============================================================================= 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 -0.394 37.988 11.632 -99.200 -91.000 PHE 6 1.000 -2.260 31.263 15.011 -99.200 -91.000 HIS 19 0.900 -5.296 13.474 28.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xh4B1 THR 5 HA 0.04 0.02 0.19 -0.75 4.39 3.89 1xh4B1 THR 5 HB 0.10 -0.11 0.10 -0.04 4.32 4.36 1xh4B1 THR 5 HG23 0.06 0.04 0.05 -0.04 1.22 1.33 1xh4B1 THR 6 H 0.06 0.15 0.11 -0.55 8.28 8.05 1xh4B1 THR 6 HA 0.05 0.14 0.51 -0.75 4.39 4.33 1xh4B1 THR 6 HB 0.06 -0.04 0.13 -0.04 4.32 4.43 1xh4B1 THR 6 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 1xh4B1 TYR 7 H 0.19 0.09 -0.05 -0.55 8.29 7.96 1xh4B1 TYR 7 HA 0.09 0.10 0.36 -0.75 4.56 4.35 1xh4B1 TYR 7 HB2 0.03 0.03 0.09 -0.04 3.06 3.18 1xh4B1 TYR 7 HB3 0.03 -0.03 0.10 -0.04 2.98 3.05 1xh4B1 TYR 7 HD2 0.07 -0.01 -0.03 -0.04 7.15 7.14 1xh4B1 TYR 7 HE2 0.06 0.03 -0.04 -0.04 6.85 6.86 1xh4B1 ALA 8 H 0.10 0.09 -0.30 -0.55 8.40 7.74 1xh4B1 ALA 8 HA -0.29 0.01 0.22 -0.75 4.34 3.54 1xh4B1 ALA 8 HB3 0.01 0.06 0.04 -0.04 1.41 1.48 1xh4B1 ASP 9 H 0.01 0.39 -0.37 -0.55 8.40 7.88 1xh4B1 ASP 9 HA -0.02 0.03 0.43 -0.75 4.63 4.32 1xh4B1 ASP 9 HB2 0.04 0.07 0.19 -0.04 2.71 2.97 1xh4B1 ASP 9 HB3 0.03 -0.06 0.01 -0.04 2.70 2.64 1xh4B1 PHE 10 H 0.11 0.53 -0.05 -0.55 8.34 8.38 1xh4B1 PHE 10 HA -0.05 -0.02 0.43 -0.75 4.62 4.23 1xh4B1 PHE 10 HB2 -0.02 -0.03 0.11 -0.04 3.15 3.17 1xh4B1 PHE 10 HB3 -0.10 0.12 0.20 -0.04 3.06 3.23 1xh4B1 PHE 10 HD2 -0.02 -0.03 -0.03 -0.04 7.28 7.16 1xh4B1 PHE 10 HE2 0.01 0.03 -0.05 -0.04 7.38 7.33 1xh4B1 PHE 10 HZ 0.01 0.09 0.01 -0.04 7.32 7.38 1xh4B1 ILE 11 H -0.23 0.49 -0.04 -0.55 8.25 7.92 1xh4B1 ILE 11 HA -0.37 0.02 0.35 -0.75 4.18 3.42 1xh4B1 ILE 11 HB -0.37 0.03 0.08 -0.04 1.89 1.60 1xh4B1 ILE 11 HG12 -0.81 0.09 0.03 -0.04 1.49 0.76 1xh4B1 ILE 11 HG13 -0.65 -0.05 -0.02 -0.04 1.21 0.45 1xh4B1 ILE 11 HG23 -0.15 -0.01 -0.05 -0.04 0.93 0.69 1xh4B1 ILE 11 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.76 1xh4B1 ALA 12 H -0.14 0.39 -0.37 -0.55 8.40 7.73 1xh4B1 ALA 12 HA -0.10 0.05 0.63 -0.75 4.34 4.17 1xh4B1 ALA 12 HB3 -0.06 -0.02 0.10 -0.04 1.41 1.39 1xh4B1 SER 13 H -0.17 0.39 -0.35 -0.55 8.46 7.78 1xh4B1 SER 13 HA -0.07 0.03 0.60 -0.75 4.49 4.30 1xh4B1 SER 13 HB2 -0.03 -0.10 0.14 -0.04 3.95 3.91 1xh4B1 SER 13 HB3 -0.05 0.19 0.20 -0.04 3.93 4.23 1xh4B1 GLY 14 H -0.05 0.12 0.15 -0.55 8.43 8.10 1xh4B1 GLY 14 HA2 -0.08 0.15 0.60 -0.51 4.01 4.18 1xh4B1 GLY 14 HA3 -0.05 0.01 0.40 -0.51 4.01 3.86 1xh4B1 ARG 15 H -0.16 0.21 -0.56 -0.55 8.46 7.40 1xh4B1 ARG 15 HA -0.03 0.22 0.73 -0.75 4.34 4.51 1xh4B1 ARG 15 HB2 0.02 -0.00 0.00 -0.04 1.90 1.88 1xh4B1 ARG 15 HB3 0.10 0.03 0.14 -0.04 1.80 2.02 1xh4B1 ARG 15 HG2 -0.01 0.02 -0.42 -0.04 1.67 1.22 1xh4B1 ARG 15 HG3 0.02 -0.03 -0.07 -0.04 1.67 1.55 1xh4B1 ARG 15 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.18 1xh4B1 ARG 15 HD3 0.05 0.03 0.02 -0.04 3.22 3.27 1xh4B1 THR 16 H -0.20 0.16 -0.13 -0.55 8.28 7.56 1xh4B1 THR 16 HA -0.19 0.15 0.70 -0.75 4.39 4.29 1xh4B1 THR 16 HB -0.28 -0.05 0.08 -0.04 4.32 4.02 1xh4B1 THR 16 HG23 -1.04 -0.03 -0.09 -0.04 1.22 0.02 1xh4B1 GLY 17 H -0.07 0.01 -0.13 -0.55 8.43 7.70 1xh4B1 GLY 17 HA2 -0.01 0.09 0.65 -0.51 4.01 4.23 1xh4B1 GLY 17 HA3 -0.02 0.03 0.27 -0.51 4.01 3.78 1xh4B1 ARG 18 H 0.01 0.06 0.09 -0.55 8.46 8.06 1xh4B1 ARG 18 HA 0.02 0.02 0.35 -0.75 4.34 3.98 1xh4B1 ARG 18 HB2 0.01 -0.04 0.09 -0.04 1.90 1.92 1xh4B1 ARG 18 HB3 0.01 0.06 -0.11 -0.04 1.80 1.72 1xh4B1 ARG 18 HG2 0.02 0.03 0.04 -0.04 1.67 1.72 1xh4B1 ARG 18 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 1xh4B1 ARG 18 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 1xh4B1 ARG 18 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1xh4B1 ARG 19 H 0.03 0.10 0.17 -0.55 8.46 8.21 1xh4B1 ARG 19 HA 0.02 0.13 0.80 -0.75 4.34 4.53 1xh4B1 ARG 19 HB2 0.03 -0.07 0.10 -0.04 1.90 1.92 1xh4B1 ARG 19 HB3 0.02 0.05 0.00 -0.04 1.80 1.83 1xh4B1 ARG 19 HG2 0.04 -0.01 -0.03 -0.04 1.67 1.62 1xh4B1 ARG 19 HG3 0.04 0.22 -0.13 -0.04 1.67 1.76 1xh4B1 ARG 19 HD2 0.05 -0.07 0.00 -0.04 3.22 3.17 1xh4B1 ARG 19 HD3 0.10 0.15 0.02 -0.04 3.22 3.44 1xh4B1 ASN 20 H 0.01 0.17 0.14 -0.55 8.53 8.30 1xh4B1 ASN 20 HA 0.02 0.08 0.76 -0.75 4.76 4.87 1xh4B1 ASN 20 HB2 0.00 -0.00 0.02 -0.04 2.88 2.86 1xh4B1 ASN 20 HB3 0.02 0.07 0.05 -0.04 2.79 2.89 1xh4B1 ASN 20 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.99 1xh4B1 ASN 20 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 1xh4B1 ALA 21 H 0.04 0.08 0.14 -0.55 8.40 8.11 1xh4B1 ALA 21 HA 0.02 0.06 0.62 -0.75 4.34 4.29 1xh4B1 ALA 21 HB3 0.06 0.03 0.11 -0.04 1.41 1.56 1xh4B1 ILE 22 H -0.01 0.08 0.16 -0.55 8.25 7.94 1xh4B1 ILE 22 HA -0.21 0.19 0.79 -0.75 4.18 4.20 1xh4B1 ILE 22 HB -0.11 0.00 0.13 -0.04 1.89 1.87 1xh4B1 ILE 22 HG12 -0.01 -0.04 0.05 -0.04 1.49 1.45 1xh4B1 ILE 22 HG13 -0.02 -0.00 -0.35 -0.04 1.21 0.80 1xh4B1 ILE 22 HG23 -0.05 0.02 0.02 -0.04 0.93 0.87 1xh4B1 ILE 22 HD13 -0.02 0.00 -0.03 -0.04 0.88 0.80 1xh4B1 HIS 23 H -0.38 0.29 0.16 -0.55 8.41 7.93 1xh4B1 HIS 23 HA 0.00 0.04 0.41 -0.75 4.63 4.33 1xh4B1 HIS 23 HB2 0.00 -0.08 0.09 -0.04 3.26 3.23 1xh4B1 HIS 23 HB3 0.00 0.12 -0.07 -0.04 3.20 3.21 1xh4B1 HIS 23 HD2 0.00 0.03 -0.36 -0.04 6.97 6.60 1xh4B1 HIS 23 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.62 1xh4B1 ASP 24 H 0.13 0.10 0.04 -0.55 8.40 8.12 1xh4B1 ASP 24 HA 0.06 0.14 0.42 -0.75 4.63 4.50 1xh4B1 ASP 24 HB2 0.04 0.04 0.07 -0.04 2.71 2.81 1xh4B1 ASP 24 HB3 0.04 0.02 0.08 -0.04 2.70 2.80