============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 19 0.900 8.903 13.549 26.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dmwA1 ILE 3 HA 0.00 -0.01 0.17 -0.75 4.18 3.59 3dmwA1 ILE 3 HB 0.00 -0.03 -0.05 -0.04 1.89 1.77 3dmwA1 ILE 3 HG12 0.00 -0.02 0.02 -0.04 1.49 1.45 3dmwA1 ILE 3 HG13 0.00 -0.02 0.00 -0.04 1.21 1.15 3dmwA1 ILE 3 HG23 0.00 0.03 -0.07 -0.04 0.93 0.85 3dmwA1 ILE 3 HD13 0.00 0.01 0.03 -0.04 0.88 0.87 3dmwA1 GLY 4 H 0.00 0.13 -0.10 -0.55 8.43 7.92 3dmwA1 GLY 4 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 3dmwA1 GLY 4 HA3 0.00 0.11 0.49 -0.51 4.01 4.10 3dmwA1 PRO 5 HA 0.00 0.09 0.35 -0.51 4.44 4.37 3dmwA1 PRO 5 HB2 0.00 0.06 0.06 -0.04 2.28 2.36 3dmwA1 PRO 5 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 3dmwA1 PRO 5 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 3dmwA1 PRO 5 HG3 0.00 0.01 0.04 -0.04 2.03 2.04 3dmwA1 PRO 5 HD2 0.00 0.12 0.14 -0.04 3.68 3.90 3dmwA1 PRO 5 HD3 0.00 0.08 0.15 -0.04 3.65 3.84 3dmwA1 GLY 7 HA2 0.00 -0.06 -0.05 -0.51 4.01 3.39 3dmwA1 GLY 7 HA3 0.00 -0.03 0.26 -0.51 4.01 3.73 3dmwA1 PRO 8 HA 0.00 -0.01 0.51 -0.51 4.44 4.44 3dmwA1 PRO 8 HB2 0.00 0.07 -0.07 -0.04 2.28 2.23 3dmwA1 PRO 8 HB3 0.00 -0.02 0.09 -0.04 2.02 2.04 3dmwA1 PRO 8 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 3dmwA1 PRO 8 HG3 0.00 0.01 0.01 -0.04 2.03 2.01 3dmwA1 PRO 8 HD2 0.00 0.09 0.13 -0.04 3.68 3.86 3dmwA1 PRO 8 HD3 0.00 0.11 0.12 -0.04 3.65 3.84 3dmwA1 ARG 9 H 0.00 0.04 0.17 -0.55 8.46 8.12 3dmwA1 ARG 9 HA 0.00 0.02 0.49 -0.75 4.34 4.09 3dmwA1 ARG 9 HB2 0.00 -0.02 0.14 -0.04 1.90 1.98 3dmwA1 ARG 9 HB3 0.00 -0.05 0.16 -0.04 1.80 1.86 3dmwA1 ARG 9 HG2 0.00 -0.07 -0.00 -0.04 1.67 1.55 3dmwA1 ARG 9 HG3 0.00 0.36 -0.18 -0.04 1.67 1.80 3dmwA1 ARG 9 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 3dmwA1 ARG 9 HD3 0.00 -0.13 0.11 -0.04 3.22 3.16 3dmwA1 GLY 10 H 0.00 0.04 0.15 -0.55 8.43 8.07 3dmwA1 GLY 10 HA2 0.00 0.07 0.37 -0.51 4.01 3.94 3dmwA1 GLY 10 HA3 0.00 0.00 0.34 -0.51 4.01 3.84 3dmwA1 ASN 11 H 0.00 0.06 0.11 -0.55 8.53 8.16 3dmwA1 ASN 11 HA 0.00 0.11 0.55 -0.75 4.76 4.66 3dmwA1 ASN 11 HB2 0.00 -0.03 0.02 -0.04 2.88 2.83 3dmwA1 ASN 11 HB3 0.00 0.07 0.04 -0.04 2.79 2.86 3dmwA1 ASN 11 HD21 0.00 0.01 0.00 -0.04 7.03 7.00 3dmwA1 ASN 11 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 3dmwA1 ARG 12 H 0.00 0.08 0.14 -0.55 8.46 8.13 3dmwA1 ARG 12 HA 0.00 0.01 0.46 -0.75 4.34 4.05 3dmwA1 ARG 12 HB2 0.00 -0.04 0.16 -0.04 1.90 1.97 3dmwA1 ARG 12 HB3 0.00 0.05 0.01 -0.04 1.80 1.83 3dmwA1 ARG 12 HG2 0.00 -0.03 0.07 -0.04 1.67 1.67 3dmwA1 ARG 12 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 3dmwA1 ARG 12 HD2 0.00 0.26 -0.09 -0.04 3.22 3.35 3dmwA1 ARG 12 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 3dmwA1 GLY 13 H 0.00 0.05 0.15 -0.55 8.43 8.08 3dmwA1 GLY 13 HA2 0.00 0.04 0.38 -0.51 4.01 3.92 3dmwA1 GLY 13 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 3dmwA1 GLU 14 H 0.00 0.05 0.14 -0.55 8.60 8.24 3dmwA1 GLU 14 HA 0.00 0.06 0.52 -0.75 4.29 4.12 3dmwA1 GLU 14 HB2 0.00 0.05 0.06 -0.04 2.09 2.16 3dmwA1 GLU 14 HB3 0.00 -0.02 0.10 -0.04 1.99 2.04 3dmwA1 GLU 14 HG2 0.00 -0.08 0.08 -0.04 2.34 2.29 3dmwA1 GLU 14 HG3 0.00 0.07 -0.20 -0.04 2.34 2.17 3dmwA1 ARG 15 H 0.00 0.07 0.16 -0.55 8.46 8.14 3dmwA1 ARG 15 HA 0.00 0.03 0.48 -0.75 4.34 4.09 3dmwA1 ARG 15 HB2 0.00 -0.03 0.09 -0.04 1.90 1.92 3dmwA1 ARG 15 HB3 0.00 -0.02 0.13 -0.04 1.80 1.86 3dmwA1 ARG 15 HG2 0.00 -0.10 0.06 -0.04 1.67 1.59 3dmwA1 ARG 15 HG3 0.00 0.34 -0.30 -0.04 1.67 1.67 3dmwA1 ARG 15 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 3dmwA1 ARG 15 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 3dmwA1 GLY 16 H 0.00 0.04 0.13 -0.55 8.43 8.06 3dmwA1 GLY 16 HA2 0.00 0.03 0.33 -0.51 4.01 3.86 3dmwA1 GLY 16 HA3 0.00 0.02 0.32 -0.51 4.01 3.85 3dmwA1 SER 17 H 0.00 0.05 0.14 -0.55 8.46 8.11 3dmwA1 SER 17 HA 0.00 0.05 0.56 -0.75 4.49 4.35 3dmwA1 SER 17 HB2 0.00 0.12 0.00 -0.04 3.95 4.04 3dmwA1 SER 17 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 3dmwA1 GLU 18 H 0.00 0.07 0.16 -0.55 8.60 8.29 3dmwA1 GLU 18 HA 0.00 0.02 0.44 -0.75 4.29 4.00 3dmwA1 GLU 18 HB2 0.00 0.04 0.05 -0.04 2.09 2.14 3dmwA1 GLU 18 HB3 0.00 -0.00 0.10 -0.04 1.99 2.05 3dmwA1 GLU 18 HG2 0.00 -0.04 0.13 -0.04 2.34 2.39 3dmwA1 GLU 18 HG3 0.00 0.00 0.05 -0.04 2.34 2.35 3dmwA1 GLY 19 H 0.00 0.04 0.15 -0.55 8.43 8.08 3dmwA1 GLY 19 HA2 0.00 0.02 0.35 -0.51 4.01 3.88 3dmwA1 GLY 19 HA3 0.01 0.03 0.34 -0.51 4.01 3.87 3dmwA1 SER 20 H 0.01 0.05 0.09 -0.55 8.46 8.06 3dmwA1 SER 20 HA 0.01 0.18 0.40 -0.75 4.49 4.32 3dmwA1 SER 20 HB2 0.01 -0.03 0.09 -0.04 3.95 3.99 3dmwA1 SER 20 HB3 0.02 0.07 0.07 -0.04 3.93 4.05 3dmwA1 GLY 22 HA2 0.04 -0.11 0.03 -0.51 4.01 3.46 3dmwA1 GLY 22 HA3 0.03 -0.00 0.27 -0.51 4.01 3.80 3dmwA1 HIS 23 H 0.13 0.02 0.02 -0.55 8.41 8.03 3dmwA1 HIS 23 HA 0.00 0.10 0.34 -0.75 4.63 4.32 3dmwA1 HIS 23 HB2 0.00 -0.05 0.07 -0.04 3.26 3.24 3dmwA1 HIS 23 HB3 0.00 0.01 0.08 -0.04 3.20 3.24 3dmwA1 HIS 23 HD2 0.00 0.02 -0.00 -0.04 6.97 6.94 3dmwA1 HIS 23 HE1 0.00 -0.03 0.02 -0.04 7.75 7.69 3dmwA1 GLY 25 HA2 0.03 -0.02 -0.10 -0.51 4.01 3.41 3dmwA1 GLY 25 HA3 0.01 0.00 0.13 -0.51 4.01 3.64 3dmwA1 GLY 28 HA2 0.00 -0.09 0.24 -0.51 4.01 3.65 3dmwA1 GLY 28 HA3 0.00 -0.03 0.18 -0.51 4.01 3.65 3dmwA1 PRO 29 HA 0.00 0.07 0.27 -0.51 4.44 4.28 3dmwA1 PRO 29 HB2 0.00 0.03 0.05 -0.04 2.28 2.32 3dmwA1 PRO 29 HB3 0.00 0.00 0.08 -0.04 2.02 2.06 3dmwA1 PRO 29 HG2 0.00 -0.01 0.05 -0.04 2.03 2.04 3dmwA1 PRO 29 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 3dmwA1 PRO 29 HD2 0.00 0.09 0.12 -0.04 3.68 3.86 3dmwA1 PRO 29 HD3 0.00 0.09 0.17 -0.04 3.65 3.87 3dmwA1 GLY 31 HA2 0.00 -0.08 0.03 -0.51 4.01 3.45 3dmwA1 GLY 31 HA3 0.00 -0.04 0.25 -0.51 4.01 3.70 3dmwA1 PRO 32 HA 0.00 0.09 0.29 -0.51 4.44 4.31 3dmwA1 PRO 32 HB2 0.00 0.04 0.08 -0.04 2.28 2.36 3dmwA1 PRO 32 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 3dmwA1 PRO 32 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 3dmwA1 PRO 32 HG3 0.00 -0.02 0.03 -0.04 2.03 2.00 3dmwA1 PRO 32 HD2 0.00 0.11 0.13 -0.04 3.68 3.88 3dmwA1 PRO 32 HD3 0.00 0.08 0.09 -0.04 3.65 3.78 3dmwA1 GLY 34 HA2 0.00 -0.09 0.06 -0.51 4.01 3.48 3dmwA1 GLY 34 HA3 0.00 -0.02 0.26 -0.51 4.01 3.74 3dmwA1 ALA 35 H 0.00 0.02 0.03 -0.55 8.40 7.91 3dmwA1 ALA 35 HA 0.00 0.09 0.31 -0.75 4.34 3.98 3dmwA1 ALA 35 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 3dmwA1 GLY 37 HA2 0.00 -0.06 0.01 -0.51 4.01 3.45 3dmwA1 GLY 37 HA3 0.00 -0.04 0.29 -0.51 4.01 3.75 3dmwA1 PRO 38 HA 0.00 0.04 0.54 -0.51 4.44 4.52 3dmwA1 PRO 38 HB2 0.00 0.19 -0.04 -0.04 2.28 2.39 3dmwA1 PRO 38 HB3 0.00 -0.08 0.11 -0.04 2.02 2.01 3dmwA1 PRO 38 HG2 0.00 0.00 0.03 -0.04 2.03 2.02 3dmwA1 PRO 38 HG3 0.00 0.01 -0.02 -0.04 2.03 1.98 3dmwA1 PRO 38 HD2 0.00 0.09 0.12 -0.04 3.68 3.85 3dmwA1 PRO 38 HD3 0.00 0.13 0.11 -0.04 3.65 3.84 3dmwA1 CYS 39 H 0.00 0.04 0.06 -0.55 8.50 8.05 3dmwA1 CYS 39 HA 0.00 0.21 0.42 -0.75 4.58 4.46 3dmwA1 CYS 39 HB2 0.00 -0.03 0.11 -0.04 2.97 3.01 3dmwA1 CYS 39 HB3 0.00 0.00 0.07 -0.04 2.97 3.01