============================================================================= 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 ============================================================================= 1mhuA1 LYS 31 H 0.00 0.31 0.18 -0.55 8.42 8.36 1mhuA1 LYS 31 HA 0.00 -0.08 0.19 -0.75 4.32 3.67 1mhuA1 LYS 31 HB2 0.00 0.01 -0.06 -0.04 1.87 1.78 1mhuA1 LYS 31 HB3 0.00 0.01 0.03 -0.04 1.79 1.78 1mhuA1 LYS 31 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 1mhuA1 LYS 31 HG3 0.00 -0.00 0.02 -0.04 1.46 1.43 1mhuA1 LYS 31 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1mhuA1 LYS 31 HD3 0.00 0.03 0.02 -0.04 1.68 1.68 1mhuA1 LYS 31 HE2 0.00 -0.01 0.04 -0.04 2.99 2.98 1mhuA1 LYS 31 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1mhuA1 SER 32 H 0.00 0.11 0.08 -0.55 8.46 8.10 1mhuA1 SER 32 HA 0.00 0.10 0.61 -0.75 4.49 4.44 1mhuA1 SER 32 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 1mhuA1 SER 32 HB3 0.00 -0.04 0.10 -0.04 3.93 3.95 1mhuA1 CYS 33 H 0.00 0.13 0.24 -0.55 8.50 8.33 1mhuA1 CYS 33 HA 0.00 0.14 0.52 -0.75 4.58 4.49 1mhuA1 CYS 33 HB2 0.00 0.04 0.19 -0.04 2.97 3.16 1mhuA1 CYS 33 HB3 0.00 -0.15 0.16 -0.04 2.97 2.94 1mhuA1 CYS 34 H 0.00 0.23 0.16 -0.55 8.50 8.34 1mhuA1 CYS 34 HA 0.00 0.26 0.69 -0.75 4.58 4.78 1mhuA1 CYS 34 HB2 0.00 -0.05 0.07 -0.04 2.97 2.95 1mhuA1 CYS 34 HB3 0.00 0.20 0.03 -0.04 2.97 3.15 1mhuA1 SER 35 H 0.00 0.19 0.11 -0.55 8.46 8.21 1mhuA1 SER 35 HA 0.00 0.21 0.67 -0.75 4.49 4.62 1mhuA1 SER 35 HB2 0.00 0.04 0.20 -0.04 3.95 4.15 1mhuA1 SER 35 HB3 0.00 0.00 0.07 -0.04 3.93 3.97 1mhuA1 CYS 36 H 0.00 -0.22 -0.68 -0.55 8.50 7.05 1mhuA1 CYS 36 HA 0.00 0.39 0.87 -0.75 4.58 5.09 1mhuA1 CYS 36 HB2 0.00 -0.14 -0.64 -0.04 2.97 2.15 1mhuA1 CYS 36 HB3 0.00 -0.02 -0.15 -0.04 2.97 2.75 1mhuA1 CYS 37 H 0.00 -0.11 -0.04 -0.55 8.50 7.80 1mhuA1 CYS 37 HA 0.00 0.21 0.73 -0.75 4.58 4.77 1mhuA1 CYS 37 HB2 0.00 -0.04 -0.01 -0.04 2.97 2.88 1mhuA1 CYS 37 HB3 0.00 -0.00 -0.05 -0.04 2.97 2.87 1mhuA1 PRO 38 HA 0.00 0.17 0.51 -0.51 4.44 4.61 1mhuA1 PRO 38 HB2 0.00 0.01 0.18 -0.04 2.28 2.44 1mhuA1 PRO 38 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 1mhuA1 PRO 38 HG2 0.00 0.05 0.14 -0.04 2.03 2.18 1mhuA1 PRO 38 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 1mhuA1 PRO 38 HD2 0.00 0.01 0.12 -0.04 3.68 3.77 1mhuA1 PRO 38 HD3 0.00 0.19 0.21 -0.04 3.65 4.00 1mhuA1 VAL 39 H 0.00 0.32 0.17 -0.55 8.24 8.18 1mhuA1 VAL 39 HA 0.00 0.08 0.52 -0.75 4.13 3.97 1mhuA1 VAL 39 HB 0.00 -0.03 -0.15 -0.04 2.12 1.90 1mhuA1 VAL 39 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1mhuA1 VAL 39 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 1mhuA1 GLY 40 H 0.00 0.24 0.13 -0.55 8.43 8.25 1mhuA1 GLY 40 HA2 0.00 0.09 0.27 -0.51 4.01 3.86 1mhuA1 GLY 40 HA3 0.00 0.09 0.37 -0.51 4.01 3.96 1mhuA1 CYS 41 H 0.00 0.04 -0.51 -0.55 8.50 7.48 1mhuA1 CYS 41 HA 0.00 0.16 0.47 -0.75 4.58 4.46 1mhuA1 CYS 41 HB2 0.00 0.08 -0.07 -0.04 2.97 2.94 1mhuA1 CYS 41 HB3 0.00 0.01 -0.06 -0.04 2.97 2.88 1mhuA1 ALA 42 H 0.00 0.29 0.23 -0.55 8.40 8.37 1mhuA1 ALA 42 HA 0.00 0.09 0.36 -0.75 4.34 4.04 1mhuA1 ALA 42 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 1mhuA1 LYS 43 H 0.00 0.08 -0.40 -0.55 8.42 7.55 1mhuA1 LYS 43 HA 0.00 0.17 0.50 -0.75 4.32 4.24 1mhuA1 LYS 43 HB2 0.00 -0.07 -0.00 -0.04 1.87 1.75 1mhuA1 LYS 43 HB3 0.00 0.06 0.10 -0.04 1.79 1.91 1mhuA1 LYS 43 HG2 0.00 -0.10 0.01 -0.04 1.46 1.33 1mhuA1 LYS 43 HG3 0.00 0.24 0.13 -0.04 1.46 1.79 1mhuA1 LYS 43 HD2 0.00 0.01 0.03 -0.04 1.69 1.68 1mhuA1 LYS 43 HD3 0.00 -0.05 -0.20 -0.04 1.68 1.38 1mhuA1 LYS 43 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 1mhuA1 LYS 43 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1mhuA1 CYS 44 H 0.00 0.59 -0.76 -0.55 8.50 7.78 1mhuA1 CYS 44 HA 0.00 -0.08 0.32 -0.75 4.58 4.07 1mhuA1 CYS 44 HB2 0.00 -0.09 -0.08 -0.04 2.97 2.76 1mhuA1 CYS 44 HB3 0.00 0.13 0.19 -0.04 2.97 3.25 1mhuA1 ALA 45 H 0.00 0.20 -0.06 -0.55 8.40 7.98 1mhuA1 ALA 45 HA 0.00 0.16 0.68 -0.75 4.34 4.43 1mhuA1 ALA 45 HB3 0.00 0.02 -0.00 -0.04 1.41 1.39 1mhuA1 GLN 46 H 0.00 0.10 -0.05 -0.55 8.47 7.97 1mhuA1 GLN 46 HA 0.00 0.20 0.60 -0.75 4.36 4.41 1mhuA1 GLN 46 HB2 0.00 0.04 0.13 -0.04 2.15 2.28 1mhuA1 GLN 46 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 1mhuA1 GLN 46 HG2 0.00 0.02 -0.03 -0.04 2.40 2.35 1mhuA1 GLN 46 HG3 0.00 -0.08 -0.32 -0.04 2.39 1.95 1mhuA1 GLN 46 HE21 0.00 -0.03 -0.14 -0.04 6.97 6.76 1mhuA1 GLN 46 HE22 0.00 0.02 -0.06 -0.04 7.69 7.61 1mhuA1 GLY 47 H 0.00 0.18 -1.14 -0.55 8.43 6.93 1mhuA1 GLY 47 HA2 0.00 0.08 0.16 -0.51 4.01 3.75 1mhuA1 GLY 47 HA3 0.00 0.13 0.72 -0.51 4.01 4.35 1mhuA1 CYS 48 H 0.00 0.22 -0.15 -0.55 8.50 8.03 1mhuA1 CYS 48 HA 0.00 0.07 0.66 -0.75 4.58 4.55 1mhuA1 CYS 48 HB2 0.00 0.16 -0.09 -0.04 2.97 3.00 1mhuA1 CYS 48 HB3 0.00 0.01 0.09 -0.04 2.97 3.03 1mhuA1 ILE 49 H 0.00 0.33 0.05 -0.55 8.25 8.08 1mhuA1 ILE 49 HA 0.00 0.18 0.62 -0.75 4.18 4.23 1mhuA1 ILE 49 HB 0.00 -0.00 0.15 -0.04 1.89 2.00 1mhuA1 ILE 49 HG12 0.00 -0.08 -0.01 -0.04 1.49 1.36 1mhuA1 ILE 49 HG13 0.00 0.08 -0.10 -0.04 1.21 1.14 1mhuA1 ILE 49 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 1mhuA1 ILE 49 HD13 0.00 -0.02 0.07 -0.04 0.88 0.88 1mhuA1 CYS 50 H 0.00 0.07 -0.65 -0.55 8.50 7.37 1mhuA1 CYS 50 HA 0.00 0.01 0.72 -0.75 4.58 4.56 1mhuA1 CYS 50 HB2 0.00 0.02 -0.08 -0.04 2.97 2.87 1mhuA1 CYS 50 HB3 0.00 0.08 0.02 -0.04 2.97 3.03 1mhuA1 LYS 51 H 0.00 -0.03 0.19 -0.55 8.42 8.03 1mhuA1 LYS 51 HA 0.00 0.28 0.83 -0.75 4.32 4.68 1mhuA1 LYS 51 HB2 0.00 0.04 0.06 -0.04 1.87 1.93 1mhuA1 LYS 51 HB3 0.00 0.05 -0.16 -0.04 1.79 1.63 1mhuA1 LYS 51 HG2 0.00 0.01 -0.23 -0.04 1.46 1.19 1mhuA1 LYS 51 HG3 0.00 0.03 -0.05 -0.04 1.46 1.40 1mhuA1 LYS 51 HD2 0.00 0.13 -0.02 -0.04 1.69 1.76 1mhuA1 LYS 51 HD3 0.00 -0.19 0.11 -0.04 1.68 1.56 1mhuA1 LYS 51 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1mhuA1 LYS 51 HE3 0.00 0.04 0.05 -0.04 2.99 3.04 1mhuA1 GLY 52 H 0.00 -0.20 0.11 -0.55 8.43 7.79 1mhuA1 GLY 52 HA2 0.00 0.10 0.34 -0.51 4.01 3.94 1mhuA1 GLY 52 HA3 0.00 -0.31 0.45 -0.51 4.01 3.64 1mhuA1 ALA 53 H 0.00 -0.07 -0.14 -0.55 8.40 7.65 1mhuA1 ALA 53 HA 0.00 0.28 0.61 -0.75 4.34 4.48 1mhuA1 ALA 53 HB3 0.00 -0.08 0.10 -0.04 1.41 1.39 1mhuA1 SER 54 H 0.00 -0.02 0.16 -0.55 8.46 8.05 1mhuA1 SER 54 HA 0.00 0.17 0.81 -0.75 4.49 4.71 1mhuA1 SER 54 HB2 0.00 0.07 -0.06 -0.04 3.95 3.93 1mhuA1 SER 54 HB3 0.00 0.05 -0.09 -0.04 3.93 3.86 1mhuA1 ASP 55 H 0.00 -0.09 0.18 -0.55 8.40 7.95 1mhuA1 ASP 55 HA 0.00 0.35 0.84 -0.75 4.63 5.06 1mhuA1 ASP 55 HB2 0.00 -0.07 0.13 -0.04 2.71 2.73 1mhuA1 ASP 55 HB3 0.00 0.03 -0.03 -0.04 2.70 2.65 1mhuA1 LYS 56 H 0.00 -0.06 -0.04 -0.55 8.42 7.77 1mhuA1 LYS 56 HA 0.00 0.13 0.49 -0.75 4.32 4.19 1mhuA1 LYS 56 HB2 0.00 0.16 -0.20 -0.04 1.87 1.78 1mhuA1 LYS 56 HB3 0.00 -0.05 -0.02 -0.04 1.79 1.68 1mhuA1 LYS 56 HG2 0.00 0.04 0.04 -0.04 1.46 1.49 1mhuA1 LYS 56 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 1mhuA1 LYS 56 HD2 0.00 -0.06 -0.11 -0.04 1.69 1.48 1mhuA1 LYS 56 HD3 0.00 0.06 -0.08 -0.04 1.68 1.62 1mhuA1 LYS 56 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1mhuA1 LYS 56 HE3 0.00 0.01 -0.01 -0.04 2.99 2.94 1mhuA1 CYS 57 H 0.00 0.21 -0.01 -0.55 8.50 8.16 1mhuA1 CYS 57 HA 0.00 0.24 0.89 -0.75 4.58 4.95 1mhuA1 CYS 57 HB2 0.00 -0.13 0.18 -0.04 2.97 2.98 1mhuA1 CYS 57 HB3 0.00 0.13 -0.19 -0.04 2.97 2.86 1mhuA1 SER 58 H 0.00 0.01 0.19 -0.55 8.46 8.12 1mhuA1 SER 58 HA 0.00 0.16 0.61 -0.75 4.49 4.51 1mhuA1 SER 58 HB2 0.00 0.06 0.19 -0.04 3.95 4.16 1mhuA1 SER 58 HB3 0.00 0.14 -0.14 -0.04 3.93 3.89 1mhuA1 CYS 59 H 0.00 -0.06 0.18 -0.55 8.50 8.08 1mhuA1 CYS 59 HA 0.00 0.35 0.97 -0.75 4.58 5.15 1mhuA1 CYS 59 HB2 0.00 0.15 0.15 -0.04 2.97 3.23 1mhuA1 CYS 59 HB3 0.00 0.14 0.13 -0.04 2.97 3.20 1mhuA1 CYS 60 H 0.00 -0.11 -0.01 -0.55 8.50 7.83 1mhuA1 CYS 60 HA 0.00 0.25 0.62 -0.75 4.58 4.70 1mhuA1 CYS 60 HB2 0.00 -0.01 -0.08 -0.04 2.97 2.84 1mhuA1 CYS 60 HB3 0.00 0.01 0.09 -0.04 2.97 3.03 1mhuA1 ALA 61 H 0.00 0.01 -0.22 -0.55 8.40 7.65 1mhuA1 ALA 61 HA 0.00 0.11 0.08 -0.75 4.34 3.77 1mhuA1 ALA 61 HB3 0.00 0.05 -0.01 -0.04 1.41 1.41