============================================================================= 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 8.107 4.953 1.101 -99.200 -91.000 HIS 22 0.900 -7.484 2.684 0.768 -99.200 -91.000 TYR 27 0.840 -10.564 5.543 0.059 -99.200 -91.000 HIS 30 0.900 -2.385 1.550 -1.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jydA17 GLY 1 HA2 0.03 0.09 0.24 -0.51 4.01 3.86 2jydA17 GLY 1 HA3 0.02 -0.10 0.18 -0.51 4.01 3.61 2jydA17 SER 2 H 0.02 0.15 0.09 -0.55 8.46 8.17 2jydA17 SER 2 HA 0.01 0.15 0.68 -0.75 4.49 4.58 2jydA17 SER 2 HB2 0.01 -0.10 0.12 -0.04 3.95 3.93 2jydA17 SER 2 HB3 0.01 -0.00 0.06 -0.04 3.93 3.96 2jydA17 MET 3 H 0.02 0.03 0.10 -0.55 8.47 8.07 2jydA17 MET 3 HA 0.01 0.16 0.65 -0.75 4.52 4.59 2jydA17 MET 3 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 2jydA17 MET 3 HB3 0.01 -0.04 0.11 -0.04 2.03 2.07 2jydA17 MET 3 HG2 0.01 -0.03 -0.05 -0.04 2.63 2.52 2jydA17 MET 3 HG3 0.00 0.02 -0.01 -0.04 2.56 2.53 2jydA17 MET 3 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2jydA17 ALA 4 H 0.02 0.06 0.04 -0.55 8.40 7.98 2jydA17 ALA 4 HA -0.01 0.25 0.83 -0.75 4.34 4.65 2jydA17 ALA 4 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.30 2jydA17 ALA 5 H -0.03 0.10 0.04 -0.55 8.40 7.97 2jydA17 ALA 5 HA 0.02 0.15 0.50 -0.75 4.34 4.26 2jydA17 ALA 5 HB3 -0.01 0.00 0.17 -0.04 1.41 1.53 2jydA17 HIS 6 H 0.09 0.58 0.26 -0.55 8.41 8.80 2jydA17 HIS 6 HA -0.01 0.04 0.52 -0.75 4.63 4.42 2jydA17 HIS 6 HB2 -0.01 -0.14 -0.47 -0.04 3.26 2.60 2jydA17 HIS 6 HB3 -0.01 0.12 -0.22 -0.04 3.20 3.04 2jydA17 HIS 6 HD2 -0.02 0.20 -0.04 -0.04 6.97 7.06 2jydA17 HIS 6 HE1 -0.01 0.02 0.03 -0.04 7.75 7.74 2jydA17 SER 7 H -0.08 0.12 0.14 -0.55 8.46 8.09 2jydA17 SER 7 HA -0.01 0.18 0.51 -0.75 4.49 4.42 2jydA17 SER 7 HB2 -0.08 -0.00 0.06 -0.04 3.95 3.89 2jydA17 SER 7 HB3 -0.03 0.03 0.12 -0.04 3.93 4.01 2jydA17 ALA 8 H -0.20 0.10 -0.02 -0.55 8.40 7.73 2jydA17 ALA 8 HA -0.03 0.23 0.85 -0.75 4.34 4.64 2jydA17 ALA 8 HB3 -0.07 -0.00 0.02 -0.04 1.41 1.31 2jydA17 ASP 9 H -0.00 0.19 0.10 -0.55 8.40 8.14 2jydA17 ASP 9 HA 0.09 0.36 0.88 -0.75 4.63 5.21 2jydA17 ASP 9 HB2 0.04 -0.04 0.01 -0.04 2.71 2.67 2jydA17 ASP 9 HB3 0.02 0.01 0.16 -0.04 2.70 2.85 2jydA17 LEU 10 H -0.02 0.07 -0.25 -0.55 8.37 7.62 2jydA17 LEU 10 HA -0.01 0.15 0.67 -0.75 4.35 4.41 2jydA17 LEU 10 HB2 -0.03 -0.00 0.04 -0.04 1.64 1.61 2jydA17 LEU 10 HB3 -0.02 0.04 0.08 -0.04 1.64 1.70 2jydA17 LEU 10 HG -0.02 -0.14 -0.00 -0.04 1.64 1.44 2jydA17 LEU 10 HD13 -0.02 0.01 0.00 -0.04 0.93 0.88 2jydA17 LEU 10 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.86 2jydA17 LYS 11 H 0.01 0.02 -0.09 -0.55 8.42 7.80 2jydA17 LYS 11 HA -0.05 0.23 0.84 -0.75 4.32 4.59 2jydA17 LYS 11 HB2 -0.00 -0.07 -0.05 -0.04 1.87 1.71 2jydA17 LYS 11 HB3 0.03 0.11 0.00 -0.04 1.79 1.89 2jydA17 LYS 11 HG2 -0.02 -0.01 -0.27 -0.04 1.46 1.12 2jydA17 LYS 11 HG3 -0.01 0.03 -0.08 -0.04 1.46 1.37 2jydA17 LYS 11 HD2 -0.05 -0.20 -0.00 -0.04 1.69 1.40 2jydA17 LYS 11 HD3 -0.04 0.09 0.06 -0.04 1.68 1.75 2jydA17 LYS 11 HE2 -0.01 0.32 -0.31 -0.04 2.99 2.95 2jydA17 LYS 11 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.84 2jydA17 CYS 12 H -0.06 0.11 0.03 -0.55 8.50 8.04 2jydA17 CYS 12 HA -0.04 0.34 0.45 -0.75 4.58 4.57 2jydA17 CYS 12 HB2 -0.02 -0.11 -0.23 -0.04 2.97 2.57 2jydA17 CYS 12 HB3 -0.28 0.02 -0.20 -0.04 2.97 2.47 2jydA17 PRO 13 HA -0.53 0.17 0.39 -0.51 4.44 3.96 2jydA17 PRO 13 HB2 -0.12 0.04 -0.03 -0.04 2.28 2.13 2jydA17 PRO 13 HB3 -0.30 0.11 0.12 -0.04 2.02 1.91 2jydA17 PRO 13 HG2 -0.07 -0.04 0.01 -0.04 2.03 1.89 2jydA17 PRO 13 HG3 -0.12 -0.03 0.11 -0.04 2.03 1.95 2jydA17 PRO 13 HD2 -0.07 -0.06 -0.02 -0.04 3.68 3.49 2jydA17 PRO 13 HD3 -0.20 0.28 0.14 -0.04 3.65 3.83 2jydA17 THR 14 H -0.01 -0.04 -0.43 -0.55 8.28 7.25 2jydA17 THR 14 HA 0.01 0.17 0.55 -0.75 4.39 4.36 2jydA17 THR 14 HB 0.06 -0.05 -0.01 -0.04 4.32 4.28 2jydA17 THR 14 HG23 0.02 -0.05 -0.22 -0.04 1.22 0.93 2jydA17 PRO 15 HA 0.04 0.13 0.38 -0.51 4.44 4.48 2jydA17 PRO 15 HB2 0.02 0.03 -0.02 -0.04 2.28 2.27 2jydA17 PRO 15 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 2jydA17 PRO 15 HG2 0.02 0.02 0.12 -0.04 2.03 2.14 2jydA17 PRO 15 HG3 0.04 0.11 0.12 -0.04 2.03 2.26 2jydA17 PRO 15 HD2 0.01 0.01 0.27 -0.04 3.68 3.94 2jydA17 PRO 15 HD3 0.02 0.42 0.50 -0.04 3.65 4.54 2jydA17 GLY 16 H 0.02 0.07 -0.16 -0.55 8.43 7.81 2jydA17 GLY 16 HA2 0.01 0.17 0.60 -0.51 4.01 4.29 2jydA17 GLY 16 HA3 0.01 0.08 0.30 -0.51 4.01 3.89 2jydA17 CYS 17 H 0.03 0.16 -0.68 -0.55 8.50 7.47 2jydA17 CYS 17 HA 0.05 0.03 0.42 -0.75 4.58 4.32 2jydA17 CYS 17 HB2 0.07 0.30 -0.06 -0.04 2.97 3.24 2jydA17 CYS 17 HB3 0.10 -0.05 -0.25 -0.04 2.97 2.72 2jydA17 ASP 18 H 0.08 -0.04 0.09 -0.55 8.40 7.99 2jydA17 ASP 18 HA 0.03 0.27 0.67 -0.75 4.63 4.85 2jydA17 ASP 18 HB2 0.03 0.07 0.08 -0.04 2.71 2.86 2jydA17 ASP 18 HB3 0.04 0.05 0.04 -0.04 2.70 2.79 2jydA17 GLY 19 H 0.16 -0.08 -0.01 -0.55 8.43 7.95 2jydA17 GLY 19 HA2 -0.19 -0.04 0.31 -0.51 4.01 3.57 2jydA17 GLY 19 HA3 -0.04 0.30 0.73 -0.51 4.01 4.49 2jydA17 SER 20 H 0.09 0.06 -0.39 -0.55 8.46 7.68 2jydA17 SER 20 HA 0.11 0.15 1.12 -0.75 4.49 5.12 2jydA17 SER 20 HB2 0.06 0.03 0.24 -0.04 3.95 4.23 2jydA17 SER 20 HB3 0.05 0.04 0.10 -0.04 3.93 4.07 2jydA17 GLY 21 H 0.32 0.15 -0.16 -0.55 8.43 8.19 2jydA17 GLY 21 HA2 0.15 0.13 -0.03 -0.51 4.01 3.76 2jydA17 GLY 21 HA3 0.11 0.14 0.50 -0.51 4.01 4.25 2jydA17 HIS 22 H 0.12 0.34 0.14 -0.55 8.41 8.47 2jydA17 HIS 22 HA -0.23 0.60 0.74 -0.75 4.63 4.98 2jydA17 HIS 22 HB2 0.08 -0.10 -0.07 -0.04 3.26 3.12 2jydA17 HIS 22 HB3 -0.03 -0.28 0.06 -0.04 3.20 2.90 2jydA17 HIS 22 HD2 0.00 0.18 -0.46 -0.04 6.97 6.65 2jydA17 HIS 22 HE1 -0.54 0.01 -0.07 -0.04 7.75 7.11 2jydA17 ILE 23 H -0.05 0.13 0.02 -0.55 8.25 7.79 2jydA17 ILE 23 HA -0.00 0.22 0.57 -0.75 4.18 4.21 2jydA17 ILE 23 HB -0.06 -0.07 -0.03 -0.04 1.89 1.70 2jydA17 ILE 23 HG12 -0.08 -0.01 -0.15 -0.04 1.49 1.22 2jydA17 ILE 23 HG13 -0.04 0.02 -0.03 -0.04 1.21 1.12 2jydA17 ILE 23 HG23 -0.00 0.02 -0.21 -0.04 0.93 0.69 2jydA17 ILE 23 HD13 -0.02 0.02 0.05 -0.04 0.88 0.89 2jydA17 THR 24 H 0.11 -0.03 0.01 -0.55 8.28 7.82 2jydA17 THR 24 HA 0.05 0.15 0.33 -0.75 4.39 4.17 2jydA17 THR 24 HB 0.11 0.06 0.10 -0.04 4.32 4.55 2jydA17 THR 24 HG23 0.25 -0.05 0.01 -0.04 1.22 1.39 2jydA17 GLY 25 H 0.12 -0.04 -0.44 -0.55 8.43 7.52 2jydA17 GLY 25 HA2 0.06 0.07 0.27 -0.51 4.01 3.90 2jydA17 GLY 25 HA3 0.04 0.23 0.60 -0.51 4.01 4.36 2jydA17 ASN 26 H 0.11 -0.08 -0.23 -0.55 8.53 7.78 2jydA17 ASN 26 HA -0.06 0.28 0.82 -0.75 4.76 5.05 2jydA17 ASN 26 HB2 0.08 -0.10 -0.06 -0.04 2.88 2.76 2jydA17 ASN 26 HB3 -0.20 0.01 0.06 -0.04 2.79 2.62 2jydA17 ASN 26 HD21 0.05 -0.10 -0.21 -0.04 7.03 6.72 2jydA17 ASN 26 HD22 0.01 0.04 -0.09 -0.04 7.74 7.65 2jydA17 TYR 27 H 0.10 -0.02 -0.08 -0.55 8.29 7.74 2jydA17 TYR 27 HA -0.11 0.26 0.90 -0.75 4.56 4.85 2jydA17 TYR 27 HB2 -0.61 -0.11 -0.09 -0.04 3.06 2.21 2jydA17 TYR 27 HB3 -0.25 0.05 0.08 -0.04 2.98 2.82 2jydA17 TYR 27 HD2 -0.25 -0.12 -0.09 -0.04 7.15 6.65 2jydA17 TYR 27 HE2 -0.08 0.00 -0.04 -0.04 6.85 6.69 2jydA17 ALA 28 H 0.11 0.12 0.15 -0.55 8.40 8.24 2jydA17 ALA 28 HA 0.07 0.23 0.78 -0.75 4.34 4.67 2jydA17 ALA 28 HB3 0.04 0.02 0.02 -0.04 1.41 1.44 2jydA17 SER 29 H 0.19 0.06 0.13 -0.55 8.46 8.29 2jydA17 SER 29 HA 0.21 -0.09 0.69 -0.75 4.49 4.55 2jydA17 SER 29 HB2 0.07 0.11 0.22 -0.04 3.95 4.32 2jydA17 SER 29 HB3 0.08 0.13 0.03 -0.04 3.93 4.12 2jydA17 HIS 30 H 0.07 0.60 0.34 -0.55 8.41 8.87 2jydA17 HIS 30 HA 0.10 0.07 0.52 -0.75 4.63 4.56 2jydA17 HIS 30 HB2 -0.13 -0.20 0.16 -0.04 3.26 3.05 2jydA17 HIS 30 HB3 0.05 0.21 -0.18 -0.04 3.20 3.24 2jydA17 HIS 30 HD2 -0.14 0.18 -0.04 -0.04 6.97 6.92 2jydA17 HIS 30 HE1 -0.02 -0.26 -0.07 -0.04 7.75 7.35 2jydA17 ARG 31 H 0.05 0.03 0.17 -0.55 8.46 8.16 2jydA17 ARG 31 HA -0.18 0.19 0.54 -0.75 4.34 4.13 2jydA17 ARG 31 HB2 -0.02 0.04 0.08 -0.04 1.90 1.96 2jydA17 ARG 31 HB3 -0.04 0.18 -0.12 -0.04 1.80 1.78 2jydA17 ARG 31 HG2 0.02 -0.14 -0.15 -0.04 1.67 1.36 2jydA17 ARG 31 HG3 0.01 -0.03 -0.11 -0.04 1.67 1.50 2jydA17 ARG 31 HD2 0.01 0.09 -0.09 -0.04 3.22 3.18 2jydA17 ARG 31 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 2jydA17 SER 32 H 0.08 0.09 0.20 -0.55 8.46 8.29 2jydA17 SER 32 HA -0.04 0.25 0.73 -0.75 4.49 4.67 2jydA17 SER 32 HB2 -0.02 -0.11 0.04 -0.04 3.95 3.82 2jydA17 SER 32 HB3 -0.03 0.18 0.09 -0.04 3.93 4.14 2jydA17 LEU 33 H -0.04 0.30 0.16 -0.55 8.37 8.24 2jydA17 LEU 33 HA -0.04 0.04 0.47 -0.75 4.35 4.07 2jydA17 LEU 33 HB2 -0.05 0.05 0.16 -0.04 1.64 1.76 2jydA17 LEU 33 HB3 -0.05 0.08 0.17 -0.04 1.64 1.81 2jydA17 LEU 33 HG -0.03 -0.09 0.01 -0.04 1.64 1.48 2jydA17 LEU 33 HD13 -0.04 0.04 0.01 -0.04 0.93 0.89 2jydA17 LEU 33 HD23 -0.04 -0.00 0.07 -0.04 0.89 0.88 2jydA17 SER 34 H -0.06 0.02 -0.90 -0.55 8.46 6.98 2jydA17 SER 34 HA -0.06 0.18 0.54 -0.75 4.49 4.39 2jydA17 SER 34 HB2 -0.06 0.04 -0.08 -0.04 3.95 3.81 2jydA17 SER 34 HB3 -0.04 0.08 0.07 -0.04 3.93 4.00 2jydA17 GLY 35 H -0.27 0.18 -0.19 -0.55 8.43 7.61 2jydA17 GLY 35 HA2 -0.30 0.17 0.60 -0.51 4.01 3.96 2jydA17 GLY 35 HA3 -1.16 0.02 0.35 -0.51 4.01 2.72 2jydA17 CYS 36 H -0.26 0.17 -0.11 -0.55 8.50 7.74 2jydA17 CYS 36 HA -0.67 0.16 0.46 -0.75 4.58 3.78 2jydA17 CYS 36 HB2 -0.11 0.09 0.15 -0.04 2.97 3.06 2jydA17 CYS 36 HB3 -0.07 -0.07 -0.08 -0.04 2.97 2.71 2jydA17 PRO 37 HA -0.08 0.12 0.22 -0.51 4.44 4.18 2jydA17 PRO 37 HB2 -0.02 0.10 -0.13 -0.04 2.28 2.20 2jydA17 PRO 37 HB3 -0.05 0.13 -0.33 -0.04 2.02 1.73 2jydA17 PRO 37 HG2 0.00 -0.05 -0.11 -0.04 2.03 1.83 2jydA17 PRO 37 HG3 -0.03 0.04 -0.38 -0.04 2.03 1.62 2jydA17 PRO 37 HD2 -0.26 -0.05 0.10 -0.04 3.68 3.43 2jydA17 PRO 37 HD3 -0.70 0.50 0.13 -0.04 3.65 3.54 2jydA17 ARG 38 H -0.05 -0.03 -0.43 -0.55 8.46 7.40 2jydA17 ARG 38 HA -0.01 0.32 0.70 -0.75 4.34 4.59 2jydA17 ARG 38 HB2 0.02 -0.26 -0.08 -0.04 1.90 1.53 2jydA17 ARG 38 HB3 0.01 0.13 -0.14 -0.04 1.80 1.76 2jydA17 ARG 38 HG2 0.01 0.11 -0.03 -0.04 1.67 1.72 2jydA17 ARG 38 HG3 0.00 0.13 -0.16 -0.04 1.67 1.61 2jydA17 ARG 38 HD2 0.03 -0.33 -0.04 -0.04 3.22 2.85 2jydA17 ARG 38 HD3 0.02 0.10 -0.05 -0.04 3.22 3.25 2jydA17 ALA 39 H -0.05 0.26 -0.53 -0.55 8.40 7.54 2jydA17 ALA 39 HA -0.02 -0.11 0.29 -0.75 4.34 3.75 2jydA17 ALA 39 HB3 -0.05 0.06 0.03 -0.04 1.41 1.42 2jydA17 LYS 40 H -0.01 0.00 0.15 -0.55 8.42 8.01 2jydA17 LYS 40 HA -0.00 -0.00 0.39 -0.75 4.32 3.95 2jydA17 LYS 40 HB2 -0.01 0.06 -0.11 -0.04 1.87 1.76 2jydA17 LYS 40 HB3 -0.01 0.08 0.15 -0.04 1.79 1.97 2jydA17 LYS 40 HG2 -0.02 -0.14 -0.03 -0.04 1.46 1.23 2jydA17 LYS 40 HG3 -0.01 -0.03 0.12 -0.04 1.46 1.50 2jydA17 LYS 40 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 2jydA17 LYS 40 HD3 -0.01 -0.02 0.08 -0.04 1.68 1.69 2jydA17 LYS 40 HE2 -0.01 0.22 0.09 -0.04 2.99 3.25 2jydA17 LYS 40 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 2jydA17 LYS 41 H -0.01 0.15 0.07 -0.55 8.42 8.08 2jydA17 LYS 41 HA -0.00 0.14 0.32 -0.75 4.32 4.03 2jydA17 LYS 41 HB2 -0.00 0.01 -0.38 -0.04 1.87 1.45 2jydA17 LYS 41 HB3 -0.00 -0.47 0.18 -0.04 1.79 1.45 2jydA17 LYS 41 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.41 2jydA17 LYS 41 HG3 -0.00 0.03 0.10 -0.04 1.46 1.55 2jydA17 LYS 41 HD2 0.00 0.17 -0.00 -0.04 1.69 1.81 2jydA17 LYS 41 HD3 0.00 -0.06 -0.00 -0.04 1.68 1.58 2jydA17 LYS 41 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 2jydA17 LYS 41 HE3 0.00 0.01 0.04 -0.04 2.99 3.01 2jydA17 SER 42 H -0.00 0.18 0.02 -0.55 8.46 8.11 2jydA17 SER 42 HA -0.01 0.19 0.70 -0.75 4.49 4.62 2jydA17 SER 42 HB2 -0.00 0.01 0.26 -0.04 3.95 4.17 2jydA17 SER 42 HB3 -0.00 0.04 0.11 -0.04 3.93 4.03 2jydA17 GLY 43 H -0.01 0.36 -0.62 -0.55 8.43 7.62 2jydA17 GLY 43 HA2 -0.01 -0.00 0.32 -0.51 4.01 3.81 2jydA17 GLY 43 HA3 -0.01 0.22 0.75 -0.51 4.01 4.47 2jydA17 LEU 44 H -0.01 0.20 0.12 -0.55 8.37 8.13 2jydA17 LEU 44 HA -0.01 0.14 0.58 -0.75 4.35 4.31 2jydA17 LEU 44 HB2 -0.01 0.04 0.01 -0.04 1.64 1.63 2jydA17 LEU 44 HB3 -0.02 0.03 0.06 -0.04 1.64 1.67 2jydA17 LEU 44 HG -0.02 -0.09 0.05 -0.04 1.64 1.55 2jydA17 LEU 44 HD13 -0.02 0.02 0.01 -0.04 0.93 0.90 2jydA17 LEU 44 HD23 -0.03 0.03 -0.10 -0.04 0.89 0.76 2jydA17 ARG 45 H -0.01 0.06 -0.07 -0.55 8.46 7.89 2jydA17 ARG 45 HA -0.01 0.20 0.58 -0.75 4.34 4.36 2jydA17 ARG 45 HB2 -0.01 0.06 0.15 -0.04 1.90 2.06 2jydA17 ARG 45 HB3 -0.01 -0.02 0.05 -0.04 1.80 1.79 2jydA17 ARG 45 HG2 -0.01 -0.12 -0.03 -0.04 1.67 1.47 2jydA17 ARG 45 HG3 -0.01 0.07 -0.15 -0.04 1.67 1.54 2jydA17 ARG 45 HD2 -0.00 0.04 0.00 -0.04 3.22 3.21 2jydA17 ARG 45 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.17 2jydA17 VAL 46 H -0.01 0.09 -1.01 -0.55 8.24 6.77 2jydA17 VAL 46 HA -0.00 0.26 0.66 -0.75 4.13 4.29 2jydA17 VAL 46 HB -0.00 0.05 -0.09 -0.04 2.12 2.03 2jydA17 VAL 46 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.90 2jydA17 VAL 46 HG23 -0.00 -0.03 -0.24 -0.04 0.95 0.63