============================================================================= 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 -7.951 10.786 8.349 -99.200 -91.000 PHE 3 1.000 -2.397 12.478 -1.915 -99.200 -91.000 PHE 12 1.000 -2.876 6.354 5.088 -99.200 -91.000 HIS 17 0.900 4.906 9.692 7.585 -99.200 -91.000 HIS 21 0.900 -2.246 2.902 2.620 -99.200 -91.000 HIS 25 0.900 -3.321 -2.334 -0.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rikA4 TYR 1 H -0.00 0.00 -0.08 -0.55 8.29 7.65 1rikA4 TYR 1 HA 0.09 -0.15 -0.21 -0.75 4.56 3.54 1rikA4 TYR 1 HB2 0.02 0.01 0.04 -0.04 3.06 3.08 1rikA4 TYR 1 HB3 0.03 0.05 -0.03 -0.04 2.98 2.99 1rikA4 TYR 1 HD2 -0.01 -0.09 -0.25 -0.04 7.15 6.76 1rikA4 TYR 1 HE2 -0.09 -0.03 0.04 -0.04 6.85 6.73 1rikA4 LYS 2 H 0.25 0.19 0.09 -0.55 8.42 8.40 1rikA4 LYS 2 HA 0.10 0.17 0.76 -0.75 4.32 4.60 1rikA4 LYS 2 HB2 0.25 0.00 0.15 -0.04 1.87 2.23 1rikA4 LYS 2 HB3 0.09 0.00 0.01 -0.04 1.79 1.85 1rikA4 LYS 2 HG2 0.08 -0.01 -0.11 -0.04 1.46 1.38 1rikA4 LYS 2 HG3 0.10 -0.01 0.03 -0.04 1.46 1.54 1rikA4 LYS 2 HD2 0.04 0.00 0.02 -0.04 1.69 1.71 1rikA4 LYS 2 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 1rikA4 LYS 2 HE2 0.03 0.00 0.00 -0.04 2.99 2.98 1rikA4 LYS 2 HE3 0.04 -0.01 0.00 -0.04 2.99 2.98 1rikA4 PHE 3 H 0.44 0.19 0.17 -0.55 8.34 8.58 1rikA4 PHE 3 HA 0.08 0.18 0.67 -0.75 4.62 4.80 1rikA4 PHE 3 HB2 0.15 0.06 0.09 -0.04 3.15 3.41 1rikA4 PHE 3 HB3 0.11 0.01 0.02 -0.04 3.06 3.16 1rikA4 PHE 3 HD2 0.05 0.00 -0.04 -0.04 7.28 7.26 1rikA4 PHE 3 HE2 0.02 0.01 -0.02 -0.04 7.38 7.34 1rikA4 PHE 3 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 1rikA4 ALA 4 H 0.23 0.21 0.17 -0.55 8.40 8.46 1rikA4 ALA 4 HA 0.23 0.33 0.72 -0.75 4.34 4.87 1rikA4 ALA 4 HB3 0.07 0.04 -0.08 -0.04 1.41 1.40 1rikA4 CYS 5 H 0.21 0.33 0.18 -0.55 8.50 8.68 1rikA4 CYS 5 HA 0.13 0.10 0.64 -0.75 4.58 4.69 1rikA4 CYS 5 HB2 0.50 -0.04 0.08 -0.04 2.97 3.48 1rikA4 CYS 5 HB3 0.18 0.16 0.17 -0.04 2.97 3.44 1rikA4 PRO 6 HA 0.01 0.13 0.42 -0.51 4.44 4.49 1rikA4 PRO 6 HB2 -0.02 0.04 0.02 -0.04 2.28 2.29 1rikA4 PRO 6 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 1rikA4 PRO 6 HG2 -0.03 0.02 0.06 -0.04 2.03 2.03 1rikA4 PRO 6 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1rikA4 PRO 6 HD2 0.00 -0.00 0.27 -0.04 3.68 3.91 1rikA4 PRO 6 HD3 0.04 0.21 0.27 -0.04 3.65 4.14 1rikA4 GLU 7 H -0.08 -0.06 -0.20 -0.55 8.60 7.71 1rikA4 GLU 7 HA -0.09 0.21 0.81 -0.75 4.29 4.47 1rikA4 GLU 7 HB2 -0.48 -0.10 0.11 -0.04 2.09 1.58 1rikA4 GLU 7 HB3 -0.40 0.03 -0.05 -0.04 1.99 1.53 1rikA4 GLU 7 HG2 -0.16 0.03 -0.01 -0.04 2.34 2.15 1rikA4 GLU 7 HG3 -0.10 0.06 -0.00 -0.04 2.34 2.26 1rikA4 CYS 8 H -0.08 -0.10 0.01 -0.55 8.50 7.79 1rikA4 CYS 8 HA 0.01 0.29 0.86 -0.75 4.58 4.98 1rikA4 CYS 8 HB2 0.09 0.07 0.09 -0.04 2.97 3.18 1rikA4 CYS 8 HB3 0.12 0.02 -0.04 -0.04 2.97 3.03 1rikA4 PRO 9 HA 0.02 0.22 0.54 -0.51 4.44 4.71 1rikA4 PRO 9 HB2 -0.02 0.01 0.21 -0.04 2.28 2.44 1rikA4 PRO 9 HB3 -0.00 0.06 0.07 -0.04 2.02 2.10 1rikA4 PRO 9 HG2 -0.02 0.01 0.01 -0.04 2.03 1.99 1rikA4 PRO 9 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 1rikA4 PRO 9 HD2 0.03 0.06 0.09 -0.04 3.68 3.81 1rikA4 PRO 9 HD3 0.02 0.17 0.19 -0.04 3.65 3.99 1rikA4 LYS 10 H 0.10 0.11 -0.52 -0.55 8.42 7.55 1rikA4 LYS 10 HA -0.13 0.16 0.63 -0.75 4.32 4.23 1rikA4 LYS 10 HB2 0.21 -0.06 -0.03 -0.04 1.87 1.95 1rikA4 LYS 10 HB3 -0.02 0.01 0.01 -0.04 1.79 1.74 1rikA4 LYS 10 HG2 0.01 -0.06 -0.12 -0.04 1.46 1.24 1rikA4 LYS 10 HG3 -0.22 0.00 -0.06 -0.04 1.46 1.14 1rikA4 LYS 10 HD2 -0.16 -0.00 -0.02 -0.04 1.69 1.46 1rikA4 LYS 10 HD3 -0.17 0.05 -0.02 -0.04 1.68 1.50 1rikA4 LYS 10 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.85 1rikA4 LYS 10 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.88 1rikA4 ARG 11 H -0.44 0.20 0.15 -0.55 8.46 7.81 1rikA4 ARG 11 HA 0.25 0.28 0.72 -0.75 4.34 4.84 1rikA4 ARG 11 HB2 0.02 -0.05 -0.05 -0.04 1.90 1.77 1rikA4 ARG 11 HB3 -0.05 0.15 -0.11 -0.04 1.80 1.74 1rikA4 ARG 11 HG2 -0.50 -0.04 0.05 -0.04 1.67 1.14 1rikA4 ARG 11 HG3 -1.51 -0.07 0.03 -0.04 1.67 0.08 1rikA4 ARG 11 HD2 -0.56 -0.05 -0.01 -0.04 3.22 2.56 1rikA4 ARG 11 HD3 -0.15 0.07 -0.04 -0.04 3.22 3.06 1rikA4 PHE 12 H 0.54 0.32 0.08 -0.55 8.34 8.73 1rikA4 PHE 12 HA 0.34 0.21 0.89 -0.75 4.62 5.29 1rikA4 PHE 12 HB2 0.13 0.12 0.01 -0.04 3.15 3.37 1rikA4 PHE 12 HB3 0.14 -0.14 0.09 -0.04 3.06 3.11 1rikA4 PHE 12 HD2 0.14 -0.04 -0.27 -0.04 7.28 7.06 1rikA4 PHE 12 HE2 -0.05 -0.00 -0.17 -0.04 7.38 7.12 1rikA4 PHE 12 HZ -0.63 0.02 -0.06 -0.04 7.32 6.61 1rikA4 MET 13 H 0.24 0.17 0.19 -0.55 8.47 8.53 1rikA4 MET 13 HA 0.14 0.07 0.64 -0.75 4.52 4.62 1rikA4 MET 13 HB2 0.04 -0.03 0.12 -0.04 2.15 2.24 1rikA4 MET 13 HB3 0.02 0.04 0.09 -0.04 2.03 2.14 1rikA4 MET 13 HG2 -0.10 0.12 0.03 -0.04 2.63 2.63 1rikA4 MET 13 HG3 -0.14 -0.02 0.07 -0.04 2.56 2.43 1rikA4 MET 13 HE3 -0.13 0.01 0.00 -0.04 2.10 1.94 1rikA4 ARG 14 H 0.16 -0.01 -0.03 -0.55 8.46 8.04 1rikA4 ARG 14 HA -0.05 0.26 0.81 -0.75 4.34 4.61 1rikA4 ARG 14 HB2 0.03 -0.04 0.05 -0.04 1.90 1.90 1rikA4 ARG 14 HB3 -0.14 -0.17 0.11 -0.04 1.80 1.56 1rikA4 ARG 14 HG2 -0.28 0.05 0.03 -0.04 1.67 1.43 1rikA4 ARG 14 HG3 -0.08 0.12 -0.05 -0.04 1.67 1.63 1rikA4 ARG 14 HD2 -0.01 0.12 -0.01 -0.04 3.22 3.27 1rikA4 ARG 14 HD3 0.05 -0.15 -0.05 -0.04 3.22 3.03 1rikA4 SER 15 H -0.17 0.15 0.18 -0.55 8.46 8.07 1rikA4 SER 15 HA -0.71 0.24 0.73 -0.75 4.49 3.99 1rikA4 SER 15 HB2 -0.82 0.11 0.05 -0.04 3.95 3.24 1rikA4 SER 15 HB3 -0.25 -0.00 0.16 -0.04 3.93 3.79 1rikA4 ASP 16 H -0.14 0.06 0.13 -0.55 8.40 7.91 1rikA4 ASP 16 HA -0.08 0.19 0.47 -0.75 4.63 4.46 1rikA4 ASP 16 HB2 -0.07 0.00 0.16 -0.04 2.71 2.76 1rikA4 ASP 16 HB3 0.01 0.02 0.04 -0.04 2.70 2.72 1rikA4 HIS 17 H 0.01 0.03 -0.09 -0.55 8.41 7.82 1rikA4 HIS 17 HA -0.04 0.15 0.36 -0.75 4.63 4.34 1rikA4 HIS 17 HB2 0.01 -0.13 0.04 -0.04 3.26 3.15 1rikA4 HIS 17 HB3 0.06 0.09 -0.07 -0.04 3.20 3.24 1rikA4 HIS 17 HD2 -0.02 -0.03 -0.07 -0.04 6.97 6.80 1rikA4 HIS 17 HE1 0.02 0.05 0.00 -0.04 7.75 7.78 1rikA4 LEU 18 H -0.08 0.04 -0.62 -0.55 8.37 7.16 1rikA4 LEU 18 HA -1.12 0.05 0.29 -0.75 4.35 2.81 1rikA4 LEU 18 HB2 -0.14 0.13 0.04 -0.04 1.64 1.63 1rikA4 LEU 18 HB3 -0.28 0.12 0.03 -0.04 1.64 1.47 1rikA4 LEU 18 HG -1.07 -0.05 -0.14 -0.04 1.64 0.34 1rikA4 LEU 18 HD13 0.39 -0.02 -0.15 -0.04 0.93 1.11 1rikA4 LEU 18 HD23 -0.11 0.01 -0.31 -0.04 0.89 0.44 1rikA4 THR 19 H -0.20 0.38 -0.33 -0.55 8.28 7.58 1rikA4 THR 19 HA -0.24 0.01 0.37 -0.75 4.39 3.78 1rikA4 THR 19 HB -0.11 0.12 0.14 -0.04 4.32 4.43 1rikA4 THR 19 HG23 -0.08 -0.01 -0.03 -0.04 1.22 1.05 1rikA4 LEU 20 H -0.12 0.32 -0.44 -0.55 8.37 7.59 1rikA4 LEU 20 HA -0.07 0.03 0.36 -0.75 4.35 3.91 1rikA4 LEU 20 HB2 -0.05 -0.02 0.12 -0.04 1.64 1.65 1rikA4 LEU 20 HB3 -0.07 0.18 0.13 -0.04 1.64 1.84 1rikA4 LEU 20 HG -0.05 -0.00 0.07 -0.04 1.64 1.62 1rikA4 LEU 20 HD13 -0.05 -0.02 -0.00 -0.04 0.93 0.82 1rikA4 LEU 20 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 1rikA4 HIS 21 H -0.13 0.35 -0.35 -0.55 8.41 7.74 1rikA4 HIS 21 HA -0.05 0.05 0.43 -0.75 4.63 4.31 1rikA4 HIS 21 HB2 0.11 -0.04 0.06 -0.04 3.26 3.35 1rikA4 HIS 21 HB3 -0.40 0.08 0.17 -0.04 3.20 3.01 1rikA4 HIS 21 HD2 0.01 -0.06 -0.57 -0.04 6.97 6.31 1rikA4 HIS 21 HE1 0.17 -0.04 -0.10 -0.04 7.75 7.74 1rikA4 ILE 22 H -0.75 0.38 -0.08 -0.55 8.25 7.25 1rikA4 ILE 22 HA -0.21 -0.03 0.36 -0.75 4.18 3.55 1rikA4 ILE 22 HB -0.21 0.15 0.08 -0.04 1.89 1.87 1rikA4 ILE 22 HG12 -0.43 -0.09 0.04 -0.04 1.49 0.96 1rikA4 ILE 22 HG13 -1.41 0.09 0.09 -0.04 1.21 -0.05 1rikA4 ILE 22 HG23 0.05 -0.04 0.10 -0.04 0.93 1.00 1rikA4 ILE 22 HD13 -0.20 -0.00 -0.10 -0.04 0.88 0.54 1rikA4 LEU 23 H -0.13 0.33 -0.87 -0.55 8.37 7.16 1rikA4 LEU 23 HA -0.05 -0.03 0.36 -0.75 4.35 3.88 1rikA4 LEU 23 HB2 -0.06 0.42 0.16 -0.04 1.64 2.12 1rikA4 LEU 23 HB3 -0.04 0.01 -0.00 -0.04 1.64 1.57 1rikA4 LEU 23 HG -0.04 -0.03 0.05 -0.04 1.64 1.58 1rikA4 LEU 23 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.90 1rikA4 LEU 23 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 1rikA4 LEU 24 H -0.12 0.56 -0.29 -0.55 8.37 7.97 1rikA4 LEU 24 HA -0.09 0.07 0.31 -0.75 4.35 3.88 1rikA4 LEU 24 HB2 -0.50 -0.08 0.04 -0.04 1.64 1.05 1rikA4 LEU 24 HB3 -0.16 -0.03 -0.00 -0.04 1.64 1.40 1rikA4 LEU 24 HG -0.05 0.11 0.19 -0.04 1.64 1.85 1rikA4 LEU 24 HD13 0.03 -0.07 0.02 -0.04 0.93 0.87 1rikA4 LEU 24 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.82 1rikA4 HIS 25 H -0.41 0.21 -0.20 -0.55 8.41 7.46 1rikA4 HIS 25 HA 0.02 0.06 0.40 -0.75 4.63 4.36 1rikA4 HIS 25 HB2 -0.00 0.05 0.04 -0.04 3.26 3.31 1rikA4 HIS 25 HB3 0.01 -0.01 0.04 -0.04 3.20 3.20 1rikA4 HIS 25 HD2 -0.02 0.01 0.14 -0.04 6.97 7.06 1rikA4 HIS 25 HE1 0.09 0.01 -0.06 -0.04 7.75 7.74 1rikA4 GLU 26 H 0.03 0.26 -0.21 -0.55 8.60 8.14 1rikA4 GLU 26 HA 0.03 -0.03 0.38 -0.75 4.29 3.92 1rikA4 GLU 26 HB2 -0.01 0.12 0.21 -0.04 2.09 2.37 1rikA4 GLU 26 HB3 -0.00 -0.06 0.02 -0.04 1.99 1.91 1rikA4 GLU 26 HG2 -0.00 0.19 -0.08 -0.04 2.34 2.42 1rikA4 GLU 26 HG3 -0.02 -0.05 -0.04 -0.04 2.34 2.18 1rikA4 ASN 27 H -0.01 0.68 -0.04 -0.55 8.53 8.61 1rikA4 ASN 27 HA 0.00 0.07 0.56 -0.75 4.76 4.64 1rikA4 ASN 27 HB2 -0.01 -0.07 -0.12 -0.04 2.88 2.65 1rikA4 ASN 27 HB3 -0.01 -0.06 -0.07 -0.04 2.79 2.61 1rikA4 ASN 27 HD21 0.00 -0.06 0.01 -0.04 7.03 6.94 1rikA4 ASN 27 HD22 0.00 -0.03 0.03 -0.04 7.74 7.70 1rikA4 LYS 28 H -0.00 0.19 0.02 -0.55 8.42 8.08 1rikA4 LYS 28 HA -0.01 0.02 0.59 -0.75 4.32 4.16 1rikA4 LYS 28 HB2 -0.03 0.23 -0.14 -0.04 1.87 1.89 1rikA4 LYS 28 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.81 1rikA4 LYS 28 HG2 -0.01 -0.06 -0.06 -0.04 1.46 1.29 1rikA4 LYS 28 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.40 1rikA4 LYS 28 HD2 -0.03 0.05 0.06 -0.04 1.69 1.74 1rikA4 LYS 28 HD3 -0.04 -0.05 0.04 -0.04 1.68 1.59 1rikA4 LYS 28 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.89 1rikA4 LYS 28 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1rikA4 LYS 29 H -0.01 0.17 0.02 -0.55 8.42 8.05 1rikA4 LYS 29 HA 0.00 0.25 0.65 -0.75 4.32 4.47 1rikA4 LYS 29 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.89 1rikA4 LYS 29 HB3 -0.00 0.02 0.07 -0.04 1.79 1.83 1rikA4 LYS 29 HG2 0.00 0.07 -0.04 -0.04 1.46 1.44 1rikA4 LYS 29 HG3 -0.00 -0.00 -0.05 -0.04 1.46 1.36 1rikA4 LYS 29 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.65 1rikA4 LYS 29 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1rikA4 LYS 29 HE2 0.00 -0.01 0.02 -0.04 2.99 2.95 1rikA4 LYS 29 HE3 0.00 0.01 0.04 -0.04 2.99 3.01