============================================================================= 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 7.579 11.955 4.620 -99.200 -91.000 HIS 22 0.900 -7.526 2.693 1.253 -99.200 -91.000 TYR 27 0.840 -10.384 5.115 0.231 -99.200 -91.000 HIS 30 0.900 -2.675 1.780 -0.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jydA10 GLY 1 HA2 0.00 0.02 0.16 -0.51 4.01 3.69 2jydA10 GLY 1 HA3 0.00 -0.08 0.23 -0.51 4.01 3.64 2jydA10 SER 2 H 0.00 0.15 0.04 -0.55 8.46 8.10 2jydA10 SER 2 HA 0.01 0.24 0.88 -0.75 4.49 4.86 2jydA10 SER 2 HB2 0.01 0.02 0.19 -0.04 3.95 4.12 2jydA10 SER 2 HB3 0.01 0.05 0.11 -0.04 3.93 4.06 2jydA10 MET 3 H 0.01 0.25 -0.37 -0.55 8.47 7.81 2jydA10 MET 3 HA 0.01 0.22 0.73 -0.75 4.52 4.72 2jydA10 MET 3 HB2 0.00 -0.04 0.01 -0.04 2.15 2.09 2jydA10 MET 3 HB3 0.01 0.02 0.03 -0.04 2.03 2.05 2jydA10 MET 3 HG2 0.01 0.05 0.07 -0.04 2.63 2.71 2jydA10 MET 3 HG3 0.00 -0.01 0.01 -0.04 2.56 2.52 2jydA10 MET 3 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2jydA10 ALA 4 H 0.01 0.12 -0.42 -0.55 8.40 7.57 2jydA10 ALA 4 HA 0.03 0.11 0.77 -0.75 4.34 4.49 2jydA10 ALA 4 HB3 0.02 0.02 0.07 -0.04 1.41 1.47 2jydA10 ALA 5 H 0.07 0.23 0.02 -0.55 8.40 8.17 2jydA10 ALA 5 HA 0.03 0.25 0.87 -0.75 4.34 4.75 2jydA10 ALA 5 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 2jydA10 HIS 6 H 0.11 0.14 -0.35 -0.55 8.41 7.77 2jydA10 HIS 6 HA 0.00 0.28 0.85 -0.75 4.63 5.01 2jydA10 HIS 6 HB2 0.00 -0.06 -0.05 -0.04 3.26 3.12 2jydA10 HIS 6 HB3 0.00 -0.07 0.11 -0.04 3.20 3.20 2jydA10 HIS 6 HD2 0.01 -0.07 0.05 -0.04 6.97 6.91 2jydA10 HIS 6 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 2jydA10 SER 7 H 0.14 0.04 0.07 -0.55 8.46 8.16 2jydA10 SER 7 HA 0.04 -0.04 0.29 -0.75 4.49 4.03 2jydA10 SER 7 HB2 0.03 0.25 0.13 -0.04 3.95 4.32 2jydA10 SER 7 HB3 0.03 -0.09 0.15 -0.04 3.93 3.97 2jydA10 ALA 8 H 0.01 0.08 0.12 -0.55 8.40 8.06 2jydA10 ALA 8 HA -0.01 -0.00 0.35 -0.75 4.34 3.93 2jydA10 ALA 8 HB3 -0.01 0.05 -0.01 -0.04 1.41 1.39 2jydA10 ASP 9 H -0.01 -0.01 -0.23 -0.55 8.40 7.60 2jydA10 ASP 9 HA -0.05 0.33 0.57 -0.75 4.63 4.72 2jydA10 ASP 9 HB2 -0.02 -0.11 -0.06 -0.04 2.71 2.48 2jydA10 ASP 9 HB3 0.00 -0.04 0.13 -0.04 2.70 2.76 2jydA10 LEU 10 H -0.03 0.37 -0.41 -0.55 8.37 7.76 2jydA10 LEU 10 HA -0.02 0.15 0.84 -0.75 4.35 4.56 2jydA10 LEU 10 HB2 -0.02 0.03 0.07 -0.04 1.64 1.68 2jydA10 LEU 10 HB3 -0.02 0.03 0.03 -0.04 1.64 1.64 2jydA10 LEU 10 HG -0.01 -0.14 -0.25 -0.04 1.64 1.19 2jydA10 LEU 10 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 2jydA10 LEU 10 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.82 2jydA10 LYS 11 H -0.04 0.11 0.13 -0.55 8.42 8.07 2jydA10 LYS 11 HA -0.08 0.14 0.97 -0.75 4.32 4.59 2jydA10 LYS 11 HB2 -0.04 -0.08 0.11 -0.04 1.87 1.82 2jydA10 LYS 11 HB3 -0.04 0.16 -0.03 -0.04 1.79 1.84 2jydA10 LYS 11 HG2 -0.05 -0.01 -0.04 -0.04 1.46 1.31 2jydA10 LYS 11 HG3 -0.03 0.01 -0.04 -0.04 1.46 1.35 2jydA10 LYS 11 HD2 -0.09 -0.18 0.05 -0.04 1.69 1.44 2jydA10 LYS 11 HD3 -0.07 0.10 -0.27 -0.04 1.68 1.39 2jydA10 LYS 11 HE2 -0.03 -0.02 -0.39 -0.04 2.99 2.51 2jydA10 LYS 11 HE3 -0.03 0.00 -0.15 -0.04 2.99 2.78 2jydA10 CYS 12 H -0.10 0.09 0.03 -0.55 8.50 7.98 2jydA10 CYS 12 HA -0.00 0.36 0.00 -0.75 4.58 4.18 2jydA10 CYS 12 HB2 0.10 -0.12 -0.24 -0.04 2.97 2.67 2jydA10 CYS 12 HB3 0.11 -0.03 -0.27 -0.04 2.97 2.74 2jydA10 PRO 13 HA -0.02 0.18 0.36 -0.51 4.44 4.45 2jydA10 PRO 13 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.21 2jydA10 PRO 13 HB3 -0.02 0.08 0.11 -0.04 2.02 2.15 2jydA10 PRO 13 HG2 -0.00 -0.03 0.02 -0.04 2.03 1.98 2jydA10 PRO 13 HG3 -0.01 -0.00 0.10 -0.04 2.03 2.08 2jydA10 PRO 13 HD2 0.03 -0.08 -0.07 -0.04 3.68 3.52 2jydA10 PRO 13 HD3 -0.01 0.23 0.20 -0.04 3.65 4.02 2jydA10 THR 14 H 0.01 -0.05 -0.34 -0.55 8.28 7.35 2jydA10 THR 14 HA -0.00 0.13 0.42 -0.75 4.39 4.18 2jydA10 THR 14 HB 0.03 -0.07 -0.01 -0.04 4.32 4.23 2jydA10 THR 14 HG23 0.00 0.01 -0.08 -0.04 1.22 1.12 2jydA10 PRO 15 HA -0.01 0.17 0.40 -0.51 4.44 4.49 2jydA10 PRO 15 HB2 -0.00 0.00 0.01 -0.04 2.28 2.25 2jydA10 PRO 15 HB3 -0.01 0.05 0.09 -0.04 2.02 2.12 2jydA10 PRO 15 HG2 -0.00 -0.00 0.11 -0.04 2.03 2.09 2jydA10 PRO 15 HG3 -0.01 0.16 0.13 -0.04 2.03 2.27 2jydA10 PRO 15 HD2 -0.00 -0.01 0.24 -0.04 3.68 3.86 2jydA10 PRO 15 HD3 -0.00 0.24 0.35 -0.04 3.65 4.19 2jydA10 GLY 16 H -0.00 0.08 -0.07 -0.55 8.43 7.89 2jydA10 GLY 16 HA2 0.00 0.16 0.54 -0.51 4.01 4.21 2jydA10 GLY 16 HA3 0.00 0.00 0.29 -0.51 4.01 3.79 2jydA10 CYS 17 H 0.01 0.07 -0.86 -0.55 8.50 7.17 2jydA10 CYS 17 HA 0.02 0.13 0.52 -0.75 4.58 4.49 2jydA10 CYS 17 HB2 0.04 -0.06 -0.09 -0.04 2.97 2.82 2jydA10 CYS 17 HB3 0.04 0.24 -0.15 -0.04 2.97 3.06 2jydA10 ASP 18 H 0.05 -0.17 0.18 -0.55 8.40 7.91 2jydA10 ASP 18 HA -0.00 0.32 0.87 -0.75 4.63 5.06 2jydA10 ASP 18 HB2 0.00 0.06 0.10 -0.04 2.71 2.83 2jydA10 ASP 18 HB3 0.02 0.04 -0.06 -0.04 2.70 2.65 2jydA10 GLY 19 H 0.01 -0.17 0.16 -0.55 8.43 7.88 2jydA10 GLY 19 HA2 -0.49 -0.07 0.33 -0.51 4.01 3.27 2jydA10 GLY 19 HA3 -0.18 0.27 0.76 -0.51 4.01 4.34 2jydA10 SER 20 H 0.00 -0.00 -0.11 -0.55 8.46 7.80 2jydA10 SER 20 HA 0.01 0.11 1.15 -0.75 4.49 5.01 2jydA10 SER 20 HB2 0.05 -0.02 -0.04 -0.04 3.95 3.89 2jydA10 SER 20 HB3 0.03 0.15 0.19 -0.04 3.93 4.26 2jydA10 GLY 21 H 0.16 0.49 -0.52 -0.55 8.43 8.01 2jydA10 GLY 21 HA2 0.18 0.18 -0.09 -0.51 4.01 3.77 2jydA10 GLY 21 HA3 0.15 0.09 0.30 -0.51 4.01 4.04 2jydA10 HIS 22 H 0.18 0.28 0.18 -0.55 8.41 8.50 2jydA10 HIS 22 HA -0.16 0.59 0.75 -0.75 4.63 5.06 2jydA10 HIS 22 HB2 0.05 -0.19 -0.02 -0.04 3.26 3.07 2jydA10 HIS 22 HB3 -0.11 -0.22 0.00 -0.04 3.20 2.83 2jydA10 HIS 22 HD2 -0.03 0.40 -0.34 -0.04 6.97 6.95 2jydA10 HIS 22 HE1 -0.57 0.04 -0.15 -0.04 7.75 7.02 2jydA10 ILE 23 H -0.17 0.40 -0.12 -0.55 8.25 7.81 2jydA10 ILE 23 HA -0.01 0.14 0.40 -0.75 4.18 3.96 2jydA10 ILE 23 HB -0.12 -0.02 -0.19 -0.04 1.89 1.52 2jydA10 ILE 23 HG12 -0.04 -0.04 0.16 -0.04 1.49 1.53 2jydA10 ILE 23 HG13 -0.05 -0.03 0.01 -0.04 1.21 1.10 2jydA10 ILE 23 HG23 -0.04 0.00 -0.16 -0.04 0.93 0.69 2jydA10 ILE 23 HD13 -0.01 0.03 0.09 -0.04 0.88 0.94 2jydA10 THR 24 H 0.04 -0.07 -0.40 -0.55 8.28 7.31 2jydA10 THR 24 HA 0.05 0.10 0.27 -0.75 4.39 4.06 2jydA10 THR 24 HB 0.19 -0.32 -0.01 -0.04 4.32 4.14 2jydA10 THR 24 HG23 0.14 0.05 -0.11 -0.04 1.22 1.25 2jydA10 GLY 25 H 0.14 -0.02 -0.15 -0.55 8.43 7.85 2jydA10 GLY 25 HA2 0.08 0.05 0.36 -0.51 4.01 3.98 2jydA10 GLY 25 HA3 0.05 0.23 0.71 -0.51 4.01 4.50 2jydA10 ASN 26 H 0.18 -0.11 -0.04 -0.55 8.53 8.02 2jydA10 ASN 26 HA 0.02 0.28 0.84 -0.75 4.76 5.15 2jydA10 ASN 26 HB2 0.16 -0.08 -0.11 -0.04 2.88 2.81 2jydA10 ASN 26 HB3 -0.02 -0.00 0.09 -0.04 2.79 2.82 2jydA10 ASN 26 HD21 0.07 -0.06 -0.15 -0.04 7.03 6.85 2jydA10 ASN 26 HD22 0.03 0.03 -0.09 -0.04 7.74 7.67 2jydA10 TYR 27 H 0.19 0.01 0.06 -0.55 8.29 8.00 2jydA10 TYR 27 HA -0.09 0.28 0.94 -0.75 4.56 4.94 2jydA10 TYR 27 HB2 -0.27 -0.10 -0.19 -0.04 3.06 2.45 2jydA10 TYR 27 HB3 -0.17 0.02 0.01 -0.04 2.98 2.80 2jydA10 TYR 27 HD2 -0.23 -0.10 -0.17 -0.04 7.15 6.61 2jydA10 TYR 27 HE2 -0.11 0.01 -0.04 -0.04 6.85 6.67 2jydA10 ALA 28 H 0.08 0.15 0.20 -0.55 8.40 8.29 2jydA10 ALA 28 HA 0.07 0.22 0.87 -0.75 4.34 4.75 2jydA10 ALA 28 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 2jydA10 SER 29 H 0.18 0.12 0.21 -0.55 8.46 8.42 2jydA10 SER 29 HA 0.16 -0.09 0.68 -0.75 4.49 4.49 2jydA10 SER 29 HB2 0.02 0.16 0.15 -0.04 3.95 4.24 2jydA10 SER 29 HB3 0.02 0.10 0.26 -0.04 3.93 4.27 2jydA10 HIS 30 H -0.14 0.72 0.34 -0.55 8.41 8.78 2jydA10 HIS 30 HA 0.11 0.08 0.57 -0.75 4.63 4.64 2jydA10 HIS 30 HB2 0.04 -0.24 0.19 -0.04 3.26 3.22 2jydA10 HIS 30 HB3 0.26 0.11 -0.10 -0.04 3.20 3.43 2jydA10 HIS 30 HD2 -0.06 0.13 -0.08 -0.04 6.97 6.93 2jydA10 HIS 30 HE1 -0.01 0.02 -0.19 -0.04 7.75 7.53 2jydA10 ARG 31 H 0.15 -0.07 0.21 -0.55 8.46 8.20 2jydA10 ARG 31 HA -0.05 0.32 0.63 -0.75 4.34 4.49 2jydA10 ARG 31 HB2 0.03 -0.10 -0.09 -0.04 1.90 1.70 2jydA10 ARG 31 HB3 -0.01 0.32 -0.14 -0.04 1.80 1.93 2jydA10 ARG 31 HG2 0.04 -0.27 -0.61 -0.04 1.67 0.79 2jydA10 ARG 31 HG3 0.04 -0.06 -0.07 -0.04 1.67 1.54 2jydA10 ARG 31 HD2 0.02 -0.11 -0.03 -0.04 3.22 3.05 2jydA10 ARG 31 HD3 -0.00 0.30 0.21 -0.04 3.22 3.70 2jydA10 SER 32 H 0.14 -0.10 0.22 -0.55 8.46 8.16 2jydA10 SER 32 HA 0.02 0.31 0.86 -0.75 4.49 4.93 2jydA10 SER 32 HB2 0.02 -0.01 -0.05 -0.04 3.95 3.87 2jydA10 SER 32 HB3 0.02 0.14 0.07 -0.04 3.93 4.12 2jydA10 LEU 33 H -0.00 0.28 0.11 -0.55 8.37 8.21 2jydA10 LEU 33 HA -0.06 0.03 0.52 -0.75 4.35 4.09 2jydA10 LEU 33 HB2 -0.02 0.05 0.19 -0.04 1.64 1.82 2jydA10 LEU 33 HB3 -0.04 0.05 0.25 -0.04 1.64 1.86 2jydA10 LEU 33 HG -0.01 -0.06 0.03 -0.04 1.64 1.55 2jydA10 LEU 33 HD13 -0.02 0.05 0.02 -0.04 0.93 0.94 2jydA10 LEU 33 HD23 -0.05 0.01 0.03 -0.04 0.89 0.83 2jydA10 SER 34 H -0.10 0.51 -0.50 -0.55 8.46 7.82 2jydA10 SER 34 HA -0.09 0.21 0.67 -0.75 4.49 4.53 2jydA10 SER 34 HB2 -0.10 0.03 -0.06 -0.04 3.95 3.78 2jydA10 SER 34 HB3 -0.02 0.07 0.04 -0.04 3.93 3.97 2jydA10 GLY 35 H -0.55 0.10 0.02 -0.55 8.43 7.46 2jydA10 GLY 35 HA2 -0.40 0.16 0.38 -0.51 4.01 3.65 2jydA10 GLY 35 HA3 -1.09 0.03 0.36 -0.51 4.01 2.79 2jydA10 CYS 36 H -0.37 0.12 -0.01 -0.55 8.50 7.69 2jydA10 CYS 36 HA -0.53 0.17 0.38 -0.75 4.58 3.84 2jydA10 CYS 36 HB2 -0.13 -0.01 0.05 -0.04 2.97 2.84 2jydA10 CYS 36 HB3 -0.05 0.05 -0.22 -0.04 2.97 2.70 2jydA10 PRO 37 HA -0.05 0.07 0.37 -0.51 4.44 4.31 2jydA10 PRO 37 HB2 0.02 0.11 -0.10 -0.04 2.28 2.28 2jydA10 PRO 37 HB3 0.01 -0.09 -0.91 -0.04 2.02 1.00 2jydA10 PRO 37 HG2 0.07 0.04 -0.02 -0.04 2.03 2.08 2jydA10 PRO 37 HG3 0.10 0.06 -0.21 -0.04 2.03 1.95 2jydA10 PRO 37 HD2 0.11 -0.05 0.12 -0.04 3.68 3.82 2jydA10 PRO 37 HD3 -0.22 0.38 0.04 -0.04 3.65 3.81 2jydA10 ARG 38 H -0.00 -0.01 -0.44 -0.55 8.46 7.46 2jydA10 ARG 38 HA 0.00 0.26 0.58 -0.75 4.34 4.43 2jydA10 ARG 38 HB2 0.04 -0.27 0.08 -0.04 1.90 1.70 2jydA10 ARG 38 HB3 0.01 0.21 0.07 -0.04 1.80 2.05 2jydA10 ARG 38 HG2 0.02 0.16 0.01 -0.04 1.67 1.81 2jydA10 ARG 38 HG3 0.01 0.09 -0.04 -0.04 1.67 1.70 2jydA10 ARG 38 HD2 0.06 -0.17 0.00 -0.04 3.22 3.07 2jydA10 ARG 38 HD3 0.03 0.02 -0.03 -0.04 3.22 3.20 2jydA10 ALA 39 H -0.03 0.20 -1.07 -0.55 8.40 6.95 2jydA10 ALA 39 HA -0.04 -0.14 0.23 -0.75 4.34 3.64 2jydA10 ALA 39 HB3 -0.04 0.08 -0.12 -0.04 1.41 1.29 2jydA10 LYS 40 H -0.02 0.01 0.16 -0.55 8.42 8.02 2jydA10 LYS 40 HA -0.01 0.09 0.37 -0.75 4.32 4.01 2jydA10 LYS 40 HB2 -0.01 -0.05 -0.01 -0.04 1.87 1.76 2jydA10 LYS 40 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 2jydA10 LYS 40 HG2 -0.02 -0.03 0.13 -0.04 1.46 1.51 2jydA10 LYS 40 HG3 -0.02 -0.07 0.21 -0.04 1.46 1.53 2jydA10 LYS 40 HD2 -0.02 0.13 -0.00 -0.04 1.69 1.76 2jydA10 LYS 40 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2jydA10 LYS 40 HE2 -0.01 0.01 0.05 -0.04 2.99 2.99 2jydA10 LYS 40 HE3 -0.01 -0.07 0.06 -0.04 2.99 2.93 2jydA10 LYS 41 H -0.02 0.36 -0.26 -0.55 8.42 7.95 2jydA10 LYS 41 HA -0.01 0.21 0.45 -0.75 4.32 4.22 2jydA10 LYS 41 HB2 -0.01 -0.04 -0.33 -0.04 1.87 1.45 2jydA10 LYS 41 HB3 -0.01 -0.51 0.15 -0.04 1.79 1.37 2jydA10 LYS 41 HG2 -0.01 0.14 0.17 -0.04 1.46 1.72 2jydA10 LYS 41 HG3 -0.01 -0.00 -0.02 -0.04 1.46 1.39 2jydA10 LYS 41 HD2 -0.01 -0.11 0.03 -0.04 1.69 1.56 2jydA10 LYS 41 HD3 -0.01 0.03 0.00 -0.04 1.68 1.67 2jydA10 LYS 41 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.94 2jydA10 LYS 41 HE3 -0.00 0.04 0.00 -0.04 2.99 2.99 2jydA10 SER 42 H -0.01 0.14 -0.02 -0.55 8.46 8.02 2jydA10 SER 42 HA -0.01 0.15 0.53 -0.75 4.49 4.41 2jydA10 SER 42 HB2 -0.01 -0.01 0.21 -0.04 3.95 4.10 2jydA10 SER 42 HB3 -0.01 0.04 0.12 -0.04 3.93 4.05 2jydA10 GLY 43 H -0.02 0.74 -0.25 -0.55 8.43 8.35 2jydA10 GLY 43 HA2 -0.03 0.06 0.23 -0.51 4.01 3.76 2jydA10 GLY 43 HA3 -0.03 0.23 0.80 -0.51 4.01 4.50 2jydA10 LEU 44 H -0.04 0.21 0.09 -0.55 8.37 8.08 2jydA10 LEU 44 HA -0.04 0.05 0.88 -0.75 4.35 4.49 2jydA10 LEU 44 HB2 -0.05 0.07 0.03 -0.04 1.64 1.64 2jydA10 LEU 44 HB3 -0.07 -0.03 0.07 -0.04 1.64 1.58 2jydA10 LEU 44 HG -0.07 -0.08 0.08 -0.04 1.64 1.53 2jydA10 LEU 44 HD13 -0.08 0.03 -0.10 -0.04 0.93 0.75 2jydA10 LEU 44 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.59 2jydA10 ARG 45 H -0.03 0.04 -0.17 -0.55 8.46 7.75 2jydA10 ARG 45 HA -0.02 0.21 0.79 -0.75 4.34 4.57 2jydA10 ARG 45 HB2 -0.02 -0.08 -0.07 -0.04 1.90 1.68 2jydA10 ARG 45 HB3 -0.02 0.03 0.18 -0.04 1.80 1.96 2jydA10 ARG 45 HG2 -0.01 0.07 0.08 -0.04 1.67 1.77 2jydA10 ARG 45 HG3 -0.02 -0.02 -0.01 -0.04 1.67 1.58 2jydA10 ARG 45 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 2jydA10 ARG 45 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 2jydA10 VAL 46 H -0.01 0.17 -0.22 -0.55 8.24 7.63 2jydA10 VAL 46 HA -0.01 0.28 0.67 -0.75 4.13 4.31 2jydA10 VAL 46 HB -0.01 0.03 -0.03 -0.04 2.12 2.07 2jydA10 VAL 46 HG13 -0.01 0.11 -0.07 -0.04 0.97 0.95 2jydA10 VAL 46 HG23 -0.01 -0.01 -0.37 -0.04 0.95 0.51