============================================================================= 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 ============================================================================= 2jm2A11 ALA 1 HA 0.00 -0.07 0.18 -0.75 4.34 3.70 2jm2A11 ALA 1 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 2jm2A11 LEU 2 H 0.00 0.12 -0.06 -0.55 8.37 7.88 2jm2A11 LEU 2 HA 0.00 0.03 0.46 -0.75 4.35 4.09 2jm2A11 LEU 2 HB2 0.00 0.14 -0.52 -0.04 1.64 1.22 2jm2A11 LEU 2 HB3 0.00 -0.05 0.13 -0.04 1.64 1.68 2jm2A11 LEU 2 HG 0.00 -0.02 0.09 -0.04 1.64 1.68 2jm2A11 LEU 2 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 2jm2A11 LEU 2 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.77 2jm2A11 ALA 3 H 0.00 0.22 0.02 -0.55 8.40 8.10 2jm2A11 ALA 3 HA 0.00 0.08 0.56 -0.75 4.34 4.22 2jm2A11 ALA 3 HB3 0.00 0.04 -0.11 -0.04 1.41 1.30 2jm2A11 ARG 4 H 0.00 0.17 0.04 -0.55 8.46 8.12 2jm2A11 ARG 4 HA 0.00 0.14 0.66 -0.75 4.34 4.39 2jm2A11 ARG 4 HB2 0.00 -0.02 0.10 -0.04 1.90 1.94 2jm2A11 ARG 4 HB3 0.00 0.00 0.23 -0.04 1.80 2.00 2jm2A11 ARG 4 HG2 0.00 0.05 0.01 -0.04 1.67 1.69 2jm2A11 ARG 4 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 2jm2A11 ARG 4 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 2jm2A11 ARG 4 HD3 0.00 0.00 -0.08 -0.04 3.22 3.10 2jm2A11 CYS 5 H 0.00 0.40 0.12 -0.55 8.50 8.47 2jm2A11 CYS 5 HA 0.00 0.17 0.73 -0.75 4.58 4.73 2jm2A11 CYS 5 HB2 0.00 0.01 -0.04 -0.04 2.97 2.90 2jm2A11 CYS 5 HB3 0.00 -0.05 -0.44 -0.04 2.97 2.44 2jm2A11 PRO 6 HA 0.00 0.14 0.51 -0.51 4.44 4.58 2jm2A11 PRO 6 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 2jm2A11 PRO 6 HB3 0.00 0.05 0.09 -0.04 2.02 2.13 2jm2A11 PRO 6 HG2 0.00 -0.02 0.14 -0.04 2.03 2.11 2jm2A11 PRO 6 HG3 0.00 0.08 0.09 -0.04 2.03 2.16 2jm2A11 PRO 6 HD2 0.00 0.12 0.17 -0.04 3.68 3.93 2jm2A11 PRO 6 HD3 0.00 0.19 0.17 -0.04 3.65 3.96 2jm2A11 GLY 7 H 0.00 0.16 -0.02 -0.55 8.43 8.02 2jm2A11 GLY 7 HA2 0.00 0.08 0.56 -0.51 4.01 4.13 2jm2A11 GLY 7 HA3 0.00 0.05 0.37 -0.51 4.01 3.92 2jm2A11 CYS 8 H 0.00 0.56 -0.43 -0.55 8.50 8.07 2jm2A11 CYS 8 HA 0.00 0.14 0.55 -0.75 4.58 4.52 2jm2A11 CYS 8 HB2 0.00 0.14 0.01 -0.04 2.97 3.08 2jm2A11 CYS 8 HB3 0.00 -0.02 0.16 -0.04 2.97 3.07 2jm2A11 GLY 9 H 0.00 0.04 -0.63 -0.55 8.43 7.30 2jm2A11 GLY 9 HA2 0.00 0.22 0.63 -0.51 4.01 4.36 2jm2A11 GLY 9 HA3 0.00 -0.03 0.28 -0.51 4.01 3.75 2jm2A11 GLN 10 H 0.00 0.15 0.07 -0.55 8.47 8.15 2jm2A11 GLN 10 HA 0.00 0.13 0.37 -0.75 4.36 4.10 2jm2A11 GLN 10 HB2 0.00 -0.05 0.13 -0.04 2.15 2.19 2jm2A11 GLN 10 HB3 0.00 -0.07 -0.02 -0.04 2.02 1.89 2jm2A11 GLN 10 HG2 0.00 0.07 0.05 -0.04 2.40 2.48 2jm2A11 GLN 10 HG3 0.00 0.02 0.03 -0.04 2.39 2.40 2jm2A11 GLN 10 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 2jm2A11 GLN 10 HE22 0.00 0.02 -0.01 -0.04 7.69 7.67 2jm2A11 GLY 11 H 0.00 0.02 -0.18 -0.55 8.43 7.73 2jm2A11 GLY 11 HA2 0.00 -0.00 0.28 -0.51 4.01 3.78 2jm2A11 GLY 11 HA3 0.00 0.32 0.81 -0.51 4.01 4.62 2jm2A11 VAL 12 H 0.00 0.08 -0.38 -0.55 8.24 7.39 2jm2A11 VAL 12 HA 0.00 0.22 0.63 -0.75 4.13 4.22 2jm2A11 VAL 12 HB 0.00 0.05 0.12 -0.04 2.12 2.24 2jm2A11 VAL 12 HG13 0.00 0.04 -0.10 -0.04 0.97 0.86 2jm2A11 VAL 12 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.81 2jm2A11 GLN 13 H 0.00 0.23 -0.61 -0.55 8.47 7.54 2jm2A11 GLN 13 HA 0.00 0.05 0.21 -0.75 4.36 3.87 2jm2A11 GLN 13 HB2 0.00 0.18 0.00 -0.04 2.15 2.29 2jm2A11 GLN 13 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 2jm2A11 GLN 13 HG2 0.00 0.02 -0.07 -0.04 2.40 2.31 2jm2A11 GLN 13 HG3 0.00 0.02 -0.27 -0.04 2.39 2.09 2jm2A11 GLN 13 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2jm2A11 GLN 13 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2jm2A11 ALA 14 H 0.00 -0.12 -0.21 -0.55 8.40 7.52 2jm2A11 ALA 14 HA 0.00 0.21 0.71 -0.75 4.34 4.50 2jm2A11 ALA 14 HB3 0.00 -0.02 -0.04 -0.04 1.41 1.31 2jm2A11 GLY 15 H 0.00 0.10 0.09 -0.55 8.43 8.07 2jm2A11 GLY 15 HA2 0.00 0.00 0.36 -0.51 4.01 3.86 2jm2A11 GLY 15 HA3 0.00 0.09 0.52 -0.51 4.01 4.11 2jm2A11 CYS 16 H 0.00 -0.01 0.02 -0.55 8.50 7.96 2jm2A11 CYS 16 HA 0.00 0.18 0.39 -0.75 4.58 4.39 2jm2A11 CYS 16 HB2 0.00 0.12 -0.05 -0.04 2.97 3.00 2jm2A11 CYS 16 HB3 0.00 -0.01 -0.03 -0.04 2.97 2.89 2jm2A11 PRO 17 HA 0.00 0.16 0.41 -0.51 4.44 4.50 2jm2A11 PRO 17 HB2 0.00 0.02 0.25 -0.04 2.28 2.50 2jm2A11 PRO 17 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 2jm2A11 PRO 17 HG2 0.00 -0.01 0.08 -0.04 2.03 2.05 2jm2A11 PRO 17 HG3 0.00 0.07 0.09 -0.04 2.03 2.14 2jm2A11 PRO 17 HD2 0.00 0.12 0.09 -0.04 3.68 3.85 2jm2A11 PRO 17 HD3 0.00 0.19 0.16 -0.04 3.65 3.95 2jm2A11 GLY 18 H 0.00 0.61 -0.52 -0.55 8.43 7.97 2jm2A11 GLY 18 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 2jm2A11 GLY 18 HA3 0.00 0.18 0.61 -0.51 4.01 4.29 2jm2A11 GLY 19 H 0.00 0.26 -0.79 -0.55 8.43 7.35 2jm2A11 GLY 19 HA2 0.00 0.09 0.41 -0.51 4.01 4.00 2jm2A11 GLY 19 HA3 0.00 0.03 0.26 -0.51 4.01 3.79 2jm2A11 CYS 20 H 0.00 0.47 0.19 -0.55 8.50 8.61 2jm2A11 CYS 20 HA 0.00 0.15 0.84 -0.75 4.58 4.81 2jm2A11 CYS 20 HB2 0.00 0.12 0.06 -0.04 2.97 3.10 2jm2A11 CYS 20 HB3 0.00 -0.02 -0.04 -0.04 2.97 2.87 2jm2A11 VAL 21 H 0.00 0.22 0.02 -0.55 8.24 7.93 2jm2A11 VAL 21 HA 0.00 0.13 0.53 -0.75 4.13 4.03 2jm2A11 VAL 21 HB 0.00 0.03 0.21 -0.04 2.12 2.32 2jm2A11 VAL 21 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.90 2jm2A11 VAL 21 HG23 0.00 0.03 -0.05 -0.04 0.95 0.89 2jm2A11 GLU 22 H 0.00 0.50 -0.03 -0.55 8.60 8.53 2jm2A11 GLU 22 HA 0.00 0.15 0.63 -0.75 4.29 4.31 2jm2A11 GLU 22 HB2 0.00 0.05 0.12 -0.04 2.09 2.22 2jm2A11 GLU 22 HB3 0.00 0.01 0.18 -0.04 1.99 2.14 2jm2A11 GLU 22 HG2 0.00 0.02 -0.09 -0.04 2.34 2.23 2jm2A11 GLU 22 HG3 0.00 -0.11 -0.37 -0.04 2.34 1.82 2jm2A11 GLU 23 H 0.00 0.19 -0.72 -0.55 8.60 7.53 2jm2A11 GLU 23 HA 0.00 0.12 0.56 -0.75 4.29 4.21 2jm2A11 GLU 23 HB2 0.00 -0.06 0.15 -0.04 2.09 2.14 2jm2A11 GLU 23 HB3 0.00 0.12 -0.02 -0.04 1.99 2.05 2jm2A11 GLU 23 HG2 0.00 -0.16 -0.34 -0.04 2.34 1.80 2jm2A11 GLU 23 HG3 0.00 0.02 -0.06 -0.04 2.34 2.25 2jm2A11 GLU 24 H 0.00 0.21 0.04 -0.55 8.60 8.30 2jm2A11 GLU 24 HA 0.00 0.15 0.92 -0.75 4.29 4.60 2jm2A11 GLU 24 HB2 0.00 0.08 -0.01 -0.04 2.09 2.11 2jm2A11 GLU 24 HB3 0.00 0.02 0.09 -0.04 1.99 2.06 2jm2A11 GLU 24 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 2jm2A11 GLU 24 HG3 0.00 -0.30 -0.24 -0.04 2.34 1.76 2jm2A11 ASP 25 H 0.00 0.12 0.14 -0.55 8.40 8.11 2jm2A11 ASP 25 HA 0.00 0.16 0.66 -0.75 4.63 4.70 2jm2A11 ASP 25 HB2 0.00 -0.03 0.07 -0.04 2.71 2.71 2jm2A11 ASP 25 HB3 0.00 0.03 0.02 -0.04 2.70 2.70 2jm2A11 GLY 26 H 0.00 0.14 -0.02 -0.55 8.43 8.01 2jm2A11 GLY 26 HA2 0.00 0.24 0.84 -0.51 4.01 4.58 2jm2A11 GLY 26 HA3 0.00 0.07 0.30 -0.51 4.01 3.87 2jm2A11 GLY 27 H 0.00 0.04 -0.19 -0.55 8.43 7.73 2jm2A11 GLY 27 HA2 0.00 0.00 0.34 -0.51 4.01 3.84 2jm2A11 GLY 27 HA3 0.00 0.12 0.44 -0.51 4.01 4.06 2jm2A11 SER 28 H 0.00 0.64 0.15 -0.55 8.46 8.70 2jm2A11 SER 28 HA 0.00 0.11 0.58 -0.75 4.49 4.42 2jm2A11 SER 28 HB2 0.00 -0.00 0.17 -0.04 3.95 4.08 2jm2A11 SER 28 HB3 0.00 0.07 0.03 -0.04 3.93 3.99 2jm2A11 PRO 29 HA 0.00 -0.04 0.33 -0.51 4.44 4.22 2jm2A11 PRO 29 HB2 0.00 0.01 -0.19 -0.04 2.28 2.06 2jm2A11 PRO 29 HB3 0.00 -0.00 0.02 -0.04 2.02 2.00 2jm2A11 PRO 29 HG2 0.00 0.07 -0.01 -0.04 2.03 2.05 2jm2A11 PRO 29 HG3 0.00 0.01 0.04 -0.04 2.03 2.04 2jm2A11 PRO 29 HD2 0.00 0.08 0.23 -0.04 3.68 3.96 2jm2A11 PRO 29 HD3 0.00 0.35 0.30 -0.04 3.65 4.26 2jm2A11 ALA 30 H 0.00 -0.08 0.09 -0.55 8.40 7.87 2jm2A11 ALA 30 HA 0.00 0.27 0.83 -0.75 4.34 4.69 2jm2A11 ALA 30 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 2jm2A11 GLU 31 H 0.00 -0.10 0.09 -0.55 8.60 8.05 2jm2A11 GLU 31 HA 0.00 0.27 0.79 -0.75 4.29 4.60 2jm2A11 GLU 31 HB2 0.00 0.08 0.01 -0.04 2.09 2.14 2jm2A11 GLU 31 HB3 0.00 -0.20 0.14 -0.04 1.99 1.89 2jm2A11 GLU 31 HG2 0.00 -0.06 -0.12 -0.04 2.34 2.13 2jm2A11 GLU 31 HG3 0.00 0.06 -0.16 -0.04 2.34 2.19 2jm2A11 GLY 32 H 0.00 -0.04 -0.01 -0.55 8.43 7.84 2jm2A11 GLY 32 HA2 0.00 0.03 0.26 -0.51 4.01 3.80 2jm2A11 GLY 32 HA3 0.00 0.24 0.56 -0.51 4.01 4.30 2jm2A11 CYS 33 H 0.00 0.20 -0.09 -0.55 8.50 8.06 2jm2A11 CYS 33 HA 0.00 0.23 0.90 -0.75 4.58 4.96 2jm2A11 CYS 33 HB2 0.00 -0.02 0.08 -0.04 2.97 2.99 2jm2A11 CYS 33 HB3 0.00 0.07 0.18 -0.04 2.97 3.18 2jm2A11 ALA 34 H 0.00 0.05 -0.11 -0.55 8.40 7.79 2jm2A11 ALA 34 HA 0.00 0.29 0.86 -0.75 4.34 4.73 2jm2A11 ALA 34 HB3 0.00 -0.02 0.06 -0.04 1.41 1.41 2jm2A11 GLU 35 H 0.00 0.13 -0.17 -0.55 8.60 8.01 2jm2A11 GLU 35 HA 0.00 0.25 0.79 -0.75 4.29 4.58 2jm2A11 GLU 35 HB2 0.00 0.08 -0.07 -0.04 2.09 2.06 2jm2A11 GLU 35 HB3 0.00 -0.14 0.05 -0.04 1.99 1.86 2jm2A11 GLU 35 HG2 0.00 0.00 -0.09 -0.04 2.34 2.21 2jm2A11 GLU 35 HG3 0.00 0.16 -0.13 -0.04 2.34 2.33 2jm2A11 ALA 36 H 0.00 0.11 0.09 -0.55 8.40 8.05 2jm2A11 ALA 36 HA 0.00 0.20 0.65 -0.75 4.34 4.44 2jm2A11 ALA 36 HB3 0.00 0.03 0.09 -0.04 1.41 1.48 2jm2A11 GLU 37 H 0.00 -0.01 -0.12 -0.55 8.60 7.92 2jm2A11 GLU 37 HA 0.00 0.14 0.43 -0.75 4.29 4.10 2jm2A11 GLU 37 HB2 0.00 0.01 0.04 -0.04 2.09 2.09 2jm2A11 GLU 37 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 2jm2A11 GLU 37 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.26 2jm2A11 GLU 37 HG3 0.00 0.05 0.00 -0.04 2.34 2.36 2jm2A11 GLY 38 H 0.00 0.53 -0.55 -0.55 8.43 7.87 2jm2A11 GLY 38 HA2 0.00 0.04 0.25 -0.51 4.01 3.79 2jm2A11 GLY 38 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 2jm2A11 CYS 39 H 0.00 0.20 0.27 -0.55 8.50 8.42 2jm2A11 CYS 39 HA 0.00 0.06 0.80 -0.75 4.58 4.68 2jm2A11 CYS 39 HB2 0.00 -0.03 0.08 -0.04 2.97 2.98 2jm2A11 CYS 39 HB3 0.00 0.03 0.04 -0.04 2.97 3.00 2jm2A11 LEU 40 H 0.00 0.09 0.12 -0.55 8.37 8.04 2jm2A11 LEU 40 HA 0.00 0.10 0.42 -0.75 4.35 4.12 2jm2A11 LEU 40 HB2 0.00 -0.01 0.12 -0.04 1.64 1.71 2jm2A11 LEU 40 HB3 0.00 0.04 0.04 -0.04 1.64 1.67 2jm2A11 LEU 40 HG 0.00 0.01 0.01 -0.04 1.64 1.62 2jm2A11 LEU 40 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2jm2A11 LEU 40 HD23 0.00 0.02 0.07 -0.04 0.89 0.94 2jm2A11 ARG 41 H 0.00 0.15 0.11 -0.55 8.46 8.16 2jm2A11 ARG 41 HA 0.00 0.16 0.85 -0.75 4.34 4.60 2jm2A11 ARG 41 HB2 0.00 -0.00 0.18 -0.04 1.90 2.03 2jm2A11 ARG 41 HB3 0.00 0.02 0.03 -0.04 1.80 1.81 2jm2A11 ARG 41 HG2 0.00 0.03 -0.01 -0.04 1.67 1.64 2jm2A11 ARG 41 HG3 0.00 0.02 -0.27 -0.04 1.67 1.38 2jm2A11 ARG 41 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 2jm2A11 ARG 41 HD3 0.00 -0.03 0.05 -0.04 3.22 3.20 2jm2A11 ARG 42 H 0.00 0.19 0.11 -0.55 8.46 8.20 2jm2A11 ARG 42 HA 0.00 0.02 0.29 -0.75 4.34 3.89 2jm2A11 ARG 42 HB2 0.00 -0.06 -0.18 -0.04 1.90 1.62 2jm2A11 ARG 42 HB3 0.00 0.23 0.19 -0.04 1.80 2.18 2jm2A11 ARG 42 HG2 0.00 0.01 0.12 -0.04 1.67 1.75 2jm2A11 ARG 42 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 2jm2A11 ARG 42 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 2jm2A11 ARG 42 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2jm2A11 GLU 43 H 0.00 0.09 -0.14 -0.55 8.60 8.01 2jm2A11 GLU 43 HA 0.00 0.21 0.68 -0.75 4.29 4.42 2jm2A11 GLU 43 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 2jm2A11 GLU 43 HB3 0.00 0.03 -0.03 -0.04 1.99 1.95 2jm2A11 GLU 43 HG2 0.00 -0.10 -0.47 -0.04 2.34 1.73 2jm2A11 GLU 43 HG3 0.00 -0.05 -0.05 -0.04 2.34 2.20 2jm2A11 GLY 44 H 0.00 0.24 0.03 -0.55 8.43 8.15 2jm2A11 GLY 44 HA2 0.00 0.02 0.32 -0.51 4.01 3.85 2jm2A11 GLY 44 HA3 0.00 0.17 0.78 -0.51 4.01 4.45 2jm2A11 GLN 45 H 0.00 0.11 -0.66 -0.55 8.47 7.37 2jm2A11 GLN 45 HA 0.00 0.17 0.41 -0.75 4.36 4.19 2jm2A11 GLN 45 HB2 0.00 0.02 -0.06 -0.04 2.15 2.07 2jm2A11 GLN 45 HB3 0.00 0.02 0.01 -0.04 2.02 2.01 2jm2A11 GLN 45 HG2 0.00 0.01 -0.05 -0.04 2.40 2.31 2jm2A11 GLN 45 HG3 0.00 0.03 -0.21 -0.04 2.39 2.18 2jm2A11 GLN 45 HE21 0.00 -0.05 -0.14 -0.04 6.97 6.75 2jm2A11 GLN 45 HE22 0.00 0.05 -0.04 -0.04 7.69 7.66