============================================================================= 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 5.579 17.779 -4.500 -99.200 -91.000 HIS 22 0.900 -7.656 2.656 0.146 -99.200 -91.000 TYR 27 0.840 -11.090 5.416 -0.031 -99.200 -91.000 HIS 30 0.900 -2.947 1.600 -0.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jydA8 GLY 1 HA2 0.00 -0.02 0.12 -0.51 4.01 3.61 2jydA8 GLY 1 HA3 0.00 -0.08 0.18 -0.51 4.01 3.61 2jydA8 SER 2 H 0.00 0.09 0.04 -0.55 8.46 8.05 2jydA8 SER 2 HA 0.01 0.07 0.51 -0.75 4.49 4.33 2jydA8 SER 2 HB2 0.00 -0.01 0.17 -0.04 3.95 4.07 2jydA8 SER 2 HB3 0.00 0.01 0.07 -0.04 3.93 3.98 2jydA8 MET 3 H 0.01 0.33 0.29 -0.55 8.47 8.56 2jydA8 MET 3 HA 0.01 0.13 0.92 -0.75 4.52 4.83 2jydA8 MET 3 HB2 0.01 0.09 -0.10 -0.04 2.15 2.11 2jydA8 MET 3 HB3 0.02 0.05 0.18 -0.04 2.03 2.23 2jydA8 MET 3 HG2 0.02 0.00 -0.08 -0.04 2.63 2.53 2jydA8 MET 3 HG3 0.02 -0.10 -0.32 -0.04 2.56 2.12 2jydA8 MET 3 HE3 0.01 -0.00 -0.07 -0.04 2.10 2.00 2jydA8 ALA 4 H 0.01 0.20 0.04 -0.55 8.40 8.11 2jydA8 ALA 4 HA -0.00 0.13 0.53 -0.75 4.34 4.24 2jydA8 ALA 4 HB3 -0.00 0.01 0.14 -0.04 1.41 1.51 2jydA8 ALA 5 H 0.02 0.69 -0.42 -0.55 8.40 8.15 2jydA8 ALA 5 HA 0.01 0.08 0.54 -0.75 4.34 4.22 2jydA8 ALA 5 HB3 0.03 -0.01 -0.21 -0.04 1.41 1.18 2jydA8 HIS 6 H 0.10 0.15 0.06 -0.55 8.41 8.17 2jydA8 HIS 6 HA 0.00 0.13 0.56 -0.75 4.63 4.57 2jydA8 HIS 6 HB2 0.00 -0.02 0.16 -0.04 3.26 3.37 2jydA8 HIS 6 HB3 0.00 -0.02 0.11 -0.04 3.20 3.25 2jydA8 HIS 6 HD2 0.00 -0.01 0.00 -0.04 6.97 6.91 2jydA8 HIS 6 HE1 0.00 0.02 -0.01 -0.04 7.75 7.71 2jydA8 SER 7 H 0.08 0.32 0.21 -0.55 8.46 8.53 2jydA8 SER 7 HA 0.02 -0.01 0.41 -0.75 4.49 4.16 2jydA8 SER 7 HB2 -0.00 0.02 0.18 -0.04 3.95 4.11 2jydA8 SER 7 HB3 0.01 0.02 0.01 -0.04 3.93 3.93 2jydA8 ALA 8 H 0.00 0.24 0.31 -0.55 8.40 8.40 2jydA8 ALA 8 HA -0.05 0.24 0.88 -0.75 4.34 4.65 2jydA8 ALA 8 HB3 -0.03 0.02 0.05 -0.04 1.41 1.42 2jydA8 ASP 9 H -0.00 0.01 0.05 -0.55 8.40 7.91 2jydA8 ASP 9 HA -0.02 0.14 0.38 -0.75 4.63 4.37 2jydA8 ASP 9 HB2 0.01 -0.06 0.04 -0.04 2.71 2.66 2jydA8 ASP 9 HB3 0.00 0.04 0.07 -0.04 2.70 2.77 2jydA8 LEU 10 H -0.03 0.41 -0.90 -0.55 8.37 7.31 2jydA8 LEU 10 HA -0.03 0.09 0.56 -0.75 4.35 4.22 2jydA8 LEU 10 HB2 -0.02 -0.01 0.04 -0.04 1.64 1.61 2jydA8 LEU 10 HB3 -0.02 -0.03 -0.09 -0.04 1.64 1.46 2jydA8 LEU 10 HG -0.03 0.02 0.12 -0.04 1.64 1.71 2jydA8 LEU 10 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 2jydA8 LEU 10 HD23 -0.03 0.01 0.05 -0.04 0.89 0.87 2jydA8 LYS 11 H -0.05 0.24 0.10 -0.55 8.42 8.16 2jydA8 LYS 11 HA -0.10 0.04 0.38 -0.75 4.32 3.88 2jydA8 LYS 11 HB2 -0.06 0.25 0.27 -0.04 1.87 2.29 2jydA8 LYS 11 HB3 -0.04 0.18 -0.04 -0.04 1.79 1.85 2jydA8 LYS 11 HG2 -0.03 -0.06 -0.09 -0.04 1.46 1.24 2jydA8 LYS 11 HG3 -0.03 -0.13 -0.12 -0.04 1.46 1.14 2jydA8 LYS 11 HD2 -0.02 -0.14 -0.11 -0.04 1.69 1.39 2jydA8 LYS 11 HD3 -0.03 0.38 -0.29 -0.04 1.68 1.70 2jydA8 LYS 11 HE2 -0.03 0.04 0.09 -0.04 2.99 3.04 2jydA8 LYS 11 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.87 2jydA8 CYS 12 H -0.10 0.13 0.01 -0.55 8.50 7.99 2jydA8 CYS 12 HA -0.01 0.26 0.45 -0.75 4.58 4.53 2jydA8 CYS 12 HB2 0.09 -0.13 -0.25 -0.04 2.97 2.64 2jydA8 CYS 12 HB3 0.04 -0.03 -0.28 -0.04 2.97 2.66 2jydA8 PRO 13 HA -0.01 0.13 0.31 -0.51 4.44 4.36 2jydA8 PRO 13 HB2 -0.00 -0.04 -0.05 -0.04 2.28 2.15 2jydA8 PRO 13 HB3 -0.01 0.06 0.09 -0.04 2.02 2.13 2jydA8 PRO 13 HG2 -0.00 -0.20 0.12 -0.04 2.03 1.91 2jydA8 PRO 13 HG3 -0.00 0.15 0.14 -0.04 2.03 2.28 2jydA8 PRO 13 HD2 0.03 -0.08 -0.18 -0.04 3.68 3.41 2jydA8 PRO 13 HD3 0.01 0.52 0.02 -0.04 3.65 4.16 2jydA8 THR 14 H 0.02 -0.05 -0.44 -0.55 8.28 7.26 2jydA8 THR 14 HA 0.00 0.12 0.54 -0.75 4.39 4.29 2jydA8 THR 14 HB 0.03 0.01 0.01 -0.04 4.32 4.33 2jydA8 THR 14 HG23 0.00 0.00 0.08 -0.04 1.22 1.26 2jydA8 PRO 15 HA -0.01 0.19 0.42 -0.51 4.44 4.53 2jydA8 PRO 15 HB2 -0.00 -0.03 -0.00 -0.04 2.28 2.20 2jydA8 PRO 15 HB3 -0.00 0.05 0.08 -0.04 2.02 2.10 2jydA8 PRO 15 HG2 -0.00 -0.01 0.11 -0.04 2.03 2.08 2jydA8 PRO 15 HG3 -0.00 0.14 0.11 -0.04 2.03 2.23 2jydA8 PRO 15 HD2 -0.00 -0.06 0.27 -0.04 3.68 3.85 2jydA8 PRO 15 HD3 -0.00 0.27 0.38 -0.04 3.65 4.26 2jydA8 GLY 16 H 0.00 -0.02 -0.04 -0.55 8.43 7.82 2jydA8 GLY 16 HA2 -0.00 0.13 0.52 -0.51 4.01 4.14 2jydA8 GLY 16 HA3 0.00 -0.00 0.31 -0.51 4.01 3.81 2jydA8 CYS 17 H 0.01 -0.14 -0.22 -0.55 8.50 7.60 2jydA8 CYS 17 HA 0.02 0.05 0.39 -0.75 4.58 4.29 2jydA8 CYS 17 HB2 0.03 0.05 -0.25 -0.04 2.97 2.75 2jydA8 CYS 17 HB3 0.05 0.01 -0.07 -0.04 2.97 2.92 2jydA8 ASP 18 H 0.01 0.07 0.17 -0.55 8.40 8.11 2jydA8 ASP 18 HA -0.02 0.29 0.65 -0.75 4.63 4.80 2jydA8 ASP 18 HB2 -0.02 0.07 0.13 -0.04 2.71 2.85 2jydA8 ASP 18 HB3 -0.00 0.04 0.16 -0.04 2.70 2.86 2jydA8 GLY 19 H -0.05 0.03 0.01 -0.55 8.43 7.87 2jydA8 GLY 19 HA2 -0.63 -0.08 0.21 -0.51 4.01 3.00 2jydA8 GLY 19 HA3 -0.25 0.29 0.92 -0.51 4.01 4.46 2jydA8 SER 20 H -0.07 0.01 0.03 -0.55 8.46 7.89 2jydA8 SER 20 HA -0.03 0.12 0.96 -0.75 4.49 4.78 2jydA8 SER 20 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 2jydA8 SER 20 HB3 0.02 0.11 0.13 -0.04 3.93 4.15 2jydA8 GLY 21 H 0.14 0.44 0.18 -0.55 8.43 8.64 2jydA8 GLY 21 HA2 0.17 0.11 0.20 -0.51 4.01 3.98 2jydA8 GLY 21 HA3 0.13 0.14 0.69 -0.51 4.01 4.46 2jydA8 HIS 22 H 0.18 0.30 0.17 -0.55 8.41 8.52 2jydA8 HIS 22 HA -0.06 0.58 0.62 -0.75 4.63 5.01 2jydA8 HIS 22 HB2 0.15 -0.11 -0.15 -0.04 3.26 3.11 2jydA8 HIS 22 HB3 0.04 -0.28 -0.03 -0.04 3.20 2.89 2jydA8 HIS 22 HD2 -0.19 -0.04 0.06 -0.04 6.97 6.76 2jydA8 HIS 22 HE1 -0.15 0.15 -0.02 -0.04 7.75 7.69 2jydA8 ILE 23 H -0.01 0.20 -0.02 -0.55 8.25 7.86 2jydA8 ILE 23 HA 0.02 0.18 0.46 -0.75 4.18 4.09 2jydA8 ILE 23 HB -0.03 -0.04 -0.04 -0.04 1.89 1.74 2jydA8 ILE 23 HG12 -0.04 0.03 -0.08 -0.04 1.49 1.35 2jydA8 ILE 23 HG13 -0.03 0.01 -0.02 -0.04 1.21 1.14 2jydA8 ILE 23 HG23 0.01 0.01 -0.14 -0.04 0.93 0.76 2jydA8 ILE 23 HD13 0.00 0.02 0.08 -0.04 0.88 0.95 2jydA8 THR 24 H 0.14 -0.01 -0.09 -0.55 8.28 7.78 2jydA8 THR 24 HA 0.06 0.19 0.42 -0.75 4.39 4.31 2jydA8 THR 24 HB 0.11 0.01 0.08 -0.04 4.32 4.48 2jydA8 THR 24 HG23 0.21 -0.01 -0.11 -0.04 1.22 1.27 2jydA8 GLY 25 H 0.16 -0.03 -0.72 -0.55 8.43 7.30 2jydA8 GLY 25 HA2 0.11 0.01 0.28 -0.51 4.01 3.90 2jydA8 GLY 25 HA3 0.06 0.16 0.33 -0.51 4.01 4.05 2jydA8 ASN 26 H 0.13 -0.06 -0.51 -0.55 8.53 7.54 2jydA8 ASN 26 HA -0.07 0.25 0.77 -0.75 4.76 4.95 2jydA8 ASN 26 HB2 -0.01 -0.10 -0.09 -0.04 2.88 2.64 2jydA8 ASN 26 HB3 -0.34 -0.01 0.09 -0.04 2.79 2.49 2jydA8 ASN 26 HD21 0.02 0.26 -0.27 -0.04 7.03 7.00 2jydA8 ASN 26 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.61 2jydA8 TYR 27 H 0.12 0.02 -0.27 -0.55 8.29 7.61 2jydA8 TYR 27 HA -0.08 0.25 0.84 -0.75 4.56 4.82 2jydA8 TYR 27 HB2 -0.47 -0.03 -0.18 -0.04 3.06 2.34 2jydA8 TYR 27 HB3 -0.12 -0.07 0.12 -0.04 2.98 2.88 2jydA8 TYR 27 HD2 -0.28 -0.13 -0.11 -0.04 7.15 6.58 2jydA8 TYR 27 HE2 -0.11 -0.01 -0.05 -0.04 6.85 6.65 2jydA8 ALA 28 H 0.19 0.11 0.16 -0.55 8.40 8.31 2jydA8 ALA 28 HA 0.09 0.21 0.81 -0.75 4.34 4.69 2jydA8 ALA 28 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 2jydA8 SER 29 H 0.19 0.10 0.22 -0.55 8.46 8.43 2jydA8 SER 29 HA 0.13 -0.01 0.77 -0.75 4.49 4.63 2jydA8 SER 29 HB2 -0.06 0.22 0.15 -0.04 3.95 4.22 2jydA8 SER 29 HB3 0.02 0.05 -0.05 -0.04 3.93 3.90 2jydA8 HIS 30 H -0.31 0.89 0.38 -0.55 8.41 8.83 2jydA8 HIS 30 HA 0.04 0.08 0.66 -0.75 4.63 4.65 2jydA8 HIS 30 HB2 -0.16 -0.25 0.15 -0.04 3.26 2.96 2jydA8 HIS 30 HB3 -0.28 0.09 -0.11 -0.04 3.20 2.86 2jydA8 HIS 30 HD2 -0.12 0.03 -0.21 -0.04 6.97 6.64 2jydA8 HIS 30 HE1 -0.10 -0.05 -0.36 -0.04 7.75 7.20 2jydA8 ARG 31 H 0.08 0.02 0.18 -0.55 8.46 8.18 2jydA8 ARG 31 HA -0.05 0.23 0.60 -0.75 4.34 4.36 2jydA8 ARG 31 HB2 -0.01 0.20 0.09 -0.04 1.90 2.14 2jydA8 ARG 31 HB3 -0.02 -0.03 -0.16 -0.04 1.80 1.54 2jydA8 ARG 31 HG2 0.01 -0.03 -0.18 -0.04 1.67 1.44 2jydA8 ARG 31 HG3 0.02 -0.11 -0.03 -0.04 1.67 1.51 2jydA8 ARG 31 HD2 -0.00 0.10 -0.09 -0.04 3.22 3.19 2jydA8 ARG 31 HD3 0.00 -0.03 -0.12 -0.04 3.22 3.04 2jydA8 SER 32 H 0.11 -0.01 0.19 -0.55 8.46 8.21 2jydA8 SER 32 HA 0.02 0.33 0.96 -0.75 4.49 5.04 2jydA8 SER 32 HB2 -0.01 -0.13 0.04 -0.04 3.95 3.80 2jydA8 SER 32 HB3 -0.00 0.12 0.14 -0.04 3.93 4.15 2jydA8 LEU 33 H -0.01 0.28 0.16 -0.55 8.37 8.25 2jydA8 LEU 33 HA -0.05 0.07 0.46 -0.75 4.35 4.08 2jydA8 LEU 33 HB2 -0.02 0.03 0.16 -0.04 1.64 1.78 2jydA8 LEU 33 HB3 -0.03 0.07 0.17 -0.04 1.64 1.80 2jydA8 LEU 33 HG -0.01 -0.08 0.00 -0.04 1.64 1.51 2jydA8 LEU 33 HD13 -0.01 0.03 0.00 -0.04 0.93 0.91 2jydA8 LEU 33 HD23 -0.03 0.00 0.07 -0.04 0.89 0.90 2jydA8 SER 34 H -0.08 0.03 -0.87 -0.55 8.46 7.00 2jydA8 SER 34 HA -0.07 0.23 0.69 -0.75 4.49 4.58 2jydA8 SER 34 HB2 -0.06 0.04 -0.05 -0.04 3.95 3.84 2jydA8 SER 34 HB3 -0.04 0.07 0.07 -0.04 3.93 3.98 2jydA8 GLY 35 H -0.35 0.20 -0.14 -0.55 8.43 7.60 2jydA8 GLY 35 HA2 -0.32 0.17 0.77 -0.51 4.01 4.11 2jydA8 GLY 35 HA3 -1.01 0.04 0.29 -0.51 4.01 2.83 2jydA8 CYS 36 H -0.36 0.11 -0.17 -0.55 8.50 7.54 2jydA8 CYS 36 HA -0.42 0.16 0.36 -0.75 4.58 3.93 2jydA8 CYS 36 HB2 -0.12 0.08 0.11 -0.04 2.97 2.99 2jydA8 CYS 36 HB3 -0.05 -0.06 -0.11 -0.04 2.97 2.71 2jydA8 PRO 37 HA -0.03 0.10 0.33 -0.51 4.44 4.33 2jydA8 PRO 37 HB2 0.02 0.09 -0.10 -0.04 2.28 2.25 2jydA8 PRO 37 HB3 0.02 -0.01 -0.49 -0.04 2.02 1.50 2jydA8 PRO 37 HG2 0.06 0.03 -0.06 -0.04 2.03 2.02 2jydA8 PRO 37 HG3 0.09 0.08 -0.21 -0.04 2.03 1.95 2jydA8 PRO 37 HD2 0.11 -0.04 0.06 -0.04 3.68 3.77 2jydA8 PRO 37 HD3 -0.14 0.49 0.07 -0.04 3.65 4.03 2jydA8 ARG 38 H 0.00 0.03 -0.32 -0.55 8.46 7.62 2jydA8 ARG 38 HA 0.00 0.30 0.76 -0.75 4.34 4.64 2jydA8 ARG 38 HB2 0.02 -0.14 0.02 -0.04 1.90 1.76 2jydA8 ARG 38 HB3 0.01 0.09 0.06 -0.04 1.80 1.91 2jydA8 ARG 38 HG2 0.01 0.05 -0.06 -0.04 1.67 1.63 2jydA8 ARG 38 HG3 0.01 0.05 -0.48 -0.04 1.67 1.22 2jydA8 ARG 38 HD2 0.02 -0.11 -0.01 -0.04 3.22 3.09 2jydA8 ARG 38 HD3 0.02 0.05 -0.03 -0.04 3.22 3.21 2jydA8 ALA 39 H -0.02 0.24 -0.45 -0.55 8.40 7.62 2jydA8 ALA 39 HA -0.01 -0.11 0.40 -0.75 4.34 3.87 2jydA8 ALA 39 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 2jydA8 LYS 40 H -0.00 -0.02 0.24 -0.55 8.42 8.08 2jydA8 LYS 40 HA -0.00 -0.03 0.35 -0.75 4.32 3.88 2jydA8 LYS 40 HB2 -0.01 -0.19 0.14 -0.04 1.87 1.77 2jydA8 LYS 40 HB3 -0.00 0.02 0.13 -0.04 1.79 1.89 2jydA8 LYS 40 HG2 -0.01 -0.17 -0.81 -0.04 1.46 0.42 2jydA8 LYS 40 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.42 2jydA8 LYS 40 HD2 -0.01 0.07 0.03 -0.04 1.69 1.74 2jydA8 LYS 40 HD3 -0.01 -0.04 0.08 -0.04 1.68 1.68 2jydA8 LYS 40 HE2 -0.01 -0.15 0.02 -0.04 2.99 2.81 2jydA8 LYS 40 HE3 -0.01 0.10 0.03 -0.04 2.99 3.07 2jydA8 LYS 41 H -0.00 0.10 0.00 -0.55 8.42 7.96 2jydA8 LYS 41 HA -0.00 0.28 0.81 -0.75 4.32 4.65 2jydA8 LYS 41 HB2 -0.00 -0.00 -0.01 -0.04 1.87 1.82 2jydA8 LYS 41 HB3 -0.00 -0.36 0.18 -0.04 1.79 1.56 2jydA8 LYS 41 HG2 -0.00 -0.01 0.00 -0.04 1.46 1.42 2jydA8 LYS 41 HG3 -0.00 0.10 0.03 -0.04 1.46 1.55 2jydA8 LYS 41 HD2 -0.00 0.11 -0.28 -0.04 1.69 1.48 2jydA8 LYS 41 HD3 -0.00 -0.05 -0.14 -0.04 1.68 1.45 2jydA8 LYS 41 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 2jydA8 LYS 41 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2jydA8 SER 42 H -0.00 0.16 0.04 -0.55 8.46 8.11 2jydA8 SER 42 HA -0.00 0.14 0.51 -0.75 4.49 4.38 2jydA8 SER 42 HB2 -0.00 0.01 0.23 -0.04 3.95 4.14 2jydA8 SER 42 HB3 -0.00 0.03 0.14 -0.04 3.93 4.06 2jydA8 GLY 43 H -0.00 0.72 -0.26 -0.55 8.43 8.34 2jydA8 GLY 43 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 2jydA8 GLY 43 HA3 -0.00 0.15 0.54 -0.51 4.01 4.18 2jydA8 LEU 44 H -0.01 0.22 0.12 -0.55 8.37 8.15 2jydA8 LEU 44 HA -0.01 0.15 0.62 -0.75 4.35 4.37 2jydA8 LEU 44 HB2 -0.01 0.03 0.03 -0.04 1.64 1.64 2jydA8 LEU 44 HB3 -0.01 0.06 0.04 -0.04 1.64 1.69 2jydA8 LEU 44 HG -0.01 -0.12 0.13 -0.04 1.64 1.60 2jydA8 LEU 44 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 2jydA8 LEU 44 HD23 -0.01 0.05 0.00 -0.04 0.89 0.89 2jydA8 ARG 45 H -0.01 0.03 -0.27 -0.55 8.46 7.66 2jydA8 ARG 45 HA -0.01 0.26 0.83 -0.75 4.34 4.67 2jydA8 ARG 45 HB2 -0.01 -0.07 -0.02 -0.04 1.90 1.77 2jydA8 ARG 45 HB3 -0.01 0.04 0.12 -0.04 1.80 1.92 2jydA8 ARG 45 HG2 -0.01 0.07 0.01 -0.04 1.67 1.70 2jydA8 ARG 45 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.61 2jydA8 ARG 45 HD2 -0.01 -0.00 0.03 -0.04 3.22 3.20 2jydA8 ARG 45 HD3 -0.00 0.00 0.11 -0.04 3.22 3.29 2jydA8 VAL 46 H -0.01 0.20 -0.50 -0.55 8.24 7.38 2jydA8 VAL 46 HA -0.00 0.19 0.44 -0.75 4.13 4.00 2jydA8 VAL 46 HB -0.00 -0.07 -0.02 -0.04 2.12 1.98 2jydA8 VAL 46 HG13 -0.00 0.07 -0.00 -0.04 0.97 0.99 2jydA8 VAL 46 HG23 -0.00 0.02 0.02 -0.04 0.95 0.94