============================================================================= 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 19.630 -8.256 18.194 -99.200 -91.000 PHE 6 1.000 21.516 -4.700 11.788 -99.200 -91.000 HIS 19 0.900 22.696 10.129 -6.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sveB1 THR 5 HA 0.04 0.04 0.19 -0.75 4.39 3.91 1sveB1 THR 5 HB 0.08 -0.13 0.13 -0.04 4.32 4.37 1sveB1 THR 5 HG23 0.05 0.04 0.05 -0.04 1.22 1.32 1sveB1 THR 6 H 0.07 0.14 0.14 -0.55 8.28 8.08 1sveB1 THR 6 HA 0.06 0.15 0.31 -0.75 4.39 4.15 1sveB1 THR 6 HB 0.06 -0.01 0.08 -0.04 4.32 4.41 1sveB1 THR 6 HG23 0.04 0.02 0.00 -0.04 1.22 1.24 1sveB1 TYR 7 H 0.19 0.06 -0.04 -0.55 8.29 7.95 1sveB1 TYR 7 HA 0.11 0.13 0.53 -0.75 4.56 4.57 1sveB1 TYR 7 HB2 0.03 0.04 0.09 -0.04 3.06 3.19 1sveB1 TYR 7 HB3 0.04 -0.03 0.11 -0.04 2.98 3.05 1sveB1 TYR 7 HD2 0.07 -0.01 -0.03 -0.04 7.15 7.13 1sveB1 TYR 7 HE2 0.06 0.03 -0.04 -0.04 6.85 6.86 1sveB1 ALA 8 H 0.13 0.09 -0.26 -0.55 8.40 7.81 1sveB1 ALA 8 HA -0.20 0.04 0.34 -0.75 4.34 3.76 1sveB1 ALA 8 HB3 0.03 0.07 0.04 -0.04 1.41 1.50 1sveB1 ASP 9 H 0.02 0.43 -0.23 -0.55 8.40 8.07 1sveB1 ASP 9 HA -0.02 0.05 0.37 -0.75 4.63 4.28 1sveB1 ASP 9 HB2 0.05 0.05 0.10 -0.04 2.71 2.87 1sveB1 ASP 9 HB3 0.03 -0.04 -0.02 -0.04 2.70 2.63 1sveB1 PHE 10 H 0.11 0.37 -0.28 -0.55 8.34 7.99 1sveB1 PHE 10 HA -0.04 0.03 0.55 -0.75 4.62 4.40 1sveB1 PHE 10 HB2 -0.02 -0.02 0.12 -0.04 3.15 3.20 1sveB1 PHE 10 HB3 -0.08 0.10 0.25 -0.04 3.06 3.29 1sveB1 PHE 10 HD2 -0.04 -0.02 -0.02 -0.04 7.28 7.16 1sveB1 PHE 10 HE2 0.00 0.04 -0.05 -0.04 7.38 7.33 1sveB1 PHE 10 HZ 0.00 0.07 0.02 -0.04 7.32 7.38 1sveB1 ILE 11 H -0.20 0.62 0.05 -0.55 8.25 8.17 1sveB1 ILE 11 HA -0.42 0.02 0.48 -0.75 4.18 3.51 1sveB1 ILE 11 HB -0.36 0.06 0.10 -0.04 1.89 1.65 1sveB1 ILE 11 HG12 -0.67 0.11 0.05 -0.04 1.49 0.93 1sveB1 ILE 11 HG13 -0.82 -0.07 -0.03 -0.04 1.21 0.25 1sveB1 ILE 11 HG23 -0.17 -0.01 -0.05 -0.04 0.93 0.65 1sveB1 ILE 11 HD13 -0.09 -0.01 0.00 -0.04 0.88 0.75 1sveB1 ALA 12 H -0.15 0.30 -0.41 -0.55 8.40 7.59 1sveB1 ALA 12 HA -0.11 0.10 0.76 -0.75 4.34 4.33 1sveB1 ALA 12 HB3 -0.07 -0.03 0.07 -0.04 1.41 1.35 1sveB1 SER 13 H -0.21 0.30 -0.38 -0.55 8.46 7.63 1sveB1 SER 13 HA -0.07 0.05 0.64 -0.75 4.49 4.35 1sveB1 SER 13 HB2 -0.04 -0.10 0.15 -0.04 3.95 3.91 1sveB1 SER 13 HB3 -0.07 0.20 0.26 -0.04 3.93 4.27 1sveB1 GLY 14 H -0.06 0.12 0.13 -0.55 8.43 8.08 1sveB1 GLY 14 HA2 -0.08 0.16 0.49 -0.51 4.01 4.07 1sveB1 GLY 14 HA3 -0.05 0.01 0.39 -0.51 4.01 3.85 1sveB1 ARG 15 H -0.16 0.25 -0.56 -0.55 8.46 7.44 1sveB1 ARG 15 HA -0.03 0.20 0.73 -0.75 4.34 4.49 1sveB1 ARG 15 HB2 0.02 0.01 -0.01 -0.04 1.90 1.88 1sveB1 ARG 15 HB3 0.07 0.04 0.14 -0.04 1.80 2.00 1sveB1 ARG 15 HG2 -0.01 0.10 -0.44 -0.04 1.67 1.27 1sveB1 ARG 15 HG3 0.01 -0.06 -0.12 -0.04 1.67 1.46 1sveB1 ARG 15 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1sveB1 ARG 15 HD3 0.04 0.01 -0.01 -0.04 3.22 3.23 1sveB1 THR 16 H -0.18 0.17 -0.06 -0.55 8.28 7.67 1sveB1 THR 16 HA -0.06 0.16 0.76 -0.75 4.39 4.48 1sveB1 THR 16 HB -0.18 -0.04 0.09 -0.04 4.32 4.15 1sveB1 THR 16 HG23 -0.97 -0.02 -0.06 -0.04 1.22 0.13 1sveB1 GLY 17 H -0.05 0.00 -0.13 -0.55 8.43 7.71 1sveB1 GLY 17 HA2 -0.00 0.08 0.61 -0.51 4.01 4.19 1sveB1 GLY 17 HA3 -0.01 0.04 0.25 -0.51 4.01 3.78 1sveB1 ARG 18 H 0.01 0.06 0.10 -0.55 8.46 8.08 1sveB1 ARG 18 HA 0.02 0.03 0.45 -0.75 4.34 4.09 1sveB1 ARG 18 HB2 0.01 -0.04 0.13 -0.04 1.90 1.96 1sveB1 ARG 18 HB3 0.01 0.04 -0.11 -0.04 1.80 1.70 1sveB1 ARG 18 HG2 0.02 0.03 0.04 -0.04 1.67 1.72 1sveB1 ARG 18 HG3 0.01 -0.02 0.06 -0.04 1.67 1.69 1sveB1 ARG 18 HD2 0.01 -0.02 0.01 -0.04 3.22 3.19 1sveB1 ARG 18 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1sveB1 ARG 19 H 0.02 0.11 0.17 -0.55 8.46 8.22 1sveB1 ARG 19 HA 0.01 0.08 0.56 -0.75 4.34 4.24 1sveB1 ARG 19 HB2 0.03 -0.07 0.12 -0.04 1.90 1.94 1sveB1 ARG 19 HB3 0.02 0.07 -0.02 -0.04 1.80 1.83 1sveB1 ARG 19 HG2 0.03 -0.04 -0.01 -0.04 1.67 1.61 1sveB1 ARG 19 HG3 0.04 0.26 -0.06 -0.04 1.67 1.88 1sveB1 ARG 19 HD2 0.05 -0.06 0.01 -0.04 3.22 3.17 1sveB1 ARG 19 HD3 0.09 0.11 0.03 -0.04 3.22 3.41 1sveB1 ASN 20 H 0.01 0.13 0.16 -0.55 8.53 8.28 1sveB1 ASN 20 HA 0.01 0.04 0.65 -0.75 4.76 4.71 1sveB1 ASN 20 HB2 -0.00 -0.01 0.09 -0.04 2.88 2.92 1sveB1 ASN 20 HB3 0.01 0.09 0.11 -0.04 2.79 2.96 1sveB1 ASN 20 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1sveB1 ASN 20 HD22 -0.00 0.00 0.04 -0.04 7.74 7.74 1sveB1 ALA 21 H 0.02 0.06 0.16 -0.55 8.40 8.09 1sveB1 ALA 21 HA 0.01 0.09 0.67 -0.75 4.34 4.36 1sveB1 ALA 21 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 1sveB1 ILE 22 H -0.00 0.12 0.16 -0.55 8.25 7.98 1sveB1 ILE 22 HA -0.18 0.15 0.71 -0.75 4.18 4.10 1sveB1 ILE 22 HB -0.09 0.05 0.11 -0.04 1.89 1.92 1sveB1 ILE 22 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.42 1sveB1 ILE 22 HG13 -0.01 0.03 -0.19 -0.04 1.21 1.00 1sveB1 ILE 22 HG23 -0.05 0.00 -0.11 -0.04 0.93 0.73 1sveB1 ILE 22 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 1sveB1 HIS 23 H -0.38 0.14 0.02 -0.55 8.41 7.65 1sveB1 HIS 23 HA 0.00 0.04 0.21 -0.75 4.63 4.13 1sveB1 HIS 23 HB2 0.00 0.11 0.06 -0.04 3.26 3.40 1sveB1 HIS 23 HB3 0.00 -0.01 0.05 -0.04 3.20 3.20 1sveB1 HIS 23 HD2 0.00 0.06 0.01 -0.04 6.97 6.99 1sveB1 HIS 23 HE1 0.00 -0.02 -0.08 -0.04 7.75 7.61