============================================================================= 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 13.214 6.931 -9.558 -99.200 -91.000 HIS 22 0.900 -7.755 2.785 0.472 -99.200 -91.000 TYR 27 0.840 -11.429 5.200 0.030 -99.200 -91.000 HIS 30 0.900 -2.962 1.890 -1.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jydA9 GLY 1 HA2 0.00 -0.02 0.14 -0.51 4.01 3.62 2jydA9 GLY 1 HA3 0.00 -0.03 0.10 -0.51 4.01 3.57 2jydA9 SER 2 H 0.00 0.11 0.02 -0.55 8.46 8.04 2jydA9 SER 2 HA 0.01 0.14 0.66 -0.75 4.49 4.55 2jydA9 SER 2 HB2 0.01 -0.02 0.19 -0.04 3.95 4.08 2jydA9 SER 2 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 2jydA9 MET 3 H 0.00 0.37 0.13 -0.55 8.47 8.42 2jydA9 MET 3 HA -0.02 0.06 0.50 -0.75 4.52 4.31 2jydA9 MET 3 HB2 -0.02 0.08 0.00 -0.04 2.15 2.17 2jydA9 MET 3 HB3 -0.04 -0.01 0.07 -0.04 2.03 2.01 2jydA9 MET 3 HG2 -0.05 0.01 -0.13 -0.04 2.63 2.42 2jydA9 MET 3 HG3 -0.05 0.00 -0.40 -0.04 2.56 2.07 2jydA9 MET 3 HE3 -0.03 0.01 -0.05 -0.04 2.10 1.99 2jydA9 ALA 4 H -0.03 0.18 0.08 -0.55 8.40 8.09 2jydA9 ALA 4 HA -0.03 0.08 0.51 -0.75 4.34 4.15 2jydA9 ALA 4 HB3 -0.02 -0.01 0.15 -0.04 1.41 1.50 2jydA9 ALA 5 H -0.13 0.50 0.16 -0.55 8.40 8.38 2jydA9 ALA 5 HA -0.16 0.22 0.83 -0.75 4.34 4.48 2jydA9 ALA 5 HB3 -0.34 0.02 -0.05 -0.04 1.41 1.00 2jydA9 HIS 6 H -0.09 0.08 0.00 -0.55 8.41 7.86 2jydA9 HIS 6 HA -0.00 0.20 0.91 -0.75 4.63 4.98 2jydA9 HIS 6 HB2 -0.00 -0.02 0.16 -0.04 3.26 3.36 2jydA9 HIS 6 HB3 -0.00 0.04 0.06 -0.04 3.20 3.25 2jydA9 HIS 6 HD2 -0.00 0.01 -0.00 -0.04 6.97 6.93 2jydA9 HIS 6 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 2jydA9 SER 7 H 0.05 0.23 -0.03 -0.55 8.46 8.16 2jydA9 SER 7 HA 0.02 0.05 0.36 -0.75 4.49 4.17 2jydA9 SER 7 HB2 0.03 -0.03 0.29 -0.04 3.95 4.21 2jydA9 SER 7 HB3 0.02 0.16 0.08 -0.04 3.93 4.15 2jydA9 ALA 8 H 0.02 0.26 0.30 -0.55 8.40 8.43 2jydA9 ALA 8 HA 0.01 0.05 0.37 -0.75 4.34 4.01 2jydA9 ALA 8 HB3 -0.00 0.03 -0.07 -0.04 1.41 1.33 2jydA9 ASP 9 H -0.01 0.11 0.20 -0.55 8.40 8.15 2jydA9 ASP 9 HA -0.01 0.27 0.81 -0.75 4.63 4.95 2jydA9 ASP 9 HB2 -0.00 -0.07 -0.03 -0.04 2.71 2.57 2jydA9 ASP 9 HB3 -0.01 0.02 0.10 -0.04 2.70 2.77 2jydA9 LEU 10 H -0.01 0.62 0.06 -0.55 8.37 8.49 2jydA9 LEU 10 HA -0.03 0.15 0.80 -0.75 4.35 4.52 2jydA9 LEU 10 HB2 -0.02 -0.01 0.04 -0.04 1.64 1.62 2jydA9 LEU 10 HB3 -0.02 -0.00 0.02 -0.04 1.64 1.59 2jydA9 LEU 10 HG -0.03 -0.12 -0.16 -0.04 1.64 1.29 2jydA9 LEU 10 HD13 -0.05 0.07 -0.25 -0.04 0.93 0.65 2jydA9 LEU 10 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 2jydA9 LYS 11 H -0.01 0.39 -0.02 -0.55 8.42 8.23 2jydA9 LYS 11 HA -0.03 0.19 0.86 -0.75 4.32 4.58 2jydA9 LYS 11 HB2 0.00 -0.19 0.11 -0.04 1.87 1.76 2jydA9 LYS 11 HB3 0.00 0.11 -0.08 -0.04 1.79 1.78 2jydA9 LYS 11 HG2 -0.01 0.01 -0.08 -0.04 1.46 1.34 2jydA9 LYS 11 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.36 2jydA9 LYS 11 HD2 -0.02 -0.12 -0.13 -0.04 1.69 1.38 2jydA9 LYS 11 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.62 2jydA9 LYS 11 HE2 0.01 0.25 -0.08 -0.04 2.99 3.13 2jydA9 LYS 11 HE3 0.01 -0.09 -0.14 -0.04 2.99 2.72 2jydA9 CYS 12 H -0.03 0.10 -0.12 -0.55 8.50 7.90 2jydA9 CYS 12 HA 0.02 0.30 0.18 -0.75 4.58 4.32 2jydA9 CYS 12 HB2 0.09 -0.15 -0.22 -0.04 2.97 2.65 2jydA9 CYS 12 HB3 0.10 -0.13 -0.38 -0.04 2.97 2.53 2jydA9 PRO 13 HA 0.01 0.13 0.33 -0.51 4.44 4.39 2jydA9 PRO 13 HB2 0.00 0.03 -0.09 -0.04 2.28 2.18 2jydA9 PRO 13 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 2jydA9 PRO 13 HG2 0.00 -0.06 0.01 -0.04 2.03 1.94 2jydA9 PRO 13 HG3 -0.00 -0.02 0.13 -0.04 2.03 2.09 2jydA9 PRO 13 HD2 0.04 -0.06 -0.02 -0.04 3.68 3.59 2jydA9 PRO 13 HD3 0.01 0.30 0.17 -0.04 3.65 4.09 2jydA9 THR 14 H 0.02 -0.03 -0.41 -0.55 8.28 7.31 2jydA9 THR 14 HA 0.01 0.14 0.52 -0.75 4.39 4.30 2jydA9 THR 14 HB 0.03 -0.07 -0.06 -0.04 4.32 4.18 2jydA9 THR 14 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 2jydA9 PRO 15 HA 0.01 0.15 0.33 -0.51 4.44 4.41 2jydA9 PRO 15 HB2 0.00 0.02 -0.12 -0.04 2.28 2.15 2jydA9 PRO 15 HB3 0.00 0.03 0.04 -0.04 2.02 2.06 2jydA9 PRO 15 HG2 0.00 -0.09 0.04 -0.04 2.03 1.94 2jydA9 PRO 15 HG3 0.00 0.12 0.08 -0.04 2.03 2.19 2jydA9 PRO 15 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 2jydA9 PRO 15 HD3 0.00 0.39 0.44 -0.04 3.65 4.45 2jydA9 GLY 16 H 0.01 0.10 -0.22 -0.55 8.43 7.77 2jydA9 GLY 16 HA2 0.01 0.13 0.53 -0.51 4.01 4.16 2jydA9 GLY 16 HA3 0.01 0.05 0.28 -0.51 4.01 3.84 2jydA9 CYS 17 H 0.02 0.21 -0.84 -0.55 8.50 7.34 2jydA9 CYS 17 HA 0.03 0.17 0.77 -0.75 4.58 4.81 2jydA9 CYS 17 HB2 0.04 -0.03 -0.19 -0.04 2.97 2.75 2jydA9 CYS 17 HB3 0.06 0.23 -0.11 -0.04 2.97 3.11 2jydA9 ASP 18 H 0.04 -0.05 0.17 -0.55 8.40 8.02 2jydA9 ASP 18 HA -0.00 0.31 0.92 -0.75 4.63 5.10 2jydA9 ASP 18 HB2 -0.00 0.05 0.10 -0.04 2.71 2.82 2jydA9 ASP 18 HB3 0.01 0.03 -0.06 -0.04 2.70 2.64 2jydA9 GLY 19 H -0.01 -0.10 0.13 -0.55 8.43 7.90 2jydA9 GLY 19 HA2 -0.57 -0.11 0.23 -0.51 4.01 3.05 2jydA9 GLY 19 HA3 -0.22 0.40 0.88 -0.51 4.01 4.57 2jydA9 SER 20 H -0.06 -0.01 -0.05 -0.55 8.46 7.79 2jydA9 SER 20 HA -0.03 0.12 1.14 -0.75 4.49 4.96 2jydA9 SER 20 HB2 0.03 -0.04 0.04 -0.04 3.95 3.94 2jydA9 SER 20 HB3 0.02 0.15 0.19 -0.04 3.93 4.24 2jydA9 GLY 21 H 0.16 0.42 -0.13 -0.55 8.43 8.33 2jydA9 GLY 21 HA2 0.18 0.21 0.29 -0.51 4.01 4.19 2jydA9 GLY 21 HA3 0.15 0.10 0.61 -0.51 4.01 4.36 2jydA9 HIS 22 H 0.19 0.26 0.24 -0.55 8.41 8.55 2jydA9 HIS 22 HA -0.07 0.73 0.66 -0.75 4.63 5.20 2jydA9 HIS 22 HB2 0.18 -0.21 -0.04 -0.04 3.26 3.15 2jydA9 HIS 22 HB3 0.06 -0.24 0.00 -0.04 3.20 2.97 2jydA9 HIS 22 HD2 -0.15 -0.01 0.08 -0.04 6.97 6.84 2jydA9 HIS 22 HE1 -0.14 0.05 0.03 -0.04 7.75 7.65 2jydA9 ILE 23 H -0.06 0.25 -0.05 -0.55 8.25 7.84 2jydA9 ILE 23 HA 0.02 0.15 0.47 -0.75 4.18 4.07 2jydA9 ILE 23 HB -0.06 0.01 -0.05 -0.04 1.89 1.75 2jydA9 ILE 23 HG12 -0.04 -0.06 0.13 -0.04 1.49 1.48 2jydA9 ILE 23 HG13 -0.03 0.01 0.02 -0.04 1.21 1.17 2jydA9 ILE 23 HG23 0.01 0.01 -0.21 -0.04 0.93 0.69 2jydA9 ILE 23 HD13 0.00 0.01 0.11 -0.04 0.88 0.96 2jydA9 THR 24 H 0.15 0.01 -0.18 -0.55 8.28 7.70 2jydA9 THR 24 HA 0.07 0.17 0.39 -0.75 4.39 4.27 2jydA9 THR 24 HB 0.14 0.00 0.05 -0.04 4.32 4.47 2jydA9 THR 24 HG23 0.24 -0.03 -0.17 -0.04 1.22 1.21 2jydA9 GLY 25 H 0.14 0.13 -0.65 -0.55 8.43 7.51 2jydA9 GLY 25 HA2 0.08 0.02 0.32 -0.51 4.01 3.93 2jydA9 GLY 25 HA3 0.05 0.13 0.39 -0.51 4.01 4.06 2jydA9 ASN 26 H 0.13 -0.10 -0.11 -0.55 8.53 7.91 2jydA9 ASN 26 HA -0.08 0.22 0.71 -0.75 4.76 4.85 2jydA9 ASN 26 HB2 -0.00 -0.08 -0.22 -0.04 2.88 2.54 2jydA9 ASN 26 HB3 -0.35 -0.03 0.05 -0.04 2.79 2.42 2jydA9 ASN 26 HD21 0.02 -0.02 -0.24 -0.04 7.03 6.76 2jydA9 ASN 26 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.61 2jydA9 TYR 27 H 0.11 -0.02 0.08 -0.55 8.29 7.92 2jydA9 TYR 27 HA -0.09 0.24 0.94 -0.75 4.56 4.90 2jydA9 TYR 27 HB2 -0.57 -0.04 -0.11 -0.04 3.06 2.30 2jydA9 TYR 27 HB3 -0.18 0.06 0.07 -0.04 2.98 2.88 2jydA9 TYR 27 HD2 -0.28 -0.11 -0.08 -0.04 7.15 6.64 2jydA9 TYR 27 HE2 -0.10 -0.00 -0.04 -0.04 6.85 6.67 2jydA9 ALA 28 H 0.11 0.17 0.17 -0.55 8.40 8.30 2jydA9 ALA 28 HA 0.07 0.13 0.58 -0.75 4.34 4.37 2jydA9 ALA 28 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 2jydA9 SER 29 H 0.17 0.13 0.12 -0.55 8.46 8.34 2jydA9 SER 29 HA 0.12 -0.08 0.78 -0.75 4.49 4.56 2jydA9 SER 29 HB2 -0.01 0.17 0.16 -0.04 3.95 4.23 2jydA9 SER 29 HB3 -0.00 0.05 0.19 -0.04 3.93 4.13 2jydA9 HIS 30 H -0.26 0.88 0.37 -0.55 8.41 8.86 2jydA9 HIS 30 HA 0.07 0.09 0.57 -0.75 4.63 4.60 2jydA9 HIS 30 HB2 -0.10 -0.33 0.18 -0.04 3.26 2.98 2jydA9 HIS 30 HB3 -0.01 0.15 -0.12 -0.04 3.20 3.17 2jydA9 HIS 30 HD2 -0.08 -0.18 -0.09 -0.04 6.97 6.58 2jydA9 HIS 30 HE1 -0.03 0.03 -0.39 -0.04 7.75 7.32 2jydA9 ARG 31 H 0.16 -0.10 0.19 -0.55 8.46 8.17 2jydA9 ARG 31 HA -0.04 0.16 0.43 -0.75 4.34 4.14 2jydA9 ARG 31 HB2 0.00 -0.00 0.08 -0.04 1.90 1.94 2jydA9 ARG 31 HB3 -0.02 0.31 -0.06 -0.04 1.80 1.99 2jydA9 ARG 31 HG2 0.04 -0.18 -0.12 -0.04 1.67 1.38 2jydA9 ARG 31 HG3 0.02 -0.02 -0.09 -0.04 1.67 1.53 2jydA9 ARG 31 HD2 0.02 -0.06 -0.09 -0.04 3.22 3.05 2jydA9 ARG 31 HD3 0.01 0.02 -0.03 -0.04 3.22 3.17 2jydA9 SER 32 H 0.21 0.01 0.22 -0.55 8.46 8.35 2jydA9 SER 32 HA 0.03 0.29 0.84 -0.75 4.49 4.89 2jydA9 SER 32 HB2 -0.03 -0.21 0.07 -0.04 3.95 3.74 2jydA9 SER 32 HB3 0.00 0.19 0.11 -0.04 3.93 4.19 2jydA9 LEU 33 H -0.03 0.30 0.20 -0.55 8.37 8.30 2jydA9 LEU 33 HA -0.09 0.07 0.46 -0.75 4.35 4.03 2jydA9 LEU 33 HB2 -0.03 0.02 0.18 -0.04 1.64 1.77 2jydA9 LEU 33 HB3 -0.05 0.11 0.09 -0.04 1.64 1.74 2jydA9 LEU 33 HG -0.02 -0.11 0.02 -0.04 1.64 1.48 2jydA9 LEU 33 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 2jydA9 LEU 33 HD23 -0.04 0.02 0.09 -0.04 0.89 0.93 2jydA9 SER 34 H -0.09 0.01 -0.44 -0.55 8.46 7.39 2jydA9 SER 34 HA -0.10 0.19 0.47 -0.75 4.49 4.30 2jydA9 SER 34 HB2 -0.08 0.05 -0.02 -0.04 3.95 3.86 2jydA9 SER 34 HB3 -0.05 0.07 0.08 -0.04 3.93 3.99 2jydA9 GLY 35 H -0.37 0.13 -0.46 -0.55 8.43 7.18 2jydA9 GLY 35 HA2 -1.08 0.14 0.88 -0.51 4.01 3.44 2jydA9 GLY 35 HA3 -1.23 0.02 0.23 -0.51 4.01 2.52 2jydA9 CYS 36 H -0.49 -0.03 -0.04 -0.55 8.50 7.39 2jydA9 CYS 36 HA -0.41 0.10 0.31 -0.75 4.58 3.83 2jydA9 CYS 36 HB2 -0.14 0.08 0.16 -0.04 2.97 3.03 2jydA9 CYS 36 HB3 -0.06 -0.03 -0.19 -0.04 2.97 2.65 2jydA9 PRO 37 HA -0.05 0.05 0.31 -0.51 4.44 4.25 2jydA9 PRO 37 HB2 0.02 0.08 -0.08 -0.04 2.28 2.26 2jydA9 PRO 37 HB3 0.02 0.03 -0.37 -0.04 2.02 1.67 2jydA9 PRO 37 HG2 0.05 0.01 -0.01 -0.04 2.03 2.05 2jydA9 PRO 37 HG3 0.09 0.13 -0.03 -0.04 2.03 2.18 2jydA9 PRO 37 HD2 0.09 -0.07 0.11 -0.04 3.68 3.76 2jydA9 PRO 37 HD3 -0.09 0.46 -0.02 -0.04 3.65 3.96 2jydA9 ARG 38 H -0.01 0.01 -0.43 -0.55 8.46 7.48 2jydA9 ARG 38 HA -0.00 0.27 0.76 -0.75 4.34 4.62 2jydA9 ARG 38 HB2 0.02 -0.13 -0.11 -0.04 1.90 1.63 2jydA9 ARG 38 HB3 0.01 0.07 0.02 -0.04 1.80 1.86 2jydA9 ARG 38 HG2 0.01 0.05 -0.03 -0.04 1.67 1.67 2jydA9 ARG 38 HG3 0.02 -0.03 -0.32 -0.04 1.67 1.29 2jydA9 ARG 38 HD2 0.03 -0.17 0.07 -0.04 3.22 3.11 2jydA9 ARG 38 HD3 0.02 0.11 0.04 -0.04 3.22 3.36 2jydA9 ALA 39 H -0.04 0.24 -0.57 -0.55 8.40 7.49 2jydA9 ALA 39 HA -0.03 -0.15 0.32 -0.75 4.34 3.73 2jydA9 ALA 39 HB3 -0.04 0.06 0.04 -0.04 1.41 1.43 2jydA9 LYS 40 H -0.01 -0.04 0.18 -0.55 8.42 7.99 2jydA9 LYS 40 HA -0.01 0.18 0.67 -0.75 4.32 4.42 2jydA9 LYS 40 HB2 -0.00 0.25 0.14 -0.04 1.87 2.22 2jydA9 LYS 40 HB3 -0.00 -0.09 0.16 -0.04 1.79 1.81 2jydA9 LYS 40 HG2 -0.01 0.02 -0.28 -0.04 1.46 1.15 2jydA9 LYS 40 HG3 -0.00 -0.02 -0.21 -0.04 1.46 1.18 2jydA9 LYS 40 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 2jydA9 LYS 40 HD3 -0.00 -0.09 0.09 -0.04 1.68 1.64 2jydA9 LYS 40 HE2 -0.01 -0.06 -0.12 -0.04 2.99 2.77 2jydA9 LYS 40 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.93 2jydA9 LYS 41 H -0.01 0.21 -0.07 -0.55 8.42 8.00 2jydA9 LYS 41 HA -0.01 0.20 0.84 -0.75 4.32 4.60 2jydA9 LYS 41 HB2 -0.00 0.08 0.10 -0.04 1.87 2.01 2jydA9 LYS 41 HB3 -0.00 -0.17 0.20 -0.04 1.79 1.77 2jydA9 LYS 41 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 2jydA9 LYS 41 HG3 -0.01 0.06 -0.11 -0.04 1.46 1.37 2jydA9 LYS 41 HD2 -0.01 0.11 -0.25 -0.04 1.69 1.51 2jydA9 LYS 41 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.59 2jydA9 LYS 41 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2jydA9 LYS 41 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2jydA9 SER 42 H -0.00 0.14 0.07 -0.55 8.46 8.12 2jydA9 SER 42 HA -0.00 0.06 0.56 -0.75 4.49 4.35 2jydA9 SER 42 HB2 -0.00 0.03 0.18 -0.04 3.95 4.12 2jydA9 SER 42 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 2jydA9 GLY 43 H -0.00 0.20 0.09 -0.55 8.43 8.17 2jydA9 GLY 43 HA2 -0.00 -0.07 0.36 -0.51 4.01 3.79 2jydA9 GLY 43 HA3 -0.00 0.21 0.72 -0.51 4.01 4.42 2jydA9 LEU 44 H -0.00 0.09 0.11 -0.55 8.37 8.02 2jydA9 LEU 44 HA -0.00 0.04 0.41 -0.75 4.35 4.05 2jydA9 LEU 44 HB2 0.00 0.04 0.07 -0.04 1.64 1.71 2jydA9 LEU 44 HB3 -0.00 0.04 0.16 -0.04 1.64 1.79 2jydA9 LEU 44 HG -0.00 -0.10 0.23 -0.04 1.64 1.73 2jydA9 LEU 44 HD13 -0.00 -0.02 0.11 -0.04 0.93 0.97 2jydA9 LEU 44 HD23 -0.00 0.02 0.08 -0.04 0.89 0.95 2jydA9 ARG 45 H -0.00 0.18 0.07 -0.55 8.46 8.15 2jydA9 ARG 45 HA 0.00 0.19 0.55 -0.75 4.34 4.33 2jydA9 ARG 45 HB2 0.00 -0.07 -0.13 -0.04 1.90 1.66 2jydA9 ARG 45 HB3 0.00 0.07 -0.06 -0.04 1.80 1.78 2jydA9 ARG 45 HG2 0.00 0.15 0.12 -0.04 1.67 1.90 2jydA9 ARG 45 HG3 0.00 -0.15 -0.30 -0.04 1.67 1.18 2jydA9 ARG 45 HD2 0.00 0.09 -0.24 -0.04 3.22 3.03 2jydA9 ARG 45 HD3 0.00 0.01 -0.05 -0.04 3.22 3.15 2jydA9 VAL 46 H 0.00 0.22 0.01 -0.55 8.24 7.92 2jydA9 VAL 46 HA -0.00 0.24 0.72 -0.75 4.13 4.33 2jydA9 VAL 46 HB -0.00 0.02 0.06 -0.04 2.12 2.16 2jydA9 VAL 46 HG13 -0.00 0.02 -0.07 -0.04 0.97 0.88 2jydA9 VAL 46 HG23 0.00 0.01 0.02 -0.04 0.95 0.94