============================================================================= 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 2.438 55.231 21.526 -99.200 -91.000 PHE 6 1.000 -0.691 48.472 24.089 -99.200 -91.000 HIS 19 0.900 -7.277 27.023 35.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhaB1 THR 5 HA 0.04 0.03 0.21 -0.75 4.39 3.92 1xhaB1 THR 5 HB 0.09 -0.06 0.09 -0.04 4.32 4.39 1xhaB1 THR 5 HG23 0.06 0.04 0.05 -0.04 1.22 1.32 1xhaB1 THR 6 H 0.06 0.17 0.13 -0.55 8.28 8.09 1xhaB1 THR 6 HA 0.05 0.13 0.36 -0.75 4.39 4.18 1xhaB1 THR 6 HB 0.06 -0.01 0.11 -0.04 4.32 4.44 1xhaB1 THR 6 HG23 0.03 0.02 0.01 -0.04 1.22 1.24 1xhaB1 TYR 7 H 0.19 0.07 -0.15 -0.55 8.29 7.85 1xhaB1 TYR 7 HA 0.10 0.12 0.45 -0.75 4.56 4.47 1xhaB1 TYR 7 HB2 0.03 0.03 0.06 -0.04 3.06 3.14 1xhaB1 TYR 7 HB3 0.03 -0.02 0.05 -0.04 2.98 3.00 1xhaB1 TYR 7 HD2 0.06 -0.00 -0.04 -0.04 7.15 7.13 1xhaB1 TYR 7 HE2 0.06 0.03 -0.03 -0.04 6.85 6.86 1xhaB1 ALA 8 H 0.05 0.17 -0.27 -0.55 8.40 7.79 1xhaB1 ALA 8 HA -0.29 0.08 0.56 -0.75 4.34 3.93 1xhaB1 ALA 8 HB3 -0.01 0.06 0.06 -0.04 1.41 1.47 1xhaB1 ASP 9 H 0.01 0.52 -0.05 -0.55 8.40 8.33 1xhaB1 ASP 9 HA -0.02 0.05 0.43 -0.75 4.63 4.34 1xhaB1 ASP 9 HB2 0.05 0.09 0.11 -0.04 2.71 2.92 1xhaB1 ASP 9 HB3 0.03 -0.03 -0.00 -0.04 2.70 2.66 1xhaB1 PHE 10 H 0.11 0.28 -0.37 -0.55 8.34 7.81 1xhaB1 PHE 10 HA -0.04 0.02 0.37 -0.75 4.62 4.22 1xhaB1 PHE 10 HB2 -0.00 0.02 0.10 -0.04 3.15 3.23 1xhaB1 PHE 10 HB3 -0.06 0.08 0.14 -0.04 3.06 3.18 1xhaB1 PHE 10 HD2 0.01 -0.01 -0.04 -0.04 7.28 7.20 1xhaB1 PHE 10 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 1xhaB1 PHE 10 HZ 0.01 0.13 -0.01 -0.04 7.32 7.41 1xhaB1 ILE 11 H -0.19 0.34 -0.17 -0.55 8.25 7.68 1xhaB1 ILE 11 HA -0.31 0.01 0.31 -0.75 4.18 3.44 1xhaB1 ILE 11 HB -0.34 0.03 0.20 -0.04 1.89 1.74 1xhaB1 ILE 11 HG12 -0.68 0.27 0.17 -0.04 1.49 1.20 1xhaB1 ILE 11 HG13 -0.80 -0.08 0.03 -0.04 1.21 0.31 1xhaB1 ILE 11 HG23 -0.15 -0.02 -0.06 -0.04 0.93 0.67 1xhaB1 ILE 11 HD13 0.03 -0.02 0.00 -0.04 0.88 0.85 1xhaB1 ALA 12 H -0.14 0.52 -0.19 -0.55 8.40 8.04 1xhaB1 ALA 12 HA -0.10 0.08 0.71 -0.75 4.34 4.27 1xhaB1 ALA 12 HB3 -0.07 -0.02 0.08 -0.04 1.41 1.36 1xhaB1 SER 13 H -0.20 0.36 -0.49 -0.55 8.46 7.59 1xhaB1 SER 13 HA -0.08 0.09 0.71 -0.75 4.49 4.46 1xhaB1 SER 13 HB2 -0.06 -0.14 0.17 -0.04 3.95 3.88 1xhaB1 SER 13 HB3 -0.07 0.22 0.15 -0.04 3.93 4.19 1xhaB1 GLY 14 H -0.07 0.13 0.12 -0.55 8.43 8.07 1xhaB1 GLY 14 HA2 -0.09 0.23 0.82 -0.51 4.01 4.46 1xhaB1 GLY 14 HA3 -0.05 0.02 0.37 -0.51 4.01 3.84 1xhaB1 ARG 15 H -0.16 0.15 -0.24 -0.55 8.46 7.66 1xhaB1 ARG 15 HA -0.02 0.23 0.84 -0.75 4.34 4.62 1xhaB1 ARG 15 HB2 0.04 0.01 0.07 -0.04 1.90 1.97 1xhaB1 ARG 15 HB3 0.08 0.04 0.16 -0.04 1.80 2.04 1xhaB1 ARG 15 HG2 -0.00 0.06 -0.35 -0.04 1.67 1.34 1xhaB1 ARG 15 HG3 0.02 -0.04 -0.06 -0.04 1.67 1.55 1xhaB1 ARG 15 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.18 1xhaB1 ARG 15 HD3 0.05 0.02 0.02 -0.04 3.22 3.26 1xhaB1 THR 16 H -0.20 0.14 -0.24 -0.55 8.28 7.42 1xhaB1 THR 16 HA -0.14 0.16 0.70 -0.75 4.39 4.36 1xhaB1 THR 16 HB -0.20 -0.04 0.07 -0.04 4.32 4.11 1xhaB1 THR 16 HG23 -0.91 -0.03 -0.09 -0.04 1.22 0.15 1xhaB1 GLY 17 H -0.06 0.01 -0.21 -0.55 8.43 7.63 1xhaB1 GLY 17 HA2 -0.01 0.07 0.52 -0.51 4.01 4.08 1xhaB1 GLY 17 HA3 -0.02 0.04 0.26 -0.51 4.01 3.78 1xhaB1 ARG 18 H 0.01 0.06 0.10 -0.55 8.46 8.08 1xhaB1 ARG 18 HA 0.02 0.03 0.49 -0.75 4.34 4.13 1xhaB1 ARG 18 HB2 0.01 -0.02 0.15 -0.04 1.90 2.00 1xhaB1 ARG 18 HB3 0.01 -0.01 0.04 -0.04 1.80 1.80 1xhaB1 ARG 18 HG2 0.01 0.05 -0.10 -0.04 1.67 1.58 1xhaB1 ARG 18 HG3 0.01 0.01 0.06 -0.04 1.67 1.71 1xhaB1 ARG 18 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 1xhaB1 ARG 18 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 1xhaB1 ARG 19 H 0.02 0.11 0.17 -0.55 8.46 8.22 1xhaB1 ARG 19 HA 0.02 0.14 0.72 -0.75 4.34 4.47 1xhaB1 ARG 19 HB2 0.03 -0.06 0.07 -0.04 1.90 1.89 1xhaB1 ARG 19 HB3 0.03 0.04 -0.08 -0.04 1.80 1.74 1xhaB1 ARG 19 HG2 0.04 -0.02 -0.05 -0.04 1.67 1.59 1xhaB1 ARG 19 HG3 0.04 0.25 -0.11 -0.04 1.67 1.81 1xhaB1 ARG 19 HD2 0.05 -0.07 -0.01 -0.04 3.22 3.15 1xhaB1 ARG 19 HD3 0.10 0.13 0.02 -0.04 3.22 3.42 1xhaB1 ASN 20 H 0.01 0.17 0.16 -0.55 8.53 8.32 1xhaB1 ASN 20 HA 0.01 0.07 0.79 -0.75 4.76 4.87 1xhaB1 ASN 20 HB2 0.01 -0.03 0.12 -0.04 2.88 2.94 1xhaB1 ASN 20 HB3 0.01 0.16 0.04 -0.04 2.79 2.96 1xhaB1 ASN 20 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 1xhaB1 ASN 20 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 1xhaB1 ALA 21 H 0.01 0.10 0.16 -0.55 8.40 8.11 1xhaB1 ALA 21 HA 0.02 0.07 0.66 -0.75 4.34 4.33 1xhaB1 ALA 21 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 1xhaB1 ILE 22 H 0.03 0.11 0.17 -0.55 8.25 8.01 1xhaB1 ILE 22 HA 0.04 0.23 0.82 -0.75 4.18 4.52 1xhaB1 ILE 22 HB 0.04 -0.12 0.10 -0.04 1.89 1.87 1xhaB1 ILE 22 HG12 0.03 0.07 0.05 -0.04 1.49 1.59 1xhaB1 ILE 22 HG13 0.04 -0.02 0.03 -0.04 1.21 1.23 1xhaB1 ILE 22 HG23 0.02 0.04 -0.07 -0.04 0.93 0.88 1xhaB1 ILE 22 HD13 0.02 -0.04 -0.01 -0.04 0.88 0.81 1xhaB1 HIS 23 H 0.10 0.18 -0.01 -0.55 8.41 8.14 1xhaB1 HIS 23 HA 0.00 0.18 0.52 -0.75 4.63 4.57 1xhaB1 HIS 23 HB2 0.00 0.05 -0.09 -0.04 3.26 3.19 1xhaB1 HIS 23 HB3 0.00 0.00 0.14 -0.04 3.20 3.30 1xhaB1 HIS 23 HD2 0.00 0.02 0.04 -0.04 6.97 6.99 1xhaB1 HIS 23 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 1xhaB1 ASP 24 H 0.03 0.14 -0.16 -0.55 8.40 7.87 1xhaB1 ASP 24 HA -0.01 0.05 0.16 -0.75 4.63 4.08 1xhaB1 ASP 24 HB2 -0.05 0.03 0.07 -0.04 2.71 2.71 1xhaB1 ASP 24 HB3 -0.04 -0.00 -0.02 -0.04 2.70 2.60