============================================================================= 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 ============================================================================= 1mrtA1 LYS 31 H 0.00 0.11 0.01 -0.55 8.42 7.99 1mrtA1 LYS 31 HA 0.00 -0.10 0.24 -0.75 4.32 3.71 1mrtA1 LYS 31 HB2 0.00 0.02 -0.05 -0.04 1.87 1.80 1mrtA1 LYS 31 HB3 0.00 -0.07 -0.16 -0.04 1.79 1.53 1mrtA1 LYS 31 HG2 0.00 0.03 0.03 -0.04 1.46 1.47 1mrtA1 LYS 31 HG3 0.00 0.01 -0.03 -0.04 1.46 1.40 1mrtA1 LYS 31 HD2 0.00 -0.05 -0.22 -0.04 1.69 1.38 1mrtA1 LYS 31 HD3 0.00 0.02 -0.01 -0.04 1.68 1.64 1mrtA1 LYS 31 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 1mrtA1 LYS 31 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1mrtA1 SER 32 H 0.00 -0.13 0.16 -0.55 8.46 7.95 1mrtA1 SER 32 HA 0.00 0.36 0.96 -0.75 4.49 5.06 1mrtA1 SER 32 HB2 0.00 0.26 -0.87 -0.04 3.95 3.31 1mrtA1 SER 32 HB3 0.00 -0.31 0.09 -0.04 3.93 3.67 1mrtA1 CYS 33 H 0.00 -0.19 0.26 -0.55 8.50 8.03 1mrtA1 CYS 33 HA 0.00 0.27 0.80 -0.75 4.58 4.90 1mrtA1 CYS 33 HB2 0.00 0.14 -0.05 -0.04 2.97 3.02 1mrtA1 CYS 33 HB3 0.00 -0.03 0.12 -0.04 2.97 3.02 1mrtA1 CYS 34 H 0.00 0.04 -0.02 -0.55 8.50 7.97 1mrtA1 CYS 34 HA 0.00 0.37 0.79 -0.75 4.58 4.99 1mrtA1 CYS 34 HB2 0.00 -0.21 0.18 -0.04 2.97 2.90 1mrtA1 CYS 34 HB3 0.00 0.29 0.05 -0.04 2.97 3.26 1mrtA1 SER 35 H 0.00 0.23 0.15 -0.55 8.46 8.29 1mrtA1 SER 35 HA 0.00 0.23 0.77 -0.75 4.49 4.73 1mrtA1 SER 35 HB2 0.00 0.03 0.04 -0.04 3.95 3.98 1mrtA1 SER 35 HB3 0.00 0.08 0.12 -0.04 3.93 4.09 1mrtA1 CYS 36 H 0.00 -0.14 -0.08 -0.55 8.50 7.73 1mrtA1 CYS 36 HA 0.00 0.33 0.86 -0.75 4.58 5.02 1mrtA1 CYS 36 HB2 0.00 -0.01 -0.06 -0.04 2.97 2.86 1mrtA1 CYS 36 HB3 0.00 0.05 -0.07 -0.04 2.97 2.91 1mrtA1 CYS 37 H 0.00 -0.18 -0.27 -0.55 8.50 7.51 1mrtA1 CYS 37 HA 0.00 0.35 0.72 -0.75 4.58 4.90 1mrtA1 CYS 37 HB2 0.00 -0.04 0.08 -0.04 2.97 2.97 1mrtA1 CYS 37 HB3 0.00 -0.00 0.07 -0.04 2.97 3.00 1mrtA1 PRO 38 HA 0.00 -0.47 0.73 -0.51 4.44 4.19 1mrtA1 PRO 38 HB2 0.00 0.05 0.23 -0.04 2.28 2.52 1mrtA1 PRO 38 HB3 0.00 0.21 0.30 -0.04 2.02 2.49 1mrtA1 PRO 38 HG2 0.00 0.10 -0.02 -0.04 2.03 2.07 1mrtA1 PRO 38 HG3 0.00 0.12 -0.03 -0.04 2.03 2.07 1mrtA1 PRO 38 HD2 0.00 0.26 -0.40 -0.04 3.68 3.49 1mrtA1 PRO 38 HD3 0.00 -0.18 -0.94 -0.04 3.65 2.49 1mrtA1 VAL 39 H 0.00 0.41 0.00 -0.55 8.24 8.10 1mrtA1 VAL 39 HA 0.00 0.11 0.30 -0.75 4.13 3.79 1mrtA1 VAL 39 HB 0.00 0.02 0.06 -0.04 2.12 2.16 1mrtA1 VAL 39 HG13 0.00 0.14 0.14 -0.04 0.97 1.21 1mrtA1 VAL 39 HG23 0.00 -0.03 -0.67 -0.04 0.95 0.21 1mrtA1 GLY 40 H 0.00 0.07 0.04 -0.55 8.43 8.00 1mrtA1 GLY 40 HA2 0.00 0.19 0.29 -0.51 4.01 3.98 1mrtA1 GLY 40 HA3 0.00 0.07 0.33 -0.51 4.01 3.89 1mrtA1 CYS 41 H 0.00 -0.12 -0.61 -0.55 8.50 7.23 1mrtA1 CYS 41 HA 0.00 0.14 0.25 -0.75 4.58 4.22 1mrtA1 CYS 41 HB2 0.00 0.06 0.03 -0.04 2.97 3.02 1mrtA1 CYS 41 HB3 0.00 0.00 0.01 -0.04 2.97 2.94 1mrtA1 ALA 42 H 0.00 0.12 0.13 -0.55 8.40 8.10 1mrtA1 ALA 42 HA 0.00 0.20 0.44 -0.75 4.34 4.23 1mrtA1 ALA 42 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1mrtA1 LYS 43 H 0.00 0.10 -0.02 -0.55 8.42 7.95 1mrtA1 LYS 43 HA 0.00 0.12 0.35 -0.75 4.32 4.04 1mrtA1 LYS 43 HB2 0.00 -0.05 0.11 -0.04 1.87 1.89 1mrtA1 LYS 43 HB3 0.00 -0.05 -0.13 -0.04 1.79 1.57 1mrtA1 LYS 43 HG2 0.00 0.01 0.06 -0.04 1.46 1.49 1mrtA1 LYS 43 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 1mrtA1 LYS 43 HD2 0.00 -0.07 0.11 -0.04 1.69 1.68 1mrtA1 LYS 43 HD3 0.00 0.29 0.20 -0.04 1.68 2.13 1mrtA1 LYS 43 HE2 0.00 -0.05 0.08 -0.04 2.99 2.98 1mrtA1 LYS 43 HE3 0.00 -0.06 0.06 -0.04 2.99 2.95 1mrtA1 CYS 44 H 0.00 -0.02 -1.40 -0.55 8.50 6.54 1mrtA1 CYS 44 HA 0.00 0.30 0.73 -0.75 4.58 4.85 1mrtA1 CYS 44 HB2 0.00 -0.08 -0.13 -0.04 2.97 2.72 1mrtA1 CYS 44 HB3 0.00 -0.03 -0.00 -0.04 2.97 2.89 1mrtA1 SER 45 H 0.00 0.68 -0.23 -0.55 8.46 8.36 1mrtA1 SER 45 HA 0.00 0.21 0.34 -0.75 4.49 4.29 1mrtA1 SER 45 HB2 0.00 -0.12 0.15 -0.04 3.95 3.94 1mrtA1 SER 45 HB3 0.00 -0.05 0.05 -0.04 3.93 3.89 1mrtA1 GLN 46 H 0.00 0.12 -0.15 -0.55 8.47 7.89 1mrtA1 GLN 46 HA 0.00 0.25 0.91 -0.75 4.36 4.77 1mrtA1 GLN 46 HB2 0.00 0.02 -0.06 -0.04 2.15 2.08 1mrtA1 GLN 46 HB3 0.00 -0.02 0.12 -0.04 2.02 2.08 1mrtA1 GLN 46 HG2 0.00 -0.02 0.06 -0.04 2.40 2.40 1mrtA1 GLN 46 HG3 0.00 -0.02 0.17 -0.04 2.39 2.50 1mrtA1 GLN 46 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 1mrtA1 GLN 46 HE22 0.00 -0.04 -0.13 -0.04 7.69 7.48 1mrtA1 GLY 47 H 0.00 0.28 -0.54 -0.55 8.43 7.63 1mrtA1 GLY 47 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 1mrtA1 GLY 47 HA3 0.00 0.12 0.37 -0.51 4.01 3.99 1mrtA1 CYS 48 H 0.00 0.20 0.05 -0.55 8.50 8.20 1mrtA1 CYS 48 HA 0.00 -0.02 0.38 -0.75 4.58 4.18 1mrtA1 CYS 48 HB2 0.00 0.06 0.14 -0.04 2.97 3.13 1mrtA1 CYS 48 HB3 0.00 0.04 0.19 -0.04 2.97 3.16 1mrtA1 ILE 49 H 0.00 0.44 0.45 -0.55 8.25 8.60 1mrtA1 ILE 49 HA 0.00 0.14 0.58 -0.75 4.18 4.14 1mrtA1 ILE 49 HB 0.00 -0.06 0.17 -0.04 1.89 1.95 1mrtA1 ILE 49 HG12 0.00 0.20 0.20 -0.04 1.49 1.84 1mrtA1 ILE 49 HG13 0.00 -0.13 -0.07 -0.04 1.21 0.97 1mrtA1 ILE 49 HG23 0.00 0.15 -0.01 -0.04 0.93 1.03 1mrtA1 ILE 49 HD13 0.00 -0.06 -0.05 -0.04 0.88 0.73 1mrtA1 CYS 50 H 0.00 0.06 -0.66 -0.55 8.50 7.35 1mrtA1 CYS 50 HA 0.00 0.22 0.89 -0.75 4.58 4.94 1mrtA1 CYS 50 HB2 0.00 0.05 -0.18 -0.04 2.97 2.80 1mrtA1 CYS 50 HB3 0.00 -0.06 0.00 -0.04 2.97 2.88 1mrtA1 LYS 51 H 0.00 0.27 -0.11 -0.55 8.42 8.03 1mrtA1 LYS 51 HA 0.00 0.15 0.82 -0.75 4.32 4.54 1mrtA1 LYS 51 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 1mrtA1 LYS 51 HB3 0.00 0.01 0.09 -0.04 1.79 1.85 1mrtA1 LYS 51 HG2 0.00 -0.03 -0.49 -0.04 1.46 0.89 1mrtA1 LYS 51 HG3 0.00 0.03 -0.09 -0.04 1.46 1.36 1mrtA1 LYS 51 HD2 0.00 0.11 0.11 -0.04 1.69 1.86 1mrtA1 LYS 51 HD3 0.00 0.05 -0.24 -0.04 1.68 1.45 1mrtA1 LYS 51 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 1mrtA1 LYS 51 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1mrtA1 GLU 52 H 0.00 0.12 -0.31 -0.55 8.60 7.86 1mrtA1 GLU 52 HA 0.00 0.05 0.37 -0.75 4.29 3.95 1mrtA1 GLU 52 HB2 0.00 0.33 0.15 -0.04 2.09 2.52 1mrtA1 GLU 52 HB3 0.00 -0.10 -0.04 -0.04 1.99 1.81 1mrtA1 GLU 52 HG2 0.00 -0.06 -0.06 -0.04 2.34 2.18 1mrtA1 GLU 52 HG3 0.00 -0.04 -0.06 -0.04 2.34 2.20 1mrtA1 ALA 53 H 0.00 0.17 -0.07 -0.55 8.40 7.95 1mrtA1 ALA 53 HA 0.00 0.31 0.47 -0.75 4.34 4.37 1mrtA1 ALA 53 HB3 0.00 -0.00 -0.15 -0.04 1.41 1.22 1mrtA1 SER 54 H 0.00 0.25 0.11 -0.55 8.46 8.27 1mrtA1 SER 54 HA 0.00 0.18 0.67 -0.75 4.49 4.58 1mrtA1 SER 54 HB2 0.00 -0.04 0.14 -0.04 3.95 4.01 1mrtA1 SER 54 HB3 0.00 0.06 0.21 -0.04 3.93 4.16 1mrtA1 ASP 55 H 0.00 0.05 -0.79 -0.55 8.40 7.11 1mrtA1 ASP 55 HA 0.00 0.06 0.24 -0.75 4.63 4.18 1mrtA1 ASP 55 HB2 0.00 0.11 -0.29 -0.04 2.71 2.50 1mrtA1 ASP 55 HB3 0.00 -0.03 -0.06 -0.04 2.70 2.58 1mrtA1 LYS 56 H 0.00 -0.02 -0.03 -0.55 8.42 7.82 1mrtA1 LYS 56 HA 0.00 0.12 0.48 -0.75 4.32 4.17 1mrtA1 LYS 56 HB2 0.00 0.24 0.07 -0.04 1.87 2.13 1mrtA1 LYS 56 HB3 0.00 -0.07 -0.19 -0.04 1.79 1.49 1mrtA1 LYS 56 HG2 0.00 0.00 -0.27 -0.04 1.46 1.16 1mrtA1 LYS 56 HG3 0.00 0.03 0.14 -0.04 1.46 1.59 1mrtA1 LYS 56 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1mrtA1 LYS 56 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.56 1mrtA1 LYS 56 HE2 0.00 -0.04 -0.09 -0.04 2.99 2.82 1mrtA1 LYS 56 HE3 0.00 0.04 -0.14 -0.04 2.99 2.85 1mrtA1 CYS 57 H 0.00 0.34 0.22 -0.55 8.50 8.51 1mrtA1 CYS 57 HA 0.00 0.31 1.08 -0.75 4.58 5.21 1mrtA1 CYS 57 HB2 0.00 0.18 0.16 -0.04 2.97 3.27 1mrtA1 CYS 57 HB3 0.00 -0.03 -0.01 -0.04 2.97 2.89 1mrtA1 SER 58 H 0.00 0.18 0.17 -0.55 8.46 8.26 1mrtA1 SER 58 HA 0.00 0.20 0.74 -0.75 4.49 4.68 1mrtA1 SER 58 HB2 0.00 0.05 0.15 -0.04 3.95 4.11 1mrtA1 SER 58 HB3 0.00 0.08 -0.08 -0.04 3.93 3.88 1mrtA1 CYS 59 H 0.00 -0.04 0.09 -0.55 8.50 8.00 1mrtA1 CYS 59 HA 0.00 0.31 0.89 -0.75 4.58 5.02 1mrtA1 CYS 59 HB2 0.00 0.06 0.05 -0.04 2.97 3.04 1mrtA1 CYS 59 HB3 0.00 0.09 0.08 -0.04 2.97 3.10 1mrtA1 CYS 60 H 0.00 -0.11 -0.22 -0.55 8.50 7.62 1mrtA1 CYS 60 HA 0.00 0.27 0.83 -0.75 4.58 4.92 1mrtA1 CYS 60 HB2 0.00 -0.16 0.09 -0.04 2.97 2.85 1mrtA1 CYS 60 HB3 0.00 -0.03 0.01 -0.04 2.97 2.91 1mrtA1 ALA 61 H 0.00 0.14 -0.03 -0.55 8.40 7.96 1mrtA1 ALA 61 HA 0.00 0.32 0.71 -0.75 4.34 4.61 1mrtA1 ALA 61 HB3 0.00 0.03 0.03 -0.04 1.41 1.44