============================================================================= 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 14.885 4.702 -1.269 -99.200 -91.000 HIS 22 0.900 -7.735 2.692 0.366 -99.200 -91.000 TYR 27 0.840 -11.532 4.878 0.155 -99.200 -91.000 HIS 30 0.900 -3.026 1.590 -0.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jydA1 GLY 1 HA2 0.00 -0.05 0.10 -0.51 4.01 3.55 2jydA1 GLY 1 HA3 0.00 -0.06 0.04 -0.51 4.01 3.48 2jydA1 SER 2 H 0.00 0.00 0.07 -0.55 8.46 7.99 2jydA1 SER 2 HA 0.00 0.20 0.68 -0.75 4.49 4.62 2jydA1 SER 2 HB2 0.00 0.02 -0.01 -0.04 3.95 3.93 2jydA1 SER 2 HB3 0.00 0.04 0.08 -0.04 3.93 4.01 2jydA1 MET 3 H 0.00 -0.02 0.01 -0.55 8.47 7.92 2jydA1 MET 3 HA 0.01 0.21 0.94 -0.75 4.52 4.92 2jydA1 MET 3 HB2 0.00 0.01 -0.04 -0.04 2.15 2.08 2jydA1 MET 3 HB3 0.00 -0.12 0.22 -0.04 2.03 2.09 2jydA1 MET 3 HG2 0.01 0.20 -0.06 -0.04 2.63 2.73 2jydA1 MET 3 HG3 0.00 -0.00 0.02 -0.04 2.56 2.54 2jydA1 MET 3 HE3 0.01 0.05 -0.01 -0.04 2.10 2.11 2jydA1 ALA 4 H 0.01 0.16 -0.09 -0.55 8.40 7.93 2jydA1 ALA 4 HA 0.01 0.20 0.75 -0.75 4.34 4.55 2jydA1 ALA 4 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 2jydA1 ALA 5 H 0.01 0.42 -0.04 -0.55 8.40 8.25 2jydA1 ALA 5 HA 0.04 0.21 0.83 -0.75 4.34 4.66 2jydA1 ALA 5 HB3 0.03 -0.00 -0.26 -0.04 1.41 1.13 2jydA1 HIS 6 H 0.12 0.22 0.13 -0.55 8.41 8.33 2jydA1 HIS 6 HA -0.00 0.10 0.45 -0.75 4.63 4.43 2jydA1 HIS 6 HB2 -0.00 0.02 0.14 -0.04 3.26 3.38 2jydA1 HIS 6 HB3 -0.00 0.03 0.10 -0.04 3.20 3.28 2jydA1 HIS 6 HD2 -0.00 0.01 -0.01 -0.04 6.97 6.92 2jydA1 HIS 6 HE1 -0.00 -0.00 0.04 -0.04 7.75 7.74 2jydA1 SER 7 H 0.02 0.08 -0.29 -0.55 8.46 7.73 2jydA1 SER 7 HA -0.13 0.13 0.51 -0.75 4.49 4.24 2jydA1 SER 7 HB2 -0.03 0.02 0.09 -0.04 3.95 3.99 2jydA1 SER 7 HB3 -0.05 0.02 0.10 -0.04 3.93 3.95 2jydA1 ALA 8 H -0.03 0.29 -0.98 -0.55 8.40 7.13 2jydA1 ALA 8 HA -0.01 0.10 0.28 -0.75 4.34 3.97 2jydA1 ALA 8 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 2jydA1 ASP 9 H -0.01 0.14 0.12 -0.55 8.40 8.10 2jydA1 ASP 9 HA -0.01 0.27 0.72 -0.75 4.63 4.85 2jydA1 ASP 9 HB2 -0.00 -0.05 0.11 -0.04 2.71 2.72 2jydA1 ASP 9 HB3 -0.01 -0.02 0.17 -0.04 2.70 2.80 2jydA1 LEU 10 H -0.02 0.32 -0.71 -0.55 8.37 7.41 2jydA1 LEU 10 HA -0.03 0.11 0.76 -0.75 4.35 4.44 2jydA1 LEU 10 HB2 -0.03 0.11 0.11 -0.04 1.64 1.79 2jydA1 LEU 10 HB3 -0.03 -0.06 0.11 -0.04 1.64 1.63 2jydA1 LEU 10 HG -0.03 -0.06 0.01 -0.04 1.64 1.52 2jydA1 LEU 10 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.81 2jydA1 LEU 10 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 2jydA1 LYS 11 H -0.03 0.21 0.01 -0.55 8.42 8.05 2jydA1 LYS 11 HA -0.07 0.20 0.74 -0.75 4.32 4.44 2jydA1 LYS 11 HB2 -0.05 0.09 0.18 -0.04 1.87 2.05 2jydA1 LYS 11 HB3 -0.04 0.01 -0.08 -0.04 1.79 1.63 2jydA1 LYS 11 HG2 -0.02 -0.06 -0.04 -0.04 1.46 1.30 2jydA1 LYS 11 HG3 -0.02 -0.06 -0.09 -0.04 1.46 1.25 2jydA1 LYS 11 HD2 -0.00 -0.15 -0.06 -0.04 1.69 1.44 2jydA1 LYS 11 HD3 -0.00 0.40 -0.18 -0.04 1.68 1.86 2jydA1 LYS 11 HE2 -0.03 0.13 0.06 -0.04 2.99 3.11 2jydA1 LYS 11 HE3 -0.01 -0.00 0.04 -0.04 2.99 2.98 2jydA1 CYS 12 H -0.05 0.19 -0.07 -0.55 8.50 8.02 2jydA1 CYS 12 HA 0.01 0.32 0.33 -0.75 4.58 4.49 2jydA1 CYS 12 HB2 0.09 -0.13 -0.27 -0.04 2.97 2.63 2jydA1 CYS 12 HB3 0.09 -0.10 -0.29 -0.04 2.97 2.63 2jydA1 PRO 13 HA 0.02 0.06 0.12 -0.51 4.44 4.14 2jydA1 PRO 13 HB2 0.01 -0.10 -0.03 -0.04 2.28 2.12 2jydA1 PRO 13 HB3 0.01 0.12 0.01 -0.04 2.02 2.12 2jydA1 PRO 13 HG2 0.01 -0.21 0.16 -0.04 2.03 1.94 2jydA1 PRO 13 HG3 0.01 0.41 0.03 -0.04 2.03 2.44 2jydA1 PRO 13 HD2 0.03 -0.15 -0.10 -0.04 3.68 3.42 2jydA1 PRO 13 HD3 0.02 0.37 0.10 -0.04 3.65 4.10 2jydA1 THR 14 H 0.02 -0.04 -0.28 -0.55 8.28 7.44 2jydA1 THR 14 HA 0.01 0.11 0.42 -0.75 4.39 4.18 2jydA1 THR 14 HB 0.03 -0.06 -0.02 -0.04 4.32 4.23 2jydA1 THR 14 HG23 0.01 -0.02 0.07 -0.04 1.22 1.24 2jydA1 PRO 15 HA 0.01 0.14 0.45 -0.51 4.44 4.53 2jydA1 PRO 15 HB2 0.01 -0.07 0.13 -0.04 2.28 2.30 2jydA1 PRO 15 HB3 0.01 0.00 0.14 -0.04 2.02 2.14 2jydA1 PRO 15 HG2 0.01 -0.02 0.14 -0.04 2.03 2.12 2jydA1 PRO 15 HG3 0.01 0.09 0.17 -0.04 2.03 2.26 2jydA1 PRO 15 HD2 0.01 0.24 0.36 -0.04 3.68 4.25 2jydA1 PRO 15 HD3 0.01 0.16 0.34 -0.04 3.65 4.12 2jydA1 GLY 16 H 0.01 0.38 -0.00 -0.55 8.43 8.27 2jydA1 GLY 16 HA2 0.01 -0.05 0.40 -0.51 4.01 3.86 2jydA1 GLY 16 HA3 0.01 0.20 0.06 -0.51 4.01 3.77 2jydA1 CYS 17 H 0.02 -0.01 -0.51 -0.55 8.50 7.45 2jydA1 CYS 17 HA 0.03 0.13 0.55 -0.75 4.58 4.53 2jydA1 CYS 17 HB2 0.04 -0.05 -0.15 -0.04 2.97 2.76 2jydA1 CYS 17 HB3 0.06 0.09 -0.11 -0.04 2.97 2.96 2jydA1 ASP 18 H 0.02 -0.01 0.14 -0.55 8.40 8.00 2jydA1 ASP 18 HA -0.02 0.34 0.91 -0.75 4.63 5.11 2jydA1 ASP 18 HB2 -0.02 0.06 0.08 -0.04 2.71 2.79 2jydA1 ASP 18 HB3 -0.00 0.05 0.03 -0.04 2.70 2.73 2jydA1 GLY 19 H -0.07 0.01 0.12 -0.55 8.43 7.94 2jydA1 GLY 19 HA2 -0.77 -0.08 0.23 -0.51 4.01 2.88 2jydA1 GLY 19 HA3 -0.28 0.33 0.98 -0.51 4.01 4.54 2jydA1 SER 20 H -0.10 -0.00 0.07 -0.55 8.46 7.88 2jydA1 SER 20 HA -0.06 0.14 0.97 -0.75 4.49 4.78 2jydA1 SER 20 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 2jydA1 SER 20 HB3 0.00 0.11 0.17 -0.04 3.93 4.17 2jydA1 GLY 21 H 0.11 0.53 0.22 -0.55 8.43 8.74 2jydA1 GLY 21 HA2 0.17 0.10 0.23 -0.51 4.01 4.00 2jydA1 GLY 21 HA3 0.13 0.13 0.66 -0.51 4.01 4.41 2jydA1 HIS 22 H 0.19 0.31 0.17 -0.55 8.41 8.53 2jydA1 HIS 22 HA -0.03 0.58 0.58 -0.75 4.63 5.01 2jydA1 HIS 22 HB2 0.22 -0.20 -0.08 -0.04 3.26 3.16 2jydA1 HIS 22 HB3 0.12 -0.22 0.00 -0.04 3.20 3.06 2jydA1 HIS 22 HD2 0.19 -0.06 -0.41 -0.04 6.97 6.64 2jydA1 HIS 22 HE1 -0.31 -0.02 -0.03 -0.04 7.75 7.36 2jydA1 ILE 23 H 0.00 0.34 -0.07 -0.55 8.25 7.96 2jydA1 ILE 23 HA 0.03 0.11 0.44 -0.75 4.18 4.01 2jydA1 ILE 23 HB -0.03 0.05 -0.19 -0.04 1.89 1.68 2jydA1 ILE 23 HG12 -0.01 -0.01 0.16 -0.04 1.49 1.60 2jydA1 ILE 23 HG13 -0.01 0.03 0.01 -0.04 1.21 1.20 2jydA1 ILE 23 HG23 0.03 0.01 -0.17 -0.04 0.93 0.76 2jydA1 ILE 23 HD13 0.01 0.01 0.09 -0.04 0.88 0.96 2jydA1 THR 24 H 0.18 -0.07 -0.32 -0.55 8.28 7.52 2jydA1 THR 24 HA 0.07 0.12 0.30 -0.75 4.39 4.13 2jydA1 THR 24 HB 0.17 -0.26 -0.05 -0.04 4.32 4.15 2jydA1 THR 24 HG23 0.06 0.03 -0.10 -0.04 1.22 1.17 2jydA1 GLY 25 H 0.18 -0.15 -0.13 -0.55 8.43 7.79 2jydA1 GLY 25 HA2 0.08 0.00 0.34 -0.51 4.01 3.92 2jydA1 GLY 25 HA3 0.03 0.24 0.70 -0.51 4.01 4.47 2jydA1 ASN 26 H 0.03 -0.13 0.08 -0.55 8.53 7.96 2jydA1 ASN 26 HA -0.19 0.23 0.69 -0.75 4.76 4.74 2jydA1 ASN 26 HB2 -0.32 -0.10 -0.15 -0.04 2.88 2.26 2jydA1 ASN 26 HB3 -0.71 -0.00 0.07 -0.04 2.79 2.11 2jydA1 ASN 26 HD21 -0.06 -0.10 -0.67 -0.04 7.03 6.16 2jydA1 ASN 26 HD22 -0.06 0.01 -0.13 -0.04 7.74 7.52 2jydA1 TYR 27 H 0.05 -0.03 0.12 -0.55 8.29 7.88 2jydA1 TYR 27 HA -0.03 0.25 0.79 -0.75 4.56 4.82 2jydA1 TYR 27 HB2 -0.08 0.03 -0.09 -0.04 3.06 2.87 2jydA1 TYR 27 HB3 -0.03 -0.03 0.19 -0.04 2.98 3.07 2jydA1 TYR 27 HD2 -0.38 -0.10 -0.04 -0.04 7.15 6.60 2jydA1 TYR 27 HE2 -0.16 -0.00 -0.05 -0.04 6.85 6.60 2jydA1 ALA 28 H 0.21 0.14 0.20 -0.55 8.40 8.40 2jydA1 ALA 28 HA 0.10 0.19 0.83 -0.75 4.34 4.71 2jydA1 ALA 28 HB3 0.07 0.02 0.09 -0.04 1.41 1.54 2jydA1 SER 29 H 0.20 0.11 0.23 -0.55 8.46 8.45 2jydA1 SER 29 HA 0.08 -0.01 0.79 -0.75 4.49 4.60 2jydA1 SER 29 HB2 -0.04 0.14 0.07 -0.04 3.95 4.08 2jydA1 SER 29 HB3 -0.04 0.00 0.20 -0.04 3.93 4.05 2jydA1 HIS 30 H -0.37 0.98 0.44 -0.55 8.41 8.91 2jydA1 HIS 30 HA -0.02 0.11 0.66 -0.75 4.63 4.63 2jydA1 HIS 30 HB2 -0.22 -0.26 0.17 -0.04 3.26 2.91 2jydA1 HIS 30 HB3 -0.67 0.10 -0.08 -0.04 3.20 2.51 2jydA1 HIS 30 HD2 -0.12 -0.07 -0.12 -0.04 6.97 6.62 2jydA1 HIS 30 HE1 -0.10 -0.01 -0.41 -0.04 7.75 7.19 2jydA1 ARG 31 H 0.07 0.03 0.13 -0.55 8.46 8.14 2jydA1 ARG 31 HA -0.06 0.16 0.48 -0.75 4.34 4.17 2jydA1 ARG 31 HB2 -0.00 0.01 -0.02 -0.04 1.90 1.85 2jydA1 ARG 31 HB3 -0.02 0.12 -0.03 -0.04 1.80 1.82 2jydA1 ARG 31 HG2 -0.05 -0.05 -1.02 -0.04 1.67 0.51 2jydA1 ARG 31 HG3 -0.01 -0.03 -0.18 -0.04 1.67 1.41 2jydA1 ARG 31 HD2 -0.02 -0.05 -0.06 -0.04 3.22 3.05 2jydA1 ARG 31 HD3 -0.03 0.11 -0.29 -0.04 3.22 2.97 2jydA1 SER 32 H 0.18 0.09 0.16 -0.55 8.46 8.34 2jydA1 SER 32 HA 0.03 0.37 0.75 -0.75 4.49 4.88 2jydA1 SER 32 HB2 -0.00 -0.13 0.05 -0.04 3.95 3.83 2jydA1 SER 32 HB3 0.00 0.02 0.25 -0.04 3.93 4.15 2jydA1 LEU 33 H -0.00 0.37 0.23 -0.55 8.37 8.42 2jydA1 LEU 33 HA -0.04 0.04 0.47 -0.75 4.35 4.07 2jydA1 LEU 33 HB2 -0.01 0.07 0.18 -0.04 1.64 1.83 2jydA1 LEU 33 HB3 -0.02 0.09 0.08 -0.04 1.64 1.74 2jydA1 LEU 33 HG -0.00 -0.14 0.04 -0.04 1.64 1.49 2jydA1 LEU 33 HD13 -0.00 0.04 0.00 -0.04 0.93 0.93 2jydA1 LEU 33 HD23 -0.02 0.01 0.05 -0.04 0.89 0.89 2jydA1 SER 34 H -0.05 0.01 -0.47 -0.55 8.46 7.41 2jydA1 SER 34 HA -0.05 0.20 0.57 -0.75 4.49 4.46 2jydA1 SER 34 HB2 -0.03 0.06 -0.06 -0.04 3.95 3.87 2jydA1 SER 34 HB3 -0.02 0.07 0.08 -0.04 3.93 4.02 2jydA1 GLY 35 H -0.25 0.17 -0.23 -0.55 8.43 7.57 2jydA1 GLY 35 HA2 -0.23 0.19 0.87 -0.51 4.01 4.33 2jydA1 GLY 35 HA3 -0.87 0.04 0.26 -0.51 4.01 2.92 2jydA1 CYS 36 H -0.41 0.05 -0.18 -0.55 8.50 7.41 2jydA1 CYS 36 HA -0.47 0.12 0.31 -0.75 4.58 3.79 2jydA1 CYS 36 HB2 -0.11 0.14 0.15 -0.04 2.97 3.11 2jydA1 CYS 36 HB3 -0.05 -0.12 -0.12 -0.04 2.97 2.65 2jydA1 PRO 37 HA -0.02 0.10 0.40 -0.51 4.44 4.40 2jydA1 PRO 37 HB2 0.03 0.11 -0.09 -0.04 2.28 2.28 2jydA1 PRO 37 HB3 0.03 -0.00 -0.98 -0.04 2.02 1.03 2jydA1 PRO 37 HG2 0.05 0.05 -0.07 -0.04 2.03 2.03 2jydA1 PRO 37 HG3 0.09 0.04 -0.13 -0.04 2.03 1.99 2jydA1 PRO 37 HD2 0.08 -0.03 0.07 -0.04 3.68 3.76 2jydA1 PRO 37 HD3 -0.14 0.39 0.00 -0.04 3.65 3.86 2jydA1 ARG 38 H -0.01 -0.00 -0.45 -0.55 8.46 7.44 2jydA1 ARG 38 HA 0.00 0.31 0.74 -0.75 4.34 4.64 2jydA1 ARG 38 HB2 0.02 -0.10 -0.10 -0.04 1.90 1.68 2jydA1 ARG 38 HB3 0.01 0.08 0.01 -0.04 1.80 1.86 2jydA1 ARG 38 HG2 0.02 0.08 -0.07 -0.04 1.67 1.65 2jydA1 ARG 38 HG3 0.02 -0.00 -0.41 -0.04 1.67 1.24 2jydA1 ARG 38 HD2 0.03 -0.15 -0.03 -0.04 3.22 3.03 2jydA1 ARG 38 HD3 0.02 0.11 -0.04 -0.04 3.22 3.27 2jydA1 ALA 39 H -0.03 0.35 -0.58 -0.55 8.40 7.59 2jydA1 ALA 39 HA -0.01 -0.09 0.35 -0.75 4.34 3.83 2jydA1 ALA 39 HB3 -0.04 0.02 0.09 -0.04 1.41 1.45 2jydA1 LYS 40 H -0.00 0.12 0.25 -0.55 8.42 8.23 2jydA1 LYS 40 HA -0.00 -0.04 0.26 -0.75 4.32 3.79 2jydA1 LYS 40 HB2 -0.01 0.12 -0.26 -0.04 1.87 1.69 2jydA1 LYS 40 HB3 -0.00 -0.01 0.20 -0.04 1.79 1.94 2jydA1 LYS 40 HG2 -0.00 0.03 0.01 -0.04 1.46 1.45 2jydA1 LYS 40 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.47 2jydA1 LYS 40 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 2jydA1 LYS 40 HD3 -0.01 -0.12 -0.21 -0.04 1.68 1.30 2jydA1 LYS 40 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 2jydA1 LYS 40 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2jydA1 LYS 41 H -0.00 0.52 -0.77 -0.55 8.42 7.61 2jydA1 LYS 41 HA -0.00 0.18 0.55 -0.75 4.32 4.30 2jydA1 LYS 41 HB2 -0.00 -0.18 -0.34 -0.04 1.87 1.31 2jydA1 LYS 41 HB3 0.00 -0.04 0.14 -0.04 1.79 1.85 2jydA1 LYS 41 HG2 0.00 0.01 -0.05 -0.04 1.46 1.38 2jydA1 LYS 41 HG3 -0.00 0.08 -0.09 -0.04 1.46 1.40 2jydA1 LYS 41 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 2jydA1 LYS 41 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.56 2jydA1 LYS 41 HE2 0.01 -0.05 0.01 -0.04 2.99 2.91 2jydA1 LYS 41 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2jydA1 SER 42 H 0.00 0.43 -0.27 -0.55 8.46 8.08 2jydA1 SER 42 HA 0.00 0.04 0.32 -0.75 4.49 4.10 2jydA1 SER 42 HB2 0.00 0.14 0.21 -0.04 3.95 4.26 2jydA1 SER 42 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2jydA1 GLY 43 H 0.00 0.78 0.08 -0.55 8.43 8.74 2jydA1 GLY 43 HA2 0.00 0.10 0.45 -0.51 4.01 4.05 2jydA1 GLY 43 HA3 0.01 0.07 0.30 -0.51 4.01 3.87 2jydA1 LEU 44 H 0.00 0.57 -0.16 -0.55 8.37 8.23 2jydA1 LEU 44 HA 0.00 0.06 0.51 -0.75 4.35 4.17 2jydA1 LEU 44 HB2 0.00 0.02 -0.03 -0.04 1.64 1.59 2jydA1 LEU 44 HB3 0.00 -0.13 0.03 -0.04 1.64 1.51 2jydA1 LEU 44 HG 0.00 0.21 0.08 -0.04 1.64 1.88 2jydA1 LEU 44 HD13 0.00 0.01 -0.01 -0.04 0.93 0.90 2jydA1 LEU 44 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 2jydA1 ARG 45 H 0.00 0.19 -0.09 -0.55 8.46 8.01 2jydA1 ARG 45 HA 0.01 0.07 0.66 -0.75 4.34 4.32 2jydA1 ARG 45 HB2 0.00 -0.03 -0.20 -0.04 1.90 1.64 2jydA1 ARG 45 HB3 0.00 0.04 0.09 -0.04 1.80 1.88 2jydA1 ARG 45 HG2 0.00 0.04 -0.11 -0.04 1.67 1.57 2jydA1 ARG 45 HG3 0.01 0.01 0.07 -0.04 1.67 1.71 2jydA1 ARG 45 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 2jydA1 ARG 45 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 2jydA1 VAL 46 H 0.01 0.20 -0.18 -0.55 8.24 7.71 2jydA1 VAL 46 HA 0.00 0.24 0.69 -0.75 4.13 4.31 2jydA1 VAL 46 HB 0.00 0.09 0.01 -0.04 2.12 2.18 2jydA1 VAL 46 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 2jydA1 VAL 46 HG23 0.00 0.03 -0.33 -0.04 0.95 0.61