============================================================================= 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 -9.026 12.389 7.208 -99.200 -91.000 PHE 3 1.000 -2.779 13.757 1.345 -99.200 -91.000 PHE 12 1.000 -2.557 6.189 5.323 -99.200 -91.000 HIS 17 0.900 4.545 9.373 7.623 -99.200 -91.000 HIS 21 0.900 -2.153 2.727 2.568 -99.200 -91.000 HIS 25 0.900 -3.401 -2.278 -0.540 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA5 TYR 1 H -0.06 0.00 -0.06 -0.55 8.29 7.62 1rikA5 TYR 1 HA 0.13 -0.12 0.20 -0.75 4.56 4.02 1rikA5 TYR 1 HB2 0.06 0.04 0.06 -0.04 3.06 3.18 1rikA5 TYR 1 HB3 0.14 0.01 -0.04 -0.04 2.98 3.05 1rikA5 TYR 1 HD2 0.09 0.01 -0.10 -0.04 7.15 7.11 1rikA5 TYR 1 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.75 1rikA5 LYS 2 H -0.03 0.11 0.10 -0.55 8.42 8.05 1rikA5 LYS 2 HA -0.06 0.21 0.66 -0.75 4.32 4.38 1rikA5 LYS 2 HB2 -0.35 -0.05 0.11 -0.04 1.87 1.54 1rikA5 LYS 2 HB3 -0.45 0.02 -0.01 -0.04 1.79 1.30 1rikA5 LYS 2 HG2 -0.09 0.07 0.03 -0.04 1.46 1.43 1rikA5 LYS 2 HG3 -0.12 -0.02 -0.01 -0.04 1.46 1.27 1rikA5 LYS 2 HD2 -0.12 -0.01 0.01 -0.04 1.69 1.52 1rikA5 LYS 2 HD3 -0.18 -0.00 0.02 -0.04 1.68 1.48 1rikA5 LYS 2 HE2 -0.07 0.02 0.03 -0.04 2.99 2.93 1rikA5 LYS 2 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 1rikA5 PHE 3 H 0.16 0.00 -0.05 -0.55 8.34 7.90 1rikA5 PHE 3 HA 0.08 0.12 0.70 -0.75 4.62 4.78 1rikA5 PHE 3 HB2 0.21 -0.10 0.17 -0.04 3.15 3.39 1rikA5 PHE 3 HB3 0.10 0.00 0.03 -0.04 3.06 3.15 1rikA5 PHE 3 HD2 0.12 0.03 0.05 -0.04 7.28 7.44 1rikA5 PHE 3 HE2 0.05 -0.01 0.00 -0.04 7.38 7.39 1rikA5 PHE 3 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.30 1rikA5 ALA 4 H 0.15 0.23 0.19 -0.55 8.40 8.42 1rikA5 ALA 4 HA 0.21 0.41 0.85 -0.75 4.34 5.06 1rikA5 ALA 4 HB3 0.09 0.03 -0.10 -0.04 1.41 1.39 1rikA5 CYS 5 H 0.19 0.25 0.18 -0.55 8.50 8.57 1rikA5 CYS 5 HA 0.06 0.11 0.64 -0.75 4.58 4.64 1rikA5 CYS 5 HB2 0.46 -0.03 0.08 -0.04 2.97 3.44 1rikA5 CYS 5 HB3 0.20 0.18 0.21 -0.04 2.97 3.51 1rikA5 PRO 6 HA -0.00 0.12 0.38 -0.51 4.44 4.42 1rikA5 PRO 6 HB2 -0.04 0.04 0.02 -0.04 2.28 2.26 1rikA5 PRO 6 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 1rikA5 PRO 6 HG2 -0.09 0.01 0.07 -0.04 2.03 1.98 1rikA5 PRO 6 HG3 -0.04 0.04 0.09 -0.04 2.03 2.08 1rikA5 PRO 6 HD2 -0.05 0.01 0.27 -0.04 3.68 3.86 1rikA5 PRO 6 HD3 -0.01 0.22 0.26 -0.04 3.65 4.07 1rikA5 GLU 7 H -0.10 -0.08 -0.31 -0.55 8.60 7.56 1rikA5 GLU 7 HA -0.07 0.21 0.85 -0.75 4.29 4.53 1rikA5 GLU 7 HB2 -0.33 -0.03 0.02 -0.04 2.09 1.71 1rikA5 GLU 7 HB3 -0.56 -0.05 0.03 -0.04 1.99 1.37 1rikA5 GLU 7 HG2 -0.08 0.04 0.05 -0.04 2.34 2.31 1rikA5 GLU 7 HG3 -0.16 0.01 -0.01 -0.04 2.34 2.15 1rikA5 CYS 8 H 0.01 -0.10 0.03 -0.55 8.50 7.89 1rikA5 CYS 8 HA 0.07 0.28 0.87 -0.75 4.58 5.05 1rikA5 CYS 8 HB2 0.13 0.06 0.10 -0.04 2.97 3.22 1rikA5 CYS 8 HB3 0.30 0.02 -0.02 -0.04 2.97 3.23 1rikA5 PRO 9 HA 0.06 0.21 0.56 -0.51 4.44 4.76 1rikA5 PRO 9 HB2 0.01 0.01 0.20 -0.04 2.28 2.47 1rikA5 PRO 9 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 1rikA5 PRO 9 HG2 0.01 0.01 0.00 -0.04 2.03 2.01 1rikA5 PRO 9 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1rikA5 PRO 9 HD2 0.05 0.06 0.09 -0.04 3.68 3.84 1rikA5 PRO 9 HD3 0.05 0.18 0.20 -0.04 3.65 4.04 1rikA5 LYS 10 H 0.14 0.08 -0.47 -0.55 8.42 7.62 1rikA5 LYS 10 HA -0.06 0.13 0.57 -0.75 4.32 4.20 1rikA5 LYS 10 HB2 0.34 -0.04 -0.03 -0.04 1.87 2.09 1rikA5 LYS 10 HB3 0.05 0.01 0.01 -0.04 1.79 1.82 1rikA5 LYS 10 HG2 0.03 -0.07 -0.09 -0.04 1.46 1.29 1rikA5 LYS 10 HG3 -0.27 -0.00 -0.05 -0.04 1.46 1.10 1rikA5 LYS 10 HD2 -0.20 0.00 -0.02 -0.04 1.69 1.43 1rikA5 LYS 10 HD3 -0.12 0.05 -0.04 -0.04 1.68 1.52 1rikA5 LYS 10 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.85 1rikA5 LYS 10 HE3 -0.12 0.00 -0.04 -0.04 2.99 2.79 1rikA5 ARG 11 H -0.30 0.17 0.17 -0.55 8.46 7.95 1rikA5 ARG 11 HA 0.27 0.41 0.85 -0.75 4.34 5.11 1rikA5 ARG 11 HB2 -0.18 -0.04 0.02 -0.04 1.90 1.66 1rikA5 ARG 11 HB3 -0.09 0.13 -0.14 -0.04 1.80 1.66 1rikA5 ARG 11 HG2 -0.61 -0.07 0.08 -0.04 1.67 1.03 1rikA5 ARG 11 HG3 -1.17 0.00 -0.02 -0.04 1.67 0.44 1rikA5 ARG 11 HD2 -0.30 0.01 0.02 -0.04 3.22 2.90 1rikA5 ARG 11 HD3 -0.18 0.16 -0.06 -0.04 3.22 3.10 1rikA5 PHE 12 H 0.51 0.34 0.16 -0.55 8.34 8.79 1rikA5 PHE 12 HA 0.03 0.18 0.91 -0.75 4.62 4.98 1rikA5 PHE 12 HB2 -0.03 0.12 0.04 -0.04 3.15 3.24 1rikA5 PHE 12 HB3 -0.00 -0.15 0.06 -0.04 3.06 2.92 1rikA5 PHE 12 HD2 0.07 -0.03 -0.29 -0.04 7.28 6.99 1rikA5 PHE 12 HE2 -0.03 -0.01 -0.17 -0.04 7.38 7.13 1rikA5 PHE 12 HZ -0.56 0.02 -0.06 -0.04 7.32 6.67 1rikA5 MET 13 H 0.14 0.15 0.16 -0.55 8.47 8.39 1rikA5 MET 13 HA 0.21 0.11 0.48 -0.75 4.52 4.57 1rikA5 MET 13 HB2 0.06 -0.05 0.15 -0.04 2.15 2.27 1rikA5 MET 13 HB3 0.05 0.03 0.04 -0.04 2.03 2.11 1rikA5 MET 13 HG2 0.12 0.04 0.05 -0.04 2.63 2.80 1rikA5 MET 13 HG3 0.20 -0.01 0.04 -0.04 2.56 2.75 1rikA5 MET 13 HE3 0.07 0.00 0.04 -0.04 2.10 2.17 1rikA5 ARG 14 H -0.05 -0.01 -0.08 -0.55 8.46 7.77 1rikA5 ARG 14 HA -0.31 0.26 0.80 -0.75 4.34 4.33 1rikA5 ARG 14 HB2 -0.15 -0.03 0.06 -0.04 1.90 1.75 1rikA5 ARG 14 HB3 -0.23 -0.18 0.09 -0.04 1.80 1.44 1rikA5 ARG 14 HG2 -0.25 0.04 0.04 -0.04 1.67 1.46 1rikA5 ARG 14 HG3 -0.14 0.09 -0.12 -0.04 1.67 1.45 1rikA5 ARG 14 HD2 -0.12 0.05 -0.02 -0.04 3.22 3.10 1rikA5 ARG 14 HD3 -0.26 -0.06 0.02 -0.04 3.22 2.89 1rikA5 SER 15 H -0.27 0.15 0.17 -0.55 8.46 7.97 1rikA5 SER 15 HA -0.39 0.23 0.66 -0.75 4.49 4.24 1rikA5 SER 15 HB2 0.32 0.10 0.06 -0.04 3.95 4.40 1rikA5 SER 15 HB3 0.07 0.02 0.14 -0.04 3.93 4.12 1rikA5 ASP 16 H -0.09 0.07 0.11 -0.55 8.40 7.94 1rikA5 ASP 16 HA -0.03 0.18 0.44 -0.75 4.63 4.46 1rikA5 ASP 16 HB2 -0.03 -0.01 0.15 -0.04 2.71 2.78 1rikA5 ASP 16 HB3 0.03 0.04 -0.03 -0.04 2.70 2.71 1rikA5 HIS 17 H 0.01 0.01 -0.20 -0.55 8.41 7.68 1rikA5 HIS 17 HA -0.06 0.14 0.34 -0.75 4.63 4.30 1rikA5 HIS 17 HB2 -0.04 -0.13 0.02 -0.04 3.26 3.07 1rikA5 HIS 17 HB3 0.05 0.09 -0.10 -0.04 3.20 3.19 1rikA5 HIS 17 HD2 -0.02 -0.03 -0.07 -0.04 6.97 6.81 1rikA5 HIS 17 HE1 0.02 0.05 -0.00 -0.04 7.75 7.77 1rikA5 LEU 18 H -0.15 0.14 -0.51 -0.55 8.37 7.31 1rikA5 LEU 18 HA -1.59 0.04 0.28 -0.75 4.35 2.33 1rikA5 LEU 18 HB2 -0.24 0.09 0.05 -0.04 1.64 1.50 1rikA5 LEU 18 HB3 -0.19 0.13 0.04 -0.04 1.64 1.57 1rikA5 LEU 18 HG -0.75 -0.06 -0.17 -0.04 1.64 0.62 1rikA5 LEU 18 HD13 0.43 0.02 -0.25 -0.04 0.93 1.08 1rikA5 LEU 18 HD23 -0.07 0.01 -0.37 -0.04 0.89 0.43 1rikA5 THR 19 H -0.16 0.39 -0.30 -0.55 8.28 7.65 1rikA5 THR 19 HA -0.21 0.02 0.37 -0.75 4.39 3.81 1rikA5 THR 19 HB -0.07 0.10 0.10 -0.04 4.32 4.42 1rikA5 THR 19 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.09 1rikA5 LEU 20 H -0.12 0.35 -0.43 -0.55 8.37 7.62 1rikA5 LEU 20 HA -0.07 0.03 0.39 -0.75 4.35 3.94 1rikA5 LEU 20 HB2 -0.05 0.01 0.11 -0.04 1.64 1.68 1rikA5 LEU 20 HB3 -0.09 0.13 0.10 -0.04 1.64 1.74 1rikA5 LEU 20 HG -0.04 -0.01 0.08 -0.04 1.64 1.63 1rikA5 LEU 20 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.81 1rikA5 LEU 20 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 1rikA5 HIS 21 H -0.16 0.38 -0.31 -0.55 8.41 7.78 1rikA5 HIS 21 HA -0.04 0.03 0.42 -0.75 4.63 4.28 1rikA5 HIS 21 HB2 0.10 -0.05 0.06 -0.04 3.26 3.33 1rikA5 HIS 21 HB3 -0.51 0.09 0.18 -0.04 3.20 2.92 1rikA5 HIS 21 HD2 0.01 -0.08 -0.67 -0.04 6.97 6.18 1rikA5 HIS 21 HE1 0.17 -0.04 -0.07 -0.04 7.75 7.76 1rikA5 ILE 22 H -0.72 0.41 -0.12 -0.55 8.25 7.28 1rikA5 ILE 22 HA -0.07 -0.04 0.33 -0.75 4.18 3.64 1rikA5 ILE 22 HB -0.20 0.17 0.06 -0.04 1.89 1.88 1rikA5 ILE 22 HG12 -0.47 -0.10 0.05 -0.04 1.49 0.92 1rikA5 ILE 22 HG13 -1.31 0.12 0.10 -0.04 1.21 0.08 1rikA5 ILE 22 HG23 -0.02 -0.03 0.09 -0.04 0.93 0.93 1rikA5 ILE 22 HD13 -0.21 -0.00 -0.07 -0.04 0.88 0.56 1rikA5 LEU 23 H -0.07 0.33 -0.92 -0.55 8.37 7.16 1rikA5 LEU 23 HA -0.01 0.00 0.37 -0.75 4.35 3.96 1rikA5 LEU 23 HB2 -0.03 0.41 0.16 -0.04 1.64 2.14 1rikA5 LEU 23 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.53 1rikA5 LEU 23 HG -0.03 -0.01 0.04 -0.04 1.64 1.60 1rikA5 LEU 23 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.90 1rikA5 LEU 23 HD23 -0.01 -0.02 0.06 -0.04 0.89 0.88 1rikA5 LEU 24 H -0.01 0.60 -0.17 -0.55 8.37 8.25 1rikA5 LEU 24 HA -0.03 0.04 0.32 -0.75 4.35 3.93 1rikA5 LEU 24 HB2 -0.10 -0.02 -0.06 -0.04 1.64 1.42 1rikA5 LEU 24 HB3 -0.03 -0.02 0.09 -0.04 1.64 1.63 1rikA5 LEU 24 HG -0.05 0.09 0.10 -0.04 1.64 1.73 1rikA5 LEU 24 HD13 -0.54 -0.01 -0.14 -0.04 0.93 0.20 1rikA5 LEU 24 HD23 0.08 -0.06 0.00 -0.04 0.89 0.87 1rikA5 HIS 25 H -0.08 0.24 -0.28 -0.55 8.41 7.75 1rikA5 HIS 25 HA 0.02 0.01 0.29 -0.75 4.63 4.20 1rikA5 HIS 25 HB2 -0.01 0.18 0.09 -0.04 3.26 3.49 1rikA5 HIS 25 HB3 0.01 -0.02 0.02 -0.04 3.20 3.17 1rikA5 HIS 25 HD2 -0.02 0.01 0.14 -0.04 6.97 7.06 1rikA5 HIS 25 HE1 0.09 0.01 -0.07 -0.04 7.75 7.73 1rikA5 GLU 26 H 0.06 0.27 -0.47 -0.55 8.60 7.91 1rikA5 GLU 26 HA 0.04 -0.03 0.39 -0.75 4.29 3.93 1rikA5 GLU 26 HB2 0.02 -0.00 0.18 -0.04 2.09 2.24 1rikA5 GLU 26 HB3 0.01 0.01 0.19 -0.04 1.99 2.16 1rikA5 GLU 26 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 1rikA5 GLU 26 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 1rikA5 ASN 27 H 0.01 0.28 -0.01 -0.55 8.53 8.27 1rikA5 ASN 27 HA 0.01 0.07 0.38 -0.75 4.76 4.46 1rikA5 ASN 27 HB2 0.00 -0.09 -0.05 -0.04 2.88 2.71 1rikA5 ASN 27 HB3 0.01 0.20 0.17 -0.04 2.79 3.12 1rikA5 ASN 27 HD21 0.01 0.20 -0.24 -0.04 7.03 6.95 1rikA5 ASN 27 HD22 0.00 -0.05 -0.12 -0.04 7.74 7.53 1rikA5 LYS 28 H 0.00 0.25 0.09 -0.55 8.42 8.21 1rikA5 LYS 28 HA -0.00 0.04 0.67 -0.75 4.32 4.27 1rikA5 LYS 28 HB2 -0.01 0.07 -0.07 -0.04 1.87 1.81 1rikA5 LYS 28 HB3 -0.01 -0.01 -0.04 -0.04 1.79 1.68 1rikA5 LYS 28 HG2 -0.01 0.23 0.04 -0.04 1.46 1.69 1rikA5 LYS 28 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.35 1rikA5 LYS 28 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.61 1rikA5 LYS 28 HD3 -0.01 -0.06 0.14 -0.04 1.68 1.71 1rikA5 LYS 28 HE2 -0.01 0.05 0.03 -0.04 2.99 3.01 1rikA5 LYS 28 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1rikA5 LYS 29 H -0.00 0.13 0.03 -0.55 8.42 8.02 1rikA5 LYS 29 HA -0.00 0.27 0.74 -0.75 4.32 4.57 1rikA5 LYS 29 HB2 -0.00 0.00 0.06 -0.04 1.87 1.89 1rikA5 LYS 29 HB3 -0.00 0.02 0.06 -0.04 1.79 1.83 1rikA5 LYS 29 HG2 -0.00 0.08 -0.11 -0.04 1.46 1.39 1rikA5 LYS 29 HG3 -0.00 -0.01 -0.13 -0.04 1.46 1.27 1rikA5 LYS 29 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1rikA5 LYS 29 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 1rikA5 LYS 29 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 1rikA5 LYS 29 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93