============================================================================= 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 -9.144 10.249 8.504 -99.200 -91.000 PHE 3 1.000 -2.833 12.501 -2.103 -99.200 -91.000 PHE 12 1.000 -2.842 6.321 4.896 -99.200 -91.000 HIS 17 0.900 4.600 10.121 7.374 -99.200 -91.000 HIS 21 0.900 -2.182 2.745 2.441 -99.200 -91.000 HIS 25 0.900 -3.373 -2.067 -0.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA40 TYR 1 H -0.10 0.00 -0.07 -0.55 8.29 7.57 1rikA40 TYR 1 HA 0.04 -0.18 -0.16 -0.75 4.56 3.51 1rikA40 TYR 1 HB2 -0.00 0.01 0.07 -0.04 3.06 3.10 1rikA40 TYR 1 HB3 0.00 0.06 -0.04 -0.04 2.98 2.96 1rikA40 TYR 1 HD2 -0.06 0.01 -0.10 -0.04 7.15 6.97 1rikA40 TYR 1 HE2 -0.09 0.01 0.03 -0.04 6.85 6.75 1rikA40 LYS 2 H 0.17 0.12 -0.23 -0.55 8.42 7.92 1rikA40 LYS 2 HA 0.02 0.16 0.77 -0.75 4.32 4.52 1rikA40 LYS 2 HB2 0.11 -0.01 0.24 -0.04 1.87 2.17 1rikA40 LYS 2 HB3 -0.06 0.00 -0.01 -0.04 1.79 1.68 1rikA40 LYS 2 HG2 -0.02 0.04 0.04 -0.04 1.46 1.47 1rikA40 LYS 2 HG3 0.02 -0.06 -0.02 -0.04 1.46 1.36 1rikA40 LYS 2 HD2 0.03 0.05 0.07 -0.04 1.69 1.80 1rikA40 LYS 2 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 1rikA40 LYS 2 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1rikA40 LYS 2 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1rikA40 PHE 3 H 0.33 0.37 0.24 -0.55 8.34 8.72 1rikA40 PHE 3 HA 0.08 0.20 0.68 -0.75 4.62 4.83 1rikA40 PHE 3 HB2 0.14 0.06 0.13 -0.04 3.15 3.44 1rikA40 PHE 3 HB3 0.12 -0.00 0.03 -0.04 3.06 3.16 1rikA40 PHE 3 HD2 0.05 0.03 -0.04 -0.04 7.28 7.28 1rikA40 PHE 3 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 1rikA40 PHE 3 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 1rikA40 ALA 4 H 0.40 0.20 0.14 -0.55 8.40 8.58 1rikA40 ALA 4 HA 0.25 0.36 0.80 -0.75 4.34 5.00 1rikA40 ALA 4 HB3 0.11 0.04 -0.09 -0.04 1.41 1.43 1rikA40 CYS 5 H 0.25 0.40 0.18 -0.55 8.50 8.79 1rikA40 CYS 5 HA 0.12 0.06 0.52 -0.75 4.58 4.52 1rikA40 CYS 5 HB2 0.50 -0.04 0.10 -0.04 2.97 3.50 1rikA40 CYS 5 HB3 0.23 0.16 0.15 -0.04 2.97 3.48 1rikA40 PRO 6 HA 0.02 0.13 0.41 -0.51 4.44 4.50 1rikA40 PRO 6 HB2 -0.03 0.04 0.02 -0.04 2.28 2.27 1rikA40 PRO 6 HB3 0.00 0.03 0.12 -0.04 2.02 2.14 1rikA40 PRO 6 HG2 -0.09 0.01 0.07 -0.04 2.03 1.98 1rikA40 PRO 6 HG3 -0.04 0.04 0.09 -0.04 2.03 2.08 1rikA40 PRO 6 HD2 -0.04 -0.01 0.26 -0.04 3.68 3.85 1rikA40 PRO 6 HD3 0.01 0.20 0.26 -0.04 3.65 4.08 1rikA40 GLU 7 H -0.08 -0.06 -0.21 -0.55 8.60 7.70 1rikA40 GLU 7 HA -0.05 0.21 0.81 -0.75 4.29 4.51 1rikA40 GLU 7 HB2 -0.35 -0.04 0.05 -0.04 2.09 1.70 1rikA40 GLU 7 HB3 -0.51 -0.05 0.03 -0.04 1.99 1.41 1rikA40 GLU 7 HG2 -0.07 0.04 0.04 -0.04 2.34 2.31 1rikA40 GLU 7 HG3 -0.16 0.01 -0.01 -0.04 2.34 2.14 1rikA40 CYS 8 H 0.07 -0.10 0.02 -0.55 8.50 7.94 1rikA40 CYS 8 HA 0.10 0.28 0.83 -0.75 4.58 5.04 1rikA40 CYS 8 HB2 0.14 0.07 0.10 -0.04 2.97 3.24 1rikA40 CYS 8 HB3 0.39 0.01 -0.02 -0.04 2.97 3.31 1rikA40 PRO 9 HA 0.04 0.22 0.52 -0.51 4.44 4.71 1rikA40 PRO 9 HB2 -0.02 0.01 0.20 -0.04 2.28 2.43 1rikA40 PRO 9 HB3 0.01 0.06 0.06 -0.04 2.02 2.12 1rikA40 PRO 9 HG2 -0.00 0.01 0.01 -0.04 2.03 2.00 1rikA40 PRO 9 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1rikA40 PRO 9 HD2 0.05 0.06 0.09 -0.04 3.68 3.84 1rikA40 PRO 9 HD3 0.06 0.17 0.19 -0.04 3.65 4.03 1rikA40 LYS 10 H 0.14 0.11 -0.55 -0.55 8.42 7.57 1rikA40 LYS 10 HA -0.07 0.16 0.66 -0.75 4.32 4.33 1rikA40 LYS 10 HB2 0.28 -0.06 -0.02 -0.04 1.87 2.02 1rikA40 LYS 10 HB3 0.05 0.02 -0.00 -0.04 1.79 1.82 1rikA40 LYS 10 HG2 0.00 -0.05 -0.13 -0.04 1.46 1.25 1rikA40 LYS 10 HG3 -0.25 -0.00 -0.06 -0.04 1.46 1.11 1rikA40 LYS 10 HD2 -0.15 -0.01 -0.02 -0.04 1.69 1.48 1rikA40 LYS 10 HD3 -0.12 0.05 -0.03 -0.04 1.68 1.54 1rikA40 LYS 10 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.88 1rikA40 LYS 10 HE3 -0.04 -0.00 -0.06 -0.04 2.99 2.85 1rikA40 ARG 11 H -0.26 0.21 0.18 -0.55 8.46 8.03 1rikA40 ARG 11 HA 0.32 0.30 0.78 -0.75 4.34 4.99 1rikA40 ARG 11 HB2 -0.08 -0.07 0.05 -0.04 1.90 1.76 1rikA40 ARG 11 HB3 0.22 -0.03 -0.05 -0.04 1.80 1.90 1rikA40 ARG 11 HG2 0.06 0.15 -0.11 -0.04 1.67 1.73 1rikA40 ARG 11 HG3 -0.03 -0.06 -0.74 -0.04 1.67 0.81 1rikA40 ARG 11 HD2 -0.34 -0.02 -0.06 -0.04 3.22 2.76 1rikA40 ARG 11 HD3 -0.18 -0.03 -0.06 -0.04 3.22 2.90 1rikA40 PHE 12 H 0.52 0.34 0.11 -0.55 8.34 8.76 1rikA40 PHE 12 HA 0.16 0.20 0.87 -0.75 4.62 5.09 1rikA40 PHE 12 HB2 0.16 0.10 0.03 -0.04 3.15 3.40 1rikA40 PHE 12 HB3 0.13 -0.13 0.07 -0.04 3.06 3.09 1rikA40 PHE 12 HD2 0.16 -0.05 -0.30 -0.04 7.28 7.06 1rikA40 PHE 12 HE2 0.03 -0.00 -0.18 -0.04 7.38 7.18 1rikA40 PHE 12 HZ -0.52 0.02 -0.06 -0.04 7.32 6.73 1rikA40 MET 13 H 0.15 0.21 0.20 -0.55 8.47 8.47 1rikA40 MET 13 HA 0.11 0.06 0.63 -0.75 4.52 4.57 1rikA40 MET 13 HB2 0.02 0.05 0.09 -0.04 2.15 2.26 1rikA40 MET 13 HB3 -0.02 0.09 0.11 -0.04 2.03 2.16 1rikA40 MET 13 HG2 -0.01 0.04 0.12 -0.04 2.63 2.74 1rikA40 MET 13 HG3 0.06 -0.11 0.08 -0.04 2.56 2.54 1rikA40 MET 13 HE3 -0.02 0.01 0.02 -0.04 2.10 2.07 1rikA40 ARG 14 H 0.19 -0.02 -0.07 -0.55 8.46 8.01 1rikA40 ARG 14 HA 0.04 0.27 0.82 -0.75 4.34 4.71 1rikA40 ARG 14 HB2 0.02 -0.03 0.07 -0.04 1.90 1.92 1rikA40 ARG 14 HB3 -0.16 -0.20 0.11 -0.04 1.80 1.51 1rikA40 ARG 14 HG2 -0.48 0.05 0.03 -0.04 1.67 1.23 1rikA40 ARG 14 HG3 -0.11 0.12 -0.02 -0.04 1.67 1.63 1rikA40 ARG 14 HD2 -0.02 0.08 -0.08 -0.04 3.22 3.16 1rikA40 ARG 14 HD3 0.07 -0.13 0.04 -0.04 3.22 3.16 1rikA40 SER 15 H -0.01 0.15 0.19 -0.55 8.46 8.24 1rikA40 SER 15 HA -0.26 0.24 0.74 -0.75 4.49 4.46 1rikA40 SER 15 HB2 -0.12 0.11 0.06 -0.04 3.95 3.95 1rikA40 SER 15 HB3 0.00 0.00 0.15 -0.04 3.93 4.05 1rikA40 ASP 16 H -0.05 0.06 0.14 -0.55 8.40 7.99 1rikA40 ASP 16 HA -0.06 0.21 0.53 -0.75 4.63 4.56 1rikA40 ASP 16 HB2 0.03 0.10 0.05 -0.04 2.71 2.84 1rikA40 ASP 16 HB3 -0.01 0.05 0.11 -0.04 2.70 2.80 1rikA40 HIS 17 H 0.07 -0.00 -0.13 -0.55 8.41 7.80 1rikA40 HIS 17 HA -0.02 0.17 0.40 -0.75 4.63 4.43 1rikA40 HIS 17 HB2 0.06 -0.12 0.03 -0.04 3.26 3.19 1rikA40 HIS 17 HB3 0.09 0.10 -0.05 -0.04 3.20 3.30 1rikA40 HIS 17 HD2 0.00 -0.06 -0.11 -0.04 6.97 6.76 1rikA40 HIS 17 HE1 0.03 0.05 0.00 -0.04 7.75 7.79 1rikA40 LEU 18 H -0.04 0.06 -0.53 -0.55 8.37 7.32 1rikA40 LEU 18 HA -1.23 0.06 0.29 -0.75 4.35 2.71 1rikA40 LEU 18 HB2 -0.09 0.14 0.05 -0.04 1.64 1.70 1rikA40 LEU 18 HB3 -0.28 0.11 0.01 -0.04 1.64 1.45 1rikA40 LEU 18 HG -0.98 -0.05 -0.13 -0.04 1.64 0.44 1rikA40 LEU 18 HD13 0.37 -0.01 -0.13 -0.04 0.93 1.12 1rikA40 LEU 18 HD23 -0.21 0.01 -0.29 -0.04 0.89 0.36 1rikA40 THR 19 H -0.21 0.31 -0.38 -0.55 8.28 7.46 1rikA40 THR 19 HA -0.28 0.03 0.36 -0.75 4.39 3.75 1rikA40 THR 19 HB -0.12 0.10 0.09 -0.04 4.32 4.35 1rikA40 THR 19 HG23 -0.12 -0.00 -0.03 -0.04 1.22 1.02 1rikA40 LEU 20 H -0.11 0.26 -0.49 -0.55 8.37 7.48 1rikA40 LEU 20 HA -0.07 0.03 0.36 -0.75 4.35 3.92 1rikA40 LEU 20 HB2 -0.04 0.03 0.15 -0.04 1.64 1.73 1rikA40 LEU 20 HB3 -0.04 0.15 0.12 -0.04 1.64 1.83 1rikA40 LEU 20 HG -0.04 -0.01 0.08 -0.04 1.64 1.63 1rikA40 LEU 20 HD13 -0.06 -0.01 -0.00 -0.04 0.93 0.81 1rikA40 LEU 20 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1rikA40 HIS 21 H -0.12 0.35 -0.35 -0.55 8.41 7.75 1rikA40 HIS 21 HA -0.01 0.04 0.42 -0.75 4.63 4.32 1rikA40 HIS 21 HB2 0.14 -0.04 0.06 -0.04 3.26 3.38 1rikA40 HIS 21 HB3 -0.44 0.09 0.17 -0.04 3.20 2.99 1rikA40 HIS 21 HD2 0.01 -0.07 -0.64 -0.04 6.97 6.23 1rikA40 HIS 21 HE1 0.19 -0.05 -0.06 -0.04 7.75 7.78 1rikA40 ILE 22 H -0.69 0.38 -0.11 -0.55 8.25 7.28 1rikA40 ILE 22 HA -0.09 -0.03 0.33 -0.75 4.18 3.64 1rikA40 ILE 22 HB -0.23 0.16 0.06 -0.04 1.89 1.84 1rikA40 ILE 22 HG12 -0.50 -0.09 0.04 -0.04 1.49 0.90 1rikA40 ILE 22 HG13 -1.35 0.09 0.10 -0.04 1.21 0.01 1rikA40 ILE 22 HG23 -0.04 -0.03 0.09 -0.04 0.93 0.92 1rikA40 ILE 22 HD13 -0.28 -0.01 -0.09 -0.04 0.88 0.46 1rikA40 LEU 23 H -0.08 0.33 -0.97 -0.55 8.37 7.11 1rikA40 LEU 23 HA -0.02 0.00 0.35 -0.75 4.35 3.93 1rikA40 LEU 23 HB2 -0.02 0.22 0.14 -0.04 1.64 1.94 1rikA40 LEU 23 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.55 1rikA40 LEU 23 HG -0.05 0.07 0.07 -0.04 1.64 1.68 1rikA40 LEU 23 HD13 -0.03 0.00 0.07 -0.04 0.93 0.93 1rikA40 LEU 23 HD23 -0.03 -0.03 0.01 -0.04 0.89 0.81 1rikA40 LEU 24 H -0.00 0.57 -0.16 -0.55 8.37 8.23 1rikA40 LEU 24 HA -0.02 0.04 0.38 -0.75 4.35 4.00 1rikA40 LEU 24 HB2 -0.08 0.00 -0.03 -0.04 1.64 1.50 1rikA40 LEU 24 HB3 -0.02 -0.01 0.11 -0.04 1.64 1.68 1rikA40 LEU 24 HG -0.02 0.09 0.12 -0.04 1.64 1.79 1rikA40 LEU 24 HD13 -0.44 -0.01 -0.16 -0.04 0.93 0.28 1rikA40 LEU 24 HD23 0.09 -0.06 0.02 -0.04 0.89 0.91 1rikA40 HIS 25 H -0.04 0.24 -0.31 -0.55 8.41 7.76 1rikA40 HIS 25 HA 0.02 0.01 0.26 -0.75 4.63 4.17 1rikA40 HIS 25 HB2 -0.02 0.27 0.13 -0.04 3.26 3.60 1rikA40 HIS 25 HB3 0.00 -0.02 -0.01 -0.04 3.20 3.13 1rikA40 HIS 25 HD2 -0.04 -0.04 0.10 -0.04 6.97 6.94 1rikA40 HIS 25 HE1 0.08 0.03 -0.09 -0.04 7.75 7.72 1rikA40 GLU 26 H 0.06 0.31 -0.45 -0.55 8.60 7.97 1rikA40 GLU 26 HA 0.03 -0.02 0.37 -0.75 4.29 3.92 1rikA40 GLU 26 HB2 0.01 -0.03 0.14 -0.04 2.09 2.17 1rikA40 GLU 26 HB3 0.01 0.09 0.10 -0.04 1.99 2.15 1rikA40 GLU 26 HG2 0.01 -0.00 0.00 -0.04 2.34 2.31 1rikA40 GLU 26 HG3 0.00 -0.05 0.04 -0.04 2.34 2.29 1rikA40 ASN 27 H 0.01 0.31 -0.30 -0.55 8.53 8.01 1rikA40 ASN 27 HA 0.01 0.13 0.81 -0.75 4.76 4.96 1rikA40 ASN 27 HB2 -0.00 0.03 0.19 -0.04 2.88 3.06 1rikA40 ASN 27 HB3 0.00 -0.05 0.12 -0.04 2.79 2.82 1rikA40 ASN 27 HD21 0.00 0.00 -0.01 -0.04 7.03 6.99 1rikA40 ASN 27 HD22 0.00 -0.04 -0.03 -0.04 7.74 7.63 1rikA40 LYS 28 H 0.03 0.33 -0.17 -0.55 8.42 8.05 1rikA40 LYS 28 HA 0.02 0.09 0.83 -0.75 4.32 4.51 1rikA40 LYS 28 HB2 0.07 0.30 0.07 -0.04 1.87 2.27 1rikA40 LYS 28 HB3 0.05 -0.04 0.01 -0.04 1.79 1.76 1rikA40 LYS 28 HG2 0.08 -0.03 -0.02 -0.04 1.46 1.45 1rikA40 LYS 28 HG3 0.04 -0.05 0.05 -0.04 1.46 1.45 1rikA40 LYS 28 HD2 -0.00 0.04 -0.09 -0.04 1.69 1.59 1rikA40 LYS 28 HD3 0.13 0.00 -0.02 -0.04 1.68 1.74 1rikA40 LYS 28 HE2 0.23 -0.01 -0.04 -0.04 2.99 3.12 1rikA40 LYS 28 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 1rikA40 LYS 29 H 0.01 0.13 0.06 -0.55 8.42 8.06 1rikA40 LYS 29 HA 0.01 0.18 0.42 -0.75 4.32 4.18 1rikA40 LYS 29 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 1rikA40 LYS 29 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 1rikA40 LYS 29 HG2 0.01 -0.03 0.09 -0.04 1.46 1.50 1rikA40 LYS 29 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 1rikA40 LYS 29 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 1rikA40 LYS 29 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 1rikA40 LYS 29 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1rikA40 LYS 29 HE3 0.00 0.01 0.02 -0.04 2.99 2.98