============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 3 1.000 8.248 -3.527 -2.538 -99.200 -91.000 PHE 12 1.000 3.839 -0.062 3.738 -99.200 -91.000 HIS 17 0.900 0.502 -7.761 6.016 -99.200 -91.000 HIS 21 0.900 -1.214 1.198 4.095 -99.200 -91.000 HIS 25 0.900 -3.980 4.998 2.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sp1A1 LYS 1 HA -0.03 -0.09 0.18 -0.75 4.32 3.63 1sp1A1 LYS 1 HB2 -0.04 0.00 0.01 -0.04 1.87 1.81 1sp1A1 LYS 1 HB3 -0.06 -0.04 -0.08 -0.04 1.79 1.57 1sp1A1 LYS 1 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.38 1sp1A1 LYS 1 HG3 -0.02 0.00 0.06 -0.04 1.46 1.45 1sp1A1 LYS 1 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 1sp1A1 LYS 1 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 1sp1A1 LYS 1 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 1sp1A1 LYS 1 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1sp1A1 LYS 2 H -0.08 -0.01 0.07 -0.55 8.42 7.84 1sp1A1 LYS 2 HA -0.21 -0.07 0.32 -0.75 4.32 3.61 1sp1A1 LYS 2 HB2 -0.31 0.33 -0.03 -0.04 1.87 1.82 1sp1A1 LYS 2 HB3 -0.76 -0.17 0.20 -0.04 1.79 1.02 1sp1A1 LYS 2 HG2 -0.18 -0.05 0.02 -0.04 1.46 1.21 1sp1A1 LYS 2 HG3 -0.14 -0.01 -0.33 -0.04 1.46 0.93 1sp1A1 LYS 2 HD2 -0.13 0.00 -0.04 -0.04 1.69 1.48 1sp1A1 LYS 2 HD3 -0.27 0.06 0.01 -0.04 1.68 1.43 1sp1A1 LYS 2 HE2 -0.23 -0.04 0.03 -0.04 2.99 2.71 1sp1A1 LYS 2 HE3 -0.11 -0.01 0.00 -0.04 2.99 2.83 1sp1A1 PHE 3 H -1.27 0.01 0.16 -0.55 8.34 6.69 1sp1A1 PHE 3 HA 0.03 0.18 0.73 -0.75 4.62 4.80 1sp1A1 PHE 3 HB2 0.02 -0.02 -0.02 -0.04 3.15 3.08 1sp1A1 PHE 3 HB3 0.02 -0.01 0.01 -0.04 3.06 3.04 1sp1A1 PHE 3 HD2 0.06 0.03 -0.13 -0.04 7.28 7.20 1sp1A1 PHE 3 HE2 0.06 -0.06 -0.18 -0.04 7.38 7.16 1sp1A1 PHE 3 HZ 0.04 0.03 -0.21 -0.04 7.32 7.14 1sp1A1 ALA 4 H 0.18 0.17 0.07 -0.55 8.40 8.28 1sp1A1 ALA 4 HA 0.25 -0.13 0.31 -0.75 4.34 4.02 1sp1A1 ALA 4 HB3 0.24 0.04 -0.19 -0.04 1.41 1.46 1sp1A1 CYS 5 H -0.03 0.06 0.06 -0.55 8.50 8.03 1sp1A1 CYS 5 HA 0.07 0.02 0.41 -0.75 4.58 4.33 1sp1A1 CYS 5 HB2 0.22 -0.00 0.17 -0.04 2.97 3.31 1sp1A1 CYS 5 HB3 0.26 0.16 0.24 -0.04 2.97 3.59 1sp1A1 PRO 6 HA 0.04 0.14 0.35 -0.51 4.44 4.46 1sp1A1 PRO 6 HB2 0.00 0.00 -0.01 -0.04 2.28 2.23 1sp1A1 PRO 6 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 1sp1A1 PRO 6 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 1sp1A1 PRO 6 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 1sp1A1 PRO 6 HD2 0.03 -0.02 0.22 -0.04 3.68 3.87 1sp1A1 PRO 6 HD3 0.05 0.18 0.07 -0.04 3.65 3.91 1sp1A1 GLU 7 H -0.02 -0.09 -0.61 -0.55 8.60 7.34 1sp1A1 GLU 7 HA -0.09 0.10 0.52 -0.75 4.29 4.06 1sp1A1 GLU 7 HB2 -0.59 -0.06 0.04 -0.04 2.09 1.45 1sp1A1 GLU 7 HB3 -0.37 0.03 0.03 -0.04 1.99 1.64 1sp1A1 GLU 7 HG2 -0.08 -0.02 -0.07 -0.04 2.34 2.13 1sp1A1 GLU 7 HG3 -0.10 -0.06 0.04 -0.04 2.34 2.17 1sp1A1 CYS 8 H 0.02 0.03 -0.06 -0.55 8.50 7.95 1sp1A1 CYS 8 HA 0.03 0.25 0.93 -0.75 4.58 5.04 1sp1A1 CYS 8 HB2 0.15 0.04 -0.04 -0.04 2.97 3.08 1sp1A1 CYS 8 HB3 0.15 -0.02 -0.08 -0.04 2.97 2.98 1sp1A1 PRO 9 HA 0.05 0.14 0.35 -0.51 4.44 4.46 1sp1A1 PRO 9 HB2 0.02 -0.02 0.22 -0.04 2.28 2.46 1sp1A1 PRO 9 HB3 0.02 0.04 0.10 -0.04 2.02 2.13 1sp1A1 PRO 9 HG2 0.03 -0.02 0.10 -0.04 2.03 2.10 1sp1A1 PRO 9 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1sp1A1 PRO 9 HD2 0.06 0.04 0.15 -0.04 3.68 3.89 1sp1A1 PRO 9 HD3 0.03 0.25 0.19 -0.04 3.65 4.08 1sp1A1 LYS 10 H 0.13 0.46 0.30 -0.55 8.42 8.75 1sp1A1 LYS 10 HA -0.04 0.18 0.87 -0.75 4.32 4.58 1sp1A1 LYS 10 HB2 0.28 0.08 -0.03 -0.04 1.87 2.15 1sp1A1 LYS 10 HB3 -0.19 -0.09 0.09 -0.04 1.79 1.56 1sp1A1 LYS 10 HG2 0.02 0.14 -0.17 -0.04 1.46 1.41 1sp1A1 LYS 10 HG3 0.09 -0.03 -0.11 -0.04 1.46 1.37 1sp1A1 LYS 10 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.56 1sp1A1 LYS 10 HD3 -0.41 -0.02 0.07 -0.04 1.68 1.28 1sp1A1 LYS 10 HE2 -0.26 -0.09 0.14 -0.04 2.99 2.74 1sp1A1 LYS 10 HE3 -0.09 0.12 0.09 -0.04 2.99 3.08 1sp1A1 ARG 11 H -0.51 0.18 0.17 -0.55 8.46 7.74 1sp1A1 ARG 11 HA 0.01 0.23 0.83 -0.75 4.34 4.66 1sp1A1 ARG 11 HB2 -0.19 -0.07 0.04 -0.04 1.90 1.63 1sp1A1 ARG 11 HB3 -0.09 0.03 0.03 -0.04 1.80 1.72 1sp1A1 ARG 11 HG2 -0.04 0.15 -0.08 -0.04 1.67 1.67 1sp1A1 ARG 11 HG3 -0.08 -0.09 -0.70 -0.04 1.67 0.76 1sp1A1 ARG 11 HD2 -0.06 -0.03 -0.05 -0.04 3.22 3.03 1sp1A1 ARG 11 HD3 -0.04 0.03 -0.08 -0.04 3.22 3.08 1sp1A1 PHE 12 H 0.21 0.37 0.25 -0.55 8.34 8.62 1sp1A1 PHE 12 HA 0.04 0.17 0.78 -0.75 4.62 4.86 1sp1A1 PHE 12 HB2 0.21 0.10 0.00 -0.04 3.15 3.43 1sp1A1 PHE 12 HB3 0.09 -0.17 0.11 -0.04 3.06 3.04 1sp1A1 PHE 12 HD2 0.02 -0.00 -0.14 -0.04 7.28 7.12 1sp1A1 PHE 12 HE2 -0.14 0.04 -0.06 -0.04 7.38 7.18 1sp1A1 PHE 12 HZ -0.64 0.04 -0.02 -0.04 7.32 6.66 1sp1A1 MET 13 H 0.28 0.10 0.07 -0.55 8.47 8.38 1sp1A1 MET 13 HA 0.42 0.25 0.85 -0.75 4.52 5.29 1sp1A1 MET 13 HB2 0.11 -0.03 0.10 -0.04 2.15 2.28 1sp1A1 MET 13 HB3 0.14 0.00 0.22 -0.04 2.03 2.35 1sp1A1 MET 13 HG2 0.08 0.10 -0.02 -0.04 2.63 2.75 1sp1A1 MET 13 HG3 0.07 -0.05 -0.47 -0.04 2.56 2.07 1sp1A1 MET 13 HE3 0.04 -0.00 0.02 -0.04 2.10 2.12 1sp1A1 ARG 14 H 0.23 0.30 -0.00 -0.55 8.46 8.44 1sp1A1 ARG 14 HA -0.22 0.15 0.43 -0.75 4.34 3.95 1sp1A1 ARG 14 HB2 0.05 0.14 -0.44 -0.04 1.90 1.61 1sp1A1 ARG 14 HB3 -0.02 -0.24 -0.07 -0.04 1.80 1.43 1sp1A1 ARG 14 HG2 -0.05 -0.27 0.20 -0.04 1.67 1.51 1sp1A1 ARG 14 HG3 -0.03 0.17 0.26 -0.04 1.67 2.03 1sp1A1 ARG 14 HD2 0.05 0.10 0.04 -0.04 3.22 3.36 1sp1A1 ARG 14 HD3 0.04 -0.10 0.07 -0.04 3.22 3.20 1sp1A1 SER 15 H -0.26 0.14 0.19 -0.55 8.46 7.98 1sp1A1 SER 15 HA -0.38 0.25 0.86 -0.75 4.49 4.46 1sp1A1 SER 15 HB2 -0.19 0.08 0.08 -0.04 3.95 3.88 1sp1A1 SER 15 HB3 -0.37 0.05 0.00 -0.04 3.93 3.57 1sp1A1 ASP 16 H -0.11 -0.00 0.13 -0.55 8.40 7.87 1sp1A1 ASP 16 HA -0.08 0.20 0.55 -0.75 4.63 4.55 1sp1A1 ASP 16 HB2 -0.03 -0.10 0.23 -0.04 2.71 2.77 1sp1A1 ASP 16 HB3 -0.07 0.11 0.06 -0.04 2.70 2.76 1sp1A1 HIS 17 H 0.05 0.14 0.04 -0.55 8.41 8.10 1sp1A1 HIS 17 HA -0.01 0.10 0.33 -0.75 4.63 4.30 1sp1A1 HIS 17 HB2 0.01 -0.04 0.09 -0.04 3.26 3.29 1sp1A1 HIS 17 HB3 0.06 0.06 -0.12 -0.04 3.20 3.16 1sp1A1 HIS 17 HD2 0.02 -0.00 0.02 -0.04 6.97 6.96 1sp1A1 HIS 17 HE1 0.03 0.04 -0.00 -0.04 7.75 7.78 1sp1A1 LEU 18 H -0.03 -0.09 -0.91 -0.55 8.37 6.80 1sp1A1 LEU 18 HA -0.44 0.08 0.37 -0.75 4.35 3.60 1sp1A1 LEU 18 HB2 -0.14 -0.05 0.00 -0.04 1.64 1.40 1sp1A1 LEU 18 HB3 -0.20 -0.03 -0.07 -0.04 1.64 1.30 1sp1A1 LEU 18 HG -0.16 0.05 -0.33 -0.04 1.64 1.15 1sp1A1 LEU 18 HD13 -0.78 -0.07 0.05 -0.04 0.93 0.08 1sp1A1 LEU 18 HD23 0.10 -0.02 -0.19 -0.04 0.89 0.73 1sp1A1 SER 19 H -0.10 0.35 -0.32 -0.55 8.46 7.85 1sp1A1 SER 19 HA -0.06 0.02 0.44 -0.75 4.49 4.15 1sp1A1 SER 19 HB2 -0.07 0.12 0.22 -0.04 3.95 4.17 1sp1A1 SER 19 HB3 -0.06 -0.00 0.24 -0.04 3.93 4.06 1sp1A1 LYS 20 H -0.06 0.50 -0.03 -0.55 8.42 8.28 1sp1A1 LYS 20 HA -0.05 0.02 0.31 -0.75 4.32 3.86 1sp1A1 LYS 20 HB2 -0.09 0.02 0.08 -0.04 1.87 1.84 1sp1A1 LYS 20 HB3 -0.02 0.04 -0.08 -0.04 1.79 1.69 1sp1A1 LYS 20 HG2 -0.06 0.02 0.03 -0.04 1.46 1.41 1sp1A1 LYS 20 HG3 -0.07 -0.01 0.03 -0.04 1.46 1.36 1sp1A1 LYS 20 HD2 -0.25 -0.03 -0.04 -0.04 1.69 1.33 1sp1A1 LYS 20 HD3 -0.11 0.02 -0.02 -0.04 1.68 1.53 1sp1A1 LYS 20 HE2 -0.11 -0.02 -0.04 -0.04 2.99 2.78 1sp1A1 LYS 20 HE3 -0.14 -0.02 -0.03 -0.04 2.99 2.76 1sp1A1 HIS 21 H 0.06 0.31 -0.58 -0.55 8.41 7.66 1sp1A1 HIS 21 HA -0.01 0.02 0.40 -0.75 4.63 4.28 1sp1A1 HIS 21 HB2 0.03 -0.02 0.10 -0.04 3.26 3.33 1sp1A1 HIS 21 HB3 -0.22 0.18 0.18 -0.04 3.20 3.30 1sp1A1 HIS 21 HD2 -0.09 -0.03 -0.03 -0.04 6.97 6.78 1sp1A1 HIS 21 HE1 0.10 0.02 -0.05 -0.04 7.75 7.77 1sp1A1 ILE 22 H 0.01 0.43 -0.01 -0.55 8.25 8.14 1sp1A1 ILE 22 HA -0.02 -0.01 0.43 -0.75 4.18 3.83 1sp1A1 ILE 22 HB -0.00 0.10 0.10 -0.04 1.89 2.04 1sp1A1 ILE 22 HG12 0.17 -0.12 0.13 -0.04 1.49 1.63 1sp1A1 ILE 22 HG13 0.08 0.23 0.21 -0.04 1.21 1.70 1sp1A1 ILE 22 HG23 0.04 -0.02 0.06 -0.04 0.93 0.98 1sp1A1 ILE 22 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.77 1sp1A1 LYS 23 H -0.08 0.40 -0.76 -0.55 8.42 7.43 1sp1A1 LYS 23 HA -0.03 0.03 0.39 -0.75 4.32 3.94 1sp1A1 LYS 23 HB2 -0.05 0.05 0.14 -0.04 1.87 1.97 1sp1A1 LYS 23 HB3 -0.05 -0.01 -0.03 -0.04 1.79 1.66 1sp1A1 LYS 23 HG2 -0.03 -0.00 0.02 -0.04 1.46 1.41 1sp1A1 LYS 23 HG3 -0.04 -0.07 -0.02 -0.04 1.46 1.29 1sp1A1 LYS 23 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 1sp1A1 LYS 23 HD3 -0.03 0.04 0.04 -0.04 1.68 1.69 1sp1A1 LYS 23 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1sp1A1 LYS 23 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1sp1A1 THR 24 H -0.18 0.53 -0.22 -0.55 8.28 7.86 1sp1A1 THR 24 HA -0.09 0.05 0.49 -0.75 4.39 4.09 1sp1A1 THR 24 HB -0.12 -0.06 0.12 -0.04 4.32 4.21 1sp1A1 THR 24 HG23 -0.11 -0.01 0.07 -0.04 1.22 1.13 1sp1A1 HIS 25 H -0.10 0.32 -0.58 -0.55 8.41 7.50 1sp1A1 HIS 25 HA -0.06 0.06 0.54 -0.75 4.63 4.41 1sp1A1 HIS 25 HB2 -0.10 0.22 0.20 -0.04 3.26 3.54 1sp1A1 HIS 25 HB3 -0.04 -0.02 0.02 -0.04 3.20 3.11 1sp1A1 HIS 25 HD2 -0.02 0.03 0.06 -0.04 6.97 7.00 1sp1A1 HIS 25 HE1 0.27 -0.03 -0.05 -0.04 7.75 7.91 1sp1A1 GLN 26 H 0.01 0.25 -0.44 -0.55 8.47 7.74 1sp1A1 GLN 26 HA 0.02 0.19 0.85 -0.75 4.36 4.67 1sp1A1 GLN 26 HB2 0.01 -0.04 0.03 -0.04 2.15 2.11 1sp1A1 GLN 26 HB3 0.00 -0.01 0.20 -0.04 2.02 2.16 1sp1A1 GLN 26 HG2 0.00 -0.06 0.01 -0.04 2.40 2.31 1sp1A1 GLN 26 HG3 0.01 0.08 0.05 -0.04 2.39 2.50 1sp1A1 GLN 26 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1sp1A1 GLN 26 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.56 1sp1A1 ASN 27 H -0.00 0.16 -0.26 -0.55 8.53 7.88 1sp1A1 ASN 27 HA -0.02 -0.03 0.42 -0.75 4.76 4.38 1sp1A1 ASN 27 HB2 -0.01 0.08 0.10 -0.04 2.88 3.00 1sp1A1 ASN 27 HB3 -0.01 -0.02 0.05 -0.04 2.79 2.77 1sp1A1 ASN 27 HD21 -0.01 0.03 0.02 -0.04 7.03 7.02 1sp1A1 ASN 27 HD22 -0.01 -0.05 0.00 -0.04 7.74 7.64 1sp1A1 LYS 28 H -0.01 0.02 0.21 -0.55 8.42 8.09 1sp1A1 LYS 28 HA -0.01 -0.03 0.35 -0.75 4.32 3.87 1sp1A1 LYS 28 HB2 -0.00 -0.14 0.15 -0.04 1.87 1.84 1sp1A1 LYS 28 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.68 1sp1A1 LYS 28 HG2 -0.00 -0.07 -0.60 -0.04 1.46 0.74 1sp1A1 LYS 28 HG3 -0.00 0.20 -0.23 -0.04 1.46 1.39 1sp1A1 LYS 28 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 1sp1A1 LYS 28 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.54 1sp1A1 LYS 28 HE2 -0.00 -0.02 -0.09 -0.04 2.99 2.83 1sp1A1 LYS 28 HE3 -0.00 0.05 -0.08 -0.04 2.99 2.92 1sp1A1 LYS 29 H -0.00 0.04 0.07 -0.55 8.42 7.97 1sp1A1 LYS 29 HA -0.00 -0.03 0.19 -0.75 4.32 3.73 1sp1A1 LYS 29 HB2 -0.00 -0.04 0.05 -0.04 1.87 1.83 1sp1A1 LYS 29 HB3 -0.00 -0.06 -0.05 -0.04 1.79 1.63 1sp1A1 LYS 29 HG2 -0.00 0.40 -0.59 -0.04 1.46 1.22 1sp1A1 LYS 29 HG3 0.00 0.00 0.05 -0.04 1.46 1.46 1sp1A1 LYS 29 HD2 0.00 0.01 -0.04 -0.04 1.69 1.63 1sp1A1 LYS 29 HD3 0.00 -0.08 -0.02 -0.04 1.68 1.54 1sp1A1 LYS 29 HE2 -0.00 -0.08 -0.08 -0.04 2.99 2.79 1sp1A1 LYS 29 HE3 0.00 0.06 -0.07 -0.04 2.99 2.94