58 5.07 1rikA17 CYS 8 HB2 0.15 0.07 0.09 -0.04 2.97 3.24 1rikA17 CYS 8 HB3 0.35 0.02 -0.05 -0.04 2.97 3.24 1rikA17 PRO 9 HA 0.07 0.22 0.53 -0.51 4.44 4.75 1rikA17 PRO 9 HB2 0.04 0.01 0.21 -0.04 2.28 2.50 1rikA17 PRO 9 HB3 0.04 0.06 0.07 -0.04 2.02 2.15 1rikA17 PRO 9 HG2 0.03 0.01 0.02 -0.04 2.03 2.05 1rikA17 PRO 9 HG3 0.04 0.05 0.06 -0.04 2.03 2.14 1rikA17 PRO 9 HD2 0.07 0.06 0.09 -0.04 3.68 3.86 1rikA17 PRO 9 HD3 0.07 0.18 0.19 -0.04 3.65 4.04 1rikA17 LYS 10 H 0.16 0.15 -0.51 -0.55 8.42 7.67 1rikA17 LYS 10 HA -0.02 0.18 0.70 -0.75 4.32 4.43 1rikA17 LYS 10 HB2 0.36 -0.06 -0.02 -0.04 1.87 2.11 1rikA17 LYS 10 HB3 0.08 -0.00 0.01 -0.04 1.79 1.84 1rikA17 LYS 10 HG2 0.03 -0.06 -0.14 -0.04 1.46 1.24 1rikA17 LYS 10 HG3 -0.34 0.00 -0.06 -0.04 1.46 1.03 1rikA17 LYS 10 HD2 -0.15 0.01 -0.04 -0.04 1.69 1.47 1rikA17 LYS 10 HD3 -0.15 0.02 -0.00 -0.04 1.68 1.50 1rikA17 LYS 10 HE2 -0.03 -0.00 -0.07 -0.04 2.99 2.85 1rikA17 LYS 10 HE3 -0.06 0.02 -0.05 -0.04 2.99 2.86 1rikA17 ARG 11 H -0.28 0.21 0.15 -0.55 8.46 7.99 1rikA17 ARG 11 HA 0.29 0.32 0.79 -0.75 4.34 4.98 1rikA17 ARG 11 HB2 0.09 -0.11 -0.06 -0.04 1.90 1.78 1rikA17 ARG 11 HB3 0.16 0.15 -0.05 -0.04 1.80 2.02 1rikA17 ARG 11 HG2 -0.13 -0.09 0.14 -0.04 1.67 1.55 1rikA17 ARG 11 HG3 0.25 0.00 -0.02 -0.04 1.67 1.86 1rikA17 ARG 11 HD2 0.07 -0.03 -0.46 -0.04 3.22 2.75 1rikA17 ARG 11 HD3 0.10 0.01 -0.01 -0.04 3.22 3.28 1rikA17 PHE 12 H 0.47 0.41 0.14 -0.55 8.34 8.81 1rikA17 PHE 12 HA -0.05 0.23 0.96 -0.75 4.62 5.01 1rikA17 PHE 12 HB2 0.07 0.11 0.09 -0.04 3.15 3.38 1rikA17 PHE 12 HB3 0.06 -0.09 0.08 -0.04 3.06 3.06 1rikA17 PHE 12 HD2 0.10 -0.02 -0.24 -0.04 7.28 7.07 1rikA17 PHE 12 HE2 0.03 0.02 -0.17 -0.04 7.38 7.22 1rikA17 PHE 12 HZ -0.41 0.04 -0.06 -0.04 7.32 6.86 1rikA17 MET 13 H 0.05 0.26 0.20 -0.55 8.47 8.44 1rikA17 MET 13 HA 0.08 0.03 0.50 -0.75 4.52 4.37 1rikA17 MET 13 HB2 0.01 -0.01 0.18 -0.04 2.15 2.29 1rikA17 MET 13 HB3 0.01 0.06 0.02 -0.04 2.03 2.08 1rikA17 MET 13 HG2 0.05 0.06 0.05 -0.04 2.63 2.75 1rikA17 MET 13 HG3 -0.02 0.02 0.05 -0.04 2.56 2.57 1rikA17 MET 13 HE3 0.04 0.02 0.01 -0.04 2.10 2.12 1rikA17 ARG 14 H 0.08 -0.01 -0.14 -0.55 8.46 7.83 1rikA17 ARG 14 HA -0.11 0.28 0.82 -0.75 4.34 4.57 1rikA17 ARG 14 HB2 -0.17 -0.04 0.07 -0.04 1.90 1.72 1rikA17 ARG 14 HB3 -0.26 -0.16 0.09 -0.04 1.80 1.43 1rikA17 ARG 14 HG2 -0.39 0.06 0.03 -0.04 1.67 1.33 1rikA17 ARG 14 HG3 -0.15 0.12 -0.07 -0.04 1.67 1.53 1rikA17 ARG 14 HD2 -0.09 0.03 -0.05 -0.04 3.22 3.08 1rikA17 ARG 14 HD3 -0.13 -0.08 0.03 -0.04 3.22 3.00 1rikA17 SER 15 H -0.29 0.18 0.18 -0.55 8.46 7.98 1rikA17 SER 15 HA -1.34 0.20 0.66 -0.75 4.49 3.26 1rikA17 SER 15 HB2 -1.47 0.11 0.07 -0.04 3.95 2.61 1rikA17 SER 15 HB3 -0.41 -0.01 0.18 -0.04 3.93 3.64 1rikA17 ASP 16 H -0.23 0.09 0.11 -0.55 8.40 7.83 1rikA17 ASP 16 HA -0.12 0.17 0.42 -0.75 4.63 4.35 1rikA17 ASP 16 HB2 -0.10 -0.01 0.14 -0.04 2.71 2.71 1rikA17 ASP 16 HB3 -0.02 0.04 -0.04 -0.04 2.70 2.65 1rikA17 HIS 17 H -0.04 -0.02 -0.30 -0.55 8.41 7.51 1rikA17 HIS 17 HA -0.08 0.16 0.35 -0.75 4.63 4.31 1rikA17 HIS 17 HB2 -0.02 -0.14 0.01 -0.04 3.26 3.07 1rikA17 HIS 17 HB3 0.07 0.08 -0.09 -0.04 3.20 3.22 1rikA17 HIS 17 HD2 0.06 -0.01 0.01 -0.04 6.97 6.98 1rikA17 HIS 17 HE1 -0.01 0.06 -0.01 -0.04 7.75 7.74 1rikA17 LEU 18 H -0.18 0.20 -0.35 -0.55 8.37 7.50 1rikA17 LEU 18 HA -1.86 0.05 0.31 -0.75 4.35 2.10 1rikA17 LEU 18 HB2 -0.19 -0.02 0.06 -0.04 1.64 1.45 1rikA17 LEU 18 HB3 -0.17 0.13 0.06 -0.04 1.64 1.62 1rikA17 LEU 18 HG -0.30 -0.04 -0.15 -0.04 1.64 1.11 1rikA17 LEU 18 HD13 0.49 0.02 -0.37 -0.04 0.93 1.03 1rikA17 LEU 18 HD23 -0.02 0.01 -0.37 -0.04 0.89 0.48 1rikA17 THR 19 H -0.23 0.41 -0.31 -0.55 8.28 7.61 1rikA17 THR 19 HA -0.19 0.02 0.36 -0.75 4.39 3.82 1rikA17 THR 19 HB -0.11 0.06 0.11 -0.04 4.32 4.34 1rikA17 THR 19 HG23 -0.06 -0.00 -0.04 -0.04 1.22 1.07 1rikA17 LEU 20 H -0.15 0.35 -0.45 -0.55 8.37 7.58 1rikA17 LEU 20 HA -0.07 0.03 0.41 -0.75 4.35 3.96 1rikA17 LEU 20 HB2 -0.05 0.07 0.14 -0.04 1.64 1.75 1rikA17 LEU 20 HB3 -0.09 0.11 0.13 -0.04 1.64 1.75 1rikA17 LEU 20 HG -0.04 -0.00 -0.00 -0.04 1.64 1.55 1rikA17 LEU 20 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 1rikA17 LEU 20 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 1rikA17 HIS 21 H -0.17 0.36 -0.26 -0.55 8.41 7.81 1rikA17 HIS 21 HA -0.05 0.04 0.42 -0.75 4.63 4.28 1rikA17 HIS 21 HB2 0.07 -0.04 0.06 -0.04 3.26 3.32 1rikA17 HIS 21 HB3 -0.46 0.06 0.19 -0.04 3.20 2.94 1rikA17 HIS 21 HD2 -0.03 -0.07 -0.70 -0.04 6.97 6.13 1rikA17 HIS 21 HE1 0.22 -0.06 -0.05 -0.04 7.75 7.81 1rikA17 ILE 22 H -0.73 0.44 -0.11 -0.55 8.25 7.30 1rikA17 ILE 22 HA -0.08 -0.03 0.33 -0.75 4.18 3.64 1rikA17 ILE 22 HB -0.17 0.16 0.05 -0.04 1.89 1.89 1rikA17 ILE 22 HG12 -0.40 -0.10 0.04 -0.04 1.49 0.99 1rikA17 ILE 22 HG13 -1.22 0.16 0.11 -0.04 1.21 0.22 1rikA17 ILE 22 HG23 0.05 -0.03 0.09 -0.04 0.93 1.00 1rikA17 ILE 22 HD13 -0.16 -0.01 -0.08 -0.04 0.88 0.59 1rikA17 LEU 23 H -0.08 0.33 -0.91 -0.55 8.37 7.16 1rikA17 LEU 23 HA -0.01 -0.03 0.36 -0.75 4.35 3.92 1rikA17 LEU 23 HB2 -0.03 0.31 0.17 -0.04 1.64 2.05 1rikA17 LEU 23 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.55 1rikA17 LEU 23 HG -0.04 0.01 0.07 -0.04 1.64 1.64 1rikA17 LEU 23 HD13 -0.03 -0.02 0.09 -0.04 0.93 0.93 1rikA17 LEU 23 HD23 -0.02 -0.03 0.05 -0.04 0.89 0.85 1rikA17 LEU 24 H -0.01 0.57 -0.17 -0.55 8.37 8.21 1rikA17 LEU 24 HA -0.02 0.17 0.43 -0.75 4.35 4.17 1rikA17 LEU 24 HB2 -0.09 -0.02 -0.01 -0.04 1.64 1.47 1rikA17 LEU 24 HB3 -0.03 -0.04 0.12 -0.04 1.64 1.65 1rikA17 LEU 24 HG -0.05 0.07 0.11 -0.04 1.64 1.72 1rikA17 LEU 24 HD13 -0.50 -0.01 -0.14 -0.04 0.93 0.24 1rikA17 LEU 24 HD23 0.06 -0.07 0.01 -0.04 0.89 0.86 1rikA17 HIS 25 H -0.07 0.21 -0.24 -0.55 8.41 7.77 1rikA17 HIS 25 HA 0.03 0.00 0.30 -0.75 4.63 4.21 1rikA17 HIS 25 HB2 0.00 0.19 0.15 -0.04 3.26 3.55 1rikA17 HIS 25 HB3 0.02 -0.02 -0.01 -0.04 3.20 3.14 1rikA17 HIS 25 HD2 0.01 -0.04 0.11 -0.04 6.97 7.00 1rikA17 HIS 25 HE1 0.09 0.02 -0.09 -0.04 7.75 7.72 1rikA17 GLU 26 H 0.08 0.22 -0.29 -0.55 8.60 8.06 1rikA17 GLU 26 HA 0.04 0.05 0.54 -0.75 4.29 4.17 1rikA17 GLU 26 HB2 0.02 0.05 0.19 -0.04 2.09 2.30 1rikA17 GLU 26 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 1rikA17 GLU 26 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 1rikA17 GLU 26 HG3 0.04 -0.04 -0.05 -0.04 2.34 2.25 1rikA17 ASN 27 H 0.01 0.57 0.13 -0.55 8.53 8.70 1rikA17 ASN 27 HA 0.01 0.04 0.67 -0.75 4.76 4.72 1rikA17 ASN 27 HB2 0.00 0.04 0.15 -0.04 2.88 3.03 1rikA17 ASN 27 HB3 -0.00 -0.06 0.00 -0.04 2.79 2.69 1rikA17 ASN 27 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.93 1rikA17 ASN 27 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 1rikA17 LYS 28 H 0.01 0.24 0.20 -0.55 8.42 8.32 1rikA17 LYS 28 HA 0.00 0.07 0.82 -0.75 4.32 4.46 1rikA17 LYS 28 HB2 0.01 -0.11 -0.01 -0.04 1.87 1.72 1rikA17 LYS 28 HB3 0.01 0.25 -0.18 -0.04 1.79 1.84 1rikA17 LYS 28 HG2 0.01 -0.01 0.14 -0.04 1.46 1.56 1rikA17 LYS 28 HG3 0.01 -0.08 -0.05 -0.04 1.46 1.30 1rikA17 LYS 28 HD2 0.04 0.24 -0.11 -0.04 1.69 1.81 1rikA17 LYS 28 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1rikA17 LYS 28 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.87 1rikA17 LYS 28 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 1rikA17 LYS 29 H -0.00 0.12 0.04 -0.55 8.42 8.02 1rikA17 LYS 29 HA 0.00 0.19 0.46 -0.75 4.32 4.22 1rikA17 LYS 29 HB2 0.00 0.01 0.05 -0.04 1.87 1.89 1rikA17 LYS 29 HB3 0.00 0.08 -0.27 -0.04 1.79 1.57 1rikA17 LYS 29 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.44 1rikA17 LYS 29 HG3 -0.00 0.00 -0.04 -0.04 1.46 1.39 1rikA17 LYS 29 HD2 -0.00 0.02 -0.23 -0.04 1.69 1.44 1rikA17 LYS 29 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.54 1rikA17 LYS 29 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1rikA17 LYS 29 HE3 -0.00 0.03 -0.07 -0.04 2.99 2.90