============================================================================= 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 4.635 15.351 -7.230 -99.200 -91.000 HIS 22 0.900 -7.812 2.760 0.563 -99.200 -91.000 TYR 27 0.840 -11.401 5.389 0.022 -99.200 -91.000 HIS 30 0.900 -3.000 1.805 -1.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jydA12 GLY 1 HA2 -0.01 -0.05 0.19 -0.51 4.01 3.63 2jydA12 GLY 1 HA3 -0.01 -0.06 0.21 -0.51 4.01 3.64 2jydA12 SER 2 H -0.02 0.13 0.09 -0.55 8.46 8.11 2jydA12 SER 2 HA -0.02 0.20 0.85 -0.75 4.49 4.77 2jydA12 SER 2 HB2 -0.03 0.01 -0.11 -0.04 3.95 3.79 2jydA12 SER 2 HB3 -0.02 -0.05 0.06 -0.04 3.93 3.88 2jydA12 MET 3 H -0.02 0.14 0.08 -0.55 8.47 8.12 2jydA12 MET 3 HA -0.03 0.14 0.63 -0.75 4.52 4.51 2jydA12 MET 3 HB2 -0.01 0.02 0.13 -0.04 2.15 2.25 2jydA12 MET 3 HB3 -0.02 -0.02 0.22 -0.04 2.03 2.17 2jydA12 MET 3 HG2 -0.00 -0.06 -0.04 -0.04 2.63 2.49 2jydA12 MET 3 HG3 -0.01 0.05 0.00 -0.04 2.56 2.57 2jydA12 MET 3 HE3 0.02 0.00 -0.01 -0.04 2.10 2.06 2jydA12 ALA 4 H -0.06 0.40 -0.01 -0.55 8.40 8.19 2jydA12 ALA 4 HA -0.24 0.07 0.71 -0.75 4.34 4.13 2jydA12 ALA 4 HB3 -0.10 0.02 -0.05 -0.04 1.41 1.24 2jydA12 ALA 5 H -0.17 0.14 -0.00 -0.55 8.40 7.81 2jydA12 ALA 5 HA -0.02 0.22 0.74 -0.75 4.34 4.52 2jydA12 ALA 5 HB3 0.05 0.00 0.07 -0.04 1.41 1.49 2jydA12 HIS 6 H -0.44 -0.01 -0.16 -0.55 8.41 7.26 2jydA12 HIS 6 HA -0.00 0.26 0.86 -0.75 4.63 5.00 2jydA12 HIS 6 HB2 -0.00 -0.10 0.14 -0.04 3.26 3.26 2jydA12 HIS 6 HB3 0.00 0.05 -0.00 -0.04 3.20 3.21 2jydA12 HIS 6 HD2 -0.00 -0.02 -0.10 -0.04 6.97 6.80 2jydA12 HIS 6 HE1 -0.00 0.03 -0.03 -0.04 7.75 7.70 2jydA12 SER 7 H 0.15 0.11 0.07 -0.55 8.46 8.24 2jydA12 SER 7 HA 0.01 0.09 0.43 -0.75 4.49 4.26 2jydA12 SER 7 HB2 0.04 0.01 0.14 -0.04 3.95 4.10 2jydA12 SER 7 HB3 0.02 0.03 0.06 -0.04 3.93 4.01 2jydA12 ALA 8 H -0.04 0.32 0.35 -0.55 8.40 8.48 2jydA12 ALA 8 HA -0.02 0.17 0.76 -0.75 4.34 4.50 2jydA12 ALA 8 HB3 -0.11 0.01 -0.06 -0.04 1.41 1.20 2jydA12 ASP 9 H -0.03 0.18 0.09 -0.55 8.40 8.10 2jydA12 ASP 9 HA -0.03 0.13 0.58 -0.75 4.63 4.55 2jydA12 ASP 9 HB2 -0.02 -0.02 0.14 -0.04 2.71 2.77 2jydA12 ASP 9 HB3 -0.02 0.03 0.22 -0.04 2.70 2.88 2jydA12 LEU 10 H -0.04 0.51 -0.58 -0.55 8.37 7.71 2jydA12 LEU 10 HA -0.03 0.13 0.66 -0.75 4.35 4.35 2jydA12 LEU 10 HB2 -0.03 0.00 0.11 -0.04 1.64 1.68 2jydA12 LEU 10 HB3 -0.05 -0.12 -0.05 -0.04 1.64 1.37 2jydA12 LEU 10 HG -0.03 0.22 -0.32 -0.04 1.64 1.47 2jydA12 LEU 10 HD13 -0.03 0.03 0.01 -0.04 0.93 0.90 2jydA12 LEU 10 HD23 -0.05 0.00 -0.01 -0.04 0.89 0.79 2jydA12 LYS 11 H -0.04 -0.08 -0.31 -0.55 8.42 7.44 2jydA12 LYS 11 HA -0.04 -0.08 0.25 -0.75 4.32 3.70 2jydA12 LYS 11 HB2 -0.02 0.27 0.02 -0.04 1.87 2.10 2jydA12 LYS 11 HB3 -0.01 0.11 -0.05 -0.04 1.79 1.79 2jydA12 LYS 11 HG2 -0.02 -0.03 -0.30 -0.04 1.46 1.07 2jydA12 LYS 11 HG3 -0.01 0.04 -0.10 -0.04 1.46 1.35 2jydA12 LYS 11 HD2 -0.01 0.14 -0.14 -0.04 1.69 1.63 2jydA12 LYS 11 HD3 -0.03 -0.09 -0.11 -0.04 1.68 1.40 2jydA12 LYS 11 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2jydA12 LYS 11 HE3 -0.01 0.04 0.05 -0.04 2.99 3.02 2jydA12 CYS 12 H -0.03 0.00 -0.02 -0.55 8.50 7.90 2jydA12 CYS 12 HA -0.00 0.20 0.37 -0.75 4.58 4.39 2jydA12 CYS 12 HB2 0.08 -0.12 -0.08 -0.04 2.97 2.81 2jydA12 CYS 12 HB3 0.03 -0.08 -0.02 -0.04 2.97 2.85 2jydA12 PRO 13 HA -0.00 0.17 0.31 -0.51 4.44 4.40 2jydA12 PRO 13 HB2 -0.01 -0.08 -0.03 -0.04 2.28 2.13 2jydA12 PRO 13 HB3 -0.00 0.08 0.09 -0.04 2.02 2.15 2jydA12 PRO 13 HG2 -0.00 -0.20 0.11 -0.04 2.03 1.89 2jydA12 PRO 13 HG3 -0.00 0.16 0.09 -0.04 2.03 2.24 2jydA12 PRO 13 HD2 0.03 -0.14 -0.09 -0.04 3.68 3.44 2jydA12 PRO 13 HD3 0.01 0.32 0.03 -0.04 3.65 3.97 2jydA12 THR 14 H 0.02 -0.08 -0.57 -0.55 8.28 7.09 2jydA12 THR 14 HA -0.00 0.18 0.57 -0.75 4.39 4.38 2jydA12 THR 14 HB 0.03 -0.11 -0.07 -0.04 4.32 4.13 2jydA12 THR 14 HG23 -0.00 -0.06 -0.31 -0.04 1.22 0.81 2jydA12 PRO 15 HA -0.00 0.18 0.40 -0.51 4.44 4.50 2jydA12 PRO 15 HB2 -0.00 -0.00 0.05 -0.04 2.28 2.28 2jydA12 PRO 15 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 2jydA12 PRO 15 HG2 -0.00 0.07 0.13 -0.04 2.03 2.19 2jydA12 PRO 15 HG3 -0.00 0.12 0.10 -0.04 2.03 2.21 2jydA12 PRO 15 HD2 -0.00 0.01 0.25 -0.04 3.68 3.89 2jydA12 PRO 15 HD3 -0.00 0.31 0.39 -0.04 3.65 4.31 2jydA12 GLY 16 H 0.00 0.12 -0.07 -0.55 8.43 7.94 2jydA12 GLY 16 HA2 0.00 0.16 0.52 -0.51 4.01 4.18 2jydA12 GLY 16 HA3 0.00 0.00 0.29 -0.51 4.01 3.80 2jydA12 CYS 17 H 0.01 0.12 -0.95 -0.55 8.50 7.13 2jydA12 CYS 17 HA 0.03 0.11 0.52 -0.75 4.58 4.48 2jydA12 CYS 17 HB2 0.04 -0.07 -0.15 -0.04 2.97 2.75 2jydA12 CYS 17 HB3 0.05 0.19 -0.12 -0.04 2.97 3.05 2jydA12 ASP 18 H 0.04 -0.10 0.17 -0.55 8.40 7.96 2jydA12 ASP 18 HA -0.01 0.33 0.90 -0.75 4.63 5.10 2jydA12 ASP 18 HB2 -0.00 0.06 0.10 -0.04 2.71 2.82 2jydA12 ASP 18 HB3 0.01 0.05 -0.05 -0.04 2.70 2.67 2jydA12 GLY 19 H -0.02 -0.08 0.16 -0.55 8.43 7.95 2jydA12 GLY 19 HA2 -0.45 -0.05 0.31 -0.51 4.01 3.31 2jydA12 GLY 19 HA3 -0.18 0.26 0.91 -0.51 4.01 4.49 2jydA12 SER 20 H -0.06 0.02 -0.04 -0.55 8.46 7.83 2jydA12 SER 20 HA -0.05 0.07 1.14 -0.75 4.49 4.89 2jydA12 SER 20 HB2 0.03 -0.00 0.02 -0.04 3.95 3.95 2jydA12 SER 20 HB3 0.02 0.13 0.20 -0.04 3.93 4.24 2jydA12 GLY 21 H 0.15 0.58 0.05 -0.55 8.43 8.66 2jydA12 GLY 21 HA2 0.19 0.12 0.15 -0.51 4.01 3.96 2jydA12 GLY 21 HA3 0.14 0.10 0.44 -0.51 4.01 4.19 2jydA12 HIS 22 H 0.18 0.28 0.20 -0.55 8.41 8.52 2jydA12 HIS 22 HA -0.09 0.66 0.61 -0.75 4.63 5.06 2jydA12 HIS 22 HB2 0.14 -0.19 -0.11 -0.04 3.26 3.06 2jydA12 HIS 22 HB3 0.03 -0.25 0.01 -0.04 3.20 2.95 2jydA12 HIS 22 HD2 0.14 0.08 -0.47 -0.04 6.97 6.69 2jydA12 HIS 22 HE1 -0.40 0.01 -0.06 -0.04 7.75 7.26 2jydA12 ILE 23 H -0.02 0.26 0.01 -0.55 8.25 7.94 2jydA12 ILE 23 HA 0.02 0.17 0.51 -0.75 4.18 4.13 2jydA12 ILE 23 HB -0.04 0.03 -0.06 -0.04 1.89 1.77 2jydA12 ILE 23 HG12 -0.03 -0.10 0.12 -0.04 1.49 1.43 2jydA12 ILE 23 HG13 -0.02 0.03 0.02 -0.04 1.21 1.19 2jydA12 ILE 23 HG23 0.01 0.00 -0.16 -0.04 0.93 0.74 2jydA12 ILE 23 HD13 0.00 0.01 0.10 -0.04 0.88 0.96 2jydA12 THR 24 H 0.15 0.00 -0.13 -0.55 8.28 7.75 2jydA12 THR 24 HA 0.06 0.17 0.40 -0.75 4.39 4.26 2jydA12 THR 24 HB 0.11 0.04 0.05 -0.04 4.32 4.48 2jydA12 THR 24 HG23 0.21 -0.07 -0.12 -0.04 1.22 1.20 2jydA12 GLY 25 H 0.14 0.01 -0.65 -0.55 8.43 7.39 2jydA12 GLY 25 HA2 0.09 0.01 0.31 -0.51 4.01 3.91 2jydA12 GLY 25 HA3 0.05 0.15 0.39 -0.51 4.01 4.09 2jydA12 ASN 26 H 0.12 -0.09 -0.21 -0.55 8.53 7.81 2jydA12 ASN 26 HA -0.07 0.26 0.80 -0.75 4.76 5.00 2jydA12 ASN 26 HB2 0.03 -0.11 -0.17 -0.04 2.88 2.59 2jydA12 ASN 26 HB3 -0.26 -0.02 0.06 -0.04 2.79 2.52 2jydA12 ASN 26 HD21 0.03 -0.12 -0.12 -0.04 7.03 6.78 2jydA12 ASN 26 HD22 0.00 0.01 -0.05 -0.04 7.74 7.66 2jydA12 TYR 27 H 0.12 -0.02 0.01 -0.55 8.29 7.84 2jydA12 TYR 27 HA -0.07 0.27 0.86 -0.75 4.56 4.87 2jydA12 TYR 27 HB2 -0.44 -0.03 -0.13 -0.04 3.06 2.41 2jydA12 TYR 27 HB3 -0.10 -0.08 0.14 -0.04 2.98 2.91 2jydA12 TYR 27 HD2 -0.28 -0.13 -0.10 -0.04 7.15 6.60 2jydA12 TYR 27 HE2 -0.11 0.00 -0.04 -0.04 6.85 6.66 2jydA12 ALA 28 H 0.19 0.12 0.18 -0.55 8.40 8.35 2jydA12 ALA 28 HA 0.09 0.21 0.84 -0.75 4.34 4.73 2jydA12 ALA 28 HB3 0.06 0.03 0.07 -0.04 1.41 1.52 2jydA12 SER 29 H 0.19 0.11 0.22 -0.55 8.46 8.44 2jydA12 SER 29 HA 0.12 -0.07 0.76 -0.75 4.49 4.54 2jydA12 SER 29 HB2 -0.00 0.09 0.11 -0.04 3.95 4.11 2jydA12 SER 29 HB3 -0.02 0.08 0.24 -0.04 3.93 4.19 2jydA12 HIS 30 H -0.28 0.78 0.34 -0.55 8.41 8.71 2jydA12 HIS 30 HA 0.03 0.09 0.55 -0.75 4.63 4.55 2jydA12 HIS 30 HB2 -0.21 -0.26 0.14 -0.04 3.26 2.89 2jydA12 HIS 30 HB3 -0.34 0.17 -0.17 -0.04 3.20 2.83 2jydA12 HIS 30 HD2 -0.12 -0.28 -0.12 -0.04 6.97 6.41 2jydA12 HIS 30 HE1 -0.06 0.05 -0.28 -0.04 7.75 7.41 2jydA12 ARG 31 H 0.11 0.05 0.12 -0.55 8.46 8.19 2jydA12 ARG 31 HA -0.03 0.10 0.55 -0.75 4.34 4.20 2jydA12 ARG 31 HB2 -0.02 0.00 -0.32 -0.04 1.90 1.52 2jydA12 ARG 31 HB3 0.00 0.01 0.12 -0.04 1.80 1.89 2jydA12 ARG 31 HG2 -0.02 -0.01 0.01 -0.04 1.67 1.60 2jydA12 ARG 31 HG3 -0.02 0.03 0.04 -0.04 1.67 1.68 2jydA12 ARG 31 HD2 -0.07 -0.10 -0.08 -0.04 3.22 2.93 2jydA12 ARG 31 HD3 -0.13 0.34 0.42 -0.04 3.22 3.81 2jydA12 SER 32 H 0.22 0.17 0.20 -0.55 8.46 8.50 2jydA12 SER 32 HA 0.01 0.29 0.72 -0.75 4.49 4.75 2jydA12 SER 32 HB2 -0.03 -0.23 0.04 -0.04 3.95 3.69 2jydA12 SER 32 HB3 -0.00 0.21 0.15 -0.04 3.93 4.24 2jydA12 LEU 33 H -0.03 0.32 0.21 -0.55 8.37 8.32 2jydA12 LEU 33 HA -0.09 0.06 0.47 -0.75 4.35 4.04 2jydA12 LEU 33 HB2 -0.04 0.06 0.11 -0.04 1.64 1.74 2jydA12 LEU 33 HB3 -0.05 0.09 0.16 -0.04 1.64 1.80 2jydA12 LEU 33 HG -0.02 -0.12 0.04 -0.04 1.64 1.50 2jydA12 LEU 33 HD13 -0.02 0.04 0.05 -0.04 0.93 0.96 2jydA12 LEU 33 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 2jydA12 SER 34 H -0.08 0.00 -0.40 -0.55 8.46 7.43 2jydA12 SER 34 HA -0.07 0.20 0.47 -0.75 4.49 4.33 2jydA12 SER 34 HB2 -0.05 0.04 -0.05 -0.04 3.95 3.85 2jydA12 SER 34 HB3 -0.03 0.08 0.08 -0.04 3.93 4.02 2jydA12 GLY 35 H -0.31 0.15 -0.48 -0.55 8.43 7.24 2jydA12 GLY 35 HA2 -0.84 0.14 0.91 -0.51 4.01 3.72 2jydA12 GLY 35 HA3 -1.13 -0.01 0.23 -0.51 4.01 2.59 2jydA12 CYS 36 H -0.46 0.07 0.06 -0.55 8.50 7.61 2jydA12 CYS 36 HA -0.48 0.07 0.34 -0.75 4.58 3.75 2jydA12 CYS 36 HB2 -0.14 0.06 0.18 -0.04 2.97 3.03 2jydA12 CYS 36 HB3 -0.07 -0.05 -0.09 -0.04 2.97 2.72 2jydA12 PRO 37 HA -0.06 0.10 0.42 -0.51 4.44 4.39 2jydA12 PRO 37 HB2 0.01 0.08 -0.08 -0.04 2.28 2.25 2jydA12 PRO 37 HB3 -0.00 -0.01 -0.45 -0.04 2.02 1.51 2jydA12 PRO 37 HG2 0.04 0.02 -0.04 -0.04 2.03 2.00 2jydA12 PRO 37 HG3 0.07 0.09 -0.07 -0.04 2.03 2.08 2jydA12 PRO 37 HD2 0.05 -0.08 0.14 -0.04 3.68 3.74 2jydA12 PRO 37 HD3 -0.22 0.46 0.09 -0.04 3.65 3.94 2jydA12 ARG 38 H -0.02 -0.00 -0.34 -0.55 8.46 7.54 2jydA12 ARG 38 HA -0.01 0.29 0.77 -0.75 4.34 4.64 2jydA12 ARG 38 HB2 0.02 -0.16 -0.08 -0.04 1.90 1.63 2jydA12 ARG 38 HB3 0.01 0.03 -0.09 -0.04 1.80 1.71 2jydA12 ARG 38 HG2 0.01 0.05 -0.03 -0.04 1.67 1.66 2jydA12 ARG 38 HG3 0.01 0.05 -0.19 -0.04 1.67 1.50 2jydA12 ARG 38 HD2 0.02 -0.14 0.01 -0.04 3.22 3.07 2jydA12 ARG 38 HD3 0.02 0.09 -0.01 -0.04 3.22 3.27 2jydA12 ALA 39 H -0.04 0.19 -0.54 -0.55 8.40 7.46 2jydA12 ALA 39 HA -0.02 -0.09 0.28 -0.75 4.34 3.76 2jydA12 ALA 39 HB3 -0.04 0.04 0.01 -0.04 1.41 1.39 2jydA12 LYS 40 H -0.01 0.04 0.13 -0.55 8.42 8.02 2jydA12 LYS 40 HA -0.01 0.08 0.46 -0.75 4.32 4.10 2jydA12 LYS 40 HB2 -0.01 -0.06 -0.25 -0.04 1.87 1.52 2jydA12 LYS 40 HB3 -0.00 0.14 0.07 -0.04 1.79 1.95 2jydA12 LYS 40 HG2 -0.01 0.14 0.11 -0.04 1.46 1.67 2jydA12 LYS 40 HG3 -0.01 -0.11 0.17 -0.04 1.46 1.47 2jydA12 LYS 40 HD2 -0.01 -0.07 0.10 -0.04 1.69 1.66 2jydA12 LYS 40 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.61 2jydA12 LYS 40 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 2jydA12 LYS 40 HE3 -0.01 0.06 0.01 -0.04 2.99 3.01 2jydA12 LYS 41 H -0.01 0.07 0.01 -0.55 8.42 7.93 2jydA12 LYS 41 HA -0.01 0.23 0.65 -0.75 4.32 4.44 2jydA12 LYS 41 HB2 -0.00 -0.01 0.16 -0.04 1.87 1.98 2jydA12 LYS 41 HB3 -0.00 -0.03 0.11 -0.04 1.79 1.83 2jydA12 LYS 41 HG2 -0.00 -0.01 -0.00 -0.04 1.46 1.40 2jydA12 LYS 41 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 2jydA12 LYS 41 HD2 -0.01 -0.00 -0.09 -0.04 1.69 1.55 2jydA12 LYS 41 HD3 -0.01 0.09 -0.34 -0.04 1.68 1.37 2jydA12 LYS 41 HE2 -0.01 0.21 -0.04 -0.04 2.99 3.11 2jydA12 LYS 41 HE3 -0.00 -0.13 0.02 -0.04 2.99 2.83 2jydA12 SER 42 H -0.00 0.04 0.11 -0.55 8.46 8.06 2jydA12 SER 42 HA -0.00 0.26 0.80 -0.75 4.49 4.80 2jydA12 SER 42 HB2 -0.00 0.01 0.04 -0.04 3.95 3.96 2jydA12 SER 42 HB3 -0.00 0.06 0.07 -0.04 3.93 4.02 2jydA12 GLY 43 H -0.00 0.00 0.03 -0.55 8.43 7.91 2jydA12 GLY 43 HA2 -0.00 0.13 0.47 -0.51 4.01 4.10 2jydA12 GLY 43 HA3 -0.00 0.05 0.35 -0.51 4.01 3.89 2jydA12 LEU 44 H -0.00 0.60 -0.34 -0.55 8.37 8.08 2jydA12 LEU 44 HA -0.00 0.00 0.27 -0.75 4.35 3.86 2jydA12 LEU 44 HB2 -0.00 -0.05 0.06 -0.04 1.64 1.61 2jydA12 LEU 44 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.61 2jydA12 LEU 44 HG -0.00 -0.03 -0.31 -0.04 1.64 1.26 2jydA12 LEU 44 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.92 2jydA12 LEU 44 HD23 -0.01 0.05 -0.08 -0.04 0.89 0.81 2jydA12 ARG 45 H -0.00 0.11 -0.18 -0.55 8.46 7.84 2jydA12 ARG 45 HA -0.00 0.18 0.63 -0.75 4.34 4.39 2jydA12 ARG 45 HB2 -0.00 -0.02 -0.23 -0.04 1.90 1.61 2jydA12 ARG 45 HB3 -0.00 -0.00 0.18 -0.04 1.80 1.93 2jydA12 ARG 45 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 2jydA12 ARG 45 HG3 -0.00 0.02 0.03 -0.04 1.67 1.68 2jydA12 ARG 45 HD2 -0.00 0.09 0.07 -0.04 3.22 3.33 2jydA12 ARG 45 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 2jydA12 VAL 46 H -0.00 0.17 -0.23 -0.55 8.24 7.62 2jydA12 VAL 46 HA -0.00 0.28 0.73 -0.75 4.13 4.38 2jydA12 VAL 46 HB -0.00 0.02 0.03 -0.04 2.12 2.12 2jydA12 VAL 46 HG13 -0.00 0.02 0.02 -0.04 0.97 0.96 2jydA12 VAL 46 HG23 -0.00 -0.03 -0.13 -0.04 0.95 0.74