============================================================================= 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 8.795 6.579 4.201 -99.200 -91.000 HIS 22 0.900 -7.617 2.778 0.355 -99.200 -91.000 TYR 27 0.840 -11.308 5.287 0.136 -99.200 -91.000 HIS 30 0.900 -2.954 1.752 -1.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jydA16 GLY 1 HA2 0.00 -0.06 0.12 -0.51 4.01 3.56 2jydA16 GLY 1 HA3 0.00 -0.05 0.15 -0.51 4.01 3.60 2jydA16 SER 2 H 0.00 0.05 0.06 -0.55 8.46 8.02 2jydA16 SER 2 HA -0.00 -0.02 0.37 -0.75 4.49 4.08 2jydA16 SER 2 HB2 -0.00 0.14 0.21 -0.04 3.95 4.25 2jydA16 SER 2 HB3 -0.00 -0.00 0.08 -0.04 3.93 3.97 2jydA16 MET 3 H 0.00 0.09 0.06 -0.55 8.47 8.08 2jydA16 MET 3 HA 0.00 0.23 0.94 -0.75 4.52 4.94 2jydA16 MET 3 HB2 0.00 0.12 -0.14 -0.04 2.15 2.09 2jydA16 MET 3 HB3 0.00 -0.06 0.02 -0.04 2.03 1.96 2jydA16 MET 3 HG2 0.01 0.00 -0.24 -0.04 2.63 2.36 2jydA16 MET 3 HG3 0.01 0.02 -0.09 -0.04 2.56 2.45 2jydA16 MET 3 HE3 0.01 0.01 -0.05 -0.04 2.10 2.03 2jydA16 ALA 4 H 0.00 0.23 0.06 -0.55 8.40 8.14 2jydA16 ALA 4 HA 0.00 0.18 1.02 -0.75 4.34 4.79 2jydA16 ALA 4 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2jydA16 ALA 5 H 0.02 0.20 0.10 -0.55 8.40 8.16 2jydA16 ALA 5 HA 0.04 0.21 0.89 -0.75 4.34 4.73 2jydA16 ALA 5 HB3 0.03 -0.01 0.02 -0.04 1.41 1.41 2jydA16 HIS 6 H 0.10 0.16 0.05 -0.55 8.41 8.18 2jydA16 HIS 6 HA -0.00 0.27 0.91 -0.75 4.63 5.05 2jydA16 HIS 6 HB2 -0.00 0.01 -0.06 -0.04 3.26 3.17 2jydA16 HIS 6 HB3 -0.00 -0.02 0.17 -0.04 3.20 3.31 2jydA16 HIS 6 HD2 -0.00 0.23 0.07 -0.04 6.97 7.22 2jydA16 HIS 6 HE1 -0.00 -0.05 0.01 -0.04 7.75 7.67 2jydA16 SER 7 H 0.06 0.11 -0.13 -0.55 8.46 7.95 2jydA16 SER 7 HA -0.05 0.17 0.70 -0.75 4.49 4.56 2jydA16 SER 7 HB2 0.00 0.03 -0.01 -0.04 3.95 3.93 2jydA16 SER 7 HB3 -0.01 0.03 0.08 -0.04 3.93 3.99 2jydA16 ALA 8 H 0.04 0.01 0.02 -0.55 8.40 7.93 2jydA16 ALA 8 HA -0.01 0.17 0.73 -0.75 4.34 4.48 2jydA16 ALA 8 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 2jydA16 ASP 9 H 0.01 0.10 0.09 -0.55 8.40 8.05 2jydA16 ASP 9 HA 0.10 0.24 0.45 -0.75 4.63 4.66 2jydA16 ASP 9 HB2 -0.08 0.06 -0.43 -0.04 2.71 2.22 2jydA16 ASP 9 HB3 -0.01 -0.03 0.07 -0.04 2.70 2.69 2jydA16 LEU 10 H 0.02 0.05 0.09 -0.55 8.37 7.99 2jydA16 LEU 10 HA 0.00 0.15 0.68 -0.75 4.35 4.43 2jydA16 LEU 10 HB2 -0.00 0.03 0.10 -0.04 1.64 1.73 2jydA16 LEU 10 HB3 0.00 -0.04 0.11 -0.04 1.64 1.67 2jydA16 LEU 10 HG 0.00 -0.02 0.02 -0.04 1.64 1.60 2jydA16 LEU 10 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 2jydA16 LEU 10 HD23 0.01 -0.03 0.04 -0.04 0.89 0.87 2jydA16 LYS 11 H 0.01 -0.03 -0.10 -0.55 8.42 7.76 2jydA16 LYS 11 HA -0.02 0.22 0.73 -0.75 4.32 4.50 2jydA16 LYS 11 HB2 -0.06 -0.10 0.10 -0.04 1.87 1.77 2jydA16 LYS 11 HB3 -0.03 0.03 -0.15 -0.04 1.79 1.60 2jydA16 LYS 11 HG2 -0.00 -0.11 -0.10 -0.04 1.46 1.21 2jydA16 LYS 11 HG3 -0.00 0.30 -0.20 -0.04 1.46 1.52 2jydA16 LYS 11 HD2 -0.04 -0.03 -0.41 -0.04 1.69 1.18 2jydA16 LYS 11 HD3 -0.02 -0.00 -0.10 -0.04 1.68 1.52 2jydA16 LYS 11 HE2 -0.00 0.17 -0.42 -0.04 2.99 2.70 2jydA16 LYS 11 HE3 0.00 -0.01 -0.13 -0.04 2.99 2.81 2jydA16 CYS 12 H -0.04 0.04 -0.03 -0.55 8.50 7.92 2jydA16 CYS 12 HA 0.02 0.46 0.33 -0.75 4.58 4.63 2jydA16 CYS 12 HB2 0.08 -0.12 -0.24 -0.04 2.97 2.65 2jydA16 CYS 12 HB3 0.10 -0.10 -0.40 -0.04 2.97 2.53 2jydA16 PRO 13 HA -0.07 0.17 0.37 -0.51 4.44 4.40 2jydA16 PRO 13 HB2 -0.09 0.02 -0.02 -0.04 2.28 2.15 2jydA16 PRO 13 HB3 -0.21 0.10 0.07 -0.04 2.02 1.94 2jydA16 PRO 13 HG2 -0.11 -0.12 0.13 -0.04 2.03 1.90 2jydA16 PRO 13 HG3 -0.20 0.16 0.12 -0.04 2.03 2.06 2jydA16 PRO 13 HD2 -0.02 -0.06 -0.02 -0.04 3.68 3.54 2jydA16 PRO 13 HD3 -0.02 0.27 0.23 -0.04 3.65 4.09 2jydA16 THR 14 H -0.01 -0.06 -0.22 -0.55 8.28 7.44 2jydA16 THR 14 HA -0.02 0.19 0.45 -0.75 4.39 4.26 2jydA16 THR 14 HB 0.02 -0.11 -0.03 -0.04 4.32 4.15 2jydA16 THR 14 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 2jydA16 PRO 15 HA 0.00 0.14 0.43 -0.51 4.44 4.50 2jydA16 PRO 15 HB2 0.00 -0.00 0.03 -0.04 2.28 2.27 2jydA16 PRO 15 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 2jydA16 PRO 15 HG2 -0.00 0.03 0.16 -0.04 2.03 2.18 2jydA16 PRO 15 HG3 0.00 0.14 0.19 -0.04 2.03 2.31 2jydA16 PRO 15 HD2 -0.01 0.02 0.26 -0.04 3.68 3.91 2jydA16 PRO 15 HD3 -0.01 0.26 0.36 -0.04 3.65 4.22 2jydA16 GLY 16 H 0.00 0.11 -0.10 -0.55 8.43 7.89 2jydA16 GLY 16 HA2 0.00 0.16 0.58 -0.51 4.01 4.23 2jydA16 GLY 16 HA3 0.00 0.01 0.29 -0.51 4.01 3.80 2jydA16 CYS 17 H 0.01 0.17 -0.85 -0.55 8.50 7.28 2jydA16 CYS 17 HA 0.02 0.15 0.71 -0.75 4.58 4.72 2jydA16 CYS 17 HB2 0.03 -0.02 -0.16 -0.04 2.97 2.79 2jydA16 CYS 17 HB3 0.04 0.24 -0.13 -0.04 2.97 3.09 2jydA16 ASP 18 H 0.03 -0.04 0.16 -0.55 8.40 8.01 2jydA16 ASP 18 HA -0.01 0.32 0.88 -0.75 4.63 5.07 2jydA16 ASP 18 HB2 -0.01 0.06 0.10 -0.04 2.71 2.82 2jydA16 ASP 18 HB3 0.01 0.04 -0.05 -0.04 2.70 2.66 2jydA16 GLY 19 H -0.02 -0.08 0.10 -0.55 8.43 7.88 2jydA16 GLY 19 HA2 -0.55 -0.07 0.24 -0.51 4.01 3.11 2jydA16 GLY 19 HA3 -0.23 0.25 0.75 -0.51 4.01 4.27 2jydA16 SER 20 H -0.06 -0.02 -0.14 -0.55 8.46 7.69 2jydA16 SER 20 HA -0.04 0.11 1.07 -0.75 4.49 4.87 2jydA16 SER 20 HB2 0.02 -0.02 0.02 -0.04 3.95 3.93 2jydA16 SER 20 HB3 0.02 0.12 0.19 -0.04 3.93 4.22 2jydA16 GLY 21 H 0.14 0.63 0.16 -0.55 8.43 8.81 2jydA16 GLY 21 HA2 0.18 0.23 0.28 -0.51 4.01 4.18 2jydA16 GLY 21 HA3 0.14 0.05 0.46 -0.51 4.01 4.15 2jydA16 HIS 22 H 0.18 0.28 0.22 -0.55 8.41 8.54 2jydA16 HIS 22 HA -0.07 0.65 0.64 -0.75 4.63 5.10 2jydA16 HIS 22 HB2 0.19 -0.12 -0.11 -0.04 3.26 3.18 2jydA16 HIS 22 HB3 0.08 -0.29 -0.02 -0.04 3.20 2.94 2jydA16 HIS 22 HD2 -0.09 -0.03 0.05 -0.04 6.97 6.85 2jydA16 HIS 22 HE1 -0.13 0.04 -0.02 -0.04 7.75 7.59 2jydA16 ILE 23 H -0.06 0.23 -0.05 -0.55 8.25 7.82 2jydA16 ILE 23 HA 0.02 0.16 0.43 -0.75 4.18 4.03 2jydA16 ILE 23 HB -0.05 -0.05 -0.07 -0.04 1.89 1.67 2jydA16 ILE 23 HG12 -0.05 -0.01 -0.03 -0.04 1.49 1.37 2jydA16 ILE 23 HG13 -0.04 0.00 -0.01 -0.04 1.21 1.12 2jydA16 ILE 23 HG23 0.01 0.01 -0.14 -0.04 0.93 0.76 2jydA16 ILE 23 HD13 -0.00 0.03 0.08 -0.04 0.88 0.95 2jydA16 THR 24 H 0.16 0.00 -0.17 -0.55 8.28 7.72 2jydA16 THR 24 HA 0.06 0.20 0.45 -0.75 4.39 4.34 2jydA16 THR 24 HB 0.13 0.02 0.06 -0.04 4.32 4.49 2jydA16 THR 24 HG23 0.24 -0.01 -0.10 -0.04 1.22 1.30 2jydA16 GLY 25 H 0.14 0.15 -0.73 -0.55 8.43 7.45 2jydA16 GLY 25 HA2 0.09 0.04 0.33 -0.51 4.01 3.97 2jydA16 GLY 25 HA3 0.05 0.13 0.33 -0.51 4.01 4.01 2jydA16 ASN 26 H 0.10 -0.07 -0.54 -0.55 8.53 7.47 2jydA16 ASN 26 HA -0.12 0.26 0.80 -0.75 4.76 4.95 2jydA16 ASN 26 HB2 -0.09 -0.09 -0.10 -0.04 2.88 2.56 2jydA16 ASN 26 HB3 -0.46 -0.02 0.05 -0.04 2.79 2.32 2jydA16 ASN 26 HD21 -0.02 -0.07 -0.03 -0.04 7.03 6.86 2jydA16 ASN 26 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.66 2jydA16 TYR 27 H 0.10 0.04 -0.16 -0.55 8.29 7.72 2jydA16 TYR 27 HA -0.08 0.22 0.85 -0.75 4.56 4.80 2jydA16 TYR 27 HB2 -0.54 -0.04 -0.17 -0.04 3.06 2.28 2jydA16 TYR 27 HB3 -0.15 0.06 0.04 -0.04 2.98 2.88 2jydA16 TYR 27 HD2 -0.32 -0.11 -0.09 -0.04 7.15 6.60 2jydA16 TYR 27 HE2 -0.11 -0.00 -0.05 -0.04 6.85 6.65 2jydA16 ALA 28 H 0.12 0.17 0.14 -0.55 8.40 8.28 2jydA16 ALA 28 HA 0.08 0.13 0.53 -0.75 4.34 4.32 2jydA16 ALA 28 HB3 0.05 0.03 0.09 -0.04 1.41 1.53 2jydA16 SER 29 H 0.18 0.15 0.09 -0.55 8.46 8.33 2jydA16 SER 29 HA 0.14 -0.05 0.72 -0.75 4.49 4.54 2jydA16 SER 29 HB2 0.00 0.15 0.07 -0.04 3.95 4.13 2jydA16 SER 29 HB3 -0.00 0.03 0.21 -0.04 3.93 4.13 2jydA16 HIS 30 H -0.25 0.78 0.35 -0.55 8.41 8.75 2jydA16 HIS 30 HA 0.07 0.12 0.68 -0.75 4.63 4.74 2jydA16 HIS 30 HB2 -0.12 -0.34 0.20 -0.04 3.26 2.96 2jydA16 HIS 30 HB3 -0.15 0.10 -0.11 -0.04 3.20 3.00 2jydA16 HIS 30 HD2 -0.11 0.00 -0.13 -0.04 6.97 6.70 2jydA16 HIS 30 HE1 -0.06 0.07 -0.28 -0.04 7.75 7.44 2jydA16 ARG 31 H 0.13 -0.13 0.22 -0.55 8.46 8.13 2jydA16 ARG 31 HA -0.05 0.19 0.68 -0.75 4.34 4.41 2jydA16 ARG 31 HB2 0.02 -0.07 -0.12 -0.04 1.90 1.69 2jydA16 ARG 31 HB3 0.02 0.04 -0.08 -0.04 1.80 1.74 2jydA16 ARG 31 HG2 -0.02 0.15 -0.10 -0.04 1.67 1.67 2jydA16 ARG 31 HG3 0.00 -0.02 -0.06 -0.04 1.67 1.55 2jydA16 ARG 31 HD2 -0.01 -0.13 -0.03 -0.04 3.22 3.00 2jydA16 ARG 31 HD3 -0.02 0.10 0.08 -0.04 3.22 3.33 2jydA16 SER 32 H 0.11 -0.16 0.24 -0.55 8.46 8.10 2jydA16 SER 32 HA 0.01 0.35 0.93 -0.75 4.49 5.03 2jydA16 SER 32 HB2 -0.02 -0.10 0.02 -0.04 3.95 3.80 2jydA16 SER 32 HB3 -0.01 0.15 0.12 -0.04 3.93 4.15 2jydA16 LEU 33 H -0.05 0.31 0.16 -0.55 8.37 8.24 2jydA16 LEU 33 HA -0.09 0.04 0.45 -0.75 4.35 4.00 2jydA16 LEU 33 HB2 -0.07 0.05 0.17 -0.04 1.64 1.75 2jydA16 LEU 33 HB3 -0.06 0.04 0.15 -0.04 1.64 1.73 2jydA16 LEU 33 HG -0.05 -0.16 0.03 -0.04 1.64 1.43 2jydA16 LEU 33 HD13 -0.06 0.05 0.05 -0.04 0.93 0.92 2jydA16 LEU 33 HD23 -0.06 0.04 -0.05 -0.04 0.89 0.78 2jydA16 SER 34 H -0.10 0.07 -1.13 -0.55 8.46 6.76 2jydA16 SER 34 HA -0.08 0.20 0.60 -0.75 4.49 4.46 2jydA16 SER 34 HB2 -0.07 0.03 -0.09 -0.04 3.95 3.78 2jydA16 SER 34 HB3 -0.04 0.07 0.06 -0.04 3.93 3.98 2jydA16 GLY 35 H -0.39 0.20 -0.06 -0.55 8.43 7.63 2jydA16 GLY 35 HA2 -0.31 0.15 0.58 -0.51 4.01 3.92 2jydA16 GLY 35 HA3 -1.14 0.05 0.32 -0.51 4.01 2.73 2jydA16 CYS 36 H -0.37 0.12 -0.09 -0.55 8.50 7.61 2jydA16 CYS 36 HA -0.53 0.17 0.38 -0.75 4.58 3.85 2jydA16 CYS 36 HB2 -0.14 0.05 0.07 -0.04 2.97 2.91 2jydA16 CYS 36 HB3 -0.06 -0.03 -0.20 -0.04 2.97 2.63 2jydA16 PRO 37 HA -0.03 0.08 0.31 -0.51 4.44 4.29 2jydA16 PRO 37 HB2 0.03 0.08 -0.03 -0.04 2.28 2.32 2jydA16 PRO 37 HB3 0.03 0.03 -0.35 -0.04 2.02 1.69 2jydA16 PRO 37 HG2 0.07 0.01 -0.02 -0.04 2.03 2.04 2jydA16 PRO 37 HG3 0.11 0.13 -0.03 -0.04 2.03 2.20 2jydA16 PRO 37 HD2 0.12 -0.07 0.12 -0.04 3.68 3.81 2jydA16 PRO 37 HD3 -0.14 0.43 0.05 -0.04 3.65 3.95 2jydA16 ARG 38 H -0.01 -0.02 -0.54 -0.55 8.46 7.33 2jydA16 ARG 38 HA 0.00 0.29 0.73 -0.75 4.34 4.61 2jydA16 ARG 38 HB2 0.02 -0.15 -0.14 -0.04 1.90 1.59 2jydA16 ARG 38 HB3 0.01 0.19 -0.01 -0.04 1.80 1.94 2jydA16 ARG 38 HG2 0.03 -0.00 -0.33 -0.04 1.67 1.32 2jydA16 ARG 38 HG3 0.04 -0.24 0.03 -0.04 1.67 1.46 2jydA16 ARG 38 HD2 0.02 -0.06 0.05 -0.04 3.22 3.19 2jydA16 ARG 38 HD3 0.01 0.15 0.04 -0.04 3.22 3.39 2jydA16 ALA 39 H -0.03 0.23 -0.58 -0.55 8.40 7.47 2jydA16 ALA 39 HA -0.03 -0.04 0.34 -0.75 4.34 3.86 2jydA16 ALA 39 HB3 -0.04 0.05 0.06 -0.04 1.41 1.45 2jydA16 LYS 40 H -0.02 0.13 0.13 -0.55 8.42 8.11 2jydA16 LYS 40 HA -0.01 0.13 0.35 -0.75 4.32 4.03 2jydA16 LYS 40 HB2 -0.01 0.03 0.12 -0.04 1.87 1.97 2jydA16 LYS 40 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.80 2jydA16 LYS 40 HG2 -0.02 -0.13 0.14 -0.04 1.46 1.41 2jydA16 LYS 40 HG3 -0.01 0.17 -0.21 -0.04 1.46 1.36 2jydA16 LYS 40 HD2 -0.01 -0.06 0.06 -0.04 1.69 1.63 2jydA16 LYS 40 HD3 -0.02 -0.09 0.10 -0.04 1.68 1.63 2jydA16 LYS 40 HE2 -0.01 0.07 -0.01 -0.04 2.99 3.00 2jydA16 LYS 40 HE3 -0.01 -0.09 0.02 -0.04 2.99 2.87 2jydA16 LYS 41 H -0.01 0.67 -0.52 -0.55 8.42 8.00 2jydA16 LYS 41 HA -0.01 0.01 0.21 -0.75 4.32 3.77 2jydA16 LYS 41 HB2 -0.01 0.15 -0.25 -0.04 1.87 1.73 2jydA16 LYS 41 HB3 -0.01 -0.10 0.16 -0.04 1.79 1.80 2jydA16 LYS 41 HG2 -0.01 0.09 -0.00 -0.04 1.46 1.50 2jydA16 LYS 41 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.39 2jydA16 LYS 41 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 2jydA16 LYS 41 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 2jydA16 LYS 41 HE2 -0.00 0.06 0.00 -0.04 2.99 3.01 2jydA16 LYS 41 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2jydA16 SER 42 H -0.01 0.12 0.16 -0.55 8.46 8.18 2jydA16 SER 42 HA -0.01 -0.06 0.47 -0.75 4.49 4.14 2jydA16 SER 42 HB2 -0.01 0.07 0.13 -0.04 3.95 4.10 2jydA16 SER 42 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.94 2jydA16 GLY 43 H -0.01 0.07 0.16 -0.55 8.43 8.10 2jydA16 GLY 43 HA2 -0.01 -0.10 0.13 -0.51 4.01 3.51 2jydA16 GLY 43 HA3 -0.01 0.15 0.35 -0.51 4.01 3.99 2jydA16 LEU 44 H -0.02 0.13 -0.15 -0.55 8.37 7.79 2jydA16 LEU 44 HA -0.02 0.05 0.22 -0.75 4.35 3.84 2jydA16 LEU 44 HB2 -0.04 -0.02 0.01 -0.04 1.64 1.55 2jydA16 LEU 44 HB3 -0.03 -0.11 -0.11 -0.04 1.64 1.36 2jydA16 LEU 44 HG -0.02 -0.06 0.09 -0.04 1.64 1.62 2jydA16 LEU 44 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 2jydA16 LEU 44 HD23 -0.02 0.06 -0.02 -0.04 0.89 0.87 2jydA16 ARG 45 H -0.02 -0.02 -0.31 -0.55 8.46 7.55 2jydA16 ARG 45 HA -0.04 0.24 0.87 -0.75 4.34 4.66 2jydA16 ARG 45 HB2 -0.03 -0.17 0.17 -0.04 1.90 1.83 2jydA16 ARG 45 HB3 -0.04 0.02 0.05 -0.04 1.80 1.79 2jydA16 ARG 45 HG2 -0.05 0.00 -0.12 -0.04 1.67 1.46 2jydA16 ARG 45 HG3 -0.04 -0.11 -0.14 -0.04 1.67 1.34 2jydA16 ARG 45 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.09 2jydA16 ARG 45 HD3 -0.05 0.35 0.05 -0.04 3.22 3.53 2jydA16 VAL 46 H -0.02 0.23 0.01 -0.55 8.24 7.91 2jydA16 VAL 46 HA -0.01 0.28 0.55 -0.75 4.13 4.20 2jydA16 VAL 46 HB -0.01 0.01 0.04 -0.04 2.12 2.12 2jydA16 VAL 46 HG13 -0.01 0.05 0.02 -0.04 0.97 0.98 2jydA16 VAL 46 HG23 -0.02 -0.03 -0.18 -0.04 0.95 0.68