============================================================================= 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 -12.112 13.383 3.390 -99.200 -91.000 PHE 3 1.000 -2.667 12.250 -2.308 -99.200 -91.000 PHE 12 1.000 -2.934 6.374 4.974 -99.200 -91.000 HIS 17 0.900 4.466 10.140 7.531 -99.200 -91.000 HIS 21 0.900 -2.255 2.828 2.579 -99.200 -91.000 HIS 25 0.900 -3.343 -2.186 -0.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA13 TYR 1 H 0.36 0.00 -0.01 -0.55 8.29 8.08 1rikA13 TYR 1 HA 0.05 -0.17 0.00 -0.75 4.56 3.69 1rikA13 TYR 1 HB2 0.03 0.09 -0.03 -0.04 3.06 3.11 1rikA13 TYR 1 HB3 0.00 -0.03 -0.00 -0.04 2.98 2.91 1rikA13 TYR 1 HD2 0.01 0.01 -0.03 -0.04 7.15 7.09 1rikA13 TYR 1 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 1rikA13 LYS 2 H 0.10 0.01 -0.13 -0.55 8.42 7.84 1rikA13 LYS 2 HA -0.13 0.08 0.50 -0.75 4.32 4.02 1rikA13 LYS 2 HB2 0.18 0.06 0.34 -0.04 1.87 2.41 1rikA13 LYS 2 HB3 0.12 -0.02 0.02 -0.04 1.79 1.87 1rikA13 LYS 2 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.41 1rikA13 LYS 2 HG3 0.06 -0.00 0.19 -0.04 1.46 1.67 1rikA13 LYS 2 HD2 0.04 0.01 0.06 -0.04 1.69 1.76 1rikA13 LYS 2 HD3 -0.04 0.02 0.06 -0.04 1.68 1.67 1rikA13 LYS 2 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1rikA13 LYS 2 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 1rikA13 PHE 3 H 0.31 0.31 0.13 -0.55 8.34 8.55 1rikA13 PHE 3 HA 0.07 0.25 0.88 -0.75 4.62 5.07 1rikA13 PHE 3 HB2 0.12 0.06 0.03 -0.04 3.15 3.32 1rikA13 PHE 3 HB3 0.11 -0.02 -0.02 -0.04 3.06 3.10 1rikA13 PHE 3 HD2 0.04 0.01 -0.11 -0.04 7.28 7.17 1rikA13 PHE 3 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.30 1rikA13 PHE 3 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.25 1rikA13 ALA 4 H 0.35 0.22 0.13 -0.55 8.40 8.55 1rikA13 ALA 4 HA 0.28 0.30 0.80 -0.75 4.34 4.96 1rikA13 ALA 4 HB3 0.14 0.03 -0.08 -0.04 1.41 1.47 1rikA13 CYS 5 H 0.26 0.36 0.16 -0.55 8.50 8.73 1rikA13 CYS 5 HA 0.15 0.08 0.55 -0.75 4.58 4.60 1rikA13 CYS 5 HB2 0.51 -0.04 0.08 -0.04 2.97 3.48 1rikA13 CYS 5 HB3 0.22 0.20 0.16 -0.04 2.97 3.51 1rikA13 PRO 6 HA 0.03 0.14 0.43 -0.51 4.44 4.53 1rikA13 PRO 6 HB2 -0.01 0.04 0.02 -0.04 2.28 2.29 1rikA13 PRO 6 HB3 0.02 0.04 0.12 -0.04 2.02 2.15 1rikA13 PRO 6 HG2 -0.05 0.02 0.06 -0.04 2.03 2.01 1rikA13 PRO 6 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1rikA13 PRO 6 HD2 0.00 -0.01 0.26 -0.04 3.68 3.89 1rikA13 PRO 6 HD3 0.05 0.21 0.27 -0.04 3.65 4.14 1rikA13 GLU 7 H -0.07 -0.06 -0.17 -0.55 8.60 7.75 1rikA13 GLU 7 HA -0.08 0.21 0.80 -0.75 4.29 4.47 1rikA13 GLU 7 HB2 -0.57 -0.10 0.11 -0.04 2.09 1.48 1rikA13 GLU 7 HB3 -0.43 0.03 -0.05 -0.04 1.99 1.49 1rikA13 GLU 7 HG2 -0.23 0.03 -0.01 -0.04 2.34 2.09 1rikA13 GLU 7 HG3 -0.11 0.06 0.00 -0.04 2.34 2.25 1rikA13 CYS 8 H -0.00 -0.10 0.01 -0.55 8.50 7.86 1rikA13 CYS 8 HA 0.06 0.29 0.86 -0.75 4.58 5.03 1rikA13 CYS 8 HB2 0.14 0.07 0.09 -0.04 2.97 3.24 1rikA13 CYS 8 HB3 0.29 0.02 -0.05 -0.04 2.97 3.19 1rikA13 PRO 9 HA 0.06 0.22 0.54 -0.51 4.44 4.74 1rikA13 PRO 9 HB2 0.00 0.01 0.21 -0.04 2.28 2.46 1rikA13 PRO 9 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 1rikA13 PRO 9 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 1rikA13 PRO 9 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1rikA13 PRO 9 HD2 0.06 0.06 0.09 -0.04 3.68 3.85 1rikA13 PRO 9 HD3 0.05 0.18 0.19 -0.04 3.65 4.03 1rikA13 LYS 10 H 0.14 0.10 -0.56 -0.55 8.42 7.55 1rikA13 LYS 10 HA -0.04 0.16 0.62 -0.75 4.32 4.30 1rikA13 LYS 10 HB2 0.25 -0.05 -0.02 -0.04 1.87 2.00 1rikA13 LYS 10 HB3 0.04 -0.01 0.01 -0.04 1.79 1.80 1rikA13 LYS 10 HG2 0.01 -0.03 -0.13 -0.04 1.46 1.27 1rikA13 LYS 10 HG3 -0.18 -0.00 -0.05 -0.04 1.46 1.19 1rikA13 LYS 10 HD2 -0.20 0.00 0.01 -0.04 1.69 1.47 1rikA13 LYS 10 HD3 -0.07 0.04 -0.04 -0.04 1.68 1.56 1rikA13 LYS 10 HE2 -0.27 -0.04 -0.04 -0.04 2.99 2.60 1rikA13 LYS 10 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.89 1rikA13 ARG 11 H -0.31 0.19 0.16 -0.55 8.46 7.95 1rikA13 ARG 11 HA 0.31 0.30 0.76 -0.75 4.34 4.95 1rikA13 ARG 11 HB2 0.17 -0.12 -0.00 -0.04 1.90 1.91 1rikA13 ARG 11 HB3 0.13 0.17 -0.04 -0.04 1.80 2.02 1rikA13 ARG 11 HG2 -0.06 0.07 -0.04 -0.04 1.67 1.60 1rikA13 ARG 11 HG3 -0.11 -0.07 0.12 -0.04 1.67 1.58 1rikA13 ARG 11 HD2 0.03 -0.10 -0.01 -0.04 3.22 3.10 1rikA13 ARG 11 HD3 -0.06 0.08 -0.03 -0.04 3.22 3.17 1rikA13 PHE 12 H 0.50 0.35 0.11 -0.55 8.34 8.75 1rikA13 PHE 12 HA 0.10 0.19 0.90 -0.75 4.62 5.06 1rikA13 PHE 12 HB2 0.13 0.13 0.02 -0.04 3.15 3.39 1rikA13 PHE 12 HB3 0.11 -0.13 0.08 -0.04 3.06 3.08 1rikA13 PHE 12 HD2 0.13 -0.04 -0.25 -0.04 7.28 7.09 1rikA13 PHE 12 HE2 -0.01 0.00 -0.16 -0.04 7.38 7.17 1rikA13 PHE 12 HZ -0.58 0.03 -0.06 -0.04 7.32 6.67 1rikA13 MET 13 H 0.19 0.19 0.19 -0.55 8.47 8.50 1rikA13 MET 13 HA 0.13 0.05 0.64 -0.75 4.52 4.60 1rikA13 MET 13 HB2 0.07 0.07 0.11 -0.04 2.15 2.35 1rikA13 MET 13 HB3 0.08 0.05 0.12 -0.04 2.03 2.24 1rikA13 MET 13 HG2 0.11 -0.01 0.13 -0.04 2.63 2.81 1rikA13 MET 13 HG3 0.09 -0.03 -0.06 -0.04 2.56 2.52 1rikA13 MET 13 HE3 0.06 0.01 0.03 -0.04 2.10 2.15 1rikA13 ARG 14 H 0.19 -0.02 -0.07 -0.55 8.46 8.01 1rikA13 ARG 14 HA 0.02 0.27 0.80 -0.75 4.34 4.67 1rikA13 ARG 14 HB2 0.06 -0.05 0.05 -0.04 1.90 1.92 1rikA13 ARG 14 HB3 -0.18 -0.16 0.10 -0.04 1.80 1.52 1rikA13 ARG 14 HG2 -0.04 0.12 -0.09 -0.04 1.67 1.63 1rikA13 ARG 14 HG3 0.03 0.02 0.00 -0.04 1.67 1.69 1rikA13 ARG 14 HD2 -0.21 0.10 0.01 -0.04 3.22 3.08 1rikA13 ARG 14 HD3 -1.10 -0.04 0.03 -0.04 3.22 2.07 1rikA13 SER 15 H -0.08 0.15 0.17 -0.55 8.46 8.16 1rikA13 SER 15 HA -0.43 0.24 0.70 -0.75 4.49 4.25 1rikA13 SER 15 HB2 -0.43 0.11 0.05 -0.04 3.95 3.64 1rikA13 SER 15 HB3 -0.10 0.02 0.13 -0.04 3.93 3.94 1rikA13 ASP 16 H -0.12 0.06 0.12 -0.55 8.40 7.92 1rikA13 ASP 16 HA -0.09 0.19 0.47 -0.75 4.63 4.44 1rikA13 ASP 16 HB2 -0.07 0.01 0.15 -0.04 2.71 2.75 1rikA13 ASP 16 HB3 -0.02 0.02 0.03 -0.04 2.70 2.68 1rikA13 HIS 17 H -0.03 0.02 -0.11 -0.55 8.41 7.74 1rikA13 HIS 17 HA -0.03 0.15 0.35 -0.75 4.63 4.35 1rikA13 HIS 17 HB2 0.04 -0.13 0.02 -0.04 3.26 3.16 1rikA13 HIS 17 HB3 0.08 0.09 -0.06 -0.04 3.20 3.27 1rikA13 HIS 17 HD2 -0.01 -0.01 -0.08 -0.04 6.97 6.83 1rikA13 HIS 17 HE1 0.03 0.05 0.01 -0.04 7.75 7.79 1rikA13 LEU 18 H -0.07 0.07 -0.59 -0.55 8.37 7.23 1rikA13 LEU 18 HA -1.22 0.04 0.29 -0.75 4.35 2.70 1rikA13 LEU 18 HB2 -0.14 0.13 0.04 -0.04 1.64 1.64 1rikA13 LEU 18 HB3 -0.31 0.13 0.02 -0.04 1.64 1.44 1rikA13 LEU 18 HG -1.09 -0.06 -0.12 -0.04 1.64 0.33 1rikA13 LEU 18 HD13 0.36 -0.02 -0.15 -0.04 0.93 1.09 1rikA13 LEU 18 HD23 -0.19 0.01 -0.30 -0.04 0.89 0.37 1rikA13 THR 19 H -0.23 0.38 -0.33 -0.55 8.28 7.55 1rikA13 THR 19 HA -0.27 0.01 0.36 -0.75 4.39 3.73 1rikA13 THR 19 HB -0.13 0.11 0.13 -0.04 4.32 4.39 1rikA13 THR 19 HG23 -0.11 -0.01 -0.05 -0.04 1.22 1.01 1rikA13 LEU 20 H -0.11 0.33 -0.45 -0.55 8.37 7.59 1rikA13 LEU 20 HA -0.06 0.02 0.36 -0.75 4.35 3.92 1rikA13 LEU 20 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.68 1rikA13 LEU 20 HB3 -0.03 0.21 0.16 -0.04 1.64 1.94 1rikA13 LEU 20 HG -0.04 -0.04 0.00 -0.04 1.64 1.52 1rikA13 LEU 20 HD13 -0.01 -0.00 -0.18 -0.04 0.93 0.70 1rikA13 LEU 20 HD23 -0.03 -0.01 0.05 -0.04 0.89 0.87 1rikA13 HIS 21 H -0.11 0.37 -0.26 -0.55 8.41 7.86 1rikA13 HIS 21 HA -0.03 0.03 0.43 -0.75 4.63 4.30 1rikA13 HIS 21 HB2 0.11 -0.04 0.07 -0.04 3.26 3.36 1rikA13 HIS 21 HB3 -0.36 0.08 0.17 -0.04 3.20 3.05 1rikA13 HIS 21 HD2 -0.02 -0.05 -0.54 -0.04 6.97 6.32 1rikA13 HIS 21 HE1 0.18 -0.05 -0.08 -0.04 7.75 7.75 1rikA13 ILE 22 H -0.69 0.39 -0.14 -0.55 8.25 7.27 1rikA13 ILE 22 HA -0.13 -0.02 0.37 -0.75 4.18 3.64 1rikA13 ILE 22 HB -0.22 0.14 0.06 -0.04 1.89 1.83 1rikA13 ILE 22 HG12 -0.47 -0.09 0.03 -0.04 1.49 0.92 1rikA13 ILE 22 HG13 -1.39 0.10 0.08 -0.04 1.21 -0.05 1rikA13 ILE 22 HG23 0.03 -0.04 0.11 -0.04 0.93 0.99 1rikA13 ILE 22 HD13 -0.26 -0.01 -0.12 -0.04 0.88 0.45 1rikA13 LEU 23 H -0.10 0.37 -0.88 -0.55 8.37 7.21 1rikA13 LEU 23 HA -0.04 -0.00 0.39 -0.75 4.35 3.95 1rikA13 LEU 23 HB2 -0.04 0.43 0.20 -0.04 1.64 2.19 1rikA13 LEU 23 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.52 1rikA13 LEU 23 HG -0.03 -0.06 0.06 -0.04 1.64 1.56 1rikA13 LEU 23 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 1rikA13 LEU 23 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 1rikA13 LEU 24 H -0.07 0.44 -0.13 -0.55 8.37 8.07 1rikA13 LEU 24 HA -0.04 0.20 0.38 -0.75 4.35 4.14 1rikA13 LEU 24 HB2 -0.12 -0.01 -0.08 -0.04 1.64 1.38 1rikA13 LEU 24 HB3 -0.05 -0.02 0.10 -0.04 1.64 1.63 1rikA13 LEU 24 HG -0.04 0.26 0.24 -0.04 1.64 2.05 1rikA13 LEU 24 HD13 -0.40 -0.09 -0.04 -0.04 0.93 0.35 1rikA13 LEU 24 HD23 -0.03 -0.03 0.03 -0.04 0.89 0.81 1rikA13 HIS 25 H -0.14 0.17 -0.40 -0.55 8.41 7.50 1rikA13 HIS 25 HA 0.02 0.03 0.31 -0.75 4.63 4.24 1rikA13 HIS 25 HB2 -0.02 0.22 0.14 -0.04 3.26 3.55 1rikA13 HIS 25 HB3 0.01 -0.02 -0.01 -0.04 3.20 3.14 1rikA13 HIS 25 HD2 -0.03 -0.04 0.09 -0.04 6.97 6.94 1rikA13 HIS 25 HE1 0.09 0.02 -0.08 -0.04 7.75 7.74 1rikA13 GLU 26 H 0.06 0.27 -0.24 -0.55 8.60 8.15 1rikA13 GLU 26 HA 0.03 0.02 0.44 -0.75 4.29 4.04 1rikA13 GLU 26 HB2 0.00 0.10 0.13 -0.04 2.09 2.28 1rikA13 GLU 26 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 1rikA13 GLU 26 HG2 0.01 0.15 0.07 -0.04 2.34 2.52 1rikA13 GLU 26 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.25 1rikA13 ASN 27 H 0.00 0.51 -0.15 -0.55 8.53 8.35 1rikA13 ASN 27 HA 0.01 0.13 0.86 -0.75 4.76 5.00 1rikA13 ASN 27 HB2 -0.00 0.04 0.10 -0.04 2.88 2.97 1rikA13 ASN 27 HB3 -0.00 -0.12 0.04 -0.04 2.79 2.67 1rikA13 ASN 27 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.92 1rikA13 ASN 27 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1rikA13 LYS 28 H 0.01 0.20 -0.07 -0.55 8.42 8.00 1rikA13 LYS 28 HA -0.01 0.16 0.89 -0.75 4.32 4.61 1rikA13 LYS 28 HB2 0.02 0.08 0.07 -0.04 1.87 2.00 1rikA13 LYS 28 HB3 0.01 -0.05 0.24 -0.04 1.79 1.94 1rikA13 LYS 28 HG2 -0.02 0.12 -0.05 -0.04 1.46 1.48 1rikA13 LYS 28 HG3 0.02 -0.05 -0.04 -0.04 1.46 1.35 1rikA13 LYS 28 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 1rikA13 LYS 28 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 1rikA13 LYS 28 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1rikA13 LYS 28 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1rikA13 LYS 29 H -0.00 0.22 -0.38 -0.55 8.42 7.70 1rikA13 LYS 29 HA 0.00 0.24 0.66 -0.75 4.32 4.46 1rikA13 LYS 29 HB2 0.00 -0.00 -0.05 -0.04 1.87 1.77 1rikA13 LYS 29 HB3 0.00 0.00 0.03 -0.04 1.79 1.78 1rikA13 LYS 29 HG2 0.00 0.07 -0.04 -0.04 1.46 1.45 1rikA13 LYS 29 HG3 0.00 -0.06 -0.40 -0.04 1.46 0.97 1rikA13 LYS 29 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1rikA13 LYS 29 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1rikA13 LYS 29 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 1rikA13 LYS 29 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92