============================================================================= 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 22.653 4.488 -1.655 -99.200 -91.000 PHE 27 1.000 26.696 2.178 -7.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1iA10 ARG 1 HA 0.02 -0.03 0.15 -0.75 4.34 3.72 2k1iA10 ARG 1 HB2 -0.00 0.04 -0.02 -0.04 1.90 1.88 2k1iA10 ARG 1 HB3 -0.01 -0.14 0.09 -0.04 1.80 1.70 2k1iA10 ARG 1 HG2 -0.06 -0.02 0.04 -0.04 1.67 1.59 2k1iA10 ARG 1 HG3 -0.01 0.03 0.04 -0.04 1.67 1.69 2k1iA10 ARG 1 HD2 -0.02 0.02 0.00 -0.04 3.22 3.18 2k1iA10 ARG 1 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.13 2k1iA10 ARG 2 H 0.00 0.11 0.04 -0.55 8.46 8.06 2k1iA10 ARG 2 HA 0.01 -0.01 0.28 -0.75 4.34 3.86 2k1iA10 ARG 2 HB2 0.00 0.16 -0.19 -0.04 1.90 1.84 2k1iA10 ARG 2 HB3 0.00 -0.01 0.19 -0.04 1.80 1.95 2k1iA10 ARG 2 HG2 -0.00 -0.01 0.05 -0.04 1.67 1.66 2k1iA10 ARG 2 HG3 -0.00 -0.05 -0.08 -0.04 1.67 1.50 2k1iA10 ARG 2 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 2k1iA10 ARG 2 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.15 2k1iA10 THR 3 H 0.02 -0.11 -0.81 -0.55 8.28 6.83 2k1iA10 THR 3 HA 0.02 0.09 0.73 -0.75 4.39 4.47 2k1iA10 THR 3 HB 0.02 -0.07 -0.00 -0.04 4.32 4.23 2k1iA10 THR 3 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 2k1iA10 CYS 4 H 0.05 0.31 0.09 -0.55 8.50 8.39 2k1iA10 CYS 4 HA 0.05 0.11 0.60 -0.75 4.58 4.59 2k1iA10 CYS 4 HB2 0.02 0.08 -0.31 -0.04 2.97 2.72 2k1iA10 CYS 4 HB3 0.03 -0.02 -0.13 -0.04 2.97 2.81 2k1iA10 HIS 5 H 0.09 0.67 0.31 -0.55 8.41 8.93 2k1iA10 HIS 5 HA 0.03 0.13 0.60 -0.75 4.63 4.63 2k1iA10 HIS 5 HB2 0.02 0.05 -0.17 -0.04 3.26 3.12 2k1iA10 HIS 5 HB3 0.02 -0.00 -0.09 -0.04 3.20 3.08 2k1iA10 HIS 5 HD2 0.03 0.09 0.12 -0.04 6.97 7.17 2k1iA10 HIS 5 HE1 0.12 -0.00 0.11 -0.04 7.75 7.93 2k1iA10 CYS 6 H -1.85 0.18 0.14 -0.55 8.50 6.42 2k1iA10 CYS 6 HA -0.06 0.34 0.97 -0.75 4.58 5.08 2k1iA10 CYS 6 HB2 -0.28 -0.03 0.02 -0.04 2.97 2.64 2k1iA10 CYS 6 HB3 0.13 -0.03 -0.19 -0.04 2.97 2.85 2k1iA10 ARG 7 H -0.07 0.71 0.23 -0.55 8.46 8.77 2k1iA10 ARG 7 HA -0.42 0.09 0.67 -0.75 4.34 3.93 2k1iA10 ARG 7 HB2 -0.14 -0.06 0.07 -0.04 1.90 1.73 2k1iA10 ARG 7 HB3 0.08 0.07 -0.18 -0.04 1.80 1.73 2k1iA10 ARG 7 HG2 -0.01 -0.01 -0.17 -0.04 1.67 1.45 2k1iA10 ARG 7 HG3 -0.10 -0.02 -0.41 -0.04 1.67 1.10 2k1iA10 ARG 7 HD2 -0.01 -0.09 -0.03 -0.04 3.22 3.05 2k1iA10 ARG 7 HD3 -0.03 0.10 0.02 -0.04 3.22 3.27 2k1iA10 SER 8 H -0.97 0.15 0.15 -0.55 8.46 7.24 2k1iA10 SER 8 HA -0.56 0.18 0.53 -0.75 4.49 3.89 2k1iA10 SER 8 HB2 -0.25 -0.06 0.15 -0.04 3.95 3.74 2k1iA10 SER 8 HB3 -0.17 0.08 0.09 -0.04 3.93 3.88 2k1iA10 ARG 9 H -0.20 0.06 -0.09 -0.55 8.46 7.67 2k1iA10 ARG 9 HA -0.08 0.20 0.90 -0.75 4.34 4.61 2k1iA10 ARG 9 HB2 -0.07 -0.06 0.04 -0.04 1.90 1.78 2k1iA10 ARG 9 HB3 -0.05 0.04 -0.07 -0.04 1.80 1.68 2k1iA10 ARG 9 HG2 -0.05 0.11 -0.06 -0.04 1.67 1.62 2k1iA10 ARG 9 HG3 -0.08 -0.10 -0.35 -0.04 1.67 1.09 2k1iA10 ARG 9 HD2 -0.03 0.00 -0.04 -0.04 3.22 3.11 2k1iA10 ARG 9 HD3 -0.03 0.03 -0.04 -0.04 3.22 3.14 2k1iA10 CYS 10 H -0.05 0.22 0.09 -0.55 8.50 8.21 2k1iA10 CYS 10 HA -0.03 0.05 0.83 -0.75 4.58 4.68 2k1iA10 CYS 10 HB2 -0.03 -0.04 0.09 -0.04 2.97 2.95 2k1iA10 CYS 10 HB3 -0.02 0.30 -0.07 -0.04 2.97 3.14 2k1iA10 LEU 11 H -0.02 0.08 0.10 -0.55 8.37 7.98 2k1iA10 LEU 11 HA -0.01 0.16 0.52 -0.75 4.35 4.27 2k1iA10 LEU 11 HB2 -0.01 -0.00 0.09 -0.04 1.64 1.67 2k1iA10 LEU 11 HB3 -0.01 -0.13 0.16 -0.04 1.64 1.62 2k1iA10 LEU 11 HG -0.01 0.04 -0.00 -0.04 1.64 1.62 2k1iA10 LEU 11 HD13 -0.02 0.01 -0.21 -0.04 0.93 0.66 2k1iA10 LEU 11 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 2k1iA10 ARG 12 H -0.01 0.11 0.13 -0.55 8.46 8.14 2k1iA10 ARG 12 HA -0.01 0.16 0.35 -0.75 4.34 4.09 2k1iA10 ARG 12 HB2 -0.00 -0.07 0.11 -0.04 1.90 1.89 2k1iA10 ARG 12 HB3 -0.00 0.06 -0.01 -0.04 1.80 1.80 2k1iA10 ARG 12 HG2 -0.01 0.06 0.03 -0.04 1.67 1.72 2k1iA10 ARG 12 HG3 -0.01 -0.05 0.08 -0.04 1.67 1.66 2k1iA10 ARG 12 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.18 2k1iA10 ARG 12 HD3 -0.00 0.02 0.01 -0.04 3.22 3.20 2k1iA10 ARG 13 H -0.00 -0.02 -0.18 -0.55 8.46 7.70 2k1iA10 ARG 13 HA -0.00 0.08 0.31 -0.75 4.34 3.97 2k1iA10 ARG 13 HB2 -0.00 -0.06 -0.02 -0.04 1.90 1.77 2k1iA10 ARG 13 HB3 -0.00 0.03 -0.04 -0.04 1.80 1.75 2k1iA10 ARG 13 HG2 -0.00 0.05 0.01 -0.04 1.67 1.69 2k1iA10 ARG 13 HG3 -0.00 -0.08 0.03 -0.04 1.67 1.57 2k1iA10 ARG 13 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.18 2k1iA10 ARG 13 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 2k1iA10 GLU 14 H -0.00 0.06 -0.64 -0.55 8.60 7.48 2k1iA10 GLU 14 HA 0.01 0.22 0.68 -0.75 4.29 4.44 2k1iA10 GLU 14 HB2 -0.00 -0.12 0.01 -0.04 2.09 1.93 2k1iA10 GLU 14 HB3 0.01 0.02 -0.24 -0.04 1.99 1.74 2k1iA10 GLU 14 HG2 0.02 -0.00 -0.19 -0.04 2.34 2.13 2k1iA10 GLU 14 HG3 0.01 0.08 -0.35 -0.04 2.34 2.04 2k1iA10 SER 15 H 0.00 0.58 0.25 -0.55 8.46 8.75 2k1iA10 SER 15 HA -0.00 0.09 0.64 -0.75 4.49 4.47 2k1iA10 SER 15 HB2 0.00 0.08 0.13 -0.04 3.95 4.12 2k1iA10 SER 15 HB3 0.00 0.00 -0.04 -0.04 3.93 3.86 2k1iA10 ASN 16 H -0.00 0.15 0.16 -0.55 8.53 8.29 2k1iA10 ASN 16 HA -0.00 0.08 0.62 -0.75 4.76 4.70 2k1iA10 ASN 16 HB2 -0.01 0.03 0.04 -0.04 2.88 2.91 2k1iA10 ASN 16 HB3 -0.01 0.01 0.09 -0.04 2.79 2.84 2k1iA10 ASN 16 HD21 -0.01 0.05 0.10 -0.04 7.03 7.14 2k1iA10 ASN 16 HD22 -0.00 -0.01 0.08 -0.04 7.74 7.76 2k1iA10 SER 17 H 0.00 0.48 0.52 -0.55 8.46 8.91 2k1iA10 SER 17 HA 0.00 0.15 0.81 -0.75 4.49 4.70 2k1iA10 SER 17 HB2 0.00 0.00 0.02 -0.04 3.95 3.93 2k1iA10 SER 17 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 2k1iA10 GLY 18 H 0.00 0.45 0.30 -0.55 8.43 8.63 2k1iA10 GLY 18 HA2 0.00 0.09 0.39 -0.51 4.01 3.98 2k1iA10 GLY 18 HA3 0.00 0.04 0.40 -0.51 4.01 3.94 2k1iA10 SER 19 H 0.00 0.25 0.21 -0.55 8.46 8.38 2k1iA10 SER 19 HA 0.01 -0.03 1.04 -0.75 4.49 4.76 2k1iA10 SER 19 HB2 0.01 0.04 -0.11 -0.04 3.95 3.86 2k1iA10 SER 19 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 2k1iA10 CYS 20 H 0.05 0.91 0.39 -0.55 8.50 9.30 2k1iA10 CYS 20 HA 0.01 0.14 0.85 -0.75 4.58 4.82 2k1iA10 CYS 20 HB2 0.00 -0.03 -0.14 -0.04 2.97 2.76 2k1iA10 CYS 20 HB3 -0.00 0.05 -0.13 -0.04 2.97 2.85 2k1iA10 ASN 21 H -0.00 0.23 0.10 -0.55 8.53 8.31 2k1iA10 ASN 21 HA 0.01 0.00 0.90 -0.75 4.76 4.93 2k1iA10 ASN 21 HB2 0.00 0.07 0.02 -0.04 2.88 2.93 2k1iA10 ASN 21 HB3 -0.01 0.05 0.19 -0.04 2.79 2.97 2k1iA10 ASN 21 HD21 -0.00 0.05 -0.01 -0.04 7.03 7.03 2k1iA10 ASN 21 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 2k1iA10 ILE 22 H -0.10 0.17 0.13 -0.55 8.25 7.89 2k1iA10 ILE 22 HA -0.14 0.22 0.92 -0.75 4.18 4.43 2k1iA10 ILE 22 HB -0.79 0.01 0.00 -0.04 1.89 1.07 2k1iA10 ILE 22 HG12 -0.12 0.11 -0.21 -0.04 1.49 1.22 2k1iA10 ILE 22 HG13 -0.10 -0.13 -0.56 -0.04 1.21 0.37 2k1iA10 ILE 22 HG23 -0.25 0.03 -0.06 -0.04 0.93 0.61 2k1iA10 ILE 22 HD13 -0.13 0.02 -0.14 -0.04 0.88 0.59 2k1iA10 ASN 23 H -0.12 0.26 0.11 -0.55 8.53 8.24 2k1iA10 ASN 23 HA -0.08 0.09 0.32 -0.75 4.76 4.34 2k1iA10 ASN 23 HB2 -0.14 -0.00 -0.07 -0.04 2.88 2.63 2k1iA10 ASN 23 HB3 -0.18 0.13 -0.05 -0.04 2.79 2.65 2k1iA10 ASN 23 HD21 -0.05 0.00 -0.02 -0.04 7.03 6.93 2k1iA10 ASN 23 HD22 -0.02 0.02 0.02 -0.04 7.74 7.71 2k1iA10 GLY 24 H -0.08 -0.12 -1.26 -0.55 8.43 6.42 2k1iA10 GLY 24 HA2 -0.02 -0.03 0.19 -0.51 4.01 3.64 2k1iA10 GLY 24 HA3 -0.02 0.18 0.48 -0.51 4.01 4.14 2k1iA10 ARG 25 H -0.06 0.54 -0.10 -0.55 8.46 8.28 2k1iA10 ARG 25 HA 0.07 0.19 0.64 -0.75 4.34 4.49 2k1iA10 ARG 25 HB2 0.06 0.01 -0.00 -0.04 1.90 1.93 2k1iA10 ARG 25 HB3 0.28 0.01 0.11 -0.04 1.80 2.16 2k1iA10 ARG 25 HG2 0.00 0.05 -0.25 -0.04 1.67 1.43 2k1iA10 ARG 25 HG3 0.03 -0.04 -0.04 -0.04 1.67 1.58 2k1iA10 ARG 25 HD2 0.06 0.05 -0.00 -0.04 3.22 3.29 2k1iA10 ARG 25 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.19 2k1iA10 ILE 26 H 0.06 -0.12 -0.40 -0.55 8.25 7.25 2k1iA10 ILE 26 HA 0.09 -0.04 0.35 -0.75 4.18 3.83 2k1iA10 ILE 26 HB 0.08 0.22 0.01 -0.04 1.89 2.15 2k1iA10 ILE 26 HG12 0.05 0.05 -0.30 -0.04 1.49 1.24 2k1iA10 ILE 26 HG13 0.03 0.02 -0.09 -0.04 1.21 1.14 2k1iA10 ILE 26 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.86 2k1iA10 ILE 26 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 2k1iA10 PHE 27 H 0.22 0.22 0.28 -0.55 8.34 8.51 2k1iA10 PHE 27 HA -0.01 0.20 0.66 -0.75 4.62 4.72 2k1iA10 PHE 27 HB2 -0.03 -0.12 -0.04 -0.04 3.15 2.92 2k1iA10 PHE 27 HB3 -0.05 -0.02 -0.27 -0.04 3.06 2.68 2k1iA10 PHE 27 HD2 -0.02 0.05 -0.71 -0.04 7.28 6.56 2k1iA10 PHE 27 HE2 0.03 0.08 -0.05 -0.04 7.38 7.39 2k1iA10 PHE 27 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 2k1iA10 SER 28 H -0.10 0.53 0.19 -0.55 8.46 8.53 2k1iA10 SER 28 HA 0.01 0.01 0.78 -0.75 4.49 4.54 2k1iA10 SER 28 HB2 -0.07 0.13 0.12 -0.04 3.95 4.09 2k1iA10 SER 28 HB3 -0.02 0.02 -0.03 -0.04 3.93 3.85 2k1iA10 LEU 29 H 0.00 0.46 0.18 -0.55 8.37 8.46 2k1iA10 LEU 29 HA -0.01 0.20 0.79 -0.75 4.35 4.58 2k1iA10 LEU 29 HB2 -0.00 -0.02 -0.25 -0.04 1.64 1.33 2k1iA10 LEU 29 HB3 0.00 -0.14 -0.31 -0.04 1.64 1.16 2k1iA10 LEU 29 HG 0.00 -0.06 -0.35 -0.04 1.64 1.19 2k1iA10 LEU 29 HD13 -0.01 0.05 -0.19 -0.04 0.93 0.73 2k1iA10 LEU 29 HD23 -0.00 -0.00 -0.17 -0.04 0.89 0.67 2k1iA10 CYS 30 H 0.00 0.53 0.31 -0.55 8.50 8.79 2k1iA10 CYS 30 HA 0.00 0.11 1.09 -0.75 4.58 5.03 2k1iA10 CYS 30 HB2 0.01 -0.08 -0.11 -0.04 2.97 2.75 2k1iA10 CYS 30 HB3 0.00 0.13 -0.53 -0.04 2.97 2.53 2k1iA10 CYS 31 H 0.01 0.58 0.31 -0.55 8.50 8.85 2k1iA10 CYS 31 HA 0.02 0.07 1.00 -0.75 4.58 4.92 2k1iA10 CYS 31 HB2 0.01 0.04 0.03 -0.04 2.97 3.01 2k1iA10 CYS 31 HB3 0.01 0.20 0.23 -0.04 2.97 3.38 2k1iA10 ARG 32 H 0.01 0.43 0.12 -0.55 8.46 8.48 2k1iA10 ARG 32 HA 0.01 0.27 0.81 -0.75 4.34 4.66 2k1iA10 ARG 32 HB2 0.01 0.01 -0.03 -0.04 1.90 1.84 2k1iA10 ARG 32 HB3 0.01 0.03 0.05 -0.04 1.80 1.84 2k1iA10 ARG 32 HG2 0.01 0.33 -0.18 -0.04 1.67 1.79 2k1iA10 ARG 32 HG3 0.01 -0.12 -0.41 -0.04 1.67 1.11 2k1iA10 ARG 32 HD2 0.01 -0.06 -0.20 -0.04 3.22 2.92 2k1iA10 ARG 32 HD3 0.01 -0.06 -0.15 -0.04 3.22 2.98