============================================================================= 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 19.327 -8.402 18.316 -99.200 -91.000 PHE 6 1.000 20.997 -4.706 11.770 -99.200 -91.000 HIS 19 0.900 23.528 8.068 -9.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xh7B1 THR 5 HA 0.05 0.03 0.19 -0.75 4.39 3.91 1xh7B1 THR 5 HB 0.09 -0.07 0.11 -0.04 4.32 4.40 1xh7B1 THR 5 HG23 0.06 0.04 0.05 -0.04 1.22 1.32 1xh7B1 THR 6 H 0.07 0.14 0.12 -0.55 8.28 8.06 1xh7B1 THR 6 HA 0.05 0.14 0.36 -0.75 4.39 4.18 1xh7B1 THR 6 HB 0.06 -0.03 0.10 -0.04 4.32 4.41 1xh7B1 THR 6 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 1xh7B1 TYR 7 H 0.20 0.07 -0.04 -0.55 8.29 7.97 1xh7B1 TYR 7 HA 0.12 0.10 0.52 -0.75 4.56 4.55 1xh7B1 TYR 7 HB2 0.04 0.03 0.10 -0.04 3.06 3.19 1xh7B1 TYR 7 HB3 0.04 -0.03 0.09 -0.04 2.98 3.03 1xh7B1 TYR 7 HD2 0.06 -0.01 -0.04 -0.04 7.15 7.12 1xh7B1 TYR 7 HE2 0.06 0.03 -0.04 -0.04 6.85 6.85 1xh7B1 ALA 8 H 0.13 0.11 -0.32 -0.55 8.40 7.77 1xh7B1 ALA 8 HA -0.17 0.03 0.30 -0.75 4.34 3.74 1xh7B1 ALA 8 HB3 0.04 0.07 0.06 -0.04 1.41 1.53 1xh7B1 ASP 9 H 0.02 0.46 -0.19 -0.55 8.40 8.14 1xh7B1 ASP 9 HA -0.01 0.04 0.45 -0.75 4.63 4.35 1xh7B1 ASP 9 HB2 0.05 0.08 0.11 -0.04 2.71 2.92 1xh7B1 ASP 9 HB3 0.03 -0.05 -0.01 -0.04 2.70 2.63 1xh7B1 PHE 10 H 0.10 0.48 -0.15 -0.55 8.34 8.23 1xh7B1 PHE 10 HA -0.05 -0.00 0.51 -0.75 4.62 4.32 1xh7B1 PHE 10 HB2 -0.03 -0.02 0.11 -0.04 3.15 3.16 1xh7B1 PHE 10 HB3 -0.12 0.08 0.21 -0.04 3.06 3.19 1xh7B1 PHE 10 HD2 -0.04 -0.03 -0.02 -0.04 7.28 7.14 1xh7B1 PHE 10 HE2 -0.00 0.04 -0.06 -0.04 7.38 7.32 1xh7B1 PHE 10 HZ -0.00 0.10 0.02 -0.04 7.32 7.40 1xh7B1 ILE 11 H -0.22 0.58 -0.06 -0.55 8.25 8.01 1xh7B1 ILE 11 HA -0.41 0.01 0.31 -0.75 4.18 3.34 1xh7B1 ILE 11 HB -0.31 0.07 0.11 -0.04 1.89 1.72 1xh7B1 ILE 11 HG12 -0.90 0.16 0.03 -0.04 1.49 0.73 1xh7B1 ILE 11 HG13 -0.62 -0.07 -0.03 -0.04 1.21 0.45 1xh7B1 ILE 11 HG23 -0.15 -0.01 -0.06 -0.04 0.93 0.66 1xh7B1 ILE 11 HD13 -0.12 -0.02 -0.03 -0.04 0.88 0.66 1xh7B1 ALA 12 H -0.14 0.35 -0.31 -0.55 8.40 7.76 1xh7B1 ALA 12 HA -0.10 0.06 0.66 -0.75 4.34 4.21 1xh7B1 ALA 12 HB3 -0.06 -0.02 0.08 -0.04 1.41 1.37 1xh7B1 SER 13 H -0.18 0.32 -0.39 -0.55 8.46 7.67 1xh7B1 SER 13 HA -0.06 0.04 0.63 -0.75 4.49 4.34 1xh7B1 SER 13 HB2 -0.03 -0.12 0.15 -0.04 3.95 3.91 1xh7B1 SER 13 HB3 -0.04 0.20 0.21 -0.04 3.93 4.25 1xh7B1 GLY 14 H -0.05 0.13 0.14 -0.55 8.43 8.09 1xh7B1 GLY 14 HA2 -0.08 0.18 0.66 -0.51 4.01 4.26 1xh7B1 GLY 14 HA3 -0.04 0.01 0.39 -0.51 4.01 3.85 1xh7B1 ARG 15 H -0.13 0.16 -0.47 -0.55 8.46 7.47 1xh7B1 ARG 15 HA -0.01 0.21 0.71 -0.75 4.34 4.49 1xh7B1 ARG 15 HB2 0.06 0.01 0.05 -0.04 1.90 1.97 1xh7B1 ARG 15 HB3 0.10 0.03 0.15 -0.04 1.80 2.04 1xh7B1 ARG 15 HG2 0.00 0.04 -0.39 -0.04 1.67 1.28 1xh7B1 ARG 15 HG3 0.02 -0.04 -0.07 -0.04 1.67 1.55 1xh7B1 ARG 15 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 1xh7B1 ARG 15 HD3 0.05 0.02 0.01 -0.04 3.22 3.26 1xh7B1 THR 16 H -0.20 0.14 -0.22 -0.55 8.28 7.45 1xh7B1 THR 16 HA -0.12 0.18 0.79 -0.75 4.39 4.48 1xh7B1 THR 16 HB -0.30 -0.05 0.06 -0.04 4.32 3.99 1xh7B1 THR 16 HG23 -1.06 -0.02 -0.09 -0.04 1.22 0.01 1xh7B1 GLY 17 H -0.06 0.02 -0.13 -0.55 8.43 7.71 1xh7B1 GLY 17 HA2 -0.01 0.07 0.59 -0.51 4.01 4.15 1xh7B1 GLY 17 HA3 -0.02 0.02 0.29 -0.51 4.01 3.80 1xh7B1 ARG 18 H 0.01 0.05 0.10 -0.55 8.46 8.05 1xh7B1 ARG 18 HA 0.02 0.07 0.43 -0.75 4.34 4.11 1xh7B1 ARG 18 HB2 0.01 -0.04 0.08 -0.04 1.90 1.90 1xh7B1 ARG 18 HB3 0.01 0.06 -0.04 -0.04 1.80 1.79 1xh7B1 ARG 18 HG2 0.02 0.03 0.04 -0.04 1.67 1.72 1xh7B1 ARG 18 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 1xh7B1 ARG 18 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1xh7B1 ARG 18 HD3 0.01 0.01 -0.00 -0.04 3.22 3.20 1xh7B1 ARG 19 H 0.02 0.14 0.15 -0.55 8.46 8.22 1xh7B1 ARG 19 HA 0.02 0.11 0.78 -0.75 4.34 4.50 1xh7B1 ARG 19 HB2 0.03 -0.06 0.11 -0.04 1.90 1.94 1xh7B1 ARG 19 HB3 0.03 0.05 0.02 -0.04 1.80 1.85 1xh7B1 ARG 19 HG2 0.04 -0.03 -0.05 -0.04 1.67 1.59 1xh7B1 ARG 19 HG3 0.04 0.20 -0.27 -0.04 1.67 1.60 1xh7B1 ARG 19 HD2 0.06 -0.08 0.00 -0.04 3.22 3.16 1xh7B1 ARG 19 HD3 0.10 0.20 0.01 -0.04 3.22 3.50 1xh7B1 ASN 20 H 0.01 0.15 0.11 -0.55 8.53 8.25 1xh7B1 ASN 20 HA 0.02 0.09 0.80 -0.75 4.76 4.91 1xh7B1 ASN 20 HB2 0.01 0.06 0.02 -0.04 2.88 2.93 1xh7B1 ASN 20 HB3 0.01 -0.01 0.12 -0.04 2.79 2.88 1xh7B1 ASN 20 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 1xh7B1 ASN 20 HD22 0.01 0.01 0.03 -0.04 7.74 7.74 1xh7B1 ALA 21 H 0.02 0.08 0.13 -0.55 8.40 8.08 1xh7B1 ALA 21 HA 0.02 0.11 0.70 -0.75 4.34 4.41 1xh7B1 ALA 21 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1xh7B1 ILE 22 H 0.01 0.08 0.15 -0.55 8.25 7.94 1xh7B1 ILE 22 HA 0.03 0.16 0.70 -0.75 4.18 4.33 1xh7B1 ILE 22 HB 0.01 0.00 0.02 -0.04 1.89 1.88 1xh7B1 ILE 22 HG12 -0.01 0.02 0.04 -0.04 1.49 1.50 1xh7B1 ILE 22 HG13 -0.02 -0.03 -0.02 -0.04 1.21 1.10 1xh7B1 ILE 22 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 1xh7B1 ILE 22 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 1xh7B1 HIS 23 H 0.09 0.33 0.17 -0.55 8.41 8.46 1xh7B1 HIS 23 HA 0.00 0.06 0.10 -0.75 4.63 4.04 1xh7B1 HIS 23 HB2 0.00 0.07 0.01 -0.04 3.26 3.31 1xh7B1 HIS 23 HB3 0.00 0.00 -0.01 -0.04 3.20 3.15 1xh7B1 HIS 23 HD2 0.00 0.03 0.05 -0.04 6.97 7.01 1xh7B1 HIS 23 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 1xh7B1 ASP 24 H -0.09 0.16 -0.00 -0.55 8.40 7.93 1xh7B1 ASP 24 HA 0.04 0.12 0.32 -0.75 4.63 4.36 1xh7B1 ASP 24 HB2 0.05 0.04 0.06 -0.04 2.71 2.83 1xh7B1 ASP 24 HB3 -0.00 0.03 0.06 -0.04 2.70 2.75