============================================================================= 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 25.091 4.776 -1.624 -99.200 -91.000 PHE 27 1.000 27.100 1.582 -8.370 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1iA1 ARG 1 HA 0.01 -0.04 0.17 -0.75 4.34 3.73 2k1iA1 ARG 1 HB2 0.01 -0.03 0.10 -0.04 1.90 1.94 2k1iA1 ARG 1 HB3 0.01 0.01 0.05 -0.04 1.80 1.83 2k1iA1 ARG 1 HG2 0.01 -0.01 0.04 -0.04 1.67 1.66 2k1iA1 ARG 1 HG3 0.01 -0.01 0.02 -0.04 1.67 1.64 2k1iA1 ARG 1 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 2k1iA1 ARG 1 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.19 2k1iA1 ARG 2 H 0.01 0.08 0.06 -0.55 8.46 8.05 2k1iA1 ARG 2 HA 0.01 0.06 0.49 -0.75 4.34 4.16 2k1iA1 ARG 2 HB2 0.01 -0.04 0.01 -0.04 1.90 1.84 2k1iA1 ARG 2 HB3 0.01 0.08 0.03 -0.04 1.80 1.88 2k1iA1 ARG 2 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 2k1iA1 ARG 2 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 2k1iA1 ARG 2 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 2k1iA1 ARG 2 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2k1iA1 THR 3 H 0.01 0.11 0.15 -0.55 8.28 8.00 2k1iA1 THR 3 HA 0.02 0.07 0.42 -0.75 4.39 4.15 2k1iA1 THR 3 HB 0.01 -0.03 0.22 -0.04 4.32 4.49 2k1iA1 THR 3 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.13 2k1iA1 CYS 4 H 0.04 0.26 0.34 -0.55 8.50 8.59 2k1iA1 CYS 4 HA 0.05 0.17 0.97 -0.75 4.58 5.02 2k1iA1 CYS 4 HB2 0.03 -0.04 -0.08 -0.04 2.97 2.84 2k1iA1 CYS 4 HB3 0.03 0.04 -0.09 -0.04 2.97 2.90 2k1iA1 HIS 5 H 0.09 0.76 0.33 -0.55 8.41 9.04 2k1iA1 HIS 5 HA 0.03 0.09 0.61 -0.75 4.63 4.61 2k1iA1 HIS 5 HB2 0.02 0.07 -0.23 -0.04 3.26 3.08 2k1iA1 HIS 5 HB3 0.02 0.00 -0.10 -0.04 3.20 3.08 2k1iA1 HIS 5 HD2 0.04 0.05 0.10 -0.04 6.97 7.11 2k1iA1 HIS 5 HE1 0.10 -0.03 0.05 -0.04 7.75 7.82 2k1iA1 CYS 6 H -1.39 0.18 0.12 -0.55 8.50 6.86 2k1iA1 CYS 6 HA -0.07 0.34 0.88 -0.75 4.58 4.98 2k1iA1 CYS 6 HB2 -0.18 -0.01 0.00 -0.04 2.97 2.74 2k1iA1 CYS 6 HB3 0.14 -0.03 -0.21 -0.04 2.97 2.83 2k1iA1 ARG 7 H -0.07 0.65 0.23 -0.55 8.46 8.73 2k1iA1 ARG 7 HA -0.56 0.08 0.61 -0.75 4.34 3.71 2k1iA1 ARG 7 HB2 -0.11 -0.06 0.05 -0.04 1.90 1.73 2k1iA1 ARG 7 HB3 0.13 0.11 -0.16 -0.04 1.80 1.84 2k1iA1 ARG 7 HG2 0.04 -0.00 -0.20 -0.04 1.67 1.46 2k1iA1 ARG 7 HG3 -0.06 -0.03 -0.39 -0.04 1.67 1.15 2k1iA1 ARG 7 HD2 0.03 -0.09 -0.01 -0.04 3.22 3.10 2k1iA1 ARG 7 HD3 0.01 0.12 0.02 -0.04 3.22 3.33 2k1iA1 SER 8 H -0.91 0.16 0.14 -0.55 8.46 7.32 2k1iA1 SER 8 HA -0.34 0.16 0.54 -0.75 4.49 4.09 2k1iA1 SER 8 HB2 -0.27 -0.05 0.13 -0.04 3.95 3.73 2k1iA1 SER 8 HB3 -0.17 0.04 0.07 -0.04 3.93 3.83 2k1iA1 ARG 9 H -0.18 0.05 -0.12 -0.55 8.46 7.66 2k1iA1 ARG 9 HA -0.07 0.19 0.91 -0.75 4.34 4.62 2k1iA1 ARG 9 HB2 -0.04 0.03 -0.08 -0.04 1.90 1.76 2k1iA1 ARG 9 HB3 -0.06 0.04 -0.04 -0.04 1.80 1.70 2k1iA1 ARG 9 HG2 -0.09 -0.10 0.07 -0.04 1.67 1.51 2k1iA1 ARG 9 HG3 -0.06 0.00 0.11 -0.04 1.67 1.68 2k1iA1 ARG 9 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 2k1iA1 ARG 9 HD3 -0.04 0.02 -0.02 -0.04 3.22 3.15 2k1iA1 CYS 10 H -0.04 0.22 0.09 -0.55 8.50 8.23 2k1iA1 CYS 10 HA -0.01 0.05 0.85 -0.75 4.58 4.71 2k1iA1 CYS 10 HB2 -0.02 -0.06 0.11 -0.04 2.97 2.96 2k1iA1 CYS 10 HB3 -0.01 0.40 0.01 -0.04 2.97 3.34 2k1iA1 LEU 11 H -0.01 0.08 0.11 -0.55 8.37 8.01 2k1iA1 LEU 11 HA -0.01 0.15 0.49 -0.75 4.35 4.23 2k1iA1 LEU 11 HB2 -0.01 -0.00 0.09 -0.04 1.64 1.69 2k1iA1 LEU 11 HB3 -0.01 -0.14 0.17 -0.04 1.64 1.63 2k1iA1 LEU 11 HG -0.01 0.03 -0.00 -0.04 1.64 1.62 2k1iA1 LEU 11 HD13 -0.01 0.01 -0.18 -0.04 0.93 0.71 2k1iA1 LEU 11 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 2k1iA1 ARG 12 H -0.00 0.12 0.12 -0.55 8.46 8.14 2k1iA1 ARG 12 HA -0.00 0.15 0.33 -0.75 4.34 4.06 2k1iA1 ARG 12 HB2 -0.00 0.05 0.01 -0.04 1.90 1.92 2k1iA1 ARG 12 HB3 -0.00 0.02 0.11 -0.04 1.80 1.88 2k1iA1 ARG 12 HG2 -0.00 -0.12 0.12 -0.04 1.67 1.63 2k1iA1 ARG 12 HG3 -0.00 0.07 -0.13 -0.04 1.67 1.57 2k1iA1 ARG 12 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.19 2k1iA1 ARG 12 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 2k1iA1 ARG 13 H -0.00 -0.02 -0.20 -0.55 8.46 7.69 2k1iA1 ARG 13 HA 0.00 0.08 0.34 -0.75 4.34 4.01 2k1iA1 ARG 13 HB2 -0.00 -0.06 -0.01 -0.04 1.90 1.79 2k1iA1 ARG 13 HB3 0.00 0.05 -0.04 -0.04 1.80 1.77 2k1iA1 ARG 13 HG2 -0.00 0.05 0.01 -0.04 1.67 1.68 2k1iA1 ARG 13 HG3 -0.00 -0.09 0.02 -0.04 1.67 1.56 2k1iA1 ARG 13 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.19 2k1iA1 ARG 13 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 2k1iA1 GLU 14 H 0.00 0.02 -0.56 -0.55 8.60 7.52 2k1iA1 GLU 14 HA 0.01 0.19 0.61 -0.75 4.29 4.35 2k1iA1 GLU 14 HB2 0.01 -0.14 0.05 -0.04 2.09 1.97 2k1iA1 GLU 14 HB3 0.02 0.03 -0.19 -0.04 1.99 1.82 2k1iA1 GLU 14 HG2 0.04 0.02 -0.15 -0.04 2.34 2.20 2k1iA1 GLU 14 HG3 0.02 0.10 -0.29 -0.04 2.34 2.14 2k1iA1 SER 15 H 0.01 0.47 0.18 -0.55 8.46 8.57 2k1iA1 SER 15 HA 0.00 0.09 0.55 -0.75 4.49 4.37 2k1iA1 SER 15 HB2 0.00 -0.04 0.09 -0.04 3.95 3.95 2k1iA1 SER 15 HB3 0.00 0.02 0.11 -0.04 3.93 4.03 2k1iA1 ASN 16 H -0.00 0.12 0.15 -0.55 8.53 8.25 2k1iA1 ASN 16 HA 0.00 0.02 0.46 -0.75 4.76 4.49 2k1iA1 ASN 16 HB2 -0.00 0.03 0.01 -0.04 2.88 2.88 2k1iA1 ASN 16 HB3 -0.00 0.02 0.11 -0.04 2.79 2.88 2k1iA1 ASN 16 HD21 -0.00 0.01 0.00 -0.04 7.03 6.99 2k1iA1 ASN 16 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 2k1iA1 SER 17 H 0.01 0.47 0.48 -0.55 8.46 8.87 2k1iA1 SER 17 HA 0.00 0.13 0.85 -0.75 4.49 4.72 2k1iA1 SER 17 HB2 0.01 0.16 0.03 -0.04 3.95 4.10 2k1iA1 SER 17 HB3 0.01 -0.06 0.02 -0.04 3.93 3.86 2k1iA1 GLY 18 H 0.01 0.31 0.28 -0.55 8.43 8.49 2k1iA1 GLY 18 HA2 0.00 0.08 0.36 -0.51 4.01 3.94 2k1iA1 GLY 18 HA3 0.01 0.06 0.44 -0.51 4.01 4.00 2k1iA1 SER 19 H 0.01 0.26 0.22 -0.55 8.46 8.39 2k1iA1 SER 19 HA 0.02 0.07 1.08 -0.75 4.49 4.91 2k1iA1 SER 19 HB2 0.01 0.01 -0.08 -0.04 3.95 3.85 2k1iA1 SER 19 HB3 0.01 -0.02 0.05 -0.04 3.93 3.93 2k1iA1 CYS 20 H 0.06 1.00 0.35 -0.55 8.50 9.36 2k1iA1 CYS 20 HA 0.01 0.14 0.76 -0.75 4.58 4.74 2k1iA1 CYS 20 HB2 -0.00 -0.00 -0.18 -0.04 2.97 2.75 2k1iA1 CYS 20 HB3 0.00 0.07 -0.11 -0.04 2.97 2.89 2k1iA1 ASN 21 H -0.02 0.20 0.09 -0.55 8.53 8.26 2k1iA1 ASN 21 HA -0.00 0.23 0.97 -0.75 4.76 5.20 2k1iA1 ASN 21 HB2 -0.02 0.03 -0.07 -0.04 2.88 2.77 2k1iA1 ASN 21 HB3 -0.00 0.02 -0.06 -0.04 2.79 2.70 2k1iA1 ASN 21 HD21 -0.01 0.00 0.03 -0.04 7.03 7.01 2k1iA1 ASN 21 HD22 -0.02 0.02 0.06 -0.04 7.74 7.77 2k1iA1 ILE 22 H -0.23 0.53 0.11 -0.55 8.25 8.11 2k1iA1 ILE 22 HA -0.20 0.13 0.90 -0.75 4.18 4.25 2k1iA1 ILE 22 HB -1.19 0.02 -0.00 -0.04 1.89 0.67 2k1iA1 ILE 22 HG12 -0.20 0.06 -0.13 -0.04 1.49 1.18 2k1iA1 ILE 22 HG13 -0.24 -0.14 -0.63 -0.04 1.21 0.16 2k1iA1 ILE 22 HG23 -0.30 0.01 -0.09 -0.04 0.93 0.51 2k1iA1 ILE 22 HD13 -0.29 0.01 -0.13 -0.04 0.88 0.41 2k1iA1 ASN 23 H -0.13 0.20 0.12 -0.55 8.53 8.17 2k1iA1 ASN 23 HA -0.07 0.06 0.33 -0.75 4.76 4.33 2k1iA1 ASN 23 HB2 -0.14 0.18 -0.05 -0.04 2.88 2.83 2k1iA1 ASN 23 HB3 -0.05 0.02 0.24 -0.04 2.79 2.96 2k1iA1 ASN 23 HD21 -0.07 0.02 -0.03 -0.04 7.03 6.91 2k1iA1 ASN 23 HD22 -0.09 0.03 -0.07 -0.04 7.74 7.57 2k1iA1 GLY 24 H -0.07 0.06 -0.39 -0.55 8.43 7.48 2k1iA1 GLY 24 HA2 -0.02 -0.00 0.23 -0.51 4.01 3.70 2k1iA1 GLY 24 HA3 -0.01 0.11 0.39 -0.51 4.01 3.99 2k1iA1 ARG 25 H -0.03 0.27 -1.11 -0.55 8.46 7.04 2k1iA1 ARG 25 HA 0.08 0.04 0.48 -0.75 4.34 4.18 2k1iA1 ARG 25 HB2 0.15 0.13 0.06 -0.04 1.90 2.20 2k1iA1 ARG 25 HB3 0.31 -0.02 -0.03 -0.04 1.80 2.02 2k1iA1 ARG 25 HG2 0.09 -0.03 0.03 -0.04 1.67 1.72 2k1iA1 ARG 25 HG3 0.05 0.15 0.06 -0.04 1.67 1.89 2k1iA1 ARG 25 HD2 0.16 -0.00 0.02 -0.04 3.22 3.36 2k1iA1 ARG 25 HD3 0.19 -0.04 0.01 -0.04 3.22 3.34 2k1iA1 ILE 26 H 0.11 0.12 0.15 -0.55 8.25 8.09 2k1iA1 ILE 26 HA 0.11 0.09 0.66 -0.75 4.18 4.29 2k1iA1 ILE 26 HB 0.06 -0.02 0.20 -0.04 1.89 2.08 2k1iA1 ILE 26 HG12 0.05 -0.02 0.12 -0.04 1.49 1.59 2k1iA1 ILE 26 HG13 0.03 -0.00 0.04 -0.04 1.21 1.24 2k1iA1 ILE 26 HG23 0.04 0.00 -0.08 -0.04 0.93 0.85 2k1iA1 ILE 26 HD13 0.03 0.02 -0.11 -0.04 0.88 0.78 2k1iA1 PHE 27 H 0.25 0.55 0.45 -0.55 8.34 9.03 2k1iA1 PHE 27 HA -0.02 0.09 0.57 -0.75 4.62 4.51 2k1iA1 PHE 27 HB2 -0.04 0.02 -0.14 -0.04 3.15 2.95 2k1iA1 PHE 27 HB3 -0.06 -0.08 -0.30 -0.04 3.06 2.58 2k1iA1 PHE 27 HD2 -0.05 0.01 -0.72 -0.04 7.28 6.47 2k1iA1 PHE 27 HE2 0.00 0.04 -0.06 -0.04 7.38 7.32 2k1iA1 PHE 27 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 2k1iA1 SER 28 H -0.09 0.44 0.00 -0.55 8.46 8.27 2k1iA1 SER 28 HA 0.02 0.11 0.98 -0.75 4.49 4.84 2k1iA1 SER 28 HB2 -0.04 0.05 0.09 -0.04 3.95 4.02 2k1iA1 SER 28 HB3 -0.04 0.02 0.12 -0.04 3.93 3.99 2k1iA1 LEU 29 H 0.01 0.36 -0.11 -0.55 8.37 8.08 2k1iA1 LEU 29 HA -0.00 0.19 0.58 -0.75 4.35 4.36 2k1iA1 LEU 29 HB2 0.01 -0.00 -0.25 -0.04 1.64 1.35 2k1iA1 LEU 29 HB3 0.01 -0.17 -0.21 -0.04 1.64 1.23 2k1iA1 LEU 29 HG 0.01 -0.05 -0.29 -0.04 1.64 1.27 2k1iA1 LEU 29 HD13 0.00 0.06 -0.25 -0.04 0.93 0.71 2k1iA1 LEU 29 HD23 0.00 -0.00 -0.15 -0.04 0.89 0.70 2k1iA1 CYS 30 H 0.01 0.52 0.40 -0.55 8.50 8.88 2k1iA1 CYS 30 HA 0.01 0.02 1.00 -0.75 4.58 4.86 2k1iA1 CYS 30 HB2 0.03 -0.08 -0.03 -0.04 2.97 2.85 2k1iA1 CYS 30 HB3 0.01 0.15 -0.48 -0.04 2.97 2.61 2k1iA1 CYS 31 H 0.01 0.69 0.28 -0.55 8.50 8.94 2k1iA1 CYS 31 HA 0.03 0.18 0.81 -0.75 4.58 4.85 2k1iA1 CYS 31 HB2 0.02 -0.04 -0.27 -0.04 2.97 2.63 2k1iA1 CYS 31 HB3 0.01 -0.01 -0.10 -0.04 2.97 2.84 2k1iA1 ARG 32 H 0.02 0.34 0.07 -0.55 8.46 8.33 2k1iA1 ARG 32 HA 0.01 0.21 0.76 -0.75 4.34 4.56 2k1iA1 ARG 32 HB2 0.01 0.16 -0.02 -0.04 1.90 2.01 2k1iA1 ARG 32 HB3 0.01 -0.03 0.11 -0.04 1.80 1.85 2k1iA1 ARG 32 HG2 0.01 -0.06 0.09 -0.04 1.67 1.67 2k1iA1 ARG 32 HG3 0.00 0.07 0.14 -0.04 1.67 1.84 2k1iA1 ARG 32 HD2 0.00 0.09 0.07 -0.04 3.22 3.35 2k1iA1 ARG 32 HD3 0.00 -0.05 0.04 -0.04 3.22 3.17