============================================================================= 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 ============================================================================= 2mhuA1 MET 1 H 0.00 0.00 0.13 -0.55 8.47 8.05 2mhuA1 MET 1 HA 0.00 -0.19 -0.48 -0.75 4.52 3.10 2mhuA1 MET 1 HB2 0.00 -0.08 0.11 -0.04 2.15 2.14 2mhuA1 MET 1 HB3 0.00 0.03 -0.04 -0.04 2.03 1.98 2mhuA1 MET 1 HG2 0.00 -0.03 -0.06 -0.04 2.63 2.49 2mhuA1 MET 1 HG3 0.00 -0.01 0.01 -0.04 2.56 2.51 2mhuA1 MET 1 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 2mhuA1 ASP 2 H 0.00 0.09 0.06 -0.55 8.40 8.00 2mhuA1 ASP 2 HA 0.00 0.16 0.57 -0.75 4.63 4.61 2mhuA1 ASP 2 HB2 0.00 0.05 0.01 -0.04 2.71 2.73 2mhuA1 ASP 2 HB3 0.00 0.03 0.06 -0.04 2.70 2.75 2mhuA1 PRO 3 HA 0.00 0.19 0.52 -0.51 4.44 4.64 2mhuA1 PRO 3 HB2 0.00 0.03 0.11 -0.04 2.28 2.38 2mhuA1 PRO 3 HB3 0.00 0.09 0.08 -0.04 2.02 2.15 2mhuA1 PRO 3 HG2 0.00 -0.03 0.11 -0.04 2.03 2.07 2mhuA1 PRO 3 HG3 0.00 0.11 0.08 -0.04 2.03 2.18 2mhuA1 PRO 3 HD2 0.00 0.04 0.12 -0.04 3.68 3.80 2mhuA1 PRO 3 HD3 0.00 0.12 0.20 -0.04 3.65 3.92 2mhuA1 ASN 4 H 0.00 0.09 0.03 -0.55 8.53 8.10 2mhuA1 ASN 4 HA 0.00 0.26 0.48 -0.75 4.76 4.75 2mhuA1 ASN 4 HB2 0.00 -0.06 0.08 -0.04 2.88 2.86 2mhuA1 ASN 4 HB3 0.00 -0.02 0.20 -0.04 2.79 2.93 2mhuA1 ASN 4 HD21 0.00 -0.05 -0.02 -0.04 7.03 6.92 2mhuA1 ASN 4 HD22 0.00 0.68 -0.10 -0.04 7.74 8.28 2mhuA1 CYS 5 H 0.00 0.18 -0.10 -0.55 8.50 8.03 2mhuA1 CYS 5 HA 0.00 0.11 0.74 -0.75 4.58 4.68 2mhuA1 CYS 5 HB2 0.00 0.20 -0.28 -0.04 2.97 2.85 2mhuA1 CYS 5 HB3 0.00 0.06 0.01 -0.04 2.97 3.00 2mhuA1 SER 6 H 0.00 0.21 0.05 -0.55 8.46 8.17 2mhuA1 SER 6 HA 0.00 0.27 0.75 -0.75 4.49 4.75 2mhuA1 SER 6 HB2 0.00 0.03 0.14 -0.04 3.95 4.08 2mhuA1 SER 6 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 2mhuA1 CYS 7 H 0.00 -0.02 -0.34 -0.55 8.50 7.58 2mhuA1 CYS 7 HA 0.00 0.12 0.27 -0.75 4.58 4.22 2mhuA1 CYS 7 HB2 0.00 -0.06 0.16 -0.04 2.97 3.03 2mhuA1 CYS 7 HB3 0.00 0.04 0.15 -0.04 2.97 3.12 2mhuA1 ALA 8 H 0.00 0.69 -0.24 -0.55 8.40 8.30 2mhuA1 ALA 8 HA 0.00 0.12 0.68 -0.75 4.34 4.39 2mhuA1 ALA 8 HB3 0.00 0.00 -0.10 -0.04 1.41 1.27 2mhuA1 ALA 9 H 0.00 0.05 0.10 -0.55 8.40 8.01 2mhuA1 ALA 9 HA 0.00 0.06 0.35 -0.75 4.34 3.99 2mhuA1 ALA 9 HB3 0.00 -0.00 0.16 -0.04 1.41 1.53 2mhuA1 GLY 10 H 0.00 0.04 0.11 -0.55 8.43 8.04 2mhuA1 GLY 10 HA2 0.00 0.02 0.34 -0.51 4.01 3.85 2mhuA1 GLY 10 HA3 0.00 0.04 0.27 -0.51 4.01 3.82 2mhuA1 ASP 11 H 0.00 0.08 0.13 -0.55 8.40 8.06 2mhuA1 ASP 11 HA 0.00 0.01 0.36 -0.75 4.63 4.25 2mhuA1 ASP 11 HB2 0.00 0.01 0.18 -0.04 2.71 2.86 2mhuA1 ASP 11 HB3 0.00 0.00 0.06 -0.04 2.70 2.73 2mhuA1 SER 12 H 0.00 0.08 0.22 -0.55 8.46 8.21 2mhuA1 SER 12 HA 0.00 0.16 0.70 -0.75 4.49 4.60 2mhuA1 SER 12 HB2 0.00 -0.10 0.11 -0.04 3.95 3.92 2mhuA1 SER 12 HB3 0.00 0.09 -0.23 -0.04 3.93 3.75 2mhuA1 CYS 13 H 0.00 0.13 0.02 -0.55 8.50 8.11 2mhuA1 CYS 13 HA 0.00 0.12 0.78 -0.75 4.58 4.73 2mhuA1 CYS 13 HB2 0.00 0.02 0.08 -0.04 2.97 3.04 2mhuA1 CYS 13 HB3 0.00 0.05 0.18 -0.04 2.97 3.16 2mhuA1 THR 14 H 0.00 0.36 -0.06 -0.55 8.28 8.03 2mhuA1 THR 14 HA 0.00 0.15 0.72 -0.75 4.39 4.50 2mhuA1 THR 14 HB 0.00 0.03 0.07 -0.04 4.32 4.38 2mhuA1 THR 14 HG23 0.00 0.00 0.08 -0.04 1.22 1.27 2mhuA1 CYS 15 H 0.00 0.16 -0.62 -0.55 8.50 7.49 2mhuA1 CYS 15 HA 0.00 0.33 0.51 -0.75 4.58 4.67 2mhuA1 CYS 15 HB2 0.00 0.00 -0.02 -0.04 2.97 2.91 2mhuA1 CYS 15 HB3 0.00 0.08 0.08 -0.04 2.97 3.09 2mhuA1 ALA 16 H 0.00 -0.04 -0.66 -0.55 8.40 7.15 2mhuA1 ALA 16 HA 0.00 0.06 0.27 -0.75 4.34 3.92 2mhuA1 ALA 16 HB3 0.00 0.01 0.07 -0.04 1.41 1.46 2mhuA1 GLY 17 H 0.00 0.11 -0.05 -0.55 8.43 7.93 2mhuA1 GLY 17 HA2 0.00 0.20 0.70 -0.51 4.01 4.41 2mhuA1 GLY 17 HA3 0.00 -0.01 0.35 -0.51 4.01 3.84 2mhuA1 SER 18 H 0.00 0.36 -0.86 -0.55 8.46 7.41 2mhuA1 SER 18 HA 0.00 0.00 0.28 -0.75 4.49 4.02 2mhuA1 SER 18 HB2 0.00 -0.09 -0.03 -0.04 3.95 3.79 2mhuA1 SER 18 HB3 0.00 0.17 0.37 -0.04 3.93 4.43 2mhuA1 CYS 19 H 0.00 0.23 0.00 -0.55 8.50 8.18 2mhuA1 CYS 19 HA 0.00 0.12 0.98 -0.75 4.58 4.93 2mhuA1 CYS 19 HB2 0.00 0.06 0.06 -0.04 2.97 3.04 2mhuA1 CYS 19 HB3 0.00 0.04 0.18 -0.04 2.97 3.15 2mhuA1 LYS 20 H 0.00 0.23 -0.16 -0.55 8.42 7.93 2mhuA1 LYS 20 HA 0.00 0.15 0.47 -0.75 4.32 4.19 2mhuA1 LYS 20 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 2mhuA1 LYS 20 HB3 0.00 0.00 0.02 -0.04 1.79 1.77 2mhuA1 LYS 20 HG2 0.00 0.00 -0.02 -0.04 1.46 1.40 2mhuA1 LYS 20 HG3 0.00 -0.02 -0.25 -0.04 1.46 1.15 2mhuA1 LYS 20 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 2mhuA1 LYS 20 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 2mhuA1 LYS 20 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.86 2mhuA1 LYS 20 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2mhuA1 CYS 21 H 0.00 -0.10 -0.40 -0.55 8.50 7.45 2mhuA1 CYS 21 HA 0.00 -0.02 0.32 -0.75 4.58 4.13 2mhuA1 CYS 21 HB2 0.00 -0.06 0.08 -0.04 2.97 2.95 2mhuA1 CYS 21 HB3 0.00 0.07 0.01 -0.04 2.97 3.01 2mhuA1 LYS 22 H 0.00 0.06 0.16 -0.55 8.42 8.09 2mhuA1 LYS 22 HA 0.00 0.20 0.58 -0.75 4.32 4.35 2mhuA1 LYS 22 HB2 0.00 0.02 0.18 -0.04 1.87 2.03 2mhuA1 LYS 22 HB3 0.00 -0.10 0.32 -0.04 1.79 1.97 2mhuA1 LYS 22 HG2 0.00 0.05 0.05 -0.04 1.46 1.52 2mhuA1 LYS 22 HG3 0.00 0.01 0.07 -0.04 1.46 1.49 2mhuA1 LYS 22 HD2 0.00 -0.14 0.10 -0.04 1.69 1.61 2mhuA1 LYS 22 HD3 0.00 0.08 -0.20 -0.04 1.68 1.52 2mhuA1 LYS 22 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 2mhuA1 LYS 22 HE3 0.00 0.02 -0.01 -0.04 2.99 2.95 2mhuA1 GLU 23 H 0.00 0.13 0.12 -0.55 8.60 8.30 2mhuA1 GLU 23 HA 0.00 0.21 0.58 -0.75 4.29 4.34 2mhuA1 GLU 23 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 2mhuA1 GLU 23 HB3 0.00 -0.12 0.10 -0.04 1.99 1.93 2mhuA1 GLU 23 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 2mhuA1 GLU 23 HG3 0.00 0.12 0.04 -0.04 2.34 2.46 2mhuA1 CYS 24 H 0.00 0.49 -0.82 -0.55 8.50 7.63 2mhuA1 CYS 24 HA 0.00 -0.19 0.26 -0.75 4.58 3.89 2mhuA1 CYS 24 HB2 0.00 0.02 -0.03 -0.04 2.97 2.91 2mhuA1 CYS 24 HB3 0.00 0.19 -0.01 -0.04 2.97 3.11 2mhuA1 LYS 25 H 0.00 -0.13 0.20 -0.55 8.42 7.93 2mhuA1 LYS 25 HA 0.00 0.32 0.82 -0.75 4.32 4.71 2mhuA1 LYS 25 HB2 0.00 0.13 -0.03 -0.04 1.87 1.92 2mhuA1 LYS 25 HB3 0.00 -0.10 0.03 -0.04 1.79 1.68 2mhuA1 LYS 25 HG2 0.00 0.04 0.14 -0.04 1.46 1.60 2mhuA1 LYS 25 HG3 0.00 0.00 0.02 -0.04 1.46 1.44 2mhuA1 LYS 25 HD2 0.00 -0.02 -0.11 -0.04 1.69 1.52 2mhuA1 LYS 25 HD3 0.00 -0.09 -0.23 -0.04 1.68 1.31 2mhuA1 LYS 25 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 2mhuA1 LYS 25 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2mhuA1 CYS 26 H 0.00 -0.13 0.09 -0.55 8.50 7.91 2mhuA1 CYS 26 HA 0.00 0.03 0.38 -0.75 4.58 4.24 2mhuA1 CYS 26 HB2 0.00 0.05 0.14 -0.04 2.97 3.12 2mhuA1 CYS 26 HB3 0.00 -0.06 -0.02 -0.04 2.97 2.86 2mhuA1 THR 27 H 0.00 0.10 0.24 -0.55 8.28 8.07 2mhuA1 THR 27 HA 0.00 0.18 0.31 -0.75 4.39 4.12 2mhuA1 THR 27 HB 0.00 -0.10 0.19 -0.04 4.32 4.37 2mhuA1 THR 27 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 2mhuA1 SER 28 H 0.00 0.05 -0.08 -0.55 8.46 7.89 2mhuA1 SER 28 HA 0.00 0.08 0.30 -0.75 4.49 4.12 2mhuA1 SER 28 HB2 0.00 -0.05 -0.02 -0.04 3.95 3.83 2mhuA1 SER 28 HB3 0.00 0.05 0.02 -0.04 3.93 3.96 2mhuA1 CYS 29 H 0.00 0.11 -1.16 -0.55 8.50 6.90 2mhuA1 CYS 29 HA 0.00 0.15 0.81 -0.75 4.58 4.79 2mhuA1 CYS 29 HB2 0.00 -0.10 -0.05 -0.04 2.97 2.78 2mhuA1 CYS 29 HB3 0.00 -0.05 0.11 -0.04 2.97 2.99 2mhuA1 LYS 30 H 0.00 0.22 -0.38 -0.55 8.42 7.70 2mhuA1 LYS 30 HA 0.00 0.10 0.33 -0.75 4.32 3.99 2mhuA1 LYS 30 HB2 0.00 0.15 -0.25 -0.04 1.87 1.73 2mhuA1 LYS 30 HB3 0.00 -0.09 0.01 -0.04 1.79 1.67 2mhuA1 LYS 30 HG2 0.00 -0.09 -0.01 -0.04 1.46 1.31 2mhuA1 LYS 30 HG3 0.00 0.13 0.12 -0.04 1.46 1.66 2mhuA1 LYS 30 HD2 0.00 -0.03 -0.49 -0.04 1.69 1.12 2mhuA1 LYS 30 HD3 0.00 -0.05 -0.38 -0.04 1.68 1.22 2mhuA1 LYS 30 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.87 2mhuA1 LYS 30 HE3 0.00 -0.08 -0.04 -0.04 2.99 2.83