============================================================================= 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 ============================================================================= 2mrtA1 MET 1 H 0.00 0.00 0.16 -0.55 8.47 8.08 2mrtA1 MET 1 HA 0.00 -0.08 0.15 -0.75 4.52 3.83 2mrtA1 MET 1 HB2 0.00 -0.06 0.02 -0.04 2.15 2.07 2mrtA1 MET 1 HB3 0.00 0.11 -0.12 -0.04 2.03 1.98 2mrtA1 MET 1 HG2 0.00 -0.04 0.02 -0.04 2.63 2.57 2mrtA1 MET 1 HG3 0.00 -0.06 -0.01 -0.04 2.56 2.46 2mrtA1 MET 1 HE3 0.00 -0.04 -0.12 -0.04 2.10 1.90 2mrtA1 ASP 2 H 0.00 0.15 0.13 -0.55 8.40 8.13 2mrtA1 ASP 2 HA 0.00 0.18 0.92 -0.75 4.63 4.97 2mrtA1 ASP 2 HB2 0.00 -0.10 0.03 -0.04 2.71 2.59 2mrtA1 ASP 2 HB3 0.00 0.53 0.03 -0.04 2.70 3.22 2mrtA1 PRO 3 HA 0.00 0.16 0.47 -0.51 4.44 4.55 2mrtA1 PRO 3 HB2 0.00 -0.05 0.17 -0.04 2.28 2.36 2mrtA1 PRO 3 HB3 0.00 0.07 0.09 -0.04 2.02 2.15 2mrtA1 PRO 3 HG2 0.00 -0.06 0.17 -0.04 2.03 2.10 2mrtA1 PRO 3 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 2mrtA1 PRO 3 HD2 0.00 0.06 0.19 -0.04 3.68 3.88 2mrtA1 PRO 3 HD3 0.00 0.19 0.24 -0.04 3.65 4.03 2mrtA1 ASN 4 H 0.00 0.11 0.11 -0.55 8.53 8.20 2mrtA1 ASN 4 HA 0.00 0.10 0.35 -0.75 4.76 4.46 2mrtA1 ASN 4 HB2 0.00 0.06 0.20 -0.04 2.88 3.10 2mrtA1 ASN 4 HB3 0.00 -0.56 0.12 -0.04 2.79 2.31 2mrtA1 ASN 4 HD21 0.00 0.07 0.04 -0.04 7.03 7.11 2mrtA1 ASN 4 HD22 0.00 0.02 0.10 -0.04 7.74 7.82 2mrtA1 CYS 5 H 0.00 0.13 -0.18 -0.55 8.50 7.90 2mrtA1 CYS 5 HA 0.00 -0.02 0.49 -0.75 4.58 4.29 2mrtA1 CYS 5 HB2 0.00 -0.08 -0.28 -0.04 2.97 2.57 2mrtA1 CYS 5 HB3 0.00 0.15 0.04 -0.04 2.97 3.11 2mrtA1 SER 6 H 0.00 0.05 0.08 -0.55 8.46 8.05 2mrtA1 SER 6 HA 0.00 0.27 0.88 -0.75 4.49 4.88 2mrtA1 SER 6 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 2mrtA1 SER 6 HB3 0.00 0.20 -0.08 -0.04 3.93 4.01 2mrtA1 CYS 7 H 0.00 0.07 -0.12 -0.55 8.50 7.90 2mrtA1 CYS 7 HA 0.00 0.12 0.70 -0.75 4.58 4.64 2mrtA1 CYS 7 HB2 0.00 -0.01 0.09 -0.04 2.97 3.01 2mrtA1 CYS 7 HB3 0.00 0.06 0.04 -0.04 2.97 3.03 2mrtA1 ALA 8 H 0.00 0.05 0.17 -0.55 8.40 8.07 2mrtA1 ALA 8 HA 0.00 0.22 0.44 -0.75 4.34 4.25 2mrtA1 ALA 8 HB3 0.00 -0.02 0.15 -0.04 1.41 1.50 2mrtA1 THR 9 H 0.00 0.17 0.17 -0.55 8.28 8.08 2mrtA1 THR 9 HA 0.00 0.24 0.85 -0.75 4.39 4.73 2mrtA1 THR 9 HB 0.00 0.01 0.07 -0.04 4.32 4.36 2mrtA1 THR 9 HG23 0.00 0.02 0.08 -0.04 1.22 1.28 2mrtA1 ASP 10 H 0.00 -0.05 0.02 -0.55 8.40 7.82 2mrtA1 ASP 10 HA 0.00 0.24 0.57 -0.75 4.63 4.68 2mrtA1 ASP 10 HB2 0.00 0.10 0.01 -0.04 2.71 2.78 2mrtA1 ASP 10 HB3 0.00 0.09 0.10 -0.04 2.70 2.84 2mrtA1 GLY 11 H 0.00 -0.06 -0.16 -0.55 8.43 7.66 2mrtA1 GLY 11 HA2 0.00 0.03 0.23 -0.51 4.01 3.75 2mrtA1 GLY 11 HA3 0.00 0.33 0.74 -0.51 4.01 4.57 2mrtA1 SER 12 H 0.00 -0.03 -0.08 -0.55 8.46 7.81 2mrtA1 SER 12 HA 0.00 0.26 0.53 -0.75 4.49 4.53 2mrtA1 SER 12 HB2 0.00 0.05 0.03 -0.04 3.95 3.99 2mrtA1 SER 12 HB3 0.00 0.10 0.06 -0.04 3.93 4.05 2mrtA1 CYS 13 H 0.00 -0.10 -0.52 -0.55 8.50 7.34 2mrtA1 CYS 13 HA 0.00 0.13 0.41 -0.75 4.58 4.37 2mrtA1 CYS 13 HB2 0.00 0.02 0.09 -0.04 2.97 3.03 2mrtA1 CYS 13 HB3 0.00 -0.08 0.10 -0.04 2.97 2.94 2mrtA1 SER 14 H 0.00 0.08 -0.15 -0.55 8.46 7.84 2mrtA1 SER 14 HA 0.00 -0.02 0.29 -0.75 4.49 4.01 2mrtA1 SER 14 HB2 0.00 0.01 -0.39 -0.04 3.95 3.53 2mrtA1 SER 14 HB3 0.00 0.08 0.19 -0.04 3.93 4.16 2mrtA1 CYS 15 H 0.00 -0.19 -0.43 -0.55 8.50 7.34 2mrtA1 CYS 15 HA 0.00 0.22 0.30 -0.75 4.58 4.35 2mrtA1 CYS 15 HB2 0.00 -0.19 0.17 -0.04 2.97 2.91 2mrtA1 CYS 15 HB3 0.00 0.01 0.04 -0.04 2.97 2.97 2mrtA1 ALA 16 H 0.00 -0.04 0.07 -0.55 8.40 7.88 2mrtA1 ALA 16 HA 0.00 -0.06 0.41 -0.75 4.34 3.93 2mrtA1 ALA 16 HB3 0.00 0.10 0.01 -0.04 1.41 1.48 2mrtA1 GLY 17 H 0.00 0.12 0.14 -0.55 8.43 8.15 2mrtA1 GLY 17 HA2 0.00 0.02 0.34 -0.51 4.01 3.86 2mrtA1 GLY 17 HA3 0.00 0.17 0.42 -0.51 4.01 4.10 2mrtA1 SER 18 H 0.00 -0.26 -0.54 -0.55 8.46 7.11 2mrtA1 SER 18 HA 0.00 0.05 0.20 -0.75 4.49 3.98 2mrtA1 SER 18 HB2 0.00 0.24 0.44 -0.04 3.95 4.59 2mrtA1 SER 18 HB3 0.00 0.05 -0.29 -0.04 3.93 3.66 2mrtA1 CYS 19 H 0.00 0.01 0.10 -0.55 8.50 8.07 2mrtA1 CYS 19 HA 0.00 0.23 0.81 -0.75 4.58 4.87 2mrtA1 CYS 19 HB2 0.00 -0.37 0.18 -0.04 2.97 2.73 2mrtA1 CYS 19 HB3 0.00 0.14 0.12 -0.04 2.97 3.19 2mrtA1 LYS 20 H 0.00 0.14 0.16 -0.55 8.42 8.16 2mrtA1 LYS 20 HA 0.00 0.27 0.83 -0.75 4.32 4.67 2mrtA1 LYS 20 HB2 0.00 0.05 -0.07 -0.04 1.87 1.81 2mrtA1 LYS 20 HB3 0.00 -0.00 0.05 -0.04 1.79 1.80 2mrtA1 LYS 20 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 2mrtA1 LYS 20 HG3 0.00 -0.03 0.18 -0.04 1.46 1.57 2mrtA1 LYS 20 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2mrtA1 LYS 20 HD3 0.00 0.03 0.05 -0.04 1.68 1.72 2mrtA1 LYS 20 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2mrtA1 LYS 20 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.87 2mrtA1 CYS 21 H 0.00 -0.07 -0.10 -0.55 8.50 7.78 2mrtA1 CYS 21 HA 0.00 0.20 0.42 -0.75 4.58 4.44 2mrtA1 CYS 21 HB2 0.00 -0.00 0.05 -0.04 2.97 2.98 2mrtA1 CYS 21 HB3 0.00 -0.06 -0.20 -0.04 2.97 2.67 2mrtA1 LYS 22 H 0.00 0.15 0.03 -0.55 8.42 8.04 2mrtA1 LYS 22 HA 0.00 0.20 0.53 -0.75 4.32 4.30 2mrtA1 LYS 22 HB2 0.00 -0.14 0.16 -0.04 1.87 1.85 2mrtA1 LYS 22 HB3 0.00 0.04 0.03 -0.04 1.79 1.81 2mrtA1 LYS 22 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 2mrtA1 LYS 22 HG3 0.00 0.11 0.00 -0.04 1.46 1.54 2mrtA1 LYS 22 HD2 0.00 0.00 0.08 -0.04 1.69 1.73 2mrtA1 LYS 22 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 2mrtA1 LYS 22 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2mrtA1 LYS 22 HE3 0.00 0.06 0.03 -0.04 2.99 3.04 2mrtA1 GLN 23 H 0.00 -0.05 -0.12 -0.55 8.47 7.76 2mrtA1 GLN 23 HA 0.00 0.37 0.92 -0.75 4.36 4.90 2mrtA1 GLN 23 HB2 0.00 0.09 0.10 -0.04 2.15 2.30 2mrtA1 GLN 23 HB3 0.00 0.04 -0.01 -0.04 2.02 2.00 2mrtA1 GLN 23 HG2 0.00 -0.19 0.16 -0.04 2.40 2.32 2mrtA1 GLN 23 HG3 0.00 0.00 0.23 -0.04 2.39 2.59 2mrtA1 GLN 23 HE21 0.00 0.04 0.05 -0.04 6.97 7.02 2mrtA1 GLN 23 HE22 0.00 0.05 0.05 -0.04 7.69 7.75 2mrtA1 CYS 24 H 0.00 0.34 -0.39 -0.55 8.50 7.90 2mrtA1 CYS 24 HA 0.00 0.03 0.65 -0.75 4.58 4.51 2mrtA1 CYS 24 HB2 0.00 -0.15 -0.05 -0.04 2.97 2.73 2mrtA1 CYS 24 HB3 0.00 0.19 -0.00 -0.04 2.97 3.11 2mrtA1 LYS 25 H 0.00 0.09 -0.02 -0.55 8.42 7.94 2mrtA1 LYS 25 HA 0.00 0.15 0.57 -0.75 4.32 4.29 2mrtA1 LYS 25 HB2 0.00 0.01 0.04 -0.04 1.87 1.88 2mrtA1 LYS 25 HB3 0.00 -0.02 0.10 -0.04 1.79 1.83 2mrtA1 LYS 25 HG2 0.00 0.25 0.00 -0.04 1.46 1.67 2mrtA1 LYS 25 HG3 0.00 -0.01 -0.61 -0.04 1.46 0.80 2mrtA1 LYS 25 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.60 2mrtA1 LYS 25 HD3 0.00 0.03 -0.06 -0.04 1.68 1.61 2mrtA1 LYS 25 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2mrtA1 LYS 25 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89 2mrtA1 CYS 26 H 0.00 0.38 -0.37 -0.55 8.50 7.97 2mrtA1 CYS 26 HA 0.00 0.25 0.70 -0.75 4.58 4.77 2mrtA1 CYS 26 HB2 0.00 -0.01 0.04 -0.04 2.97 2.96 2mrtA1 CYS 26 HB3 0.00 0.01 0.15 -0.04 2.97 3.09 2mrtA1 THR 27 H 0.00 0.32 -0.73 -0.55 8.28 7.31 2mrtA1 THR 27 HA 0.00 0.07 0.24 -0.75 4.39 3.94 2mrtA1 THR 27 HB 0.00 0.02 0.13 -0.04 4.32 4.43 2mrtA1 THR 27 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 2mrtA1 SER 28 H 0.00 0.48 0.33 -0.55 8.46 8.72 2mrtA1 SER 28 HA 0.00 0.09 0.38 -0.75 4.49 4.21 2mrtA1 SER 28 HB2 0.00 -0.01 0.16 -0.04 3.95 4.06 2mrtA1 SER 28 HB3 0.00 0.01 0.00 -0.04 3.93 3.90 2mrtA1 CYS 29 H 0.00 0.15 -0.14 -0.55 8.50 7.96 2mrtA1 CYS 29 HA 0.00 0.16 0.39 -0.75 4.58 4.37 2mrtA1 CYS 29 HB2 0.00 0.00 0.04 -0.04 2.97 2.98 2mrtA1 CYS 29 HB3 0.00 -0.06 0.06 -0.04 2.97 2.92 2mrtA1 LYS 30 H 0.00 0.79 -0.18 -0.55 8.42 8.48 2mrtA1 LYS 30 HA 0.00 0.34 0.62 -0.75 4.32 4.52 2mrtA1 LYS 30 HB2 0.00 -0.36 -0.52 -0.04 1.87 0.95 2mrtA1 LYS 30 HB3 0.00 0.40 -0.13 -0.04 1.79 2.01 2mrtA1 LYS 30 HG2 0.00 0.09 0.07 -0.04 1.46 1.57 2mrtA1 LYS 30 HG3 0.00 -0.09 0.01 -0.04 1.46 1.34 2mrtA1 LYS 30 HD2 0.00 0.10 0.01 -0.04 1.69 1.76 2mrtA1 LYS 30 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2mrtA1 LYS 30 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 2mrtA1 LYS 30 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93