============================================================================= 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 22.512 7.636 -9.101 -99.200 -91.000 PHE 9 1.000 12.377 11.741 -6.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dg2A4 GLY 1 HA2 0.03 -0.06 0.20 -0.51 4.01 3.67 1dg2A4 GLY 1 HA3 0.03 0.01 0.15 -0.51 4.01 3.69 1dg2A4 CYS 2 H 0.06 0.14 0.08 -0.55 8.50 8.23 1dg2A4 CYS 2 HA 0.15 0.12 0.47 -0.75 4.58 4.56 1dg2A4 CYS 2 HB2 0.06 0.04 0.08 -0.04 2.97 3.11 1dg2A4 CYS 2 HB3 0.06 -0.04 0.10 -0.04 2.97 3.04 1dg2A4 CYS 3 H 0.10 0.05 -0.01 -0.55 8.50 8.09 1dg2A4 CYS 3 HA 0.35 0.13 0.43 -0.75 4.58 4.74 1dg2A4 CYS 3 HB2 0.11 -0.04 0.01 -0.04 2.97 3.01 1dg2A4 CYS 3 HB3 0.21 0.09 0.04 -0.04 2.97 3.27 1dg2A4 SER 4 H 0.11 -0.03 -0.54 -0.55 8.46 7.44 1dg2A4 SER 4 HA 0.02 0.14 0.62 -0.75 4.49 4.52 1dg2A4 SER 4 HB2 0.03 0.01 0.03 -0.04 3.95 3.98 1dg2A4 SER 4 HB3 0.04 -0.04 -0.02 -0.04 3.93 3.87 1dg2A4 TYR 5 H 0.19 0.18 -0.22 -0.55 8.29 7.89 1dg2A4 TYR 5 HA 0.01 0.12 0.62 -0.75 4.56 4.56 1dg2A4 TYR 5 HB2 0.02 0.11 0.12 -0.04 3.06 3.27 1dg2A4 TYR 5 HB3 0.04 -0.00 0.24 -0.04 2.98 3.22 1dg2A4 TYR 5 HD2 0.02 0.02 0.05 -0.04 7.15 7.20 1dg2A4 TYR 5 HE2 0.01 -0.00 0.01 -0.04 6.85 6.83 1dg2A4 PRO 6 HA -0.07 0.09 0.25 -0.51 4.44 4.20 1dg2A4 PRO 6 HB2 -0.14 0.01 0.10 -0.04 2.28 2.21 1dg2A4 PRO 6 HB3 -0.09 0.02 0.07 -0.04 2.02 1.99 1dg2A4 PRO 6 HG2 -0.05 0.01 0.10 -0.04 2.03 2.04 1dg2A4 PRO 6 HG3 -0.08 0.08 0.08 -0.04 2.03 2.07 1dg2A4 PRO 6 HD2 -0.05 0.05 0.23 -0.04 3.68 3.87 1dg2A4 PRO 6 HD3 0.04 0.33 0.32 -0.04 3.65 4.30 1dg2A4 PRO 7 HA -0.08 0.11 0.51 -0.51 4.44 4.47 1dg2A4 PRO 7 HB2 -0.12 0.05 -0.00 -0.04 2.28 2.17 1dg2A4 PRO 7 HB3 -0.14 0.04 0.08 -0.04 2.02 1.96 1dg2A4 PRO 7 HG2 -0.80 0.01 0.04 -0.04 2.03 1.25 1dg2A4 PRO 7 HG3 -0.44 0.06 0.04 -0.04 2.03 1.65 1dg2A4 PRO 7 HD2 -1.12 0.09 -0.08 -0.04 3.68 2.52 1dg2A4 PRO 7 HD3 -0.40 0.13 0.11 -0.04 3.65 3.45 1dg2A4 CYS 8 H -0.16 0.18 -0.12 -0.55 8.50 7.84 1dg2A4 CYS 8 HA 0.04 0.02 0.55 -0.75 4.58 4.44 1dg2A4 CYS 8 HB2 0.23 -0.04 0.11 -0.04 2.97 3.23 1dg2A4 CYS 8 HB3 0.20 0.24 0.19 -0.04 2.97 3.56 1dg2A4 PHE 9 H 0.15 0.38 -0.17 -0.55 8.34 8.14 1dg2A4 PHE 9 HA 0.00 -0.06 0.51 -0.75 4.62 4.33 1dg2A4 PHE 9 HB2 0.00 0.12 0.00 -0.04 3.15 3.24 1dg2A4 PHE 9 HB3 -0.03 0.08 0.08 -0.04 3.06 3.15 1dg2A4 PHE 9 HD2 -0.00 -0.01 -0.04 -0.04 7.28 7.18 1dg2A4 PHE 9 HE2 -0.00 -0.03 -0.02 -0.04 7.38 7.29 1dg2A4 PHE 9 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.23 1dg2A4 ALA 10 H 0.15 0.36 -0.10 -0.55 8.40 8.26 1dg2A4 ALA 10 HA 0.02 0.05 0.41 -0.75 4.34 4.06 1dg2A4 ALA 10 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 1dg2A4 THR 11 H -0.00 0.18 -0.41 -0.55 8.28 7.50 1dg2A4 THR 11 HA -0.02 0.08 0.59 -0.75 4.39 4.29 1dg2A4 THR 11 HB 0.00 -0.00 0.11 -0.04 4.32 4.39 1dg2A4 THR 11 HG23 -0.00 -0.03 -0.03 -0.04 1.22 1.12 1dg2A4 ASN 12 H -0.04 0.38 -0.05 -0.55 8.53 8.27 1dg2A4 ASN 12 HA -0.03 0.08 0.44 -0.75 4.76 4.50 1dg2A4 ASN 12 HB2 -0.01 0.02 0.10 -0.04 2.88 2.95 1dg2A4 ASN 12 HB3 -0.05 0.05 0.15 -0.04 2.79 2.90 1dg2A4 ASN 12 HD21 -0.01 0.06 0.03 -0.04 7.03 7.06 1dg2A4 ASN 12 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.67 1dg2A4 PRO 13 HA -0.08 0.14 0.34 -0.51 4.44 4.33 1dg2A4 PRO 13 HB2 -0.04 -0.04 0.05 -0.04 2.28 2.22 1dg2A4 PRO 13 HB3 -0.04 0.04 0.07 -0.04 2.02 2.05 1dg2A4 PRO 13 HG2 -0.03 -0.00 0.09 -0.04 2.03 2.05 1dg2A4 PRO 13 HG3 -0.03 0.09 0.08 -0.04 2.03 2.13 1dg2A4 PRO 13 HD2 -0.03 -0.00 0.23 -0.04 3.68 3.84 1dg2A4 PRO 13 HD3 -0.03 0.36 0.32 -0.04 3.65 4.26 1dg2A4 ASP 14 H -0.05 0.04 -0.18 -0.55 8.40 7.66 1dg2A4 ASP 14 HA -0.05 0.09 0.47 -0.75 4.63 4.40 1dg2A4 ASP 14 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.70 1dg2A4 ASP 14 HB3 -0.03 -0.05 0.03 -0.04 2.70 2.61 1dg2A4 CYS 15 H -0.11 0.03 -0.28 -0.55 8.50 7.60 1dg2A4 CYS 15 HA -0.09 0.02 0.34 -0.75 4.58 4.10 1dg2A4 CYS 15 HB2 -0.18 0.22 0.09 -0.04 2.97 3.05 1dg2A4 CYS 15 HB3 -0.15 0.02 0.06 -0.04 2.97 2.85