============================================================================= 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 -12.062 13.154 5.904 -99.200 -91.000 PHE 3 1.000 -2.602 12.192 -2.231 -99.200 -91.000 PHE 12 1.000 -2.849 6.294 5.101 -99.200 -91.000 HIS 17 0.900 4.723 9.983 7.421 -99.200 -91.000 HIS 21 0.900 -2.268 2.803 2.584 -99.200 -91.000 HIS 25 0.900 -3.371 -2.265 -0.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA48 TYR 1 H -0.74 0.00 -0.05 -0.55 8.29 6.95 1rikA48 TYR 1 HA 0.06 -0.18 0.01 -0.75 4.56 3.69 1rikA48 TYR 1 HB2 0.03 0.08 -0.05 -0.04 3.06 3.08 1rikA48 TYR 1 HB3 0.01 -0.03 -0.02 -0.04 2.98 2.89 1rikA48 TYR 1 HD2 -0.00 0.01 0.03 -0.04 7.15 7.15 1rikA48 TYR 1 HE2 -0.00 -0.01 0.00 -0.04 6.85 6.80 1rikA48 LYS 2 H 0.15 0.16 0.01 -0.55 8.42 8.18 1rikA48 LYS 2 HA 0.02 0.17 0.78 -0.75 4.32 4.53 1rikA48 LYS 2 HB2 0.05 -0.05 0.11 -0.04 1.87 1.95 1rikA48 LYS 2 HB3 0.18 0.03 0.13 -0.04 1.79 2.08 1rikA48 LYS 2 HG2 0.04 -0.02 0.01 -0.04 1.46 1.44 1rikA48 LYS 2 HG3 -0.09 0.01 -0.01 -0.04 1.46 1.32 1rikA48 LYS 2 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.63 1rikA48 LYS 2 HD3 -0.03 0.03 0.01 -0.04 1.68 1.65 1rikA48 LYS 2 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1rikA48 LYS 2 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1rikA48 PHE 3 H 0.33 0.20 0.21 -0.55 8.34 8.52 1rikA48 PHE 3 HA 0.08 0.23 0.79 -0.75 4.62 4.97 1rikA48 PHE 3 HB2 0.12 0.04 0.08 -0.04 3.15 3.35 1rikA48 PHE 3 HB3 0.11 0.00 0.01 -0.04 3.06 3.14 1rikA48 PHE 3 HD2 0.04 0.02 -0.04 -0.04 7.28 7.26 1rikA48 PHE 3 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 1rikA48 PHE 3 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 1rikA48 ALA 4 H 0.38 0.21 0.15 -0.55 8.40 8.60 1rikA48 ALA 4 HA 0.26 0.36 0.76 -0.75 4.34 4.97 1rikA48 ALA 4 HB3 0.11 0.04 -0.09 -0.04 1.41 1.43 1rikA48 CYS 5 H 0.24 0.32 0.19 -0.55 8.50 8.71 1rikA48 CYS 5 HA 0.12 0.10 0.62 -0.75 4.58 4.66 1rikA48 CYS 5 HB2 0.53 -0.03 0.10 -0.04 2.97 3.52 1rikA48 CYS 5 HB3 0.24 0.16 0.20 -0.04 2.97 3.54 1rikA48 PRO 6 HA 0.02 0.14 0.42 -0.51 4.44 4.51 1rikA48 PRO 6 HB2 -0.02 0.04 0.04 -0.04 2.28 2.30 1rikA48 PRO 6 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 1rikA48 PRO 6 HG2 -0.05 0.02 0.06 -0.04 2.03 2.01 1rikA48 PRO 6 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1rikA48 PRO 6 HD2 -0.01 0.00 0.27 -0.04 3.68 3.90 1rikA48 PRO 6 HD3 0.03 0.21 0.28 -0.04 3.65 4.13 1rikA48 GLU 7 H -0.08 -0.06 -0.22 -0.55 8.60 7.69 1rikA48 GLU 7 HA -0.09 0.22 0.83 -0.75 4.29 4.49 1rikA48 GLU 7 HB2 -0.48 -0.07 0.08 -0.04 2.09 1.58 1rikA48 GLU 7 HB3 -0.70 0.01 -0.06 -0.04 1.99 1.20 1rikA48 GLU 7 HG2 -0.13 0.06 0.05 -0.04 2.34 2.28 1rikA48 GLU 7 HG3 -0.21 -0.01 -0.02 -0.04 2.34 2.05 1rikA48 CYS 8 H 0.02 -0.10 0.00 -0.55 8.50 7.89 1rikA48 CYS 8 HA 0.06 0.29 0.87 -0.75 4.58 5.04 1rikA48 CYS 8 HB2 0.14 0.07 0.09 -0.04 2.97 3.22 1rikA48 CYS 8 HB3 0.27 0.03 -0.07 -0.04 2.97 3.16 1rikA48 PRO 9 HA 0.06 0.21 0.54 -0.51 4.44 4.74 1rikA48 PRO 9 HB2 0.00 0.01 0.21 -0.04 2.28 2.46 1rikA48 PRO 9 HB3 0.02 0.06 0.07 -0.04 2.02 2.12 1rikA48 PRO 9 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 1rikA48 PRO 9 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1rikA48 PRO 9 HD2 0.06 0.06 0.09 -0.04 3.68 3.85 1rikA48 PRO 9 HD3 0.05 0.18 0.19 -0.04 3.65 4.02 1rikA48 LYS 10 H 0.15 0.12 -0.51 -0.55 8.42 7.63 1rikA48 LYS 10 HA -0.01 0.16 0.64 -0.75 4.32 4.36 1rikA48 LYS 10 HB2 0.31 -0.06 -0.02 -0.04 1.87 2.06 1rikA48 LYS 10 HB3 0.08 0.01 0.02 -0.04 1.79 1.85 1rikA48 LYS 10 HG2 0.05 -0.07 -0.12 -0.04 1.46 1.28 1rikA48 LYS 10 HG3 -0.24 0.01 -0.05 -0.04 1.46 1.13 1rikA48 LYS 10 HD2 -0.14 0.02 0.01 -0.04 1.69 1.54 1rikA48 LYS 10 HD3 -0.04 0.03 -0.08 -0.04 1.68 1.55 1rikA48 LYS 10 HE2 -0.08 0.01 -0.04 -0.04 2.99 2.84 1rikA48 LYS 10 HE3 -0.12 -0.02 -0.03 -0.04 2.99 2.78 1rikA48 ARG 11 H -0.21 0.20 0.16 -0.55 8.46 8.06 1rikA48 ARG 11 HA 0.33 0.29 0.78 -0.75 4.34 4.98 1rikA48 ARG 11 HB2 0.20 -0.11 -0.01 -0.04 1.90 1.94 1rikA48 ARG 11 HB3 0.11 0.16 -0.09 -0.04 1.80 1.94 1rikA48 ARG 11 HG2 -0.07 -0.07 0.16 -0.04 1.67 1.64 1rikA48 ARG 11 HG3 0.07 0.01 -0.00 -0.04 1.67 1.70 1rikA48 ARG 11 HD2 -0.01 0.09 -0.26 -0.04 3.22 3.00 1rikA48 ARG 11 HD3 -0.08 -0.04 0.08 -0.04 3.22 3.14 1rikA48 PHE 12 H 0.51 0.28 0.12 -0.55 8.34 8.70 1rikA48 PHE 12 HA 0.10 0.21 0.91 -0.75 4.62 5.08 1rikA48 PHE 12 HB2 0.12 0.11 0.03 -0.04 3.15 3.37 1rikA48 PHE 12 HB3 0.10 -0.13 0.08 -0.04 3.06 3.07 1rikA48 PHE 12 HD2 0.13 -0.05 -0.28 -0.04 7.28 7.04 1rikA48 PHE 12 HE2 -0.01 -0.00 -0.16 -0.04 7.38 7.17 1rikA48 PHE 12 HZ -0.55 0.03 -0.06 -0.04 7.32 6.70 1rikA48 MET 13 H 0.18 0.18 0.19 -0.55 8.47 8.47 1rikA48 MET 13 HA 0.11 0.09 0.60 -0.75 4.52 4.57 1rikA48 MET 13 HB2 0.07 -0.03 0.12 -0.04 2.15 2.26 1rikA48 MET 13 HB3 0.04 0.05 0.08 -0.04 2.03 2.16 1rikA48 MET 13 HG2 0.02 0.06 0.02 -0.04 2.63 2.68 1rikA48 MET 13 HG3 0.05 -0.02 0.07 -0.04 2.56 2.61 1rikA48 MET 13 HE3 -0.03 0.02 0.00 -0.04 2.10 2.05 1rikA48 ARG 14 H 0.16 -0.01 -0.02 -0.55 8.46 8.04 1rikA48 ARG 14 HA 0.02 0.27 0.80 -0.75 4.34 4.67 1rikA48 ARG 14 HB2 -0.01 -0.03 0.07 -0.04 1.90 1.89 1rikA48 ARG 14 HB3 -0.16 -0.19 0.10 -0.04 1.80 1.51 1rikA48 ARG 14 HG2 -0.44 0.05 0.03 -0.04 1.67 1.27 1rikA48 ARG 14 HG3 -0.11 0.12 -0.01 -0.04 1.67 1.63 1rikA48 ARG 14 HD2 -0.05 0.11 -0.02 -0.04 3.22 3.22 1rikA48 ARG 14 HD3 0.02 -0.14 -0.14 -0.04 3.22 2.92 1rikA48 SER 15 H -0.05 0.16 0.18 -0.55 8.46 8.20 1rikA48 SER 15 HA -0.42 0.23 0.69 -0.75 4.49 4.24 1rikA48 SER 15 HB2 -0.36 0.11 0.05 -0.04 3.95 3.71 1rikA48 SER 15 HB3 -0.06 0.00 0.16 -0.04 3.93 3.99 1rikA48 ASP 16 H -0.08 0.07 0.12 -0.55 8.40 7.96 1rikA48 ASP 16 HA -0.08 0.18 0.45 -0.75 4.63 4.43 1rikA48 ASP 16 HB2 0.06 0.09 -0.04 -0.04 2.71 2.78 1rikA48 ASP 16 HB3 -0.02 0.10 0.09 -0.04 2.70 2.83 1rikA48 HIS 17 H 0.06 0.02 -0.14 -0.55 8.41 7.80 1rikA48 HIS 17 HA -0.03 0.16 0.36 -0.75 4.63 4.36 1rikA48 HIS 17 HB2 0.05 -0.13 0.02 -0.04 3.26 3.16 1rikA48 HIS 17 HB3 0.08 0.09 -0.05 -0.04 3.20 3.28 1rikA48 HIS 17 HD2 -0.01 -0.06 -0.09 -0.04 6.97 6.77 1rikA48 HIS 17 HE1 0.03 0.05 0.00 -0.04 7.75 7.79 1rikA48 LEU 18 H -0.06 0.08 -0.59 -0.55 8.37 7.25 1rikA48 LEU 18 HA -1.19 0.04 0.30 -0.75 4.35 2.75 1rikA48 LEU 18 HB2 -0.12 0.18 0.08 -0.04 1.64 1.74 1rikA48 LEU 18 HB3 -0.32 0.12 0.06 -0.04 1.64 1.46 1rikA48 LEU 18 HG -1.08 -0.05 -0.11 -0.04 1.64 0.35 1rikA48 LEU 18 HD13 0.38 -0.02 -0.14 -0.04 0.93 1.11 1rikA48 LEU 18 HD23 -0.20 0.01 -0.29 -0.04 0.89 0.37 1rikA48 THR 19 H -0.23 0.44 -0.29 -0.55 8.28 7.65 1rikA48 THR 19 HA -0.29 0.01 0.38 -0.75 4.39 3.73 1rikA48 THR 19 HB -0.14 0.11 0.12 -0.04 4.32 4.38 1rikA48 THR 19 HG23 -0.12 -0.01 -0.03 -0.04 1.22 1.02 1rikA48 LEU 20 H -0.13 0.32 -0.45 -0.55 8.37 7.56 1rikA48 LEU 20 HA -0.08 0.03 0.36 -0.75 4.35 3.91 1rikA48 LEU 20 HB2 -0.06 -0.00 0.12 -0.04 1.64 1.66 1rikA48 LEU 20 HB3 -0.06 0.16 0.12 -0.04 1.64 1.82 1rikA48 LEU 20 HG -0.05 -0.00 0.07 -0.04 1.64 1.62 1rikA48 LEU 20 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.79 1rikA48 LEU 20 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 1rikA48 HIS 21 H -0.14 0.35 -0.34 -0.55 8.41 7.74 1rikA48 HIS 21 HA -0.05 0.06 0.44 -0.75 4.63 4.33 1rikA48 HIS 21 HB2 0.10 -0.04 0.06 -0.04 3.26 3.35 1rikA48 HIS 21 HB3 -0.42 0.08 0.18 -0.04 3.20 2.99 1rikA48 HIS 21 HD2 -0.05 -0.06 -0.60 -0.04 6.97 6.22 1rikA48 HIS 21 HE1 0.17 -0.05 -0.07 -0.04 7.75 7.76 1rikA48 ILE 22 H -0.75 0.40 -0.06 -0.55 8.25 7.28 1rikA48 ILE 22 HA -0.20 -0.03 0.36 -0.75 4.18 3.55 1rikA48 ILE 22 HB -0.23 0.15 0.08 -0.04 1.89 1.85 1rikA48 ILE 22 HG12 -0.46 -0.10 0.05 -0.04 1.49 0.94 1rikA48 ILE 22 HG13 -1.42 0.10 0.10 -0.04 1.21 -0.05 1rikA48 ILE 22 HG23 0.02 -0.03 0.10 -0.04 0.93 0.98 1rikA48 ILE 22 HD13 -0.27 -0.00 -0.12 -0.04 0.88 0.45 1rikA48 LEU 23 H -0.12 0.31 -0.87 -0.55 8.37 7.15 1rikA48 LEU 23 HA -0.04 -0.04 0.37 -0.75 4.35 3.90 1rikA48 LEU 23 HB2 -0.05 0.40 0.14 -0.04 1.64 2.09 1rikA48 LEU 23 HB3 -0.03 0.00 0.01 -0.04 1.64 1.57 1rikA48 LEU 23 HG -0.03 -0.06 0.06 -0.04 1.64 1.56 1rikA48 LEU 23 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.77 1rikA48 LEU 23 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.82 1rikA48 LEU 24 H -0.07 0.58 -0.28 -0.55 8.37 8.06 1rikA48 LEU 24 HA -0.05 0.22 0.40 -0.75 4.35 4.17 1rikA48 LEU 24 HB2 -0.28 -0.09 0.04 -0.04 1.64 1.27 1rikA48 LEU 24 HB3 -0.10 -0.05 0.01 -0.04 1.64 1.46 1rikA48 LEU 24 HG -0.02 0.10 0.20 -0.04 1.64 1.89 1rikA48 LEU 24 HD13 0.05 -0.07 0.04 -0.04 0.93 0.91 1rikA48 LEU 24 HD23 -0.02 -0.02 0.05 -0.04 0.89 0.86 1rikA48 HIS 25 H -0.26 0.16 -0.20 -0.55 8.41 7.57 1rikA48 HIS 25 HA 0.02 0.01 0.29 -0.75 4.63 4.20 1rikA48 HIS 25 HB2 -0.01 0.10 0.12 -0.04 3.26 3.42 1rikA48 HIS 25 HB3 0.01 -0.01 -0.00 -0.04 3.20 3.15 1rikA48 HIS 25 HD2 -0.04 0.01 0.15 -0.04 6.97 7.05 1rikA48 HIS 25 HE1 0.10 0.01 -0.09 -0.04 7.75 7.73 1rikA48 GLU 26 H 0.07 0.18 -0.25 -0.55 8.60 8.05 1rikA48 GLU 26 HA 0.04 0.04 0.49 -0.75 4.29 4.10 1rikA48 GLU 26 HB2 0.01 0.03 0.15 -0.04 2.09 2.23 1rikA48 GLU 26 HB3 0.01 -0.03 0.00 -0.04 1.99 1.93 1rikA48 GLU 26 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 1rikA48 GLU 26 HG3 0.03 0.02 0.01 -0.04 2.34 2.36 1rikA48 ASN 27 H -0.00 0.64 0.07 -0.55 8.53 8.69 1rikA48 ASN 27 HA 0.00 0.08 0.89 -0.75 4.76 4.98 1rikA48 ASN 27 HB2 -0.01 0.01 0.13 -0.04 2.88 2.97 1rikA48 ASN 27 HB3 -0.01 -0.03 -0.01 -0.04 2.79 2.71 1rikA48 ASN 27 HD21 -0.01 0.11 0.11 -0.04 7.03 7.20 1rikA48 ASN 27 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.63 1rikA48 LYS 28 H 0.00 0.13 0.10 -0.55 8.42 8.10 1rikA48 LYS 28 HA -0.01 0.15 0.74 -0.75 4.32 4.45 1rikA48 LYS 28 HB2 0.00 -0.06 0.12 -0.04 1.87 1.89 1rikA48 LYS 28 HB3 0.00 -0.02 -0.00 -0.04 1.79 1.73 1rikA48 LYS 28 HG2 0.01 -0.07 -0.03 -0.04 1.46 1.32 1rikA48 LYS 28 HG3 0.01 0.27 -0.17 -0.04 1.46 1.53 1rikA48 LYS 28 HD2 0.01 -0.07 0.03 -0.04 1.69 1.62 1rikA48 LYS 28 HD3 0.02 -0.08 -0.00 -0.04 1.68 1.58 1rikA48 LYS 28 HE2 0.04 -0.03 0.03 -0.04 2.99 3.00 1rikA48 LYS 28 HE3 0.03 0.21 0.01 -0.04 2.99 3.19 1rikA48 LYS 29 H -0.01 0.16 0.08 -0.55 8.42 8.10 1rikA48 LYS 29 HA -0.01 0.22 0.58 -0.75 4.32 4.36 1rikA48 LYS 29 HB2 -0.01 -0.00 0.05 -0.04 1.87 1.87 1rikA48 LYS 29 HB3 -0.01 0.05 -0.03 -0.04 1.79 1.76 1rikA48 LYS 29 HG2 -0.01 0.05 0.06 -0.04 1.46 1.52 1rikA48 LYS 29 HG3 -0.01 -0.02 0.09 -0.04 1.46 1.48 1rikA48 LYS 29 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1rikA48 LYS 29 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1rikA48 LYS 29 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 1rikA48 LYS 29 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96