============================================================================= 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 ============================================================================= 2jm2A13 ALA 1 HA 0.00 -0.08 0.22 -0.75 4.34 3.73 2jm2A13 ALA 1 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 2jm2A13 LEU 2 H 0.00 0.20 0.12 -0.55 8.37 8.15 2jm2A13 LEU 2 HA 0.00 0.02 0.45 -0.75 4.35 4.06 2jm2A13 LEU 2 HB2 0.00 -0.00 0.06 -0.04 1.64 1.65 2jm2A13 LEU 2 HB3 0.00 0.24 -0.04 -0.04 1.64 1.80 2jm2A13 LEU 2 HG 0.00 -0.08 -0.04 -0.04 1.64 1.48 2jm2A13 LEU 2 HD13 0.00 -0.00 -0.15 -0.04 0.93 0.73 2jm2A13 LEU 2 HD23 0.00 0.05 -0.21 -0.04 0.89 0.69 2jm2A13 ALA 3 H 0.00 0.14 0.16 -0.55 8.40 8.15 2jm2A13 ALA 3 HA 0.00 0.20 0.85 -0.75 4.34 4.64 2jm2A13 ALA 3 HB3 0.00 -0.00 0.02 -0.04 1.41 1.39 2jm2A13 ARG 4 H 0.00 0.16 -0.01 -0.55 8.46 8.06 2jm2A13 ARG 4 HA 0.00 0.04 0.48 -0.75 4.34 4.11 2jm2A13 ARG 4 HB2 0.00 -0.01 0.08 -0.04 1.90 1.93 2jm2A13 ARG 4 HB3 0.00 0.15 -0.01 -0.04 1.80 1.90 2jm2A13 ARG 4 HG2 0.00 0.08 -0.35 -0.04 1.67 1.36 2jm2A13 ARG 4 HG3 0.00 -0.06 -0.02 -0.04 1.67 1.54 2jm2A13 ARG 4 HD2 0.00 0.00 0.00 -0.04 3.22 3.18 2jm2A13 ARG 4 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 2jm2A13 CYS 5 H 0.00 0.14 -0.03 -0.55 8.50 8.06 2jm2A13 CYS 5 HA 0.00 0.20 0.65 -0.75 4.58 4.68 2jm2A13 CYS 5 HB2 0.00 0.17 -0.09 -0.04 2.97 3.01 2jm2A13 CYS 5 HB3 0.00 -0.09 0.01 -0.04 2.97 2.85 2jm2A13 PRO 6 HA 0.00 0.01 0.57 -0.51 4.44 4.51 2jm2A13 PRO 6 HB2 0.00 0.07 0.03 -0.04 2.28 2.34 2jm2A13 PRO 6 HB3 0.00 0.06 0.12 -0.04 2.02 2.15 2jm2A13 PRO 6 HG2 0.00 0.07 0.07 -0.04 2.03 2.12 2jm2A13 PRO 6 HG3 0.00 0.09 0.06 -0.04 2.03 2.14 2jm2A13 PRO 6 HD2 0.00 0.16 0.21 -0.04 3.68 4.00 2jm2A13 PRO 6 HD3 0.00 0.15 0.05 -0.04 3.65 3.81 2jm2A13 GLY 7 H 0.00 0.06 0.09 -0.55 8.43 8.03 2jm2A13 GLY 7 HA2 0.00 0.04 0.29 -0.51 4.01 3.83 2jm2A13 GLY 7 HA3 0.00 0.19 0.49 -0.51 4.01 4.18 2jm2A13 CYS 8 H 0.00 0.44 -0.70 -0.55 8.50 7.69 2jm2A13 CYS 8 HA 0.00 0.12 0.42 -0.75 4.58 4.37 2jm2A13 CYS 8 HB2 0.00 0.01 0.00 -0.04 2.97 2.95 2jm2A13 CYS 8 HB3 0.00 0.02 0.01 -0.04 2.97 2.96 2jm2A13 GLY 9 H 0.00 0.12 -0.20 -0.55 8.43 7.80 2jm2A13 GLY 9 HA2 0.00 0.14 0.53 -0.51 4.01 4.17 2jm2A13 GLY 9 HA3 0.00 -0.02 0.29 -0.51 4.01 3.76 2jm2A13 GLN 10 H 0.00 -0.12 -0.09 -0.55 8.47 7.72 2jm2A13 GLN 10 HA 0.00 0.25 0.64 -0.75 4.36 4.50 2jm2A13 GLN 10 HB2 0.00 -0.10 -0.06 -0.04 2.15 1.95 2jm2A13 GLN 10 HB3 0.00 0.08 -0.17 -0.04 2.02 1.89 2jm2A13 GLN 10 HG2 0.00 0.01 -0.04 -0.04 2.40 2.33 2jm2A13 GLN 10 HG3 0.00 0.12 -0.38 -0.04 2.39 2.09 2jm2A13 GLN 10 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 2jm2A13 GLN 10 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 2jm2A13 GLY 11 H 0.00 0.10 0.06 -0.55 8.43 8.05 2jm2A13 GLY 11 HA2 0.00 -0.07 0.46 -0.51 4.01 3.89 2jm2A13 GLY 11 HA3 0.00 0.21 0.70 -0.51 4.01 4.42 2jm2A13 VAL 12 H 0.00 0.40 -0.27 -0.55 8.24 7.82 2jm2A13 VAL 12 HA 0.00 0.21 0.80 -0.75 4.13 4.38 2jm2A13 VAL 12 HB 0.00 -0.13 0.20 -0.04 2.12 2.14 2jm2A13 VAL 12 HG13 0.00 0.02 -0.01 -0.04 0.97 0.94 2jm2A13 VAL 12 HG23 0.00 0.05 -0.20 -0.04 0.95 0.76 2jm2A13 GLN 13 H 0.00 0.07 0.14 -0.55 8.47 8.13 2jm2A13 GLN 13 HA 0.00 0.13 0.44 -0.75 4.36 4.17 2jm2A13 GLN 13 HB2 0.00 0.11 -0.45 -0.04 2.15 1.76 2jm2A13 GLN 13 HB3 0.00 -0.02 -0.01 -0.04 2.02 1.94 2jm2A13 GLN 13 HG2 0.00 -0.03 0.08 -0.04 2.40 2.41 2jm2A13 GLN 13 HG3 0.00 -0.01 0.16 -0.04 2.39 2.50 2jm2A13 GLN 13 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.84 2jm2A13 GLN 13 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 2jm2A13 ALA 14 H 0.00 0.14 0.16 -0.55 8.40 8.15 2jm2A13 ALA 14 HA 0.00 0.16 0.69 -0.75 4.34 4.44 2jm2A13 ALA 14 HB3 0.00 0.02 -0.06 -0.04 1.41 1.34 2jm2A13 GLY 15 H 0.00 0.20 0.03 -0.55 8.43 8.11 2jm2A13 GLY 15 HA2 0.00 0.23 0.84 -0.51 4.01 4.56 2jm2A13 GLY 15 HA3 0.00 0.06 0.35 -0.51 4.01 3.91 2jm2A13 CYS 16 H 0.00 0.20 -0.28 -0.55 8.50 7.87 2jm2A13 CYS 16 HA 0.00 0.20 0.49 -0.75 4.58 4.51 2jm2A13 CYS 16 HB2 0.00 -0.04 0.11 -0.04 2.97 2.99 2jm2A13 CYS 16 HB3 0.00 0.05 -0.29 -0.04 2.97 2.69 2jm2A13 PRO 17 HA 0.00 0.07 0.39 -0.51 4.44 4.39 2jm2A13 PRO 17 HB2 0.00 0.03 0.16 -0.04 2.28 2.43 2jm2A13 PRO 17 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2jm2A13 PRO 17 HG2 0.00 0.03 0.15 -0.04 2.03 2.16 2jm2A13 PRO 17 HG3 0.00 0.05 0.12 -0.04 2.03 2.16 2jm2A13 PRO 17 HD2 0.00 0.03 0.18 -0.04 3.68 3.85 2jm2A13 PRO 17 HD3 0.00 0.41 0.34 -0.04 3.65 4.36 2jm2A13 GLY 18 H 0.00 0.31 0.26 -0.55 8.43 8.46 2jm2A13 GLY 18 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 2jm2A13 GLY 18 HA3 0.00 0.22 0.80 -0.51 4.01 4.52 2jm2A13 GLY 19 H 0.00 0.10 -0.63 -0.55 8.43 7.35 2jm2A13 GLY 19 HA2 0.00 -0.06 0.32 -0.51 4.01 3.77 2jm2A13 GLY 19 HA3 0.00 0.23 0.83 -0.51 4.01 4.56 2jm2A13 CYS 20 H 0.00 0.08 0.11 -0.55 8.50 8.14 2jm2A13 CYS 20 HA 0.00 0.29 0.84 -0.75 4.58 4.96 2jm2A13 CYS 20 HB2 0.00 0.06 0.08 -0.04 2.97 3.07 2jm2A13 CYS 20 HB3 0.00 0.04 -0.09 -0.04 2.97 2.87 2jm2A13 VAL 21 H 0.00 -0.02 0.03 -0.55 8.24 7.70 2jm2A13 VAL 21 HA 0.00 0.15 0.52 -0.75 4.13 4.05 2jm2A13 VAL 21 HB 0.00 0.14 -0.29 -0.04 2.12 1.93 2jm2A13 VAL 21 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 2jm2A13 VAL 21 HG23 0.00 0.01 0.13 -0.04 0.95 1.05 2jm2A13 GLU 22 H 0.00 0.14 -0.08 -0.55 8.60 8.12 2jm2A13 GLU 22 HA 0.00 0.21 0.69 -0.75 4.29 4.44 2jm2A13 GLU 22 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 2jm2A13 GLU 22 HB3 0.00 0.09 0.15 -0.04 1.99 2.19 2jm2A13 GLU 22 HG2 0.00 -0.27 -0.17 -0.04 2.34 1.86 2jm2A13 GLU 22 HG3 0.00 0.06 0.04 -0.04 2.34 2.40 2jm2A13 GLU 23 H 0.00 0.19 -0.58 -0.55 8.60 7.66 2jm2A13 GLU 23 HA 0.00 0.01 0.19 -0.75 4.29 3.74 2jm2A13 GLU 23 HB2 0.00 -0.03 -0.42 -0.04 2.09 1.60 2jm2A13 GLU 23 HB3 0.00 0.05 0.15 -0.04 1.99 2.15 2jm2A13 GLU 23 HG2 0.00 0.00 -0.00 -0.04 2.34 2.30 2jm2A13 GLU 23 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28 2jm2A13 GLU 24 H 0.00 0.01 -0.16 -0.55 8.60 7.91 2jm2A13 GLU 24 HA 0.00 0.18 0.51 -0.75 4.29 4.22 2jm2A13 GLU 24 HB2 0.00 -0.08 -0.03 -0.04 2.09 1.94 2jm2A13 GLU 24 HB3 0.00 -0.01 0.02 -0.04 1.99 1.96 2jm2A13 GLU 24 HG2 0.00 -0.01 -0.06 -0.04 2.34 2.23 2jm2A13 GLU 24 HG3 0.00 0.06 -0.02 -0.04 2.34 2.34 2jm2A13 ASP 25 H 0.00 0.18 0.06 -0.55 8.40 8.09 2jm2A13 ASP 25 HA 0.00 0.12 0.47 -0.75 4.63 4.47 2jm2A13 ASP 25 HB2 0.00 0.07 -0.43 -0.04 2.71 2.31 2jm2A13 ASP 25 HB3 0.00 0.01 -0.11 -0.04 2.70 2.57 2jm2A13 GLY 26 H 0.00 0.17 0.12 -0.55 8.43 8.18 2jm2A13 GLY 26 HA2 0.00 0.00 0.35 -0.51 4.01 3.86 2jm2A13 GLY 26 HA3 0.00 0.09 0.44 -0.51 4.01 4.03 2jm2A13 GLY 27 H 0.00 0.03 -0.18 -0.55 8.43 7.74 2jm2A13 GLY 27 HA2 0.00 0.08 0.27 -0.51 4.01 3.85 2jm2A13 GLY 27 HA3 0.00 0.01 0.21 -0.51 4.01 3.72 2jm2A13 SER 28 H 0.00 -0.10 -0.35 -0.55 8.46 7.46 2jm2A13 SER 28 HA 0.00 0.14 0.46 -0.75 4.49 4.34 2jm2A13 SER 28 HB2 0.00 -0.04 -0.12 -0.04 3.95 3.75 2jm2A13 SER 28 HB3 0.00 0.07 0.03 -0.04 3.93 4.00 2jm2A13 PRO 29 HA 0.00 0.09 0.41 -0.51 4.44 4.43 2jm2A13 PRO 29 HB2 0.00 0.01 0.21 -0.04 2.28 2.46 2jm2A13 PRO 29 HB3 0.00 0.05 0.13 -0.04 2.02 2.16 2jm2A13 PRO 29 HG2 0.00 0.05 0.10 -0.04 2.03 2.14 2jm2A13 PRO 29 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2jm2A13 PRO 29 HD2 0.00 0.07 0.14 -0.04 3.68 3.85 2jm2A13 PRO 29 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 2jm2A13 ALA 30 H 0.00 0.69 0.21 -0.55 8.40 8.75 2jm2A13 ALA 30 HA 0.00 0.20 0.70 -0.75 4.34 4.49 2jm2A13 ALA 30 HB3 0.00 0.01 0.00 -0.04 1.41 1.39 2jm2A13 GLU 31 H 0.00 0.17 0.13 -0.55 8.60 8.36 2jm2A13 GLU 31 HA 0.00 0.13 0.39 -0.75 4.29 4.06 2jm2A13 GLU 31 HB2 0.00 0.00 0.12 -0.04 2.09 2.17 2jm2A13 GLU 31 HB3 0.00 0.03 -0.01 -0.04 1.99 1.97 2jm2A13 GLU 31 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 2jm2A13 GLU 31 HG3 0.00 0.02 0.06 -0.04 2.34 2.37 2jm2A13 GLY 32 H 0.00 0.00 -0.58 -0.55 8.43 7.31 2jm2A13 GLY 32 HA2 0.00 0.10 0.43 -0.51 4.01 4.03 2jm2A13 GLY 32 HA3 0.00 0.01 0.18 -0.51 4.01 3.69 2jm2A13 CYS 33 H 0.00 0.19 -0.42 -0.55 8.50 7.72 2jm2A13 CYS 33 HA 0.00 0.13 0.87 -0.75 4.58 4.82 2jm2A13 CYS 33 HB2 0.00 0.21 0.03 -0.04 2.97 3.17 2jm2A13 CYS 33 HB3 0.00 0.00 -0.04 -0.04 2.97 2.89 2jm2A13 ALA 34 H 0.00 0.23 -0.10 -0.55 8.40 7.98 2jm2A13 ALA 34 HA 0.00 0.19 0.83 -0.75 4.34 4.60 2jm2A13 ALA 34 HB3 0.00 0.02 0.03 -0.04 1.41 1.41 2jm2A13 GLU 35 H 0.00 0.03 -0.18 -0.55 8.60 7.90 2jm2A13 GLU 35 HA 0.00 0.18 0.47 -0.75 4.29 4.18 2jm2A13 GLU 35 HB2 0.00 -0.13 0.17 -0.04 2.09 2.08 2jm2A13 GLU 35 HB3 0.00 -0.01 0.22 -0.04 1.99 2.16 2jm2A13 GLU 35 HG2 0.00 0.06 0.07 -0.04 2.34 2.43 2jm2A13 GLU 35 HG3 0.00 0.00 -0.01 -0.04 2.34 2.29 2jm2A13 ALA 36 H 0.00 0.11 0.14 -0.55 8.40 8.11 2jm2A13 ALA 36 HA 0.00 0.18 0.48 -0.75 4.34 4.24 2jm2A13 ALA 36 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2jm2A13 GLU 37 H 0.00 -0.10 -0.14 -0.55 8.60 7.81 2jm2A13 GLU 37 HA 0.00 0.21 0.72 -0.75 4.29 4.46 2jm2A13 GLU 37 HB2 0.00 -0.06 0.02 -0.04 2.09 2.00 2jm2A13 GLU 37 HB3 0.00 0.07 -0.07 -0.04 1.99 1.95 2jm2A13 GLU 37 HG2 0.00 0.00 -0.03 -0.04 2.34 2.27 2jm2A13 GLU 37 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 2jm2A13 GLY 38 H 0.00 -0.16 -0.16 -0.55 8.43 7.55 2jm2A13 GLY 38 HA2 0.00 0.09 0.07 -0.51 4.01 3.65 2jm2A13 GLY 38 HA3 0.00 0.10 0.54 -0.51 4.01 4.14 2jm2A13 CYS 39 H 0.00 0.16 0.14 -0.55 8.50 8.26 2jm2A13 CYS 39 HA 0.00 0.11 0.57 -0.75 4.58 4.51 2jm2A13 CYS 39 HB2 0.00 0.04 -0.02 -0.04 2.97 2.95 2jm2A13 CYS 39 HB3 0.00 -0.04 0.23 -0.04 2.97 3.11 2jm2A13 LEU 40 H 0.00 0.23 0.03 -0.55 8.37 8.09 2jm2A13 LEU 40 HA 0.00 0.10 0.75 -0.75 4.35 4.45 2jm2A13 LEU 40 HB2 0.00 0.05 0.14 -0.04 1.64 1.79 2jm2A13 LEU 40 HB3 0.00 0.03 0.01 -0.04 1.64 1.63 2jm2A13 LEU 40 HG 0.00 -0.11 0.00 -0.04 1.64 1.49 2jm2A13 LEU 40 HD13 0.00 0.02 0.02 -0.04 0.93 0.94 2jm2A13 LEU 40 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 2jm2A13 ARG 41 H 0.00 0.16 0.22 -0.55 8.46 8.29 2jm2A13 ARG 41 HA 0.00 0.22 0.87 -0.75 4.34 4.67 2jm2A13 ARG 41 HB2 0.00 -0.04 0.11 -0.04 1.90 1.93 2jm2A13 ARG 41 HB3 0.00 -0.01 0.04 -0.04 1.80 1.79 2jm2A13 ARG 41 HG2 0.00 0.05 -0.35 -0.04 1.67 1.33 2jm2A13 ARG 41 HG3 0.00 0.02 -0.06 -0.04 1.67 1.59 2jm2A13 ARG 41 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.10 2jm2A13 ARG 41 HD3 0.00 0.15 -0.15 -0.04 3.22 3.19 2jm2A13 ARG 42 H 0.00 0.20 0.06 -0.55 8.46 8.16 2jm2A13 ARG 42 HA 0.00 0.17 0.48 -0.75 4.34 4.24 2jm2A13 ARG 42 HB2 0.00 -0.00 0.11 -0.04 1.90 1.96 2jm2A13 ARG 42 HB3 0.00 0.02 0.17 -0.04 1.80 1.95 2jm2A13 ARG 42 HG2 0.00 0.03 -0.01 -0.04 1.67 1.65 2jm2A13 ARG 42 HG3 0.00 0.02 -0.04 -0.04 1.67 1.61 2jm2A13 ARG 42 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 2jm2A13 ARG 42 HD3 0.00 -0.00 0.02 -0.04 3.22 3.19 2jm2A13 GLU 43 H 0.00 0.20 -0.65 -0.55 8.60 7.60 2jm2A13 GLU 43 HA 0.00 0.17 0.65 -0.75 4.29 4.35 2jm2A13 GLU 43 HB2 0.00 -0.03 0.03 -0.04 2.09 2.05 2jm2A13 GLU 43 HB3 0.00 0.04 -0.04 -0.04 1.99 1.95 2jm2A13 GLU 43 HG2 0.00 0.05 -0.02 -0.04 2.34 2.33 2jm2A13 GLU 43 HG3 0.00 -0.07 -0.11 -0.04 2.34 2.12 2jm2A13 GLY 44 H 0.00 0.09 -0.03 -0.55 8.43 7.95 2jm2A13 GLY 44 HA2 0.00 0.15 0.55 -0.51 4.01 4.20 2jm2A13 GLY 44 HA3 0.00 -0.01 0.37 -0.51 4.01 3.86 2jm2A13 GLN 45 H 0.00 0.44 -0.21 -0.55 8.47 8.16 2jm2A13 GLN 45 HA 0.00 0.19 0.53 -0.75 4.36 4.33 2jm2A13 GLN 45 HB2 0.00 -0.01 0.00 -0.04 2.15 2.10 2jm2A13 GLN 45 HB3 0.00 0.05 -0.20 -0.04 2.02 1.82 2jm2A13 GLN 45 HG2 0.00 0.01 0.07 -0.04 2.40 2.44 2jm2A13 GLN 45 HG3 0.00 -0.03 0.02 -0.04 2.39 2.34 2jm2A13 GLN 45 HE21 0.00 0.01 0.09 -0.04 6.97 7.03 2jm2A13 GLN 45 HE22 0.00 -0.04 0.08 -0.04 7.69 7.69