============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 6 0.900 10.179 -5.534 -4.869 -99.200 -91.000 HIS 22 0.900 -7.802 2.564 0.225 -99.200 -91.000 TYR 27 0.840 -11.393 5.001 0.516 -99.200 -91.000 HIS 30 0.900 -2.978 1.793 -1.077 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jydA13 GLY 1 HA2 0.00 -0.09 0.20 -0.51 4.01 3.61 2jydA13 GLY 1 HA3 0.00 -0.03 0.10 -0.51 4.01 3.57 2jydA13 SER 2 H 0.00 0.11 0.05 -0.55 8.46 8.07 2jydA13 SER 2 HA 0.00 0.13 0.80 -0.75 4.49 4.66 2jydA13 SER 2 HB2 0.00 0.00 0.05 -0.04 3.95 3.97 2jydA13 SER 2 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 2jydA13 MET 3 H 0.01 0.18 0.13 -0.55 8.47 8.24 2jydA13 MET 3 HA 0.01 0.12 0.58 -0.75 4.52 4.48 2jydA13 MET 3 HB2 0.01 0.10 0.06 -0.04 2.15 2.28 2jydA13 MET 3 HB3 0.01 -0.02 -0.02 -0.04 2.03 1.96 2jydA13 MET 3 HG2 0.00 -0.01 0.10 -0.04 2.63 2.69 2jydA13 MET 3 HG3 0.00 0.07 0.02 -0.04 2.56 2.61 2jydA13 MET 3 HE3 -0.00 0.03 0.02 -0.04 2.10 2.11 2jydA13 ALA 4 H 0.01 0.14 0.10 -0.55 8.40 8.10 2jydA13 ALA 4 HA 0.02 0.15 0.37 -0.75 4.34 4.12 2jydA13 ALA 4 HB3 0.01 0.02 -0.22 -0.04 1.41 1.18 2jydA13 ALA 5 H 0.01 0.04 -0.17 -0.55 8.40 7.74 2jydA13 ALA 5 HA 0.02 0.04 0.29 -0.75 4.34 3.93 2jydA13 ALA 5 HB3 0.04 0.08 -0.10 -0.04 1.41 1.38 2jydA13 HIS 6 H 0.12 0.27 0.38 -0.55 8.41 8.64 2jydA13 HIS 6 HA -0.00 0.12 0.52 -0.75 4.63 4.51 2jydA13 HIS 6 HB2 -0.00 -0.03 0.20 -0.04 3.26 3.38 2jydA13 HIS 6 HB3 -0.00 0.02 0.09 -0.04 3.20 3.26 2jydA13 HIS 6 HD2 -0.00 -0.04 0.05 -0.04 6.97 6.93 2jydA13 HIS 6 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.68 2jydA13 SER 7 H 0.08 0.49 -0.22 -0.55 8.46 8.27 2jydA13 SER 7 HA 0.02 0.20 0.56 -0.75 4.49 4.52 2jydA13 SER 7 HB2 0.03 -0.07 0.11 -0.04 3.95 3.98 2jydA13 SER 7 HB3 0.03 0.00 0.11 -0.04 3.93 4.03 2jydA13 ALA 8 H -0.02 0.41 -1.02 -0.55 8.40 7.23 2jydA13 ALA 8 HA -0.01 0.13 0.81 -0.75 4.34 4.52 2jydA13 ALA 8 HB3 -0.01 0.05 -0.03 -0.04 1.41 1.38 2jydA13 ASP 9 H -0.01 0.14 0.06 -0.55 8.40 8.04 2jydA13 ASP 9 HA -0.03 0.26 0.68 -0.75 4.63 4.79 2jydA13 ASP 9 HB2 -0.01 0.01 0.03 -0.04 2.71 2.69 2jydA13 ASP 9 HB3 -0.01 -0.02 0.16 -0.04 2.70 2.79 2jydA13 LEU 10 H -0.03 0.26 -0.59 -0.55 8.37 7.46 2jydA13 LEU 10 HA -0.02 0.17 0.75 -0.75 4.35 4.49 2jydA13 LEU 10 HB2 -0.03 0.06 -0.01 -0.04 1.64 1.62 2jydA13 LEU 10 HB3 -0.02 -0.01 0.11 -0.04 1.64 1.69 2jydA13 LEU 10 HG -0.02 -0.11 -0.12 -0.04 1.64 1.34 2jydA13 LEU 10 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 2jydA13 LEU 10 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.76 2jydA13 LYS 11 H -0.04 0.04 -0.33 -0.55 8.42 7.53 2jydA13 LYS 11 HA -0.07 0.22 0.79 -0.75 4.32 4.51 2jydA13 LYS 11 HB2 -0.07 -0.25 -0.13 -0.04 1.87 1.38 2jydA13 LYS 11 HB3 -0.07 0.04 -0.13 -0.04 1.79 1.60 2jydA13 LYS 11 HG2 -0.08 0.04 -0.02 -0.04 1.46 1.36 2jydA13 LYS 11 HG3 -0.05 0.11 -0.19 -0.04 1.46 1.29 2jydA13 LYS 11 HD2 -0.06 0.19 -0.17 -0.04 1.69 1.61 2jydA13 LYS 11 HD3 -0.07 -0.19 -0.31 -0.04 1.68 1.07 2jydA13 LYS 11 HE2 -0.14 0.07 0.07 -0.04 2.99 2.94 2jydA13 LYS 11 HE3 -0.17 -0.05 0.05 -0.04 2.99 2.78 2jydA13 CYS 12 H -0.06 0.02 -0.11 -0.55 8.50 7.81 2jydA13 CYS 12 HA -0.01 0.41 0.49 -0.75 4.58 4.72 2jydA13 CYS 12 HB2 0.06 -0.15 -0.18 -0.04 2.97 2.66 2jydA13 CYS 12 HB3 0.06 -0.12 -0.42 -0.04 2.97 2.44 2jydA13 PRO 13 HA -0.01 0.17 0.35 -0.51 4.44 4.43 2jydA13 PRO 13 HB2 -0.01 -0.05 -0.04 -0.04 2.28 2.14 2jydA13 PRO 13 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 2jydA13 PRO 13 HG2 -0.01 -0.17 0.14 -0.04 2.03 1.95 2jydA13 PRO 13 HG3 -0.01 0.16 0.11 -0.04 2.03 2.25 2jydA13 PRO 13 HD2 0.01 -0.10 -0.03 -0.04 3.68 3.51 2jydA13 PRO 13 HD3 0.01 0.40 0.20 -0.04 3.65 4.21 2jydA13 THR 14 H 0.00 -0.05 -0.40 -0.55 8.28 7.28 2jydA13 THR 14 HA -0.01 0.13 0.49 -0.75 4.39 4.24 2jydA13 THR 14 HB 0.01 -0.07 -0.03 -0.04 4.32 4.19 2jydA13 THR 14 HG23 -0.01 -0.01 -0.22 -0.04 1.22 0.95 2jydA13 PRO 15 HA -0.07 0.21 0.42 -0.51 4.44 4.50 2jydA13 PRO 15 HB2 0.03 0.04 0.03 -0.04 2.28 2.33 2jydA13 PRO 15 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 2jydA13 PRO 15 HG2 0.01 -0.01 0.10 -0.04 2.03 2.08 2jydA13 PRO 15 HG3 -0.00 0.13 0.11 -0.04 2.03 2.23 2jydA13 PRO 15 HD2 -0.00 -0.05 0.25 -0.04 3.68 3.84 2jydA13 PRO 15 HD3 -0.01 0.28 0.37 -0.04 3.65 4.25 2jydA13 GLY 16 H -0.00 0.01 -0.12 -0.55 8.43 7.78 2jydA13 GLY 16 HA2 0.03 0.22 0.60 -0.51 4.01 4.35 2jydA13 GLY 16 HA3 0.02 0.02 0.31 -0.51 4.01 3.85 2jydA13 CYS 17 H -0.02 0.18 -0.80 -0.55 8.50 7.31 2jydA13 CYS 17 HA 0.01 0.18 0.70 -0.75 4.58 4.71 2jydA13 CYS 17 HB2 0.02 -0.11 -0.15 -0.04 2.97 2.68 2jydA13 CYS 17 HB3 0.02 0.17 -0.07 -0.04 2.97 3.04 2jydA13 ASP 18 H -0.00 -0.15 0.18 -0.55 8.40 7.88 2jydA13 ASP 18 HA -0.06 0.31 0.79 -0.75 4.63 4.92 2jydA13 ASP 18 HB2 -0.03 0.07 0.09 -0.04 2.71 2.80 2jydA13 ASP 18 HB3 -0.02 0.06 -0.17 -0.04 2.70 2.53 2jydA13 GLY 19 H -0.09 -0.12 0.18 -0.55 8.43 7.85 2jydA13 GLY 19 HA2 -0.67 -0.09 0.24 -0.51 4.01 2.98 2jydA13 GLY 19 HA3 -0.25 0.35 0.92 -0.51 4.01 4.52 2jydA13 SER 20 H -0.11 0.00 -0.01 -0.55 8.46 7.80 2jydA13 SER 20 HA -0.05 0.13 1.10 -0.75 4.49 4.91 2jydA13 SER 20 HB2 0.01 -0.01 0.02 -0.04 3.95 3.92 2jydA13 SER 20 HB3 0.01 0.09 0.13 -0.04 3.93 4.12 2jydA13 GLY 21 H 0.12 0.59 0.32 -0.55 8.43 8.92 2jydA13 GLY 21 HA2 0.16 0.12 0.28 -0.51 4.01 4.06 2jydA13 GLY 21 HA3 0.12 0.11 0.61 -0.51 4.01 4.34 2jydA13 HIS 22 H 0.16 0.31 0.19 -0.55 8.41 8.52 2jydA13 HIS 22 HA -0.08 0.53 0.60 -0.75 4.63 4.92 2jydA13 HIS 22 HB2 0.14 -0.11 -0.15 -0.04 3.26 3.11 2jydA13 HIS 22 HB3 0.05 -0.24 -0.03 -0.04 3.20 2.94 2jydA13 HIS 22 HD2 -0.21 -0.03 0.09 -0.04 6.97 6.78 2jydA13 HIS 22 HE1 -0.18 0.08 -0.04 -0.04 7.75 7.58 2jydA13 ILE 23 H -0.02 0.23 -0.02 -0.55 8.25 7.89 2jydA13 ILE 23 HA 0.03 0.17 0.47 -0.75 4.18 4.09 2jydA13 ILE 23 HB -0.04 -0.02 -0.05 -0.04 1.89 1.74 2jydA13 ILE 23 HG12 -0.03 -0.08 0.07 -0.04 1.49 1.41 2jydA13 ILE 23 HG13 -0.02 0.03 -0.00 -0.04 1.21 1.18 2jydA13 ILE 23 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 2jydA13 ILE 23 HD13 0.01 0.02 0.09 -0.04 0.88 0.95 2jydA13 THR 24 H 0.14 -0.01 -0.14 -0.55 8.28 7.73 2jydA13 THR 24 HA 0.06 0.16 0.37 -0.75 4.39 4.24 2jydA13 THR 24 HB 0.12 0.03 0.05 -0.04 4.32 4.47 2jydA13 THR 24 HG23 0.26 -0.07 -0.09 -0.04 1.22 1.28 2jydA13 GLY 25 H 0.15 -0.00 -0.57 -0.55 8.43 7.46 2jydA13 GLY 25 HA2 0.09 0.03 0.30 -0.51 4.01 3.92 2jydA13 GLY 25 HA3 0.05 0.15 0.43 -0.51 4.01 4.13 2jydA13 ASN 26 H 0.14 -0.13 -0.14 -0.55 8.53 7.86 2jydA13 ASN 26 HA -0.07 0.27 0.83 -0.75 4.76 5.02 2jydA13 ASN 26 HB2 -0.02 -0.11 -0.15 -0.04 2.88 2.56 2jydA13 ASN 26 HB3 -0.36 -0.01 0.02 -0.04 2.79 2.39 2jydA13 ASN 26 HD21 0.02 -0.12 -0.14 -0.04 7.03 6.75 2jydA13 ASN 26 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.64 2jydA13 TYR 27 H 0.15 -0.09 0.03 -0.55 8.29 7.84 2jydA13 TYR 27 HA -0.07 0.28 0.90 -0.75 4.56 4.90 2jydA13 TYR 27 HB2 -0.41 -0.01 -0.12 -0.04 3.06 2.48 2jydA13 TYR 27 HB3 -0.11 -0.05 0.15 -0.04 2.98 2.93 2jydA13 TYR 27 HD2 -0.28 -0.12 -0.05 -0.04 7.15 6.66 2jydA13 TYR 27 HE2 -0.12 0.01 -0.05 -0.04 6.85 6.65 2jydA13 ALA 28 H 0.18 0.12 0.17 -0.55 8.40 8.33 2jydA13 ALA 28 HA 0.09 0.22 0.88 -0.75 4.34 4.77 2jydA13 ALA 28 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 2jydA13 SER 29 H 0.18 0.11 0.25 -0.55 8.46 8.45 2jydA13 SER 29 HA 0.12 -0.02 0.84 -0.75 4.49 4.69 2jydA13 SER 29 HB2 -0.01 0.14 0.11 -0.04 3.95 4.15 2jydA13 SER 29 HB3 -0.01 0.02 0.22 -0.04 3.93 4.12 2jydA13 HIS 30 H -0.29 0.96 0.40 -0.55 8.41 8.94 2jydA13 HIS 30 HA 0.03 0.12 0.70 -0.75 4.63 4.73 2jydA13 HIS 30 HB2 -0.14 -0.30 0.20 -0.04 3.26 2.98 2jydA13 HIS 30 HB3 -0.23 0.11 -0.13 -0.04 3.20 2.90 2jydA13 HIS 30 HD2 -0.12 -0.05 -0.10 -0.04 6.97 6.65 2jydA13 HIS 30 HE1 -0.10 0.06 -0.30 -0.04 7.75 7.37 2jydA13 ARG 31 H 0.12 -0.12 0.24 -0.55 8.46 8.14 2jydA13 ARG 31 HA -0.09 0.13 0.48 -0.75 4.34 4.11 2jydA13 ARG 31 HB2 -0.01 -0.05 -0.29 -0.04 1.90 1.50 2jydA13 ARG 31 HB3 -0.01 -0.00 0.01 -0.04 1.80 1.76 2jydA13 ARG 31 HG2 -0.07 0.03 0.09 -0.04 1.67 1.67 2jydA13 ARG 31 HG3 -0.04 0.00 -0.03 -0.04 1.67 1.57 2jydA13 ARG 31 HD2 -0.02 -0.08 -0.02 -0.04 3.22 3.06 2jydA13 ARG 31 HD3 -0.03 0.14 -0.13 -0.04 3.22 3.15 2jydA13 SER 32 H 0.14 -0.09 0.27 -0.55 8.46 8.24 2jydA13 SER 32 HA 0.02 0.33 0.94 -0.75 4.49 5.02 2jydA13 SER 32 HB2 -0.01 -0.14 0.05 -0.04 3.95 3.81 2jydA13 SER 32 HB3 -0.00 0.14 0.15 -0.04 3.93 4.18 2jydA13 LEU 33 H -0.02 0.31 0.18 -0.55 8.37 8.29 2jydA13 LEU 33 HA -0.07 0.04 0.46 -0.75 4.35 4.02 2jydA13 LEU 33 HB2 -0.02 0.05 0.17 -0.04 1.64 1.79 2jydA13 LEU 33 HB3 -0.04 0.09 0.13 -0.04 1.64 1.79 2jydA13 LEU 33 HG -0.02 -0.12 0.01 -0.04 1.64 1.47 2jydA13 LEU 33 HD13 -0.02 0.04 -0.02 -0.04 0.93 0.89 2jydA13 LEU 33 HD23 -0.04 0.01 0.07 -0.04 0.89 0.89 2jydA13 SER 34 H -0.08 0.01 -0.78 -0.55 8.46 7.06 2jydA13 SER 34 HA -0.07 0.22 0.65 -0.75 4.49 4.54 2jydA13 SER 34 HB2 -0.06 0.04 -0.06 -0.04 3.95 3.83 2jydA13 SER 34 HB3 -0.04 0.08 0.08 -0.04 3.93 4.01 2jydA13 GLY 35 H -0.33 0.20 -0.11 -0.55 8.43 7.64 2jydA13 GLY 35 HA2 -0.35 0.18 0.77 -0.51 4.01 4.10 2jydA13 GLY 35 HA3 -1.09 0.04 0.29 -0.51 4.01 2.74 2jydA13 CYS 36 H -0.38 0.08 -0.11 -0.55 8.50 7.54 2jydA13 CYS 36 HA -0.51 0.16 0.40 -0.75 4.58 3.87 2jydA13 CYS 36 HB2 -0.13 0.09 0.15 -0.04 2.97 3.03 2jydA13 CYS 36 HB3 -0.07 -0.09 -0.06 -0.04 2.97 2.71 2jydA13 PRO 37 HA -0.05 0.09 0.35 -0.51 4.44 4.33 2jydA13 PRO 37 HB2 0.01 0.11 -0.07 -0.04 2.28 2.29 2jydA13 PRO 37 HB3 0.01 -0.04 -0.44 -0.04 2.02 1.50 2jydA13 PRO 37 HG2 0.04 0.05 -0.04 -0.04 2.03 2.04 2jydA13 PRO 37 HG3 0.07 0.06 -0.09 -0.04 2.03 2.03 2jydA13 PRO 37 HD2 0.06 -0.05 0.13 -0.04 3.68 3.77 2jydA13 PRO 37 HD3 -0.21 0.47 0.07 -0.04 3.65 3.94 2jydA13 ARG 38 H -0.03 -0.02 -0.44 -0.55 8.46 7.42 2jydA13 ARG 38 HA -0.00 0.30 0.74 -0.75 4.34 4.61 2jydA13 ARG 38 HB2 0.01 -0.12 -0.13 -0.04 1.90 1.62 2jydA13 ARG 38 HB3 0.01 0.06 0.01 -0.04 1.80 1.83 2jydA13 ARG 38 HG2 0.01 0.09 -0.04 -0.04 1.67 1.69 2jydA13 ARG 38 HG3 0.01 0.02 -0.39 -0.04 1.67 1.27 2jydA13 ARG 38 HD2 0.02 -0.18 0.01 -0.04 3.22 3.03 2jydA13 ARG 38 HD3 0.02 0.14 0.00 -0.04 3.22 3.34 2jydA13 ALA 39 H -0.04 0.30 -0.52 -0.55 8.40 7.59 2jydA13 ALA 39 HA -0.02 -0.08 0.37 -0.75 4.34 3.85 2jydA13 ALA 39 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 2jydA13 LYS 40 H -0.01 0.10 0.22 -0.55 8.42 8.18 2jydA13 LYS 40 HA -0.00 -0.06 0.29 -0.75 4.32 3.79 2jydA13 LYS 40 HB2 -0.01 0.05 -0.37 -0.04 1.87 1.50 2jydA13 LYS 40 HB3 -0.01 0.00 0.22 -0.04 1.79 1.97 2jydA13 LYS 40 HG2 -0.00 0.05 0.06 -0.04 1.46 1.52 2jydA13 LYS 40 HG3 -0.00 -0.17 0.13 -0.04 1.46 1.38 2jydA13 LYS 40 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 2jydA13 LYS 40 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.53 2jydA13 LYS 40 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 2jydA13 LYS 40 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 2jydA13 LYS 41 H -0.00 0.45 -0.54 -0.55 8.42 7.77 2jydA13 LYS 41 HA -0.00 0.03 0.24 -0.75 4.32 3.84 2jydA13 LYS 41 HB2 0.00 0.02 0.00 -0.04 1.87 1.85 2jydA13 LYS 41 HB3 0.01 0.06 0.05 -0.04 1.79 1.86 2jydA13 LYS 41 HG2 0.00 0.00 -0.01 -0.04 1.46 1.41 2jydA13 LYS 41 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 2jydA13 LYS 41 HD2 0.01 0.03 -0.24 -0.04 1.69 1.45 2jydA13 LYS 41 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2jydA13 LYS 41 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2jydA13 LYS 41 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 2jydA13 SER 42 H 0.00 0.16 0.26 -0.55 8.46 8.33 2jydA13 SER 42 HA 0.00 -0.03 0.35 -0.75 4.49 4.06 2jydA13 SER 42 HB2 0.00 0.22 0.10 -0.04 3.95 4.24 2jydA13 SER 42 HB3 0.00 -0.05 0.15 -0.04 3.93 3.99 2jydA13 GLY 43 H 0.00 0.50 -0.49 -0.55 8.43 7.89 2jydA13 GLY 43 HA2 0.00 -0.10 0.31 -0.51 4.01 3.72 2jydA13 GLY 43 HA3 0.00 0.11 0.46 -0.51 4.01 4.06 2jydA13 LEU 44 H 0.00 0.08 0.08 -0.55 8.37 7.99 2jydA13 LEU 44 HA 0.01 0.21 0.41 -0.75 4.35 4.23 2jydA13 LEU 44 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 2jydA13 LEU 44 HB3 0.01 0.06 0.08 -0.04 1.64 1.75 2jydA13 LEU 44 HG 0.00 -0.13 0.15 -0.04 1.64 1.62 2jydA13 LEU 44 HD13 -0.00 0.01 0.10 -0.04 0.93 1.00 2jydA13 LEU 44 HD23 0.00 -0.00 0.10 -0.04 0.89 0.95 2jydA13 ARG 45 H 0.01 -0.02 -0.24 -0.55 8.46 7.65 2jydA13 ARG 45 HA 0.01 0.20 0.61 -0.75 4.34 4.41 2jydA13 ARG 45 HB2 0.01 -0.07 0.03 -0.04 1.90 1.83 2jydA13 ARG 45 HB3 0.00 0.00 -0.00 -0.04 1.80 1.77 2jydA13 ARG 45 HG2 0.00 0.04 0.15 -0.04 1.67 1.82 2jydA13 ARG 45 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 2jydA13 ARG 45 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 2jydA13 ARG 45 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 2jydA13 VAL 46 H 0.01 0.35 -0.77 -0.55 8.24 7.28 2jydA13 VAL 46 HA 0.00 0.19 0.75 -0.75 4.13 4.32 2jydA13 VAL 46 HB 0.00 0.30 0.15 -0.04 2.12 2.54 2jydA13 VAL 46 HG13 0.00 -0.02 0.03 -0.04 0.97 0.94 2jydA13 VAL 46 HG23 0.00 -0.06 -0.13 -0.04 0.95 0.71