============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dmeA1 PRO 1 HA 0.00 -0.06 0.16 -0.51 4.44 4.03 1dmeA1 PRO 1 HB2 0.00 0.06 -0.16 -0.04 2.28 2.14 1dmeA1 PRO 1 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 1dmeA1 PRO 1 HG2 0.00 -0.01 -0.05 -0.04 2.03 1.93 1dmeA1 PRO 1 HG3 0.00 -0.01 0.00 -0.04 2.03 1.98 1dmeA1 PRO 1 HD2 0.00 -0.02 0.01 -0.04 3.68 3.64 1dmeA1 PRO 1 HD3 0.00 -0.01 0.02 -0.04 3.65 3.62 1dmeA1 GLY 2 H 0.00 0.09 0.08 -0.55 8.43 8.06 1dmeA1 GLY 2 HA2 0.00 0.13 0.67 -0.51 4.01 4.31 1dmeA1 GLY 2 HA3 0.00 -0.01 0.32 -0.51 4.01 3.80 1dmeA1 PRO 3 HA 0.00 0.11 0.36 -0.51 4.44 4.40 1dmeA1 PRO 3 HB2 0.00 -0.21 0.32 -0.04 2.28 2.35 1dmeA1 PRO 3 HB3 0.00 0.08 0.15 -0.04 2.02 2.21 1dmeA1 PRO 3 HG2 0.00 -0.11 -0.05 -0.04 2.03 1.83 1dmeA1 PRO 3 HG3 0.00 0.10 0.08 -0.04 2.03 2.17 1dmeA1 PRO 3 HD2 0.00 0.03 0.10 -0.04 3.68 3.77 1dmeA1 PRO 3 HD3 0.00 0.40 0.30 -0.04 3.65 4.31 1dmeA1 CYS 4 H 0.00 0.11 0.08 -0.55 8.50 8.13 1dmeA1 CYS 4 HA 0.00 0.39 0.87 -0.75 4.58 5.09 1dmeA1 CYS 4 HB2 0.00 0.04 -0.03 -0.04 2.97 2.95 1dmeA1 CYS 4 HB3 0.00 0.19 -0.33 -0.04 2.97 2.79 1dmeA1 CYS 5 H 0.00 -0.00 0.16 -0.55 8.50 8.11 1dmeA1 CYS 5 HA 0.00 0.38 0.71 -0.75 4.58 4.92 1dmeA1 CYS 5 HB2 0.00 -0.17 0.29 -0.04 2.97 3.05 1dmeA1 CYS 5 HB3 0.00 0.02 0.11 -0.04 2.97 3.06 1dmeA1 ASN 6 H 0.00 0.52 -0.35 -0.55 8.53 8.15 1dmeA1 ASN 6 HA 0.00 0.15 0.63 -0.75 4.76 4.78 1dmeA1 ASN 6 HB2 0.00 -0.02 -0.07 -0.04 2.88 2.75 1dmeA1 ASN 6 HB3 0.00 0.06 -0.05 -0.04 2.79 2.76 1dmeA1 ASN 6 HD21 0.00 -0.03 0.08 -0.04 7.03 7.04 1dmeA1 ASN 6 HD22 0.00 0.02 0.04 -0.04 7.74 7.76 1dmeA1 ASP 7 H 0.00 -0.02 -0.01 -0.55 8.40 7.83 1dmeA1 ASP 7 HA 0.00 0.13 0.41 -0.75 4.63 4.42 1dmeA1 ASP 7 HB2 0.00 -0.01 -0.07 -0.04 2.71 2.60 1dmeA1 ASP 7 HB3 0.00 0.01 0.16 -0.04 2.70 2.82 1dmeA1 LYS 8 H 0.00 -0.05 -0.05 -0.55 8.42 7.76 1dmeA1 LYS 8 HA 0.00 0.14 0.55 -0.75 4.32 4.26 1dmeA1 LYS 8 HB2 0.00 0.05 -0.03 -0.04 1.87 1.84 1dmeA1 LYS 8 HB3 0.00 0.07 -0.35 -0.04 1.79 1.47 1dmeA1 LYS 8 HG2 0.00 0.06 0.15 -0.04 1.46 1.63 1dmeA1 LYS 8 HG3 0.00 -0.13 -0.31 -0.04 1.46 0.98 1dmeA1 LYS 8 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 1dmeA1 LYS 8 HD3 0.00 0.09 -0.01 -0.04 1.68 1.71 1dmeA1 LYS 8 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.84 1dmeA1 LYS 8 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 1dmeA1 CYS 9 H 0.00 0.26 0.03 -0.55 8.50 8.24 1dmeA1 CYS 9 HA 0.00 0.04 0.72 -0.75 4.58 4.58 1dmeA1 CYS 9 HB2 0.00 0.06 0.07 -0.04 2.97 3.06 1dmeA1 CYS 9 HB3 0.00 0.07 0.19 -0.04 2.97 3.19 1dmeA1 VAL 10 H 0.00 0.25 0.05 -0.55 8.24 7.99 1dmeA1 VAL 10 HA 0.00 0.25 0.72 -0.75 4.13 4.34 1dmeA1 VAL 10 HB 0.00 -0.34 0.18 -0.04 2.12 1.92 1dmeA1 VAL 10 HG13 0.00 0.07 -0.15 -0.04 0.97 0.85 1dmeA1 VAL 10 HG23 0.00 0.18 -0.45 -0.04 0.95 0.64 1dmeA1 CYS 11 H 0.00 0.12 -0.32 -0.55 8.50 7.76 1dmeA1 CYS 11 HA 0.00 0.20 0.58 -0.75 4.58 4.60 1dmeA1 CYS 11 HB2 0.00 -0.11 0.05 -0.04 2.97 2.87 1dmeA1 CYS 11 HB3 0.00 0.10 -0.06 -0.04 2.97 2.97 1dmeA1 GLN 12 H 0.00 0.01 -0.12 -0.55 8.47 7.82 1dmeA1 GLN 12 HA 0.00 0.10 0.30 -0.75 4.36 4.01 1dmeA1 GLN 12 HB2 0.00 -0.06 0.05 -0.04 2.15 2.10 1dmeA1 GLN 12 HB3 0.00 0.06 -0.06 -0.04 2.02 1.98 1dmeA1 GLN 12 HG2 0.00 0.06 0.06 -0.04 2.40 2.49 1dmeA1 GLN 12 HG3 0.00 -0.05 0.02 -0.04 2.39 2.32 1dmeA1 GLN 12 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 1dmeA1 GLN 12 HE22 0.00 0.02 0.00 -0.04 7.69 7.67 1dmeA1 GLU 13 H 0.00 -0.18 -1.19 -0.55 8.60 6.69 1dmeA1 GLU 13 HA 0.00 0.27 0.87 -0.75 4.29 4.68 1dmeA1 GLU 13 HB2 0.00 0.02 0.09 -0.04 2.09 2.15 1dmeA1 GLU 13 HB3 0.00 0.09 -0.07 -0.04 1.99 1.97 1dmeA1 GLU 13 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.23 1dmeA1 GLU 13 HG3 0.00 0.08 0.01 -0.04 2.34 2.39 1dmeA1 GLY 14 H 0.00 0.01 0.10 -0.55 8.43 8.00 1dmeA1 GLY 14 HA2 0.00 0.14 0.55 -0.51 4.01 4.19 1dmeA1 GLY 14 HA3 0.00 0.05 0.35 -0.51 4.01 3.90 1dmeA1 GLY 15 H 0.00 0.19 0.25 -0.55 8.43 8.32 1dmeA1 GLY 15 HA2 0.00 0.21 0.73 -0.51 4.01 4.43 1dmeA1 GLY 15 HA3 0.00 -0.07 0.37 -0.51 4.01 3.80 1dmeA1 CYS 16 H 0.00 0.20 -0.15 -0.55 8.50 8.00 1dmeA1 CYS 16 HA 0.00 -0.09 0.26 -0.75 4.58 4.00 1dmeA1 CYS 16 HB2 0.00 0.14 -0.04 -0.04 2.97 3.02 1dmeA1 CYS 16 HB3 0.00 -0.04 0.13 -0.04 2.97 3.03 1dmeA1 LYS 17 H 0.00 0.00 0.11 -0.55 8.42 7.98 1dmeA1 LYS 17 HA 0.00 0.27 0.52 -0.75 4.32 4.36 1dmeA1 LYS 17 HB2 0.00 -0.19 -0.30 -0.04 1.87 1.34 1dmeA1 LYS 17 HB3 0.00 -0.11 0.03 -0.04 1.79 1.67 1dmeA1 LYS 17 HG2 0.00 0.22 -0.37 -0.04 1.46 1.27 1dmeA1 LYS 17 HG3 0.00 0.10 -0.11 -0.04 1.46 1.41 1dmeA1 LYS 17 HD2 0.00 -0.16 0.13 -0.04 1.69 1.61 1dmeA1 LYS 17 HD3 0.00 0.22 0.13 -0.04 1.68 1.99 1dmeA1 LYS 17 HE2 0.00 -0.02 0.03 -0.04 2.99 2.95 1dmeA1 LYS 17 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 1dmeA1 ALA 18 H 0.00 0.26 0.03 -0.55 8.40 8.14 1dmeA1 ALA 18 HA 0.00 0.16 0.62 -0.75 4.34 4.37 1dmeA1 ALA 18 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1dmeA1 GLY 19 H 0.00 0.10 -0.89 -0.55 8.43 7.09 1dmeA1 GLY 19 HA2 0.00 0.20 0.46 -0.51 4.01 4.16 1dmeA1 GLY 19 HA3 0.00 0.06 0.28 -0.51 4.01 3.85 1dmeA1 CYS 20 H 0.00 0.26 -0.02 -0.55 8.50 8.19 1dmeA1 CYS 20 HA 0.00 -0.15 0.62 -0.75 4.58 4.29 1dmeA1 CYS 20 HB2 0.00 0.05 0.16 -0.04 2.97 3.14 1dmeA1 CYS 20 HB3 0.00 0.07 0.21 -0.04 2.97 3.20 1dmeA1 GLN 21 H 0.00 0.16 0.28 -0.55 8.47 8.35 1dmeA1 GLN 21 HA 0.00 0.16 0.50 -0.75 4.36 4.26 1dmeA1 GLN 21 HB2 0.00 0.06 0.05 -0.04 2.15 2.21 1dmeA1 GLN 21 HB3 0.00 -0.05 0.15 -0.04 2.02 2.07 1dmeA1 GLN 21 HG2 0.00 -0.01 -0.10 -0.04 2.40 2.25 1dmeA1 GLN 21 HG3 0.00 0.04 -0.01 -0.04 2.39 2.37 1dmeA1 GLN 21 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 1dmeA1 GLN 21 HE22 0.00 0.05 -0.01 -0.04 7.69 7.69 1dmeA1 CYS 22 H 0.00 -0.11 0.03 -0.55 8.50 7.87 1dmeA1 CYS 22 HA 0.00 0.10 0.43 -0.75 4.58 4.35 1dmeA1 CYS 22 HB2 0.00 0.22 0.17 -0.04 2.97 3.32 1dmeA1 CYS 22 HB3 0.00 -0.14 0.21 -0.04 2.97 3.00 1dmeA1 THR 23 H 0.00 0.20 0.23 -0.55 8.28 8.16 1dmeA1 THR 23 HA 0.00 0.15 0.66 -0.75 4.39 4.44 1dmeA1 THR 23 HB 0.00 0.08 0.09 -0.04 4.32 4.45 1dmeA1 THR 23 HG23 0.00 -0.02 0.01 -0.04 1.22 1.17 1dmeA1 SER 24 H 0.00 -0.06 -0.34 -0.55 8.46 7.51 1dmeA1 SER 24 HA 0.00 0.15 0.44 -0.75 4.49 4.32 1dmeA1 SER 24 HB2 0.00 -0.10 -0.01 -0.04 3.95 3.80 1dmeA1 SER 24 HB3 0.00 0.05 0.08 -0.04 3.93 4.02 1dmeA1 CYS 25 H 0.00 0.03 -0.48 -0.55 8.50 7.50 1dmeA1 CYS 25 HA 0.00 0.26 0.76 -0.75 4.58 4.84 1dmeA1 CYS 25 HB2 0.00 -0.14 0.08 -0.04 2.97 2.87 1dmeA1 CYS 25 HB3 0.00 -0.07 -0.01 -0.04 2.97 2.84 1dmeA1 ARG 26 H 0.00 0.12 -0.09 -0.55 8.46 7.94 1dmeA1 ARG 26 HA 0.00 0.19 0.68 -0.75 4.34 4.45 1dmeA1 ARG 26 HB2 0.00 -0.02 -0.12 -0.04 1.90 1.72 1dmeA1 ARG 26 HB3 0.00 0.05 0.15 -0.04 1.80 1.97 1dmeA1 ARG 26 HG2 0.00 0.03 0.05 -0.04 1.67 1.71 1dmeA1 ARG 26 HG3 0.00 -0.00 -0.01 -0.04 1.67 1.61 1dmeA1 ARG 26 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1dmeA1 ARG 26 HD3 0.00 0.05 0.03 -0.04 3.22 3.26 1dmeA1 CYS 27 H 0.00 0.11 -0.22 -0.55 8.50 7.84 1dmeA1 CYS 27 HA 0.00 0.07 0.39 -0.75 4.58 4.28 1dmeA1 CYS 27 HB2 0.00 0.02 0.13 -0.04 2.97 3.07 1dmeA1 CYS 27 HB3 0.00 -0.02 0.12 -0.04 2.97 3.04 1dmeA1 SER 28 H 0.00 0.05 -0.07 -0.55 8.46 7.89 1dmeA1 SER 28 HA 0.00 0.20 0.44 -0.75 4.49 4.38 1dmeA1 SER 28 HB2 0.00 0.04 0.04 -0.04 3.95 3.99 1dmeA1 SER 28 HB3 0.00 0.03 0.02 -0.04 3.93 3.94