============================================================================= 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 23.845 -11.431 31.033 -99.200 -91.000 PHE 6 1.000 20.774 -5.445 31.925 -99.200 -91.000 HIS 19 0.900 22.312 14.442 37.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mvjK1 THR 5 HA 0.04 0.04 0.18 -0.75 4.39 3.90 3mvjK1 THR 5 HB 0.09 -0.13 0.13 -0.04 4.32 4.37 3mvjK1 THR 5 HG23 0.05 0.04 0.06 -0.04 1.22 1.33 3mvjK1 THR 6 H 0.06 0.15 0.11 -0.55 8.28 8.06 3mvjK1 THR 6 HA 0.05 0.14 0.50 -0.75 4.39 4.34 3mvjK1 THR 6 HB 0.06 -0.03 0.14 -0.04 4.32 4.44 3mvjK1 THR 6 HG23 0.04 0.02 -0.05 -0.04 1.22 1.19 3mvjK1 TYR 7 H 0.19 0.07 -0.07 -0.55 8.29 7.94 3mvjK1 TYR 7 HA 0.11 0.11 0.41 -0.75 4.56 4.45 3mvjK1 TYR 7 HB2 0.04 0.01 0.09 -0.04 3.06 3.17 3mvjK1 TYR 7 HB3 0.05 -0.03 0.07 -0.04 2.98 3.02 3mvjK1 TYR 7 HD2 0.07 -0.01 -0.07 -0.04 7.15 7.10 3mvjK1 TYR 7 HE2 0.09 0.03 -0.04 -0.04 6.85 6.89 3mvjK1 ALA 8 H 0.15 0.08 -0.26 -0.55 8.40 7.83 3mvjK1 ALA 8 HA -0.07 0.02 0.30 -0.75 4.34 3.84 3mvjK1 ALA 8 HB3 0.05 0.07 0.06 -0.04 1.41 1.55 3mvjK1 ASP 9 H 0.03 0.52 -0.30 -0.55 8.40 8.10 3mvjK1 ASP 9 HA -0.02 0.02 0.52 -0.75 4.63 4.40 3mvjK1 ASP 9 HB2 0.04 0.09 0.15 -0.04 2.71 2.95 3mvjK1 ASP 9 HB3 0.02 -0.06 0.03 -0.04 2.70 2.65 3mvjK1 PHE 10 H 0.08 0.46 -0.18 -0.55 8.34 8.14 3mvjK1 PHE 10 HA -0.07 -0.03 0.40 -0.75 4.62 4.17 3mvjK1 PHE 10 HB2 -0.06 -0.07 0.11 -0.04 3.15 3.10 3mvjK1 PHE 10 HB3 -0.25 0.13 0.20 -0.04 3.06 3.09 3mvjK1 PHE 10 HD2 -0.12 -0.04 -0.01 -0.04 7.28 7.06 3mvjK1 PHE 10 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 3mvjK1 PHE 10 HZ -0.01 0.16 0.03 -0.04 7.32 7.45 3mvjK1 ILE 11 H -0.28 0.30 -0.26 -0.55 8.25 7.47 3mvjK1 ILE 11 HA -0.54 0.03 0.23 -0.75 4.18 3.15 3mvjK1 ILE 11 HB -0.22 0.07 0.13 -0.04 1.89 1.82 3mvjK1 ILE 11 HG12 -0.81 0.07 -0.02 -0.04 1.49 0.69 3mvjK1 ILE 11 HG13 -0.38 -0.07 -0.04 -0.04 1.21 0.68 3mvjK1 ILE 11 HG23 -0.15 -0.01 -0.10 -0.04 0.93 0.63 3mvjK1 ILE 11 HD13 -0.26 -0.01 -0.04 -0.04 0.88 0.53 3mvjK1 ALA 12 H -0.15 0.36 -0.12 -0.55 8.40 7.95 3mvjK1 ALA 12 HA -0.09 -0.03 0.32 -0.75 4.34 3.78 3mvjK1 ALA 12 HB3 -0.05 -0.02 0.08 -0.04 1.41 1.38 3mvjK1 SER 13 H -0.14 0.34 -0.45 -0.55 8.46 7.66 3mvjK1 SER 13 HA -0.06 -0.03 0.56 -0.75 4.49 4.20 3mvjK1 SER 13 HB2 -0.02 -0.15 0.12 -0.04 3.95 3.86 3mvjK1 SER 13 HB3 -0.02 0.08 0.10 -0.04 3.93 4.05 3mvjK1 GLY 14 H -0.05 0.03 0.13 -0.55 8.43 7.99 3mvjK1 GLY 14 HA2 -0.08 0.09 0.33 -0.51 4.01 3.84 3mvjK1 GLY 14 HA3 -0.05 -0.07 0.36 -0.51 4.01 3.74 3mvjK1 ARG 15 H -0.13 0.13 -0.32 -0.55 8.46 7.59 3mvjK1 ARG 15 HA -0.04 0.06 -0.17 -0.75 4.34 3.43 3mvjK1 ARG 15 HB2 0.09 0.04 0.20 -0.04 1.90 2.19 3mvjK1 ARG 15 HB3 0.03 0.01 0.01 -0.04 1.80 1.81 3mvjK1 ARG 15 HG2 -0.00 -0.06 0.01 -0.04 1.67 1.58 3mvjK1 ARG 15 HG3 0.02 0.01 0.06 -0.04 1.67 1.72 3mvjK1 ARG 15 HD2 0.04 -0.01 0.03 -0.04 3.22 3.24 3mvjK1 ARG 15 HD3 0.06 0.03 0.03 -0.04 3.22 3.29 3mvjK1 THR 16 H -0.11 0.33 0.42 -0.55 8.28 8.37 3mvjK1 THR 16 HA -0.10 0.13 0.56 -0.75 4.39 4.23 3mvjK1 THR 16 HB -0.14 -0.08 0.06 -0.04 4.32 4.12 3mvjK1 THR 16 HG23 -0.55 0.03 -0.14 -0.04 1.22 0.51 3mvjK1 GLY 17 H -0.02 0.01 0.03 -0.55 8.43 7.90 3mvjK1 GLY 17 HA2 0.02 0.13 0.70 -0.51 4.01 4.36 3mvjK1 GLY 17 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 3mvjK1 ARG 18 H 0.02 0.06 0.10 -0.55 8.46 8.09 3mvjK1 ARG 18 HA 0.03 0.03 0.48 -0.75 4.34 4.12 3mvjK1 ARG 18 HB2 0.02 -0.04 0.11 -0.04 1.90 1.94 3mvjK1 ARG 18 HB3 0.02 0.06 -0.05 -0.04 1.80 1.79 3mvjK1 ARG 18 HG2 0.02 0.03 0.06 -0.04 1.67 1.74 3mvjK1 ARG 18 HG3 0.02 -0.02 0.08 -0.04 1.67 1.71 3mvjK1 ARG 18 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 3mvjK1 ARG 18 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 3mvjK1 ARG 19 H 0.03 0.13 0.20 -0.55 8.46 8.27 3mvjK1 ARG 19 HA 0.03 0.09 0.70 -0.75 4.34 4.41 3mvjK1 ARG 19 HB2 0.03 -0.05 0.05 -0.04 1.90 1.90 3mvjK1 ARG 19 HB3 0.04 0.02 0.05 -0.04 1.80 1.87 3mvjK1 ARG 19 HG2 0.05 -0.03 -0.12 -0.04 1.67 1.53 3mvjK1 ARG 19 HG3 0.05 0.20 -0.08 -0.04 1.67 1.80 3mvjK1 ARG 19 HD2 0.06 -0.06 -0.01 -0.04 3.22 3.17 3mvjK1 ARG 19 HD3 0.11 0.14 -0.02 -0.04 3.22 3.41 3mvjK1 ASN 20 H 0.04 0.11 0.11 -0.55 8.53 8.24 3mvjK1 ASN 20 HA 0.05 0.10 0.76 -0.75 4.76 4.92 3mvjK1 ASN 20 HB2 0.06 -0.03 0.04 -0.04 2.88 2.90 3mvjK1 ASN 20 HB3 0.14 0.11 0.04 -0.04 2.79 3.03 3mvjK1 ASN 20 HD21 0.03 0.01 -0.03 -0.04 7.03 7.00 3mvjK1 ASN 20 HD22 0.03 -0.01 -0.00 -0.04 7.74 7.72 3mvjK1 ALA 21 H 0.06 0.13 0.14 -0.55 8.40 8.18 3mvjK1 ALA 21 HA 0.05 0.12 0.72 -0.75 4.34 4.48 3mvjK1 ALA 21 HB3 -0.03 0.02 0.03 -0.04 1.41 1.39 3mvjK1 ILE 22 H 0.07 0.14 0.09 -0.55 8.25 8.00 3mvjK1 ILE 22 HA 0.09 0.07 0.64 -0.75 4.18 4.23 3mvjK1 ILE 22 HB 0.03 -0.03 0.03 -0.04 1.89 1.87 3mvjK1 ILE 22 HG12 0.05 -0.04 0.19 -0.04 1.49 1.64 3mvjK1 ILE 22 HG13 0.03 0.02 0.02 -0.04 1.21 1.25 3mvjK1 ILE 22 HG23 0.03 0.02 -0.02 -0.04 0.93 0.91 3mvjK1 ILE 22 HD13 0.02 0.01 0.03 -0.04 0.88 0.90 3mvjK1 HIS 23 H 0.01 0.26 0.04 -0.55 8.41 8.18 3mvjK1 HIS 23 HA 0.00 0.13 0.44 -0.75 4.63 4.45 3mvjK1 HIS 23 HB2 0.00 -0.01 0.05 -0.04 3.26 3.27 3mvjK1 HIS 23 HB3 0.00 0.04 0.07 -0.04 3.20 3.28 3mvjK1 HIS 23 HD2 0.00 -0.01 0.03 -0.04 6.97 6.94 3mvjK1 HIS 23 HE1 0.00 -0.03 0.08 -0.04 7.75 7.75 3mvjK1 ASP 24 H -0.01 0.09 -0.03 -0.55 8.40 7.90 3mvjK1 ASP 24 HA 0.06 0.16 -0.05 -0.75 4.63 4.05 3mvjK1 ASP 24 HB2 0.03 0.06 -0.00 -0.04 2.71 2.76 3mvjK1 ASP 24 HB3 0.04 0.02 -0.08 -0.04 2.70 2.64