============================================================================= 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 -9.585 10.284 8.488 -99.200 -91.000 PHE 3 1.000 -2.928 12.921 -1.876 -99.200 -91.000 PHE 12 1.000 -2.887 6.209 4.685 -99.200 -91.000 HIS 17 0.900 4.604 9.798 7.506 -99.200 -91.000 HIS 21 0.900 -2.160 2.644 2.158 -99.200 -91.000 HIS 25 0.900 -3.290 -2.036 -1.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA15 TYR 1 H -0.06 0.00 -0.12 -0.55 8.29 7.56 1rikA15 TYR 1 HA 0.02 -0.20 -0.10 -0.75 4.56 3.53 1rikA15 TYR 1 HB2 -0.01 0.01 0.06 -0.04 3.06 3.08 1rikA15 TYR 1 HB3 -0.00 0.05 -0.11 -0.04 2.98 2.87 1rikA15 TYR 1 HD2 -0.05 0.00 -0.07 -0.04 7.15 7.00 1rikA15 TYR 1 HE2 -0.07 -0.00 0.02 -0.04 6.85 6.75 1rikA15 LYS 2 H 0.17 0.01 -0.35 -0.55 8.42 7.69 1rikA15 LYS 2 HA -0.00 0.18 0.77 -0.75 4.32 4.52 1rikA15 LYS 2 HB2 0.04 -0.09 0.13 -0.04 1.87 1.90 1rikA15 LYS 2 HB3 0.11 0.05 0.25 -0.04 1.79 2.16 1rikA15 LYS 2 HG2 -0.08 -0.00 0.02 -0.04 1.46 1.36 1rikA15 LYS 2 HG3 -0.33 0.01 -0.14 -0.04 1.46 0.96 1rikA15 LYS 2 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.60 1rikA15 LYS 2 HD3 -0.07 -0.02 0.02 -0.04 1.68 1.56 1rikA15 LYS 2 HE2 -0.16 -0.03 0.01 -0.04 2.99 2.78 1rikA15 LYS 2 HE3 -0.11 0.07 0.13 -0.04 2.99 3.03 1rikA15 PHE 3 H 0.31 0.53 0.25 -0.55 8.34 8.88 1rikA15 PHE 3 HA 0.09 0.20 0.68 -0.75 4.62 4.84 1rikA15 PHE 3 HB2 0.15 0.08 0.11 -0.04 3.15 3.45 1rikA15 PHE 3 HB3 0.12 -0.01 0.06 -0.04 3.06 3.19 1rikA15 PHE 3 HD2 0.06 0.03 -0.06 -0.04 7.28 7.27 1rikA15 PHE 3 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 1rikA15 PHE 3 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 1rikA15 ALA 4 H 0.39 0.22 0.16 -0.55 8.40 8.62 1rikA15 ALA 4 HA 0.24 0.26 0.77 -0.75 4.34 4.87 1rikA15 ALA 4 HB3 0.11 0.04 -0.05 -0.04 1.41 1.47 1rikA15 CYS 5 H 0.24 0.39 0.15 -0.55 8.50 8.73 1rikA15 CYS 5 HA 0.16 0.08 0.56 -0.75 4.58 4.62 1rikA15 CYS 5 HB2 0.53 -0.06 0.08 -0.04 2.97 3.48 1rikA15 CYS 5 HB3 0.27 0.19 0.14 -0.04 2.97 3.53 1rikA15 PRO 6 HA 0.04 0.14 0.44 -0.51 4.44 4.55 1rikA15 PRO 6 HB2 -0.01 0.04 0.03 -0.04 2.28 2.30 1rikA15 PRO 6 HB3 0.02 0.04 0.12 -0.04 2.02 2.15 1rikA15 PRO 6 HG2 -0.05 0.02 0.06 -0.04 2.03 2.02 1rikA15 PRO 6 HG3 -0.02 0.04 0.10 -0.04 2.03 2.10 1rikA15 PRO 6 HD2 0.01 -0.01 0.26 -0.04 3.68 3.91 1rikA15 PRO 6 HD3 0.03 0.21 0.28 -0.04 3.65 4.13 1rikA15 GLU 7 H 0.00 -0.05 -0.15 -0.55 8.60 7.85 1rikA15 GLU 7 HA -0.03 0.20 0.80 -0.75 4.29 4.51 1rikA15 GLU 7 HB2 -0.28 -0.04 0.06 -0.04 2.09 1.79 1rikA15 GLU 7 HB3 -0.40 -0.04 0.03 -0.04 1.99 1.54 1rikA15 GLU 7 HG2 -0.05 0.04 0.04 -0.04 2.34 2.32 1rikA15 GLU 7 HG3 -0.14 -0.00 0.00 -0.04 2.34 2.16 1rikA15 CYS 8 H 0.20 -0.10 0.01 -0.55 8.50 8.06 1rikA15 CYS 8 HA 0.11 0.29 0.84 -0.75 4.58 5.07 1rikA15 CYS 8 HB2 0.11 0.07 0.08 -0.04 2.97 3.20 1rikA15 CYS 8 HB3 0.37 0.01 -0.03 -0.04 2.97 3.28 1rikA15 PRO 9 HA 0.03 0.22 0.53 -0.51 4.44 4.71 1rikA15 PRO 9 HB2 -0.03 0.01 0.21 -0.04 2.28 2.43 1rikA15 PRO 9 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 1rikA15 PRO 9 HG2 -0.02 0.01 0.02 -0.04 2.03 2.00 1rikA15 PRO 9 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 1rikA15 PRO 9 HD2 0.03 0.06 0.08 -0.04 3.68 3.81 1rikA15 PRO 9 HD3 0.05 0.17 0.19 -0.04 3.65 4.02 1rikA15 LYS 10 H 0.10 0.16 -0.54 -0.55 8.42 7.59 1rikA15 LYS 10 HA -0.15 0.19 0.68 -0.75 4.32 4.29 1rikA15 LYS 10 HB2 0.22 -0.06 -0.02 -0.04 1.87 1.97 1rikA15 LYS 10 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.71 1rikA15 LYS 10 HG2 -0.07 -0.03 -0.17 -0.04 1.46 1.15 1rikA15 LYS 10 HG3 -0.38 -0.00 -0.07 -0.04 1.46 0.97 1rikA15 LYS 10 HD2 -0.20 -0.02 -0.02 -0.04 1.69 1.41 1rikA15 LYS 10 HD3 -0.21 0.05 -0.01 -0.04 1.68 1.47 1rikA15 LYS 10 HE2 -0.13 -0.00 -0.06 -0.04 2.99 2.76 1rikA15 LYS 10 HE3 -0.11 0.01 -0.03 -0.04 2.99 2.82 1rikA15 ARG 11 H -0.49 0.20 0.13 -0.55 8.46 7.76 1rikA15 ARG 11 HA 0.22 0.25 0.69 -0.75 4.34 4.74 1rikA15 ARG 11 HB2 0.06 -0.05 -0.06 -0.04 1.90 1.80 1rikA15 ARG 11 HB3 -0.07 0.14 -0.11 -0.04 1.80 1.71 1rikA15 ARG 11 HG2 -0.52 -0.09 0.13 -0.04 1.67 1.15 1rikA15 ARG 11 HG3 -1.16 0.02 -0.04 -0.04 1.67 0.45 1rikA15 ARG 11 HD2 -0.25 0.12 -0.26 -0.04 3.22 2.79 1rikA15 ARG 11 HD3 -0.33 -0.11 0.02 -0.04 3.22 2.75 1rikA15 PHE 12 H 0.51 0.37 0.05 -0.55 8.34 8.71 1rikA15 PHE 12 HA 0.19 0.20 0.91 -0.75 4.62 5.17 1rikA15 PHE 12 HB2 0.18 0.12 0.03 -0.04 3.15 3.44 1rikA15 PHE 12 HB3 0.15 -0.11 0.07 -0.04 3.06 3.13 1rikA15 PHE 12 HD2 0.15 -0.02 -0.22 -0.04 7.28 7.14 1rikA15 PHE 12 HE2 0.02 0.01 -0.15 -0.04 7.38 7.21 1rikA15 PHE 12 HZ -0.60 0.03 -0.06 -0.04 7.32 6.65 1rikA15 MET 13 H 0.22 0.23 0.19 -0.55 8.47 8.57 1rikA15 MET 13 HA 0.14 0.01 0.61 -0.75 4.52 4.53 1rikA15 MET 13 HB2 0.08 0.00 0.14 -0.04 2.15 2.33 1rikA15 MET 13 HB3 0.05 0.07 0.07 -0.04 2.03 2.18 1rikA15 MET 13 HG2 0.02 -0.12 0.00 -0.04 2.63 2.49 1rikA15 MET 13 HG3 -0.01 0.07 0.05 -0.04 2.56 2.63 1rikA15 MET 13 HE3 -0.06 0.03 -0.03 -0.04 2.10 1.99 1rikA15 ARG 14 H 0.23 -0.01 -0.08 -0.55 8.46 8.04 1rikA15 ARG 14 HA 0.09 0.26 0.80 -0.75 4.34 4.74 1rikA15 ARG 14 HB2 0.08 -0.04 0.05 -0.04 1.90 1.95 1rikA15 ARG 14 HB3 -0.08 -0.16 0.11 -0.04 1.80 1.63 1rikA15 ARG 14 HG2 -0.26 0.06 0.03 -0.04 1.67 1.46 1rikA15 ARG 14 HG3 -0.02 0.12 -0.09 -0.04 1.67 1.64 1rikA15 ARG 14 HD2 0.05 0.04 -0.04 -0.04 3.22 3.23 1rikA15 ARG 14 HD3 0.14 -0.09 0.04 -0.04 3.22 3.27 1rikA15 SER 15 H 0.03 0.15 0.18 -0.55 8.46 8.28 1rikA15 SER 15 HA -0.22 0.23 0.71 -0.75 4.49 4.45 1rikA15 SER 15 HB2 -0.16 0.11 0.06 -0.04 3.95 3.91 1rikA15 SER 15 HB3 0.01 -0.01 0.16 -0.04 3.93 4.06 1rikA15 ASP 16 H -0.04 0.07 0.12 -0.55 8.40 8.01 1rikA15 ASP 16 HA -0.05 0.19 0.46 -0.75 4.63 4.48 1rikA15 ASP 16 HB2 -0.02 0.03 0.14 -0.04 2.71 2.82 1rikA15 ASP 16 HB3 0.04 -0.02 0.08 -0.04 2.70 2.75 1rikA15 HIS 17 H 0.07 0.03 -0.11 -0.55 8.41 7.86 1rikA15 HIS 17 HA -0.02 0.15 0.35 -0.75 4.63 4.35 1rikA15 HIS 17 HB2 0.06 -0.13 0.03 -0.04 3.26 3.18 1rikA15 HIS 17 HB3 0.08 0.09 -0.07 -0.04 3.20 3.26 1rikA15 HIS 17 HD2 0.01 -0.04 -0.07 -0.04 6.97 6.82 1rikA15 HIS 17 HE1 0.04 0.05 0.00 -0.04 7.75 7.80 1rikA15 LEU 18 H -0.02 0.06 -0.61 -0.55 8.37 7.25 1rikA15 LEU 18 HA -1.24 0.04 0.28 -0.75 4.35 2.68 1rikA15 LEU 18 HB2 -0.04 0.14 0.06 -0.04 1.64 1.76 1rikA15 LEU 18 HB3 -0.23 0.14 0.04 -0.04 1.64 1.55 1rikA15 LEU 18 HG -0.87 -0.06 -0.12 -0.04 1.64 0.54 1rikA15 LEU 18 HD13 0.37 -0.02 -0.13 -0.04 0.93 1.11 1rikA15 LEU 18 HD23 -0.18 0.02 -0.29 -0.04 0.89 0.39 1rikA15 THR 19 H -0.19 0.39 -0.31 -0.55 8.28 7.62 1rikA15 THR 19 HA -0.27 0.02 0.39 -0.75 4.39 3.77 1rikA15 THR 19 HB -0.11 0.11 0.12 -0.04 4.32 4.39 1rikA15 THR 19 HG23 -0.12 -0.01 -0.03 -0.04 1.22 1.03 1rikA15 LEU 20 H -0.11 0.34 -0.41 -0.55 8.37 7.65 1rikA15 LEU 20 HA -0.07 0.03 0.36 -0.75 4.35 3.91 1rikA15 LEU 20 HB2 -0.04 -0.00 0.12 -0.04 1.64 1.68 1rikA15 LEU 20 HB3 -0.06 0.14 0.09 -0.04 1.64 1.77 1rikA15 LEU 20 HG -0.04 -0.01 0.05 -0.04 1.64 1.60 1rikA15 LEU 20 HD13 -0.03 -0.01 0.00 -0.04 0.93 0.85 1rikA15 LEU 20 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.72 1rikA15 HIS 21 H -0.14 0.37 -0.41 -0.55 8.41 7.68 1rikA15 HIS 21 HA -0.03 0.03 0.43 -0.75 4.63 4.31 1rikA15 HIS 21 HB2 0.10 -0.05 0.06 -0.04 3.26 3.34 1rikA15 HIS 21 HB3 -0.50 0.14 0.18 -0.04 3.20 2.97 1rikA15 HIS 21 HD2 -0.05 -0.07 -0.58 -0.04 6.97 6.22 1rikA15 HIS 21 HE1 0.21 -0.07 -0.06 -0.04 7.75 7.79 1rikA15 ILE 22 H -0.61 0.35 -0.13 -0.55 8.25 7.30 1rikA15 ILE 22 HA -0.12 -0.01 0.36 -0.75 4.18 3.65 1rikA15 ILE 22 HB -0.22 0.14 0.08 -0.04 1.89 1.85 1rikA15 ILE 22 HG12 -0.48 -0.08 0.04 -0.04 1.49 0.92 1rikA15 ILE 22 HG13 -1.34 0.06 0.10 -0.04 1.21 -0.02 1rikA15 ILE 22 HG23 -0.03 -0.03 0.12 -0.04 0.93 0.94 1rikA15 ILE 22 HD13 -0.26 -0.00 -0.05 -0.04 0.88 0.53 1rikA15 LEU 23 H -0.07 0.32 -1.00 -0.55 8.37 7.07 1rikA15 LEU 23 HA -0.02 0.06 0.48 -0.75 4.35 4.11 1rikA15 LEU 23 HB2 -0.03 0.41 0.17 -0.04 1.64 2.14 1rikA15 LEU 23 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.53 1rikA15 LEU 23 HG -0.04 -0.02 0.00 -0.04 1.64 1.55 1rikA15 LEU 23 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 1rikA15 LEU 23 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.85 1rikA15 LEU 24 H 0.01 0.47 -0.05 -0.55 8.37 8.26 1rikA15 LEU 24 HA 0.01 0.14 0.40 -0.75 4.35 4.14 1rikA15 LEU 24 HB2 -0.02 -0.06 -0.01 -0.04 1.64 1.51 1rikA15 LEU 24 HB3 0.00 -0.01 0.09 -0.04 1.64 1.68 1rikA15 LEU 24 HG 0.04 0.23 0.25 -0.04 1.64 2.12 1rikA15 LEU 24 HD13 -0.02 -0.09 -0.09 -0.04 0.93 0.69 1rikA15 LEU 24 HD23 0.02 -0.03 0.04 -0.04 0.89 0.87 1rikA15 HIS 25 H 0.06 0.17 -0.59 -0.55 8.41 7.52 1rikA15 HIS 25 HA 0.04 0.01 0.26 -0.75 4.63 4.19 1rikA15 HIS 25 HB2 -0.03 0.33 0.12 -0.04 3.26 3.65 1rikA15 HIS 25 HB3 -0.00 0.01 -0.07 -0.04 3.20 3.10 1rikA15 HIS 25 HD2 -0.05 -0.04 0.05 -0.04 6.97 6.88 1rikA15 HIS 25 HE1 0.08 0.03 -0.11 -0.04 7.75 7.71 1rikA15 GLU 26 H 0.07 0.23 -0.44 -0.55 8.60 7.92 1rikA15 GLU 26 HA 0.04 0.02 0.39 -0.75 4.29 3.99 1rikA15 GLU 26 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 1rikA15 GLU 26 HB3 0.02 0.05 0.07 -0.04 1.99 2.09 1rikA15 GLU 26 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 1rikA15 GLU 26 HG3 0.01 0.01 -0.11 -0.04 2.34 2.21 1rikA15 ASN 27 H 0.03 0.16 -0.32 -0.55 8.53 7.85 1rikA15 ASN 27 HA 0.02 0.11 0.63 -0.75 4.76 4.76 1rikA15 ASN 27 HB2 0.01 -0.08 -0.17 -0.04 2.88 2.60 1rikA15 ASN 27 HB3 0.01 -0.05 0.10 -0.04 2.79 2.81 1rikA15 ASN 27 HD21 0.01 0.09 -0.11 -0.04 7.03 6.97 1rikA15 ASN 27 HD22 0.01 -0.07 0.03 -0.04 7.74 7.67 1rikA15 LYS 28 H 0.01 0.15 0.05 -0.55 8.42 8.08 1rikA15 LYS 28 HA -0.00 0.07 0.82 -0.75 4.32 4.45 1rikA15 LYS 28 HB2 -0.02 0.16 -0.06 -0.04 1.87 1.91 1rikA15 LYS 28 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.71 1rikA15 LYS 28 HG2 -0.01 0.06 -0.00 -0.04 1.46 1.46 1rikA15 LYS 28 HG3 -0.02 -0.06 0.02 -0.04 1.46 1.36 1rikA15 LYS 28 HD2 -0.07 -0.05 -0.09 -0.04 1.69 1.43 1rikA15 LYS 28 HD3 -0.04 0.01 -0.07 -0.04 1.68 1.54 1rikA15 LYS 28 HE2 -0.02 0.08 -0.05 -0.04 2.99 2.96 1rikA15 LYS 28 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1rikA15 LYS 29 H -0.00 0.11 0.07 -0.55 8.42 8.04 1rikA15 LYS 29 HA 0.00 0.17 0.32 -0.75 4.32 4.05 1rikA15 LYS 29 HB2 -0.00 0.03 0.07 -0.04 1.87 1.92 1rikA15 LYS 29 HB3 -0.00 -0.01 0.09 -0.04 1.79 1.83 1rikA15 LYS 29 HG2 -0.00 0.02 0.05 -0.04 1.46 1.48 1rikA15 LYS 29 HG3 -0.00 0.02 0.02 -0.04 1.46 1.45 1rikA15 LYS 29 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1rikA15 LYS 29 HD3 -0.00 0.00 0.02 -0.04 1.68 1.65 1rikA15 LYS 29 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1rikA15 LYS 29 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97