============================================================================= 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 9.107 15.525 -3.482 -99.200 -91.000 HIS 22 0.900 -7.728 2.727 0.194 -99.200 -91.000 TYR 27 0.840 -10.987 5.658 0.102 -99.200 -91.000 HIS 30 0.900 -2.929 1.481 -1.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jydA14 GLY 1 HA2 0.01 -0.07 0.17 -0.51 4.01 3.61 2jydA14 GLY 1 HA3 0.00 -0.04 0.14 -0.51 4.01 3.61 2jydA14 SER 2 H 0.01 0.10 0.01 -0.55 8.46 8.04 2jydA14 SER 2 HA 0.03 0.20 0.61 -0.75 4.49 4.57 2jydA14 SER 2 HB2 0.01 -0.01 0.21 -0.04 3.95 4.12 2jydA14 SER 2 HB3 0.02 0.04 0.07 -0.04 3.93 4.01 2jydA14 MET 3 H 0.01 0.38 -0.10 -0.55 8.47 8.22 2jydA14 MET 3 HA 0.00 0.17 0.72 -0.75 4.52 4.66 2jydA14 MET 3 HB2 0.00 -0.10 0.16 -0.04 2.15 2.18 2jydA14 MET 3 HB3 0.00 0.00 0.03 -0.04 2.03 2.02 2jydA14 MET 3 HG2 -0.00 -0.00 -0.04 -0.04 2.63 2.55 2jydA14 MET 3 HG3 0.00 -0.04 -0.25 -0.04 2.56 2.23 2jydA14 MET 3 HE3 -0.01 -0.02 -0.01 -0.04 2.10 2.02 2jydA14 ALA 4 H 0.01 0.02 0.05 -0.55 8.40 7.92 2jydA14 ALA 4 HA 0.01 0.24 0.80 -0.75 4.34 4.63 2jydA14 ALA 4 HB3 0.01 -0.02 0.08 -0.04 1.41 1.43 2jydA14 ALA 5 H 0.03 0.01 -0.07 -0.55 8.40 7.82 2jydA14 ALA 5 HA 0.03 0.28 0.80 -0.75 4.34 4.69 2jydA14 ALA 5 HB3 0.04 -0.02 0.05 -0.04 1.41 1.43 2jydA14 HIS 6 H 0.11 0.16 0.06 -0.55 8.41 8.20 2jydA14 HIS 6 HA -0.00 0.21 0.59 -0.75 4.63 4.68 2jydA14 HIS 6 HB2 -0.00 -0.01 0.11 -0.04 3.26 3.32 2jydA14 HIS 6 HB3 -0.00 0.01 0.25 -0.04 3.20 3.41 2jydA14 HIS 6 HD2 -0.00 -0.01 0.04 -0.04 6.97 6.96 2jydA14 HIS 6 HE1 -0.00 -0.00 -0.06 -0.04 7.75 7.64 2jydA14 SER 7 H 0.05 0.54 -0.26 -0.55 8.46 8.24 2jydA14 SER 7 HA -0.05 0.08 0.64 -0.75 4.49 4.40 2jydA14 SER 7 HB2 -0.00 0.28 0.32 -0.04 3.95 4.50 2jydA14 SER 7 HB3 -0.01 0.00 0.13 -0.04 3.93 4.01 2jydA14 ALA 8 H -0.23 0.52 0.05 -0.55 8.40 8.20 2jydA14 ALA 8 HA -0.08 0.15 0.70 -0.75 4.34 4.36 2jydA14 ALA 8 HB3 -0.12 0.02 -0.10 -0.04 1.41 1.18 2jydA14 ASP 9 H -0.06 0.20 0.16 -0.55 8.40 8.15 2jydA14 ASP 9 HA -0.05 0.15 0.31 -0.75 4.63 4.29 2jydA14 ASP 9 HB2 -0.06 -0.06 -0.10 -0.04 2.71 2.45 2jydA14 ASP 9 HB3 -0.08 0.13 0.15 -0.04 2.70 2.86 2jydA14 LEU 10 H -0.06 -0.04 -0.19 -0.55 8.37 7.53 2jydA14 LEU 10 HA -0.05 0.20 0.81 -0.75 4.35 4.56 2jydA14 LEU 10 HB2 -0.05 -0.03 -0.01 -0.04 1.64 1.52 2jydA14 LEU 10 HB3 -0.04 0.00 0.05 -0.04 1.64 1.61 2jydA14 LEU 10 HG -0.08 0.17 -0.28 -0.04 1.64 1.41 2jydA14 LEU 10 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.74 2jydA14 LEU 10 HD23 -0.04 -0.00 0.01 -0.04 0.89 0.81 2jydA14 LYS 11 H -0.05 -0.08 0.07 -0.55 8.42 7.82 2jydA14 LYS 11 HA -0.06 0.22 0.86 -0.75 4.32 4.58 2jydA14 LYS 11 HB2 -0.03 -0.10 -0.00 -0.04 1.87 1.70 2jydA14 LYS 11 HB3 -0.03 0.19 -0.11 -0.04 1.79 1.79 2jydA14 LYS 11 HG2 -0.04 0.03 -0.10 -0.04 1.46 1.31 2jydA14 LYS 11 HG3 -0.03 0.01 -0.05 -0.04 1.46 1.35 2jydA14 LYS 11 HD2 -0.06 -0.32 -0.06 -0.04 1.69 1.21 2jydA14 LYS 11 HD3 -0.05 0.19 -0.17 -0.04 1.68 1.61 2jydA14 LYS 11 HE2 -0.02 0.21 -0.40 -0.04 2.99 2.75 2jydA14 LYS 11 HE3 -0.02 -0.00 -0.11 -0.04 2.99 2.82 2jydA14 CYS 12 H -0.05 0.09 -0.05 -0.55 8.50 7.94 2jydA14 CYS 12 HA -0.01 0.36 0.39 -0.75 4.58 4.56 2jydA14 CYS 12 HB2 0.07 -0.13 -0.21 -0.04 2.97 2.66 2jydA14 CYS 12 HB3 0.06 -0.12 -0.33 -0.04 2.97 2.53 2jydA14 PRO 13 HA -0.00 0.13 0.34 -0.51 4.44 4.40 2jydA14 PRO 13 HB2 -0.01 -0.03 -0.01 -0.04 2.28 2.19 2jydA14 PRO 13 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 2jydA14 PRO 13 HG2 -0.01 -0.18 0.16 -0.04 2.03 1.96 2jydA14 PRO 13 HG3 -0.00 0.15 0.13 -0.04 2.03 2.27 2jydA14 PRO 13 HD2 0.02 -0.09 -0.06 -0.04 3.68 3.51 2jydA14 PRO 13 HD3 0.01 0.40 0.19 -0.04 3.65 4.21 2jydA14 THR 14 H 0.01 -0.04 -0.28 -0.55 8.28 7.42 2jydA14 THR 14 HA -0.00 0.15 0.50 -0.75 4.39 4.28 2jydA14 THR 14 HB 0.02 -0.09 -0.02 -0.04 4.32 4.19 2jydA14 THR 14 HG23 -0.00 0.05 -0.06 -0.04 1.22 1.16 2jydA14 PRO 15 HA -0.00 0.14 0.38 -0.51 4.44 4.45 2jydA14 PRO 15 HB2 -0.00 -0.04 -0.07 -0.04 2.28 2.13 2jydA14 PRO 15 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 2jydA14 PRO 15 HG2 -0.00 -0.07 -0.00 -0.04 2.03 1.91 2jydA14 PRO 15 HG3 -0.00 0.12 0.10 -0.04 2.03 2.21 2jydA14 PRO 15 HD2 -0.00 0.27 0.28 -0.04 3.68 4.19 2jydA14 PRO 15 HD3 -0.00 0.27 0.41 -0.04 3.65 4.29 2jydA14 GLY 16 H -0.00 0.30 -0.04 -0.55 8.43 8.15 2jydA14 GLY 16 HA2 -0.00 0.15 0.55 -0.51 4.01 4.21 2jydA14 GLY 16 HA3 0.00 -0.16 0.28 -0.51 4.01 3.62 2jydA14 CYS 17 H 0.01 0.21 -0.77 -0.55 8.50 7.40 2jydA14 CYS 17 HA 0.02 0.18 0.70 -0.75 4.58 4.73 2jydA14 CYS 17 HB2 0.03 -0.02 -0.14 -0.04 2.97 2.80 2jydA14 CYS 17 HB3 0.04 0.21 -0.08 -0.04 2.97 3.10 2jydA14 ASP 18 H 0.02 -0.06 0.17 -0.55 8.40 7.98 2jydA14 ASP 18 HA -0.02 0.31 0.88 -0.75 4.63 5.05 2jydA14 ASP 18 HB2 -0.02 0.06 0.10 -0.04 2.71 2.81 2jydA14 ASP 18 HB3 -0.00 0.04 -0.10 -0.04 2.70 2.60 2jydA14 GLY 19 H -0.05 -0.09 0.14 -0.55 8.43 7.88 2jydA14 GLY 19 HA2 -0.67 -0.08 0.25 -0.51 4.01 3.00 2jydA14 GLY 19 HA3 -0.26 0.33 0.86 -0.51 4.01 4.43 2jydA14 SER 20 H -0.08 -0.01 -0.06 -0.55 8.46 7.76 2jydA14 SER 20 HA -0.05 0.13 1.07 -0.75 4.49 4.89 2jydA14 SER 20 HB2 0.01 -0.01 0.02 -0.04 3.95 3.93 2jydA14 SER 20 HB3 0.01 0.07 0.13 -0.04 3.93 4.09 2jydA14 GLY 21 H 0.12 0.52 0.39 -0.55 8.43 8.92 2jydA14 GLY 21 HA2 0.16 0.10 0.28 -0.51 4.01 4.05 2jydA14 GLY 21 HA3 0.12 0.11 0.61 -0.51 4.01 4.34 2jydA14 HIS 22 H 0.15 0.29 0.20 -0.55 8.41 8.51 2jydA14 HIS 22 HA -0.12 0.69 0.64 -0.75 4.63 5.09 2jydA14 HIS 22 HB2 0.10 -0.12 -0.13 -0.04 3.26 3.08 2jydA14 HIS 22 HB3 0.01 -0.30 0.04 -0.04 3.20 2.91 2jydA14 HIS 22 HD2 0.12 -0.01 -0.53 -0.04 6.97 6.50 2jydA14 HIS 22 HE1 -0.48 -0.01 -0.04 -0.04 7.75 7.17 2jydA14 ILE 23 H -0.00 0.21 0.05 -0.55 8.25 7.95 2jydA14 ILE 23 HA 0.01 0.17 0.51 -0.75 4.18 4.12 2jydA14 ILE 23 HB -0.05 0.01 -0.12 -0.04 1.89 1.69 2jydA14 ILE 23 HG12 -0.03 -0.04 -0.00 -0.04 1.49 1.37 2jydA14 ILE 23 HG13 -0.04 0.04 -0.04 -0.04 1.21 1.13 2jydA14 ILE 23 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.72 2jydA14 ILE 23 HD13 -0.00 0.00 0.04 -0.04 0.88 0.88 2jydA14 THR 24 H 0.14 -0.03 -0.06 -0.55 8.28 7.78 2jydA14 THR 24 HA 0.05 0.20 0.47 -0.75 4.39 4.36 2jydA14 THR 24 HB 0.09 0.04 0.06 -0.04 4.32 4.47 2jydA14 THR 24 HG23 0.17 -0.10 -0.06 -0.04 1.22 1.19 2jydA14 GLY 25 H 0.15 -0.05 -0.41 -0.55 8.43 7.57 2jydA14 GLY 25 HA2 0.09 0.01 0.27 -0.51 4.01 3.87 2jydA14 GLY 25 HA3 0.05 0.17 0.40 -0.51 4.01 4.12 2jydA14 ASN 26 H 0.11 -0.11 -0.17 -0.55 8.53 7.81 2jydA14 ASN 26 HA -0.05 0.27 0.84 -0.75 4.76 5.07 2jydA14 ASN 26 HB2 0.02 -0.11 -0.12 -0.04 2.88 2.63 2jydA14 ASN 26 HB3 -0.27 -0.01 0.02 -0.04 2.79 2.49 2jydA14 ASN 26 HD21 0.02 -0.10 -0.14 -0.04 7.03 6.78 2jydA14 ASN 26 HD22 -0.01 0.01 -0.06 -0.04 7.74 7.64 2jydA14 TYR 27 H 0.13 -0.09 -0.03 -0.55 8.29 7.74 2jydA14 TYR 27 HA -0.07 0.27 0.89 -0.75 4.56 4.89 2jydA14 TYR 27 HB2 -0.46 -0.02 -0.12 -0.04 3.06 2.42 2jydA14 TYR 27 HB3 -0.07 -0.10 0.17 -0.04 2.98 2.93 2jydA14 TYR 27 HD2 -0.28 -0.12 -0.06 -0.04 7.15 6.65 2jydA14 TYR 27 HE2 -0.10 0.01 -0.04 -0.04 6.85 6.67 2jydA14 ALA 28 H 0.22 0.10 0.17 -0.55 8.40 8.34 2jydA14 ALA 28 HA 0.10 0.23 0.90 -0.75 4.34 4.81 2jydA14 ALA 28 HB3 0.07 0.02 0.08 -0.04 1.41 1.53 2jydA14 SER 29 H 0.19 0.09 0.25 -0.55 8.46 8.44 2jydA14 SER 29 HA 0.12 0.00 0.91 -0.75 4.49 4.77 2jydA14 SER 29 HB2 -0.03 0.17 0.16 -0.04 3.95 4.21 2jydA14 SER 29 HB3 -0.02 0.02 0.19 -0.04 3.93 4.08 2jydA14 HIS 30 H -0.32 0.85 0.36 -0.55 8.41 8.74 2jydA14 HIS 30 HA -0.00 0.12 0.73 -0.75 4.63 4.73 2jydA14 HIS 30 HB2 -0.31 -0.31 0.19 -0.04 3.26 2.80 2jydA14 HIS 30 HB3 -0.82 0.12 -0.14 -0.04 3.20 2.32 2jydA14 HIS 30 HD2 -0.14 -0.10 -0.14 -0.04 6.97 6.54 2jydA14 HIS 30 HE1 -0.09 0.07 -0.32 -0.04 7.75 7.36 2jydA14 ARG 31 H 0.08 -0.07 0.21 -0.55 8.46 8.13 2jydA14 ARG 31 HA -0.08 0.16 0.51 -0.75 4.34 4.18 2jydA14 ARG 31 HB2 -0.03 0.03 -0.32 -0.04 1.90 1.53 2jydA14 ARG 31 HB3 -0.01 -0.04 -0.03 -0.04 1.80 1.68 2jydA14 ARG 31 HG2 -0.03 0.08 -0.06 -0.04 1.67 1.62 2jydA14 ARG 31 HG3 -0.04 -0.09 -0.27 -0.04 1.67 1.23 2jydA14 ARG 31 HD2 -0.06 0.04 -0.50 -0.04 3.22 2.66 2jydA14 ARG 31 HD3 -0.08 0.12 0.00 -0.04 3.22 3.22 2jydA14 SER 32 H 0.12 -0.02 0.24 -0.55 8.46 8.26 2jydA14 SER 32 HA 0.01 0.32 0.93 -0.75 4.49 5.00 2jydA14 SER 32 HB2 -0.03 -0.20 0.07 -0.04 3.95 3.76 2jydA14 SER 32 HB3 -0.01 0.16 0.15 -0.04 3.93 4.19 2jydA14 LEU 33 H -0.02 0.31 0.22 -0.55 8.37 8.33 2jydA14 LEU 33 HA -0.08 0.05 0.47 -0.75 4.35 4.04 2jydA14 LEU 33 HB2 -0.03 0.03 0.20 -0.04 1.64 1.81 2jydA14 LEU 33 HB3 -0.04 0.11 0.10 -0.04 1.64 1.77 2jydA14 LEU 33 HG -0.02 -0.12 0.05 -0.04 1.64 1.51 2jydA14 LEU 33 HD13 -0.01 0.04 0.03 -0.04 0.93 0.94 2jydA14 LEU 33 HD23 -0.04 0.01 0.12 -0.04 0.89 0.94 2jydA14 SER 34 H -0.07 -0.00 -0.48 -0.55 8.46 7.35 2jydA14 SER 34 HA -0.06 0.21 0.52 -0.75 4.49 4.40 2jydA14 SER 34 HB2 -0.04 0.04 -0.05 -0.04 3.95 3.85 2jydA14 SER 34 HB3 -0.03 0.08 0.08 -0.04 3.93 4.02 2jydA14 GLY 35 H -0.28 0.20 -0.34 -0.55 8.43 7.47 2jydA14 GLY 35 HA2 -0.46 0.11 0.93 -0.51 4.01 4.08 2jydA14 GLY 35 HA3 -1.01 0.01 0.26 -0.51 4.01 2.76 2jydA14 CYS 36 H -0.45 0.03 -0.05 -0.55 8.50 7.48 2jydA14 CYS 36 HA -0.51 0.10 0.30 -0.75 4.58 3.72 2jydA14 CYS 36 HB2 -0.14 0.09 0.15 -0.04 2.97 3.03 2jydA14 CYS 36 HB3 -0.07 -0.03 -0.19 -0.04 2.97 2.63 2jydA14 PRO 37 HA -0.05 0.10 0.30 -0.51 4.44 4.28 2jydA14 PRO 37 HB2 0.01 0.06 -0.00 -0.04 2.28 2.30 2jydA14 PRO 37 HB3 -0.00 0.13 -0.26 -0.04 2.02 1.85 2jydA14 PRO 37 HG2 0.03 0.03 -0.03 -0.04 2.03 2.01 2jydA14 PRO 37 HG3 0.05 0.07 -0.00 -0.04 2.03 2.11 2jydA14 PRO 37 HD2 0.03 -0.06 0.10 -0.04 3.68 3.71 2jydA14 PRO 37 HD3 -0.21 0.40 -0.02 -0.04 3.65 3.78 2jydA14 ARG 38 H -0.04 -0.05 -0.62 -0.55 8.46 7.20 2jydA14 ARG 38 HA -0.01 0.27 0.77 -0.75 4.34 4.62 2jydA14 ARG 38 HB2 0.01 -0.17 -0.10 -0.04 1.90 1.59 2jydA14 ARG 38 HB3 0.00 0.13 0.00 -0.04 1.80 1.89 2jydA14 ARG 38 HG2 0.01 0.11 -0.04 -0.04 1.67 1.71 2jydA14 ARG 38 HG3 0.01 0.01 -0.31 -0.04 1.67 1.33 2jydA14 ARG 38 HD2 0.03 -0.21 0.00 -0.04 3.22 3.00 2jydA14 ARG 38 HD3 0.01 0.15 0.02 -0.04 3.22 3.37 2jydA14 ALA 39 H -0.04 0.25 -0.53 -0.55 8.40 7.53 2jydA14 ALA 39 HA -0.04 -0.13 0.32 -0.75 4.34 3.74 2jydA14 ALA 39 HB3 -0.04 0.06 0.02 -0.04 1.41 1.40 2jydA14 LYS 40 H -0.02 -0.01 0.16 -0.55 8.42 7.99 2jydA14 LYS 40 HA -0.01 0.15 0.54 -0.75 4.32 4.24 2jydA14 LYS 40 HB2 -0.01 -0.04 0.18 -0.04 1.87 1.96 2jydA14 LYS 40 HB3 -0.01 0.05 -0.04 -0.04 1.79 1.75 2jydA14 LYS 40 HG2 -0.01 -0.06 0.24 -0.04 1.46 1.59 2jydA14 LYS 40 HG3 -0.01 -0.03 0.20 -0.04 1.46 1.58 2jydA14 LYS 40 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.60 2jydA14 LYS 40 HD3 -0.01 -0.04 0.08 -0.04 1.68 1.67 2jydA14 LYS 40 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 2jydA14 LYS 40 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 2jydA14 LYS 41 H -0.01 0.12 0.24 -0.55 8.42 8.22 2jydA14 LYS 41 HA -0.01 0.18 0.81 -0.75 4.32 4.55 2jydA14 LYS 41 HB2 -0.01 0.07 0.18 -0.04 1.87 2.07 2jydA14 LYS 41 HB3 -0.01 -0.04 0.13 -0.04 1.79 1.83 2jydA14 LYS 41 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 2jydA14 LYS 41 HG3 -0.01 0.02 -0.05 -0.04 1.46 1.38 2jydA14 LYS 41 HD2 -0.01 0.35 -0.13 -0.04 1.69 1.86 2jydA14 LYS 41 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 2jydA14 LYS 41 HE2 -0.01 -0.02 -0.12 -0.04 2.99 2.80 2jydA14 LYS 41 HE3 -0.02 -0.06 -0.24 -0.04 2.99 2.63 2jydA14 SER 42 H -0.00 0.10 0.16 -0.55 8.46 8.16 2jydA14 SER 42 HA -0.00 0.14 0.51 -0.75 4.49 4.38 2jydA14 SER 42 HB2 -0.00 0.01 -0.01 -0.04 3.95 3.91 2jydA14 SER 42 HB3 -0.00 0.03 0.09 -0.04 3.93 4.01 2jydA14 GLY 43 H -0.00 0.03 -0.03 -0.55 8.43 7.88 2jydA14 GLY 43 HA2 -0.00 0.28 0.77 -0.51 4.01 4.55 2jydA14 GLY 43 HA3 -0.00 0.00 0.15 -0.51 4.01 3.65 2jydA14 LEU 44 H -0.00 0.10 0.10 -0.55 8.37 8.02 2jydA14 LEU 44 HA -0.01 0.19 0.88 -0.75 4.35 4.66 2jydA14 LEU 44 HB2 -0.00 0.03 0.07 -0.04 1.64 1.69 2jydA14 LEU 44 HB3 -0.00 0.07 0.02 -0.04 1.64 1.69 2jydA14 LEU 44 HG -0.00 -0.15 0.15 -0.04 1.64 1.60 2jydA14 LEU 44 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 2jydA14 LEU 44 HD23 -0.00 0.03 -0.01 -0.04 0.89 0.86 2jydA14 ARG 45 H -0.00 -0.00 0.00 -0.55 8.46 7.91 2jydA14 ARG 45 HA -0.00 0.16 0.76 -0.75 4.34 4.51 2jydA14 ARG 45 HB2 -0.00 -0.05 0.12 -0.04 1.90 1.93 2jydA14 ARG 45 HB3 -0.00 0.05 0.21 -0.04 1.80 2.01 2jydA14 ARG 45 HG2 -0.00 0.05 -0.02 -0.04 1.67 1.66 2jydA14 ARG 45 HG3 -0.00 0.03 -0.13 -0.04 1.67 1.53 2jydA14 ARG 45 HD2 -0.00 -0.03 -0.09 -0.04 3.22 3.06 2jydA14 ARG 45 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2jydA14 VAL 46 H -0.00 0.31 -0.51 -0.55 8.24 7.49 2jydA14 VAL 46 HA -0.00 0.27 0.72 -0.75 4.13 4.36 2jydA14 VAL 46 HB -0.00 0.07 -0.01 -0.04 2.12 2.14 2jydA14 VAL 46 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 2jydA14 VAL 46 HG23 -0.00 -0.02 -0.27 -0.04 0.95 0.62