============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 3 0.840 23.923 38.568 37.172 -99.200 -91.000 PHE 6 1.000 20.306 40.379 30.365 -99.200 -91.000 HIS 19 0.900 7.529 43.625 9.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xh6B1 THR 5 HA 0.05 0.02 0.21 -0.75 4.39 3.92 1xh6B1 THR 5 HB 0.09 -0.06 0.08 -0.04 4.32 4.39 1xh6B1 THR 5 HG23 0.05 0.04 0.05 -0.04 1.22 1.32 1xh6B1 THR 6 H 0.06 0.16 0.11 -0.55 8.28 8.07 1xh6B1 THR 6 HA 0.06 0.11 0.39 -0.75 4.39 4.19 1xh6B1 THR 6 HB 0.06 -0.02 0.10 -0.04 4.32 4.41 1xh6B1 THR 6 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 1xh6B1 TYR 7 H 0.20 0.08 -0.13 -0.55 8.29 7.89 1xh6B1 TYR 7 HA 0.10 0.09 0.44 -0.75 4.56 4.45 1xh6B1 TYR 7 HB2 0.04 0.03 0.09 -0.04 3.06 3.17 1xh6B1 TYR 7 HB3 0.04 -0.04 0.06 -0.04 2.98 3.00 1xh6B1 TYR 7 HD2 0.06 -0.01 -0.06 -0.04 7.15 7.10 1xh6B1 TYR 7 HE2 0.05 0.03 -0.04 -0.04 6.85 6.85 1xh6B1 ALA 8 H 0.16 0.12 -0.28 -0.55 8.40 7.86 1xh6B1 ALA 8 HA -0.15 0.02 0.34 -0.75 4.34 3.80 1xh6B1 ALA 8 HB3 0.05 0.07 0.06 -0.04 1.41 1.55 1xh6B1 ASP 9 H 0.03 0.46 -0.19 -0.55 8.40 8.15 1xh6B1 ASP 9 HA -0.01 0.05 0.47 -0.75 4.63 4.39 1xh6B1 ASP 9 HB2 0.05 0.08 0.14 -0.04 2.71 2.94 1xh6B1 ASP 9 HB3 0.03 -0.04 0.01 -0.04 2.70 2.66 1xh6B1 PHE 10 H 0.10 0.50 -0.12 -0.55 8.34 8.27 1xh6B1 PHE 10 HA -0.05 0.00 0.46 -0.75 4.62 4.27 1xh6B1 PHE 10 HB2 -0.04 -0.02 0.11 -0.04 3.15 3.16 1xh6B1 PHE 10 HB3 -0.14 0.10 0.19 -0.04 3.06 3.17 1xh6B1 PHE 10 HD2 -0.05 -0.03 -0.02 -0.04 7.28 7.14 1xh6B1 PHE 10 HE2 -0.01 0.03 -0.04 -0.04 7.38 7.32 1xh6B1 PHE 10 HZ -0.01 0.10 0.03 -0.04 7.32 7.40 1xh6B1 ILE 11 H -0.23 0.50 -0.05 -0.55 8.25 7.92 1xh6B1 ILE 11 HA -0.41 0.02 0.33 -0.75 4.18 3.37 1xh6B1 ILE 11 HB -0.35 0.06 0.13 -0.04 1.89 1.69 1xh6B1 ILE 11 HG12 -0.78 0.17 0.08 -0.04 1.49 0.92 1xh6B1 ILE 11 HG13 -0.95 -0.07 -0.02 -0.04 1.21 0.12 1xh6B1 ILE 11 HG23 -0.16 -0.01 -0.06 -0.04 0.93 0.66 1xh6B1 ILE 11 HD13 -0.14 -0.01 -0.02 -0.04 0.88 0.67 1xh6B1 ALA 12 H -0.14 0.37 -0.32 -0.55 8.40 7.76 1xh6B1 ALA 12 HA -0.10 0.07 0.68 -0.75 4.34 4.24 1xh6B1 ALA 12 HB3 -0.06 -0.02 0.09 -0.04 1.41 1.38 1xh6B1 SER 13 H -0.20 0.37 -0.47 -0.55 8.46 7.62 1xh6B1 SER 13 HA -0.07 0.05 0.59 -0.75 4.49 4.31 1xh6B1 SER 13 HB2 -0.04 -0.13 0.15 -0.04 3.95 3.89 1xh6B1 SER 13 HB3 -0.05 0.20 0.19 -0.04 3.93 4.23 1xh6B1 GLY 14 H -0.06 0.13 0.15 -0.55 8.43 8.10 1xh6B1 GLY 14 HA2 -0.08 0.16 0.57 -0.51 4.01 4.16 1xh6B1 GLY 14 HA3 -0.05 0.01 0.37 -0.51 4.01 3.84 1xh6B1 ARG 15 H -0.14 0.15 -0.53 -0.55 8.46 7.39 1xh6B1 ARG 15 HA -0.02 0.20 0.71 -0.75 4.34 4.48 1xh6B1 ARG 15 HB2 0.05 0.01 0.04 -0.04 1.90 1.96 1xh6B1 ARG 15 HB3 0.11 0.04 0.17 -0.04 1.80 2.08 1xh6B1 ARG 15 HG2 0.00 -0.02 -0.29 -0.04 1.67 1.33 1xh6B1 ARG 15 HG3 0.04 -0.02 -0.04 -0.04 1.67 1.61 1xh6B1 ARG 15 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 1xh6B1 ARG 15 HD3 0.06 0.03 0.02 -0.04 3.22 3.28 1xh6B1 THR 16 H -0.18 0.15 -0.19 -0.55 8.28 7.51 1xh6B1 THR 16 HA -0.22 0.17 0.64 -0.75 4.39 4.24 1xh6B1 THR 16 HB -0.31 -0.06 0.08 -0.04 4.32 4.00 1xh6B1 THR 16 HG23 -0.99 -0.01 -0.08 -0.04 1.22 0.10 1xh6B1 GLY 17 H -0.06 -0.00 -0.15 -0.55 8.43 7.68 1xh6B1 GLY 17 HA2 -0.01 0.12 0.63 -0.51 4.01 4.24 1xh6B1 GLY 17 HA3 -0.02 0.01 0.27 -0.51 4.01 3.77 1xh6B1 ARG 18 H 0.00 0.07 0.10 -0.55 8.46 8.07 1xh6B1 ARG 18 HA 0.02 0.05 0.38 -0.75 4.34 4.03 1xh6B1 ARG 18 HB2 0.01 -0.04 0.12 -0.04 1.90 1.95 1xh6B1 ARG 18 HB3 0.01 0.05 -0.06 -0.04 1.80 1.76 1xh6B1 ARG 18 HG2 0.02 0.03 0.03 -0.04 1.67 1.71 1xh6B1 ARG 18 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 1xh6B1 ARG 18 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 1xh6B1 ARG 18 HD3 0.01 0.01 -0.00 -0.04 3.22 3.20 1xh6B1 ARG 19 H 0.02 0.12 0.17 -0.55 8.46 8.21 1xh6B1 ARG 19 HA 0.02 0.12 0.75 -0.75 4.34 4.48 1xh6B1 ARG 19 HB2 0.03 -0.06 0.10 -0.04 1.90 1.93 1xh6B1 ARG 19 HB3 0.03 0.06 0.01 -0.04 1.80 1.85 1xh6B1 ARG 19 HG2 0.04 -0.04 -0.03 -0.04 1.67 1.60 1xh6B1 ARG 19 HG3 0.04 0.22 -0.15 -0.04 1.67 1.74 1xh6B1 ARG 19 HD2 0.05 -0.07 0.00 -0.04 3.22 3.17 1xh6B1 ARG 19 HD3 0.10 0.14 0.02 -0.04 3.22 3.44 1xh6B1 ASN 20 H 0.01 0.14 0.15 -0.55 8.53 8.28 1xh6B1 ASN 20 HA 0.01 0.05 0.71 -0.75 4.76 4.78 1xh6B1 ASN 20 HB2 0.01 -0.01 0.10 -0.04 2.88 2.94 1xh6B1 ASN 20 HB3 0.01 0.08 0.11 -0.04 2.79 2.95 1xh6B1 ASN 20 HD21 0.00 -0.01 0.01 -0.04 7.03 7.00 1xh6B1 ASN 20 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 1xh6B1 ALA 21 H 0.01 0.07 0.14 -0.55 8.40 8.07 1xh6B1 ALA 21 HA 0.02 0.09 0.68 -0.75 4.34 4.37 1xh6B1 ALA 21 HB3 0.00 0.01 0.07 -0.04 1.41 1.46 1xh6B1 ILE 22 H 0.03 0.15 0.16 -0.55 8.25 8.04 1xh6B1 ILE 22 HA 0.05 0.19 0.87 -0.75 4.18 4.53 1xh6B1 ILE 22 HB 0.04 0.03 -0.03 -0.04 1.89 1.88 1xh6B1 ILE 22 HG12 0.03 0.03 -0.01 -0.04 1.49 1.50 1xh6B1 ILE 22 HG13 0.04 -0.06 0.13 -0.04 1.21 1.28 1xh6B1 ILE 22 HG23 0.02 0.02 -0.11 -0.04 0.93 0.83 1xh6B1 ILE 22 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.70 1xh6B1 HIS 23 H 0.11 0.26 0.13 -0.55 8.41 8.36 1xh6B1 HIS 23 HA 0.00 0.11 0.32 -0.75 4.63 4.31 1xh6B1 HIS 23 HB2 0.00 -0.01 -0.02 -0.04 3.26 3.19 1xh6B1 HIS 23 HB3 0.00 0.01 0.01 -0.04 3.20 3.18 1xh6B1 HIS 23 HD2 0.00 -0.02 -0.02 -0.04 6.97 6.88 1xh6B1 HIS 23 HE1 0.00 -0.03 0.04 -0.04 7.75 7.72 1xh6B1 ASP 24 H -0.39 0.13 -0.01 -0.55 8.40 7.58 1xh6B1 ASP 24 HA -0.08 0.26 0.74 -0.75 4.63 4.79 1xh6B1 ASP 24 HB2 -0.09 0.04 0.06 -0.04 2.71 2.69 1xh6B1 ASP 24 HB3 -0.07 0.03 -0.00 -0.04 2.70 2.61