============================================================================= 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 10.768 5.985 -0.970 -99.200 -91.000 HIS 22 0.900 -7.538 2.775 0.267 -99.200 -91.000 TYR 27 0.840 -11.071 5.577 -0.051 -99.200 -91.000 HIS 30 0.900 -2.905 1.644 -0.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jydA2 GLY 1 HA2 -0.02 -0.06 0.17 -0.51 4.01 3.59 2jydA2 GLY 1 HA3 -0.02 -0.05 0.13 -0.51 4.01 3.55 2jydA2 SER 2 H -0.04 0.07 0.05 -0.55 8.46 7.99 2jydA2 SER 2 HA -0.07 0.41 0.55 -0.75 4.49 4.62 2jydA2 SER 2 HB2 -0.07 0.03 0.01 -0.04 3.95 3.87 2jydA2 SER 2 HB3 -0.14 -0.05 0.07 -0.04 3.93 3.77 2jydA2 MET 3 H -0.05 0.23 0.33 -0.55 8.47 8.44 2jydA2 MET 3 HA -0.01 0.13 0.63 -0.75 4.52 4.52 2jydA2 MET 3 HB2 -0.01 0.04 0.17 -0.04 2.15 2.32 2jydA2 MET 3 HB3 -0.00 -0.02 0.27 -0.04 2.03 2.24 2jydA2 MET 3 HG2 0.01 -0.08 -0.05 -0.04 2.63 2.48 2jydA2 MET 3 HG3 0.01 -0.00 0.06 -0.04 2.56 2.58 2jydA2 MET 3 HE3 0.01 -0.03 -0.00 -0.04 2.10 2.04 2jydA2 ALA 4 H -0.00 0.07 0.16 -0.55 8.40 8.08 2jydA2 ALA 4 HA 0.05 0.15 0.65 -0.75 4.34 4.44 2jydA2 ALA 4 HB3 0.18 0.00 0.07 -0.04 1.41 1.63 2jydA2 ALA 5 H 0.08 0.12 0.09 -0.55 8.40 8.15 2jydA2 ALA 5 HA 0.03 0.19 0.43 -0.75 4.34 4.24 2jydA2 ALA 5 HB3 0.03 0.00 0.16 -0.04 1.41 1.57 2jydA2 HIS 6 H 0.01 0.70 -0.28 -0.55 8.41 8.29 2jydA2 HIS 6 HA -0.00 0.10 0.57 -0.75 4.63 4.54 2jydA2 HIS 6 HB2 -0.00 -0.03 0.08 -0.04 3.26 3.27 2jydA2 HIS 6 HB3 -0.00 0.12 -0.24 -0.04 3.20 3.03 2jydA2 HIS 6 HD2 -0.01 -0.12 -0.24 -0.04 6.97 6.56 2jydA2 HIS 6 HE1 -0.01 0.14 -0.27 -0.04 7.75 7.57 2jydA2 SER 7 H 0.03 0.20 0.11 -0.55 8.46 8.25 2jydA2 SER 7 HA -0.07 0.14 0.39 -0.75 4.49 4.20 2jydA2 SER 7 HB2 -0.01 0.05 -0.04 -0.04 3.95 3.90 2jydA2 SER 7 HB3 -0.02 0.06 0.10 -0.04 3.93 4.03 2jydA2 ALA 8 H -0.02 0.05 -0.31 -0.55 8.40 7.57 2jydA2 ALA 8 HA -0.05 0.14 0.43 -0.75 4.34 4.10 2jydA2 ALA 8 HB3 0.10 0.02 0.05 -0.04 1.41 1.53 2jydA2 ASP 9 H -0.50 0.39 -0.76 -0.55 8.40 6.98 2jydA2 ASP 9 HA -0.22 0.16 0.46 -0.75 4.63 4.28 2jydA2 ASP 9 HB2 -1.07 -0.01 0.08 -0.04 2.71 1.67 2jydA2 ASP 9 HB3 -0.25 0.01 0.28 -0.04 2.70 2.69 2jydA2 LEU 10 H -0.11 0.43 -0.71 -0.55 8.37 7.44 2jydA2 LEU 10 HA -0.07 0.12 0.57 -0.75 4.35 4.21 2jydA2 LEU 10 HB2 -0.05 -0.03 0.14 -0.04 1.64 1.66 2jydA2 LEU 10 HB3 -0.06 0.03 0.03 -0.04 1.64 1.60 2jydA2 LEU 10 HG -0.05 0.08 -0.17 -0.04 1.64 1.47 2jydA2 LEU 10 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 2jydA2 LEU 10 HD23 -0.04 0.02 0.01 -0.04 0.89 0.84 2jydA2 LYS 11 H -0.08 0.03 -0.53 -0.55 8.42 7.29 2jydA2 LYS 11 HA -0.10 0.19 0.70 -0.75 4.32 4.36 2jydA2 LYS 11 HB2 -0.10 -0.21 -0.05 -0.04 1.87 1.47 2jydA2 LYS 11 HB3 -0.07 0.09 -0.10 -0.04 1.79 1.67 2jydA2 LYS 11 HG2 -0.03 -0.05 -0.06 -0.04 1.46 1.28 2jydA2 LYS 11 HG3 -0.03 0.08 -0.19 -0.04 1.46 1.28 2jydA2 LYS 11 HD2 -0.01 0.17 -0.12 -0.04 1.69 1.69 2jydA2 LYS 11 HD3 -0.03 -0.13 -0.26 -0.04 1.68 1.22 2jydA2 LYS 11 HE2 -0.01 -0.10 0.03 -0.04 2.99 2.87 2jydA2 LYS 11 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.87 2jydA2 CYS 12 H -0.12 0.08 -0.01 -0.55 8.50 7.90 2jydA2 CYS 12 HA -0.01 0.19 0.29 -0.75 4.58 4.30 2jydA2 CYS 12 HB2 0.10 -0.04 -0.28 -0.04 2.97 2.72 2jydA2 CYS 12 HB3 0.01 -0.01 -0.20 -0.04 2.97 2.73 2jydA2 PRO 13 HA 0.08 0.10 0.30 -0.51 4.44 4.42 2jydA2 PRO 13 HB2 0.02 -0.02 -0.13 -0.04 2.28 2.11 2jydA2 PRO 13 HB3 0.03 0.04 0.07 -0.04 2.02 2.13 2jydA2 PRO 13 HG2 0.03 -0.15 0.09 -0.04 2.03 1.95 2jydA2 PRO 13 HG3 0.04 0.13 0.10 -0.04 2.03 2.26 2jydA2 PRO 13 HD2 0.05 -0.07 -0.33 -0.04 3.68 3.28 2jydA2 PRO 13 HD3 0.03 0.51 -0.12 -0.04 3.65 4.03 2jydA2 THR 14 H 0.04 -0.08 -0.74 -0.55 8.28 6.95 2jydA2 THR 14 HA 0.02 0.24 0.62 -0.75 4.39 4.51 2jydA2 THR 14 HB 0.05 -0.07 -0.00 -0.04 4.32 4.25 2jydA2 THR 14 HG23 0.01 0.01 0.07 -0.04 1.22 1.27 2jydA2 PRO 15 HA 0.02 0.16 0.45 -0.51 4.44 4.56 2jydA2 PRO 15 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.21 2jydA2 PRO 15 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 2jydA2 PRO 15 HG2 0.00 -0.08 0.10 -0.04 2.03 2.02 2jydA2 PRO 15 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 2jydA2 PRO 15 HD2 0.01 0.14 0.39 -0.04 3.68 4.17 2jydA2 PRO 15 HD3 0.01 0.27 0.47 -0.04 3.65 4.36 2jydA2 GLY 16 H 0.01 0.14 0.00 -0.55 8.43 8.04 2jydA2 GLY 16 HA2 0.01 0.12 0.48 -0.51 4.01 4.11 2jydA2 GLY 16 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 2jydA2 CYS 17 H 0.02 0.02 -0.57 -0.55 8.50 7.42 2jydA2 CYS 17 HA 0.03 0.15 0.72 -0.75 4.58 4.72 2jydA2 CYS 17 HB2 0.04 0.07 -0.10 -0.04 2.97 2.94 2jydA2 CYS 17 HB3 0.06 0.05 -0.04 -0.04 2.97 2.99 2jydA2 ASP 18 H 0.02 0.12 0.15 -0.55 8.40 8.14 2jydA2 ASP 18 HA -0.01 0.33 0.82 -0.75 4.63 5.01 2jydA2 ASP 18 HB2 -0.01 0.06 0.13 -0.04 2.71 2.85 2jydA2 ASP 18 HB3 0.00 0.03 0.07 -0.04 2.70 2.76 2jydA2 GLY 19 H -0.04 0.02 -0.05 -0.55 8.43 7.82 2jydA2 GLY 19 HA2 -0.59 -0.07 0.30 -0.51 4.01 3.14 2jydA2 GLY 19 HA3 -0.24 0.25 0.84 -0.51 4.01 4.35 2jydA2 SER 20 H -0.06 0.01 -0.24 -0.55 8.46 7.62 2jydA2 SER 20 HA -0.02 0.11 1.01 -0.75 4.49 4.83 2jydA2 SER 20 HB2 0.02 -0.04 0.05 -0.04 3.95 3.94 2jydA2 SER 20 HB3 0.02 0.09 0.15 -0.04 3.93 4.14 2jydA2 GLY 21 H 0.15 0.59 0.33 -0.55 8.43 8.95 2jydA2 GLY 21 HA2 0.17 0.11 0.24 -0.51 4.01 4.01 2jydA2 GLY 21 HA3 0.13 0.10 0.62 -0.51 4.01 4.36 2jydA2 HIS 22 H 0.17 0.28 0.16 -0.55 8.41 8.47 2jydA2 HIS 22 HA -0.11 0.71 0.57 -0.75 4.63 5.05 2jydA2 HIS 22 HB2 0.15 -0.10 -0.13 -0.04 3.26 3.14 2jydA2 HIS 22 HB3 0.07 -0.29 -0.04 -0.04 3.20 2.90 2jydA2 HIS 22 HD2 0.17 0.02 -0.47 -0.04 6.97 6.64 2jydA2 HIS 22 HE1 -0.36 -0.04 0.03 -0.04 7.75 7.33 2jydA2 ILE 23 H -0.06 0.21 -0.28 -0.55 8.25 7.57 2jydA2 ILE 23 HA 0.02 0.15 0.39 -0.75 4.18 3.98 2jydA2 ILE 23 HB -0.06 0.06 -0.23 -0.04 1.89 1.62 2jydA2 ILE 23 HG12 -0.01 -0.01 0.12 -0.04 1.49 1.55 2jydA2 ILE 23 HG13 -0.02 0.06 0.06 -0.04 1.21 1.27 2jydA2 ILE 23 HG23 0.01 0.01 -0.22 -0.04 0.93 0.70 2jydA2 ILE 23 HD13 0.01 0.00 0.07 -0.04 0.88 0.91 2jydA2 THR 24 H 0.15 -0.06 -0.32 -0.55 8.28 7.51 2jydA2 THR 24 HA 0.06 0.21 0.46 -0.75 4.39 4.36 2jydA2 THR 24 HB 0.12 0.01 0.01 -0.04 4.32 4.42 2jydA2 THR 24 HG23 0.21 -0.02 -0.10 -0.04 1.22 1.26 2jydA2 GLY 25 H 0.14 0.08 -0.47 -0.55 8.43 7.64 2jydA2 GLY 25 HA2 0.08 0.04 0.33 -0.51 4.01 3.95 2jydA2 GLY 25 HA3 0.04 0.15 0.40 -0.51 4.01 4.09 2jydA2 ASN 26 H 0.08 -0.08 -0.40 -0.55 8.53 7.59 2jydA2 ASN 26 HA -0.12 0.27 0.84 -0.75 4.76 5.00 2jydA2 ASN 26 HB2 -0.09 -0.11 -0.10 -0.04 2.88 2.54 2jydA2 ASN 26 HB3 -0.44 -0.00 0.07 -0.04 2.79 2.37 2jydA2 ASN 26 HD21 0.02 -0.14 -0.14 -0.04 7.03 6.73 2jydA2 ASN 26 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.65 2jydA2 TYR 27 H 0.08 -0.01 -0.13 -0.55 8.29 7.68 2jydA2 TYR 27 HA -0.08 0.26 0.83 -0.75 4.56 4.81 2jydA2 TYR 27 HB2 -0.57 -0.03 -0.12 -0.04 3.06 2.30 2jydA2 TYR 27 HB3 -0.13 -0.09 0.17 -0.04 2.98 2.89 2jydA2 TYR 27 HD2 -0.33 -0.11 -0.07 -0.04 7.15 6.60 2jydA2 TYR 27 HE2 -0.11 -0.00 -0.04 -0.04 6.85 6.65 2jydA2 ALA 28 H 0.21 0.11 0.18 -0.55 8.40 8.35 2jydA2 ALA 28 HA 0.10 0.21 0.90 -0.75 4.34 4.80 2jydA2 ALA 28 HB3 0.07 0.02 0.08 -0.04 1.41 1.53 2jydA2 SER 29 H 0.20 0.10 0.25 -0.55 8.46 8.47 2jydA2 SER 29 HA 0.16 0.02 0.82 -0.75 4.49 4.73 2jydA2 SER 29 HB2 -0.02 0.14 0.11 -0.04 3.95 4.15 2jydA2 SER 29 HB3 -0.00 0.02 0.19 -0.04 3.93 4.10 2jydA2 HIS 30 H -0.30 0.86 0.42 -0.55 8.41 8.84 2jydA2 HIS 30 HA 0.03 0.10 0.69 -0.75 4.63 4.69 2jydA2 HIS 30 HB2 -0.19 -0.31 0.19 -0.04 3.26 2.91 2jydA2 HIS 30 HB3 -0.45 0.08 -0.04 -0.04 3.20 2.75 2jydA2 HIS 30 HD2 -0.13 0.14 -0.12 -0.04 6.97 6.83 2jydA2 HIS 30 HE1 -0.09 -0.01 -0.41 -0.04 7.75 7.20 2jydA2 ARG 31 H 0.07 0.03 0.18 -0.55 8.46 8.18 2jydA2 ARG 31 HA -0.06 0.26 0.55 -0.75 4.34 4.34 2jydA2 ARG 31 HB2 0.00 -0.07 0.01 -0.04 1.90 1.81 2jydA2 ARG 31 HB3 -0.02 0.06 0.16 -0.04 1.80 1.96 2jydA2 ARG 31 HG2 -0.02 -0.13 -0.58 -0.04 1.67 0.89 2jydA2 ARG 31 HG3 -0.01 0.03 -0.09 -0.04 1.67 1.56 2jydA2 ARG 31 HD2 -0.04 0.14 -0.08 -0.04 3.22 3.21 2jydA2 ARG 31 HD3 -0.05 0.08 -0.08 -0.04 3.22 3.13 2jydA2 SER 32 H 0.12 0.02 0.16 -0.55 8.46 8.21 2jydA2 SER 32 HA 0.03 0.32 0.95 -0.75 4.49 5.03 2jydA2 SER 32 HB2 -0.01 -0.20 0.08 -0.04 3.95 3.79 2jydA2 SER 32 HB3 0.01 0.10 0.17 -0.04 3.93 4.17 2jydA2 LEU 33 H 0.01 0.26 0.15 -0.55 8.37 8.24 2jydA2 LEU 33 HA 0.00 0.10 0.45 -0.75 4.35 4.15 2jydA2 LEU 33 HB2 -0.01 0.03 0.04 -0.04 1.64 1.66 2jydA2 LEU 33 HB3 -0.01 0.05 0.13 -0.04 1.64 1.78 2jydA2 LEU 33 HG 0.02 -0.08 -0.03 -0.04 1.64 1.50 2jydA2 LEU 33 HD13 0.00 0.02 0.00 -0.04 0.93 0.91 2jydA2 LEU 33 HD23 0.01 0.02 -0.17 -0.04 0.89 0.70 2jydA2 SER 34 H -0.05 -0.04 -0.53 -0.55 8.46 7.30 2jydA2 SER 34 HA -0.06 0.21 0.59 -0.75 4.49 4.49 2jydA2 SER 34 HB2 -0.06 0.02 -0.04 -0.04 3.95 3.83 2jydA2 SER 34 HB3 -0.03 0.09 0.04 -0.04 3.93 3.99 2jydA2 GLY 35 H -0.27 0.08 -0.06 -0.55 8.43 7.63 2jydA2 GLY 35 HA2 -0.23 0.12 0.54 -0.51 4.01 3.93 2jydA2 GLY 35 HA3 -0.94 0.05 0.35 -0.51 4.01 2.96 2jydA2 CYS 36 H -0.30 0.28 -0.94 -0.55 8.50 6.98 2jydA2 CYS 36 HA -0.43 0.17 0.35 -0.75 4.58 3.92 2jydA2 CYS 36 HB2 -0.10 0.12 -0.04 -0.04 2.97 2.91 2jydA2 CYS 36 HB3 -0.04 -0.04 -0.38 -0.04 2.97 2.48 2jydA2 PRO 37 HA -0.02 0.09 0.27 -0.51 4.44 4.28 2jydA2 PRO 37 HB2 0.03 0.08 -0.03 -0.04 2.28 2.32 2jydA2 PRO 37 HB3 0.03 0.06 -0.26 -0.04 2.02 1.82 2jydA2 PRO 37 HG2 0.06 0.02 0.01 -0.04 2.03 2.09 2jydA2 PRO 37 HG3 0.09 0.10 -0.01 -0.04 2.03 2.16 2jydA2 PRO 37 HD2 0.08 -0.01 0.06 -0.04 3.68 3.78 2jydA2 PRO 37 HD3 -0.12 0.39 -0.11 -0.04 3.65 3.78 2jydA2 ARG 38 H 0.00 0.04 -0.49 -0.55 8.46 7.46 2jydA2 ARG 38 HA 0.00 0.25 0.65 -0.75 4.34 4.48 2jydA2 ARG 38 HB2 0.02 -0.14 -0.05 -0.04 1.90 1.69 2jydA2 ARG 38 HB3 0.01 0.04 -0.02 -0.04 1.80 1.79 2jydA2 ARG 38 HG2 0.01 0.08 -0.03 -0.04 1.67 1.69 2jydA2 ARG 38 HG3 0.02 0.01 -0.19 -0.04 1.67 1.47 2jydA2 ARG 38 HD2 0.04 -0.22 0.07 -0.04 3.22 3.07 2jydA2 ARG 38 HD3 0.02 0.18 0.08 -0.04 3.22 3.45 2jydA2 ALA 39 H -0.02 0.27 -0.88 -0.55 8.40 7.22 2jydA2 ALA 39 HA -0.03 -0.12 0.33 -0.75 4.34 3.77 2jydA2 ALA 39 HB3 -0.02 0.06 0.06 -0.04 1.41 1.47 2jydA2 LYS 40 H -0.01 0.01 0.21 -0.55 8.42 8.07 2jydA2 LYS 40 HA -0.00 0.02 0.41 -0.75 4.32 4.00 2jydA2 LYS 40 HB2 -0.00 0.07 -0.10 -0.04 1.87 1.80 2jydA2 LYS 40 HB3 -0.00 0.04 0.26 -0.04 1.79 2.04 2jydA2 LYS 40 HG2 -0.01 0.04 -0.09 -0.04 1.46 1.36 2jydA2 LYS 40 HG3 -0.01 -0.09 0.00 -0.04 1.46 1.33 2jydA2 LYS 40 HD2 -0.02 -0.08 0.15 -0.04 1.69 1.71 2jydA2 LYS 40 HD3 -0.01 0.01 0.07 -0.04 1.68 1.71 2jydA2 LYS 40 HE2 -0.00 -0.05 0.07 -0.04 2.99 2.97 2jydA2 LYS 40 HE3 -0.00 0.06 0.16 -0.04 2.99 3.17 2jydA2 LYS 41 H -0.00 -0.01 0.12 -0.55 8.42 7.98 2jydA2 LYS 41 HA -0.00 0.22 0.79 -0.75 4.32 4.57 2jydA2 LYS 41 HB2 -0.00 -0.04 0.10 -0.04 1.87 1.88 2jydA2 LYS 41 HB3 -0.00 -0.01 -0.00 -0.04 1.79 1.74 2jydA2 LYS 41 HG2 -0.00 0.12 -0.02 -0.04 1.46 1.52 2jydA2 LYS 41 HG3 -0.00 0.14 -0.14 -0.04 1.46 1.41 2jydA2 LYS 41 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 2jydA2 LYS 41 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 2jydA2 LYS 41 HE2 -0.00 0.06 -0.04 -0.04 2.99 2.97 2jydA2 LYS 41 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2jydA2 SER 42 H -0.00 0.14 0.18 -0.55 8.46 8.23 2jydA2 SER 42 HA -0.00 0.14 0.47 -0.75 4.49 4.34 2jydA2 SER 42 HB2 -0.00 0.03 -0.00 -0.04 3.95 3.93 2jydA2 SER 42 HB3 -0.00 0.03 0.12 -0.04 3.93 4.04 2jydA2 GLY 43 H -0.00 -0.02 -0.25 -0.55 8.43 7.62 2jydA2 GLY 43 HA2 -0.00 0.09 0.40 -0.51 4.01 3.98 2jydA2 GLY 43 HA3 -0.00 0.05 0.23 -0.51 4.01 3.78 2jydA2 LEU 44 H -0.00 0.17 0.02 -0.55 8.37 8.00 2jydA2 LEU 44 HA -0.00 0.09 0.59 -0.75 4.35 4.26 2jydA2 LEU 44 HB2 -0.00 0.08 0.01 -0.04 1.64 1.68 2jydA2 LEU 44 HB3 -0.00 0.05 0.06 -0.04 1.64 1.70 2jydA2 LEU 44 HG -0.00 -0.11 0.12 -0.04 1.64 1.61 2jydA2 LEU 44 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 2jydA2 LEU 44 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.84 2jydA2 ARG 45 H -0.01 0.06 -0.08 -0.55 8.46 7.89 2jydA2 ARG 45 HA -0.00 0.14 0.61 -0.75 4.34 4.34 2jydA2 ARG 45 HB2 -0.01 0.02 0.15 -0.04 1.90 2.02 2jydA2 ARG 45 HB3 -0.00 0.22 0.12 -0.04 1.80 2.10 2jydA2 ARG 45 HG2 -0.01 -0.22 -0.14 -0.04 1.67 1.26 2jydA2 ARG 45 HG3 -0.02 -0.00 0.06 -0.04 1.67 1.67 2jydA2 ARG 45 HD2 0.00 0.42 -0.05 -0.04 3.22 3.55 2jydA2 ARG 45 HD3 -0.00 -0.11 -0.16 -0.04 3.22 2.91 2jydA2 VAL 46 H -0.00 0.13 -0.13 -0.55 8.24 7.69 2jydA2 VAL 46 HA -0.01 0.21 0.54 -0.75 4.13 4.12 2jydA2 VAL 46 HB -0.01 0.06 0.05 -0.04 2.12 2.18 2jydA2 VAL 46 HG13 -0.01 -0.00 -0.03 -0.04 0.97 0.89 2jydA2 VAL 46 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.87