============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 5 0.840 22.427 7.752 -8.931 -99.200 -91.000 PHE 9 1.000 12.311 11.781 -6.920 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg2A12 GLY 1 HA2 0.03 -0.07 0.20 -0.51 4.01 3.66 1dg2A12 GLY 1 HA3 0.03 0.01 0.16 -0.51 4.01 3.70 1dg2A12 CYS 2 H 0.05 0.13 0.08 -0.55 8.50 8.22 1dg2A12 CYS 2 HA 0.13 0.12 0.48 -0.75 4.58 4.57 1dg2A12 CYS 2 HB2 0.05 0.04 0.08 -0.04 2.97 3.10 1dg2A12 CYS 2 HB3 0.05 -0.04 0.09 -0.04 2.97 3.03 1dg2A12 CYS 3 H 0.10 0.05 0.00 -0.55 8.50 8.11 1dg2A12 CYS 3 HA 0.35 0.13 0.41 -0.75 4.58 4.71 1dg2A12 CYS 3 HB2 0.11 -0.04 0.02 -0.04 2.97 3.02 1dg2A12 CYS 3 HB3 0.21 0.09 0.04 -0.04 2.97 3.27 1dg2A12 SER 4 H 0.11 -0.03 -0.48 -0.55 8.46 7.51 1dg2A12 SER 4 HA 0.02 0.14 0.61 -0.75 4.49 4.51 1dg2A12 SER 4 HB2 0.06 0.03 -0.03 -0.04 3.95 3.97 1dg2A12 SER 4 HB3 0.04 0.01 0.02 -0.04 3.93 3.96 1dg2A12 TYR 5 H 0.19 0.15 -0.27 -0.55 8.29 7.82 1dg2A12 TYR 5 HA 0.01 0.12 0.66 -0.75 4.56 4.59 1dg2A12 TYR 5 HB2 0.02 0.08 0.12 -0.04 3.06 3.24 1dg2A12 TYR 5 HB3 0.04 0.03 0.25 -0.04 2.98 3.26 1dg2A12 TYR 5 HD2 0.02 -0.01 0.05 -0.04 7.15 7.16 1dg2A12 TYR 5 HE2 0.01 -0.00 0.01 -0.04 6.85 6.83 1dg2A12 PRO 6 HA -0.07 0.09 0.25 -0.51 4.44 4.19 1dg2A12 PRO 6 HB2 -0.17 0.01 0.08 -0.04 2.28 2.16 1dg2A12 PRO 6 HB3 -0.12 0.02 0.07 -0.04 2.02 1.96 1dg2A12 PRO 6 HG2 -0.11 0.01 0.09 -0.04 2.03 1.98 1dg2A12 PRO 6 HG3 -0.12 0.08 0.06 -0.04 2.03 2.01 1dg2A12 PRO 6 HD2 -0.24 0.05 0.23 -0.04 3.68 3.67 1dg2A12 PRO 6 HD3 -0.04 0.35 0.31 -0.04 3.65 4.22 1dg2A12 PRO 7 HA -0.07 0.09 0.49 -0.51 4.44 4.43 1dg2A12 PRO 7 HB2 -0.10 0.01 0.04 -0.04 2.28 2.20 1dg2A12 PRO 7 HB3 -0.06 0.05 0.06 -0.04 2.02 2.03 1dg2A12 PRO 7 HG2 -0.45 0.05 0.05 -0.04 2.03 1.64 1dg2A12 PRO 7 HG3 -0.22 0.05 0.05 -0.04 2.03 1.87 1dg2A12 PRO 7 HD2 -1.49 0.08 -0.05 -0.04 3.68 2.18 1dg2A12 PRO 7 HD3 -0.47 0.13 0.12 -0.04 3.65 3.38 1dg2A12 CYS 8 H 0.03 0.18 -0.14 -0.55 8.50 8.02 1dg2A12 CYS 8 HA 0.09 0.02 0.52 -0.75 4.58 4.45 1dg2A12 CYS 8 HB2 0.27 -0.04 0.10 -0.04 2.97 3.26 1dg2A12 CYS 8 HB3 0.24 0.25 0.19 -0.04 2.97 3.60 1dg2A12 PHE 9 H 0.17 0.36 -0.16 -0.55 8.34 8.15 1dg2A12 PHE 9 HA 0.01 -0.06 0.52 -0.75 4.62 4.34 1dg2A12 PHE 9 HB2 0.00 0.13 0.01 -0.04 3.15 3.25 1dg2A12 PHE 9 HB3 -0.03 0.06 0.10 -0.04 3.06 3.15 1dg2A12 PHE 9 HD2 -0.00 -0.01 -0.05 -0.04 7.28 7.18 1dg2A12 PHE 9 HE2 -0.00 -0.03 -0.02 -0.04 7.38 7.29 1dg2A12 PHE 9 HZ -0.00 -0.03 -0.01 -0.04 7.32 7.24 1dg2A12 ALA 10 H 0.16 0.42 -0.08 -0.55 8.40 8.35 1dg2A12 ALA 10 HA 0.04 0.04 0.42 -0.75 4.34 4.09 1dg2A12 ALA 10 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 1dg2A12 THR 11 H 0.02 0.16 -0.42 -0.55 8.28 7.48 1dg2A12 THR 11 HA -0.01 0.08 0.59 -0.75 4.39 4.30 1dg2A12 THR 11 HB 0.02 -0.01 0.11 -0.04 4.32 4.41 1dg2A12 THR 11 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.12 1dg2A12 ASN 12 H -0.03 0.41 -0.03 -0.55 8.53 8.34 1dg2A12 ASN 12 HA -0.03 0.08 0.45 -0.75 4.76 4.51 1dg2A12 ASN 12 HB2 -0.00 0.02 0.10 -0.04 2.88 2.95 1dg2A12 ASN 12 HB3 -0.04 0.05 0.16 -0.04 2.79 2.91 1dg2A12 ASN 12 HD21 -0.01 0.06 0.03 -0.04 7.03 7.07 1dg2A12 ASN 12 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.68 1dg2A12 PRO 13 HA -0.08 0.14 0.35 -0.51 4.44 4.34 1dg2A12 PRO 13 HB2 -0.04 -0.04 0.05 -0.04 2.28 2.21 1dg2A12 PRO 13 HB3 -0.04 0.04 0.07 -0.04 2.02 2.05 1dg2A12 PRO 13 HG2 -0.02 -0.00 0.09 -0.04 2.03 2.05 1dg2A12 PRO 13 HG3 -0.03 0.09 0.08 -0.04 2.03 2.13 1dg2A12 PRO 13 HD2 -0.03 -0.00 0.23 -0.04 3.68 3.84 1dg2A12 PRO 13 HD3 -0.03 0.36 0.32 -0.04 3.65 4.26 1dg2A12 ASP 14 H -0.05 0.04 -0.18 -0.55 8.40 7.66 1dg2A12 ASP 14 HA -0.05 0.09 0.47 -0.75 4.63 4.39 1dg2A12 ASP 14 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.70 1dg2A12 ASP 14 HB3 -0.03 -0.05 0.03 -0.04 2.70 2.61 1dg2A12 CYS 15 H -0.11 0.03 -0.27 -0.55 8.50 7.60 1dg2A12 CYS 15 HA -0.11 0.03 0.34 -0.75 4.58 4.09 1dg2A12 CYS 15 HB2 -0.18 0.21 0.08 -0.04 2.97 3.04 1dg2A12 CYS 15 HB3 -0.16 0.02 0.05 -0.04 2.97 2.83