============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 5 0.900 25.032 5.015 -1.938 -99.200 -91.000 PHE 27 1.000 27.391 1.242 -8.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1iA8 ARG 1 HA 0.01 -0.03 0.15 -0.75 4.34 3.72 2k1iA8 ARG 1 HB2 0.01 0.01 0.07 -0.04 1.90 1.94 2k1iA8 ARG 1 HB3 0.01 -0.03 0.02 -0.04 1.80 1.76 2k1iA8 ARG 1 HG2 0.00 -0.03 -0.05 -0.04 1.67 1.56 2k1iA8 ARG 1 HG3 0.01 0.03 -0.24 -0.04 1.67 1.42 2k1iA8 ARG 1 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 2k1iA8 ARG 1 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 2k1iA8 ARG 2 H 0.00 0.23 0.10 -0.55 8.46 8.25 2k1iA8 ARG 2 HA 0.01 0.05 0.42 -0.75 4.34 4.07 2k1iA8 ARG 2 HB2 0.00 -0.03 0.13 -0.04 1.90 1.96 2k1iA8 ARG 2 HB3 0.00 -0.02 0.03 -0.04 1.80 1.77 2k1iA8 ARG 2 HG2 0.00 0.00 0.03 -0.04 1.67 1.67 2k1iA8 ARG 2 HG3 0.00 0.05 0.07 -0.04 1.67 1.75 2k1iA8 ARG 2 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 2k1iA8 ARG 2 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 2k1iA8 THR 3 H 0.01 0.09 -0.08 -0.55 8.28 7.74 2k1iA8 THR 3 HA 0.01 0.09 0.67 -0.75 4.39 4.41 2k1iA8 THR 3 HB 0.01 0.03 0.08 -0.04 4.32 4.40 2k1iA8 THR 3 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 2k1iA8 CYS 4 H 0.03 0.21 0.22 -0.55 8.50 8.41 2k1iA8 CYS 4 HA 0.04 0.22 0.84 -0.75 4.58 4.93 2k1iA8 CYS 4 HB2 0.02 -0.04 -0.09 -0.04 2.97 2.81 2k1iA8 CYS 4 HB3 0.02 -0.01 -0.10 -0.04 2.97 2.84 2k1iA8 HIS 5 H 0.08 0.79 0.34 -0.55 8.41 9.07 2k1iA8 HIS 5 HA -0.03 0.15 0.74 -0.75 4.63 4.74 2k1iA8 HIS 5 HB2 -0.03 0.04 -0.20 -0.04 3.26 3.03 2k1iA8 HIS 5 HB3 -0.03 -0.01 -0.07 -0.04 3.20 3.06 2k1iA8 HIS 5 HD2 -0.08 -0.02 -0.27 -0.04 6.97 6.56 2k1iA8 HIS 5 HE1 -0.09 0.00 0.03 -0.04 7.75 7.65 2k1iA8 CYS 6 H -1.54 0.20 0.07 -0.55 8.50 6.68 2k1iA8 CYS 6 HA -0.09 0.27 0.72 -0.75 4.58 4.72 2k1iA8 CYS 6 HB2 -0.42 -0.00 0.03 -0.04 2.97 2.54 2k1iA8 CYS 6 HB3 -0.15 -0.03 -0.16 -0.04 2.97 2.59 2k1iA8 ARG 7 H 0.06 0.71 0.16 -0.55 8.46 8.84 2k1iA8 ARG 7 HA 0.06 0.11 0.73 -0.75 4.34 4.48 2k1iA8 ARG 7 HB2 0.10 -0.00 0.02 -0.04 1.90 1.98 2k1iA8 ARG 7 HB3 0.15 0.06 -0.20 -0.04 1.80 1.77 2k1iA8 ARG 7 HG2 0.10 0.00 -0.13 -0.04 1.67 1.61 2k1iA8 ARG 7 HG3 0.09 -0.02 -0.33 -0.04 1.67 1.36 2k1iA8 ARG 7 HD2 0.06 -0.11 -0.07 -0.04 3.22 3.06 2k1iA8 ARG 7 HD3 0.06 0.23 -0.00 -0.04 3.22 3.46 2k1iA8 SER 8 H 0.42 0.19 0.16 -0.55 8.46 8.67 2k1iA8 SER 8 HA 0.11 0.08 0.55 -0.75 4.49 4.49 2k1iA8 SER 8 HB2 0.04 0.03 0.08 -0.04 3.95 4.06 2k1iA8 SER 8 HB3 0.06 0.10 0.17 -0.04 3.93 4.22 2k1iA8 ARG 9 H 0.10 0.06 -0.09 -0.55 8.46 7.98 2k1iA8 ARG 9 HA 0.04 0.19 0.90 -0.75 4.34 4.73 2k1iA8 ARG 9 HB2 0.04 0.01 -0.06 -0.04 1.90 1.85 2k1iA8 ARG 9 HB3 0.05 -0.04 0.07 -0.04 1.80 1.83 2k1iA8 ARG 9 HG2 0.03 0.01 -0.38 -0.04 1.67 1.28 2k1iA8 ARG 9 HG3 0.03 0.05 -0.00 -0.04 1.67 1.70 2k1iA8 ARG 9 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 2k1iA8 ARG 9 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.16 2k1iA8 CYS 10 H 0.03 0.22 0.08 -0.55 8.50 8.29 2k1iA8 CYS 10 HA 0.04 0.08 0.79 -0.75 4.58 4.73 2k1iA8 CYS 10 HB2 0.03 0.01 0.02 -0.04 2.97 2.98 2k1iA8 CYS 10 HB3 0.03 0.08 -0.12 -0.04 2.97 2.91 2k1iA8 LEU 11 H 0.02 0.10 0.14 -0.55 8.37 8.08 2k1iA8 LEU 11 HA 0.01 0.17 0.53 -0.75 4.35 4.30 2k1iA8 LEU 11 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 2k1iA8 LEU 11 HB3 0.00 0.01 0.08 -0.04 1.64 1.70 2k1iA8 LEU 11 HG 0.01 0.04 0.01 -0.04 1.64 1.65 2k1iA8 LEU 11 HD13 0.01 0.00 -0.12 -0.04 0.93 0.79 2k1iA8 LEU 11 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86 2k1iA8 ARG 12 H 0.01 0.15 0.13 -0.55 8.46 8.19 2k1iA8 ARG 12 HA 0.01 0.16 0.36 -0.75 4.34 4.11 2k1iA8 ARG 12 HB2 0.00 -0.03 0.11 -0.04 1.90 1.95 2k1iA8 ARG 12 HB3 0.00 0.04 0.21 -0.04 1.80 2.02 2k1iA8 ARG 12 HG2 0.01 0.05 0.06 -0.04 1.67 1.75 2k1iA8 ARG 12 HG3 0.01 -0.06 0.11 -0.04 1.67 1.69 2k1iA8 ARG 12 HD2 0.00 0.00 0.04 -0.04 3.22 3.23 2k1iA8 ARG 12 HD3 0.00 -0.02 0.05 -0.04 3.22 3.22 2k1iA8 ARG 13 H 0.01 0.10 -1.35 -0.55 8.46 6.67 2k1iA8 ARG 13 HA 0.00 0.20 0.85 -0.75 4.34 4.63 2k1iA8 ARG 13 HB2 0.00 -0.08 -0.07 -0.04 1.90 1.72 2k1iA8 ARG 13 HB3 0.00 0.02 -0.02 -0.04 1.80 1.76 2k1iA8 ARG 13 HG2 0.00 0.09 -0.09 -0.04 1.67 1.63 2k1iA8 ARG 13 HG3 0.00 -0.13 -0.37 -0.04 1.67 1.13 2k1iA8 ARG 13 HD2 -0.00 -0.04 -0.07 -0.04 3.22 3.07 2k1iA8 ARG 13 HD3 -0.00 0.02 -0.05 -0.04 3.22 3.15 2k1iA8 GLU 14 H 0.01 0.22 0.13 -0.55 8.60 8.41 2k1iA8 GLU 14 HA 0.01 0.27 0.80 -0.75 4.29 4.62 2k1iA8 GLU 14 HB2 0.02 -0.10 0.01 -0.04 2.09 1.98 2k1iA8 GLU 14 HB3 0.03 -0.00 -0.03 -0.04 1.99 1.94 2k1iA8 GLU 14 HG2 0.02 0.01 -0.16 -0.04 2.34 2.17 2k1iA8 GLU 14 HG3 0.01 0.11 -0.28 -0.04 2.34 2.14 2k1iA8 SER 15 H 0.02 0.52 0.30 -0.55 8.46 8.76 2k1iA8 SER 15 HA 0.01 0.12 0.82 -0.75 4.49 4.70 2k1iA8 SER 15 HB2 0.01 0.04 -0.15 -0.04 3.95 3.81 2k1iA8 SER 15 HB3 0.01 0.01 0.02 -0.04 3.93 3.94 2k1iA8 ASN 16 H 0.02 0.15 0.13 -0.55 8.53 8.27 2k1iA8 ASN 16 HA 0.02 0.13 0.56 -0.75 4.76 4.71 2k1iA8 ASN 16 HB2 0.02 -0.00 0.09 -0.04 2.88 2.94 2k1iA8 ASN 16 HB3 0.01 -0.00 0.17 -0.04 2.79 2.93 2k1iA8 ASN 16 HD21 0.01 0.01 -0.06 -0.04 7.03 6.95 2k1iA8 ASN 16 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.68 2k1iA8 SER 17 H 0.02 0.70 0.45 -0.55 8.46 9.08 2k1iA8 SER 17 HA 0.01 0.15 0.87 -0.75 4.49 4.76 2k1iA8 SER 17 HB2 0.01 -0.03 0.13 -0.04 3.95 4.02 2k1iA8 SER 17 HB3 0.01 -0.01 -0.04 -0.04 3.93 3.86 2k1iA8 GLY 18 H 0.01 0.18 0.23 -0.55 8.43 8.31 2k1iA8 GLY 18 HA2 0.01 0.07 0.33 -0.51 4.01 3.90 2k1iA8 GLY 18 HA3 0.01 0.12 0.52 -0.51 4.01 4.14 2k1iA8 SER 19 H 0.01 0.26 0.24 -0.55 8.46 8.42 2k1iA8 SER 19 HA 0.03 0.06 1.05 -0.75 4.49 4.87 2k1iA8 SER 19 HB2 0.01 0.09 0.12 -0.04 3.95 4.13 2k1iA8 SER 19 HB3 0.01 -0.02 -0.12 -0.04 3.93 3.76 2k1iA8 CYS 20 H 0.04 0.77 0.37 -0.55 8.50 9.13 2k1iA8 CYS 20 HA 0.02 0.13 0.69 -0.75 4.58 4.67 2k1iA8 CYS 20 HB2 0.04 -0.00 -0.10 -0.04 2.97 2.87 2k1iA8 CYS 20 HB3 0.02 0.09 -0.11 -0.04 2.97 2.92 2k1iA8 ASN 21 H 0.03 0.20 0.10 -0.55 8.53 8.32 2k1iA8 ASN 21 HA 0.01 0.28 0.94 -0.75 4.76 5.24 2k1iA8 ASN 21 HB2 0.01 -0.01 0.14 -0.04 2.88 2.97 2k1iA8 ASN 21 HB3 -0.00 -0.01 -0.06 -0.04 2.79 2.68 2k1iA8 ASN 21 HD21 -0.01 0.02 -0.09 -0.04 7.03 6.90 2k1iA8 ASN 21 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 2k1iA8 ILE 22 H 0.13 0.60 0.10 -0.55 8.25 8.53 2k1iA8 ILE 22 HA 0.08 0.12 0.89 -0.75 4.18 4.52 2k1iA8 ILE 22 HB 0.37 0.03 0.03 -0.04 1.89 2.27 2k1iA8 ILE 22 HG12 0.05 0.08 -0.17 -0.04 1.49 1.41 2k1iA8 ILE 22 HG13 0.15 -0.17 -0.63 -0.04 1.21 0.52 2k1iA8 ILE 22 HG23 0.05 0.01 -0.05 -0.04 0.93 0.90 2k1iA8 ILE 22 HD13 -0.08 0.01 -0.11 -0.04 0.88 0.66 2k1iA8 ASN 23 H 0.06 0.20 0.12 -0.55 8.53 8.36 2k1iA8 ASN 23 HA 0.04 0.06 0.33 -0.75 4.76 4.44 2k1iA8 ASN 23 HB2 0.08 -0.00 -0.04 -0.04 2.88 2.87 2k1iA8 ASN 23 HB3 0.13 0.18 0.08 -0.04 2.79 3.13 2k1iA8 ASN 23 HD21 0.03 -0.01 0.06 -0.04 7.03 7.08 2k1iA8 ASN 23 HD22 0.03 0.01 0.05 -0.04 7.74 7.79 2k1iA8 GLY 24 H 0.01 0.06 -0.36 -0.55 8.43 7.60 2k1iA8 GLY 24 HA2 -0.02 -0.00 0.23 -0.51 4.01 3.71 2k1iA8 GLY 24 HA3 -0.02 0.11 0.40 -0.51 4.01 3.99 2k1iA8 ARG 25 H -0.04 0.27 -1.09 -0.55 8.46 7.05 2k1iA8 ARG 25 HA -0.23 0.03 0.49 -0.75 4.34 3.88 2k1iA8 ARG 25 HB2 -0.25 0.15 0.08 -0.04 1.90 1.83 2k1iA8 ARG 25 HB3 -0.84 -0.03 -0.05 -0.04 1.80 0.84 2k1iA8 ARG 25 HG2 -0.11 -0.03 0.03 -0.04 1.67 1.52 2k1iA8 ARG 25 HG3 -0.03 0.15 0.05 -0.04 1.67 1.80 2k1iA8 ARG 25 HD2 0.07 -0.01 0.03 -0.04 3.22 3.26 2k1iA8 ARG 25 HD3 0.23 0.01 0.02 -0.04 3.22 3.44 2k1iA8 ILE 26 H -0.33 0.13 0.17 -0.55 8.25 7.67 2k1iA8 ILE 26 HA -0.19 0.17 0.83 -0.75 4.18 4.23 2k1iA8 ILE 26 HB -0.15 -0.03 0.18 -0.04 1.89 1.85 2k1iA8 ILE 26 HG12 -0.13 0.00 0.09 -0.04 1.49 1.42 2k1iA8 ILE 26 HG13 -0.08 -0.01 0.03 -0.04 1.21 1.11 2k1iA8 ILE 26 HG23 -0.06 0.01 -0.08 -0.04 0.93 0.75 2k1iA8 ILE 26 HD13 -0.08 0.01 -0.17 -0.04 0.88 0.60 2k1iA8 PHE 27 H -0.04 0.58 0.29 -0.55 8.34 8.62 2k1iA8 PHE 27 HA -0.01 0.11 0.63 -0.75 4.62 4.60 2k1iA8 PHE 27 HB2 -0.05 0.00 -0.15 -0.04 3.15 2.91 2k1iA8 PHE 27 HB3 -0.05 -0.11 -0.49 -0.04 3.06 2.37 2k1iA8 PHE 27 HD2 -0.02 -0.17 -0.10 -0.04 7.28 6.95 2k1iA8 PHE 27 HE2 -0.00 0.05 -0.02 -0.04 7.38 7.36 2k1iA8 PHE 27 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 2k1iA8 SER 28 H 0.18 0.33 -0.24 -0.55 8.46 8.19 2k1iA8 SER 28 HA 0.05 0.12 0.93 -0.75 4.49 4.84 2k1iA8 SER 28 HB2 0.05 0.01 0.10 -0.04 3.95 4.07 2k1iA8 SER 28 HB3 0.06 0.08 0.13 -0.04 3.93 4.16 2k1iA8 LEU 29 H 0.03 0.39 -0.02 -0.55 8.37 8.23 2k1iA8 LEU 29 HA 0.00 0.22 0.49 -0.75 4.35 4.31 2k1iA8 LEU 29 HB2 0.01 -0.00 -0.24 -0.04 1.64 1.36 2k1iA8 LEU 29 HB3 0.01 -0.14 -0.08 -0.04 1.64 1.39 2k1iA8 LEU 29 HG 0.01 0.01 -0.32 -0.04 1.64 1.31 2k1iA8 LEU 29 HD13 -0.01 0.04 -0.20 -0.04 0.93 0.71 2k1iA8 LEU 29 HD23 0.00 0.01 -0.15 -0.04 0.89 0.72 2k1iA8 CYS 30 H 0.03 0.62 0.48 -0.55 8.50 9.07 2k1iA8 CYS 30 HA 0.03 0.26 0.89 -0.75 4.58 5.01 2k1iA8 CYS 30 HB2 0.06 0.05 0.05 -0.04 2.97 3.09 2k1iA8 CYS 30 HB3 0.05 -0.06 -0.08 -0.04 2.97 2.84 2k1iA8 CYS 31 H 0.02 0.63 0.40 -0.55 8.50 9.00 2k1iA8 CYS 31 HA 0.02 0.25 1.00 -0.75 4.58 5.10 2k1iA8 CYS 31 HB2 0.01 -0.02 0.04 -0.04 2.97 2.96 2k1iA8 CYS 31 HB3 0.01 0.06 0.09 -0.04 2.97 3.09 2k1iA8 ARG 32 H 0.01 0.46 0.12 -0.55 8.46 8.50 2k1iA8 ARG 32 HA 0.01 0.19 0.56 -0.75 4.34 4.34 2k1iA8 ARG 32 HB2 0.01 0.00 -0.21 -0.04 1.90 1.66 2k1iA8 ARG 32 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.72 2k1iA8 ARG 32 HG2 0.00 -0.05 0.07 -0.04 1.67 1.65 2k1iA8 ARG 32 HG3 0.00 0.19 0.14 -0.04 1.67 1.96 2k1iA8 ARG 32 HD2 0.00 -0.03 -0.11 -0.04 3.22 3.04 2k1iA8 ARG 32 HD3 -0.00 -0.07 -0.03 -0.04 3.22 3.08