============================================================================= 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 -5.401 16.302 -7.938 -99.200 -91.000 HIS 22 0.900 -7.446 2.696 0.919 -99.200 -91.000 TYR 27 0.840 -10.513 5.502 0.309 -99.200 -91.000 HIS 30 0.900 -2.499 1.551 -1.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jydA15 GLY 1 HA2 0.00 0.00 0.16 -0.51 4.01 3.66 2jydA15 GLY 1 HA3 0.01 -0.05 0.15 -0.51 4.01 3.60 2jydA15 SER 2 H 0.01 0.19 -0.00 -0.55 8.46 8.12 2jydA15 SER 2 HA 0.01 0.17 0.90 -0.75 4.49 4.81 2jydA15 SER 2 HB2 0.02 0.04 0.12 -0.04 3.95 4.09 2jydA15 SER 2 HB3 0.02 -0.00 -0.04 -0.04 3.93 3.86 2jydA15 MET 3 H 0.01 0.25 -0.05 -0.55 8.47 8.14 2jydA15 MET 3 HA 0.01 0.12 0.52 -0.75 4.52 4.42 2jydA15 MET 3 HB2 0.01 0.03 0.13 -0.04 2.15 2.28 2jydA15 MET 3 HB3 0.01 -0.00 0.22 -0.04 2.03 2.21 2jydA15 MET 3 HG2 0.01 -0.01 0.01 -0.04 2.63 2.60 2jydA15 MET 3 HG3 0.01 0.01 -0.11 -0.04 2.56 2.43 2jydA15 MET 3 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2jydA15 ALA 4 H 0.02 0.57 -0.52 -0.55 8.40 7.92 2jydA15 ALA 4 HA 0.02 0.07 0.58 -0.75 4.34 4.26 2jydA15 ALA 4 HB3 0.01 0.01 -0.10 -0.04 1.41 1.29 2jydA15 ALA 5 H 0.04 0.16 0.03 -0.55 8.40 8.08 2jydA15 ALA 5 HA 0.06 0.13 0.48 -0.75 4.34 4.26 2jydA15 ALA 5 HB3 0.05 0.00 0.10 -0.04 1.41 1.52 2jydA15 HIS 6 H 0.11 0.04 -0.03 -0.55 8.41 7.99 2jydA15 HIS 6 HA 0.01 0.29 0.82 -0.75 4.63 5.00 2jydA15 HIS 6 HB2 0.01 -0.05 -0.08 -0.04 3.26 3.10 2jydA15 HIS 6 HB3 0.01 -0.01 0.06 -0.04 3.20 3.21 2jydA15 HIS 6 HD2 0.01 0.07 0.01 -0.04 6.97 7.02 2jydA15 HIS 6 HE1 0.01 -0.01 0.00 -0.04 7.75 7.70 2jydA15 SER 7 H 0.02 0.01 -0.37 -0.55 8.46 7.58 2jydA15 SER 7 HA -0.00 0.09 0.52 -0.75 4.49 4.34 2jydA15 SER 7 HB2 -0.01 0.11 -0.02 -0.04 3.95 3.99 2jydA15 SER 7 HB3 -0.00 0.02 0.11 -0.04 3.93 4.01 2jydA15 ALA 8 H -0.02 0.06 0.10 -0.55 8.40 7.99 2jydA15 ALA 8 HA -0.06 0.17 0.50 -0.75 4.34 4.20 2jydA15 ALA 8 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 2jydA15 ASP 9 H -0.03 0.14 0.09 -0.55 8.40 8.05 2jydA15 ASP 9 HA -0.05 0.07 0.50 -0.75 4.63 4.39 2jydA15 ASP 9 HB2 -0.04 0.02 0.13 -0.04 2.71 2.78 2jydA15 ASP 9 HB3 -0.03 0.02 0.23 -0.04 2.70 2.88 2jydA15 LEU 10 H -0.04 0.32 0.24 -0.55 8.37 8.35 2jydA15 LEU 10 HA -0.03 0.13 0.66 -0.75 4.35 4.36 2jydA15 LEU 10 HB2 -0.02 0.04 0.15 -0.04 1.64 1.77 2jydA15 LEU 10 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.54 2jydA15 LEU 10 HG -0.04 -0.08 0.05 -0.04 1.64 1.53 2jydA15 LEU 10 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.82 2jydA15 LEU 10 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.79 2jydA15 LYS 11 H -0.07 -0.12 -0.38 -0.55 8.42 7.30 2jydA15 LYS 11 HA -0.12 -0.09 0.37 -0.75 4.32 3.73 2jydA15 LYS 11 HB2 -0.04 0.04 -0.40 -0.04 1.87 1.42 2jydA15 LYS 11 HB3 -0.04 0.16 -0.02 -0.04 1.79 1.84 2jydA15 LYS 11 HG2 -0.05 -0.06 -0.04 -0.04 1.46 1.27 2jydA15 LYS 11 HG3 -0.04 0.02 -0.06 -0.04 1.46 1.35 2jydA15 LYS 11 HD2 -0.11 -0.27 0.01 -0.04 1.69 1.28 2jydA15 LYS 11 HD3 -0.06 0.14 -0.19 -0.04 1.68 1.54 2jydA15 LYS 11 HE2 -0.02 0.20 -0.18 -0.04 2.99 2.94 2jydA15 LYS 11 HE3 -0.03 -0.00 -0.08 -0.04 2.99 2.83 2jydA15 CYS 12 H -0.18 0.03 0.03 -0.55 8.50 7.83 2jydA15 CYS 12 HA -0.06 0.28 0.01 -0.75 4.58 4.06 2jydA15 CYS 12 HB2 0.02 -0.08 -0.25 -0.04 2.97 2.62 2jydA15 CYS 12 HB3 -0.20 -0.07 -0.18 -0.04 2.97 2.47 2jydA15 PRO 13 HA -0.01 0.17 0.34 -0.51 4.44 4.42 2jydA15 PRO 13 HB2 -0.00 0.02 -0.06 -0.04 2.28 2.20 2jydA15 PRO 13 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 2jydA15 PRO 13 HG2 0.00 -0.05 0.02 -0.04 2.03 1.96 2jydA15 PRO 13 HG3 -0.00 0.03 0.11 -0.04 2.03 2.13 2jydA15 PRO 13 HD2 0.00 -0.11 -0.04 -0.04 3.68 3.49 2jydA15 PRO 13 HD3 -0.01 0.28 0.16 -0.04 3.65 4.04 2jydA15 THR 14 H 0.01 -0.06 -0.44 -0.55 8.28 7.24 2jydA15 THR 14 HA 0.00 0.10 0.40 -0.75 4.39 4.13 2jydA15 THR 14 HB 0.04 -0.03 -0.03 -0.04 4.32 4.26 2jydA15 THR 14 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.16 2jydA15 PRO 15 HA -0.01 0.19 0.41 -0.51 4.44 4.52 2jydA15 PRO 15 HB2 -0.00 -0.06 0.06 -0.04 2.28 2.23 2jydA15 PRO 15 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 2jydA15 PRO 15 HG2 -0.00 -0.01 0.11 -0.04 2.03 2.09 2jydA15 PRO 15 HG3 -0.00 0.16 0.13 -0.04 2.03 2.28 2jydA15 PRO 15 HD2 -0.00 -0.06 0.23 -0.04 3.68 3.81 2jydA15 PRO 15 HD3 -0.00 0.27 0.33 -0.04 3.65 4.21 2jydA15 GLY 16 H 0.00 0.05 -0.02 -0.55 8.43 7.92 2jydA15 GLY 16 HA2 0.00 0.17 0.47 -0.51 4.01 4.14 2jydA15 GLY 16 HA3 0.00 -0.05 0.29 -0.51 4.01 3.75 2jydA15 CYS 17 H 0.01 0.09 -0.90 -0.55 8.50 7.15 2jydA15 CYS 17 HA 0.03 0.07 0.46 -0.75 4.58 4.38 2jydA15 CYS 17 HB2 0.04 -0.05 -0.12 -0.04 2.97 2.81 2jydA15 CYS 17 HB3 0.04 0.12 -0.25 -0.04 2.97 2.83 2jydA15 ASP 18 H 0.06 -0.06 0.13 -0.55 8.40 7.98 2jydA15 ASP 18 HA 0.01 0.29 0.70 -0.75 4.63 4.88 2jydA15 ASP 18 HB2 0.02 0.08 0.10 -0.04 2.71 2.87 2jydA15 ASP 18 HB3 0.03 0.04 0.08 -0.04 2.70 2.81 2jydA15 GLY 19 H 0.13 -0.07 0.03 -0.55 8.43 7.97 2jydA15 GLY 19 HA2 -0.33 -0.04 0.34 -0.51 4.01 3.46 2jydA15 GLY 19 HA3 -0.12 0.28 0.78 -0.51 4.01 4.44 2jydA15 SER 20 H 0.07 0.08 -0.33 -0.55 8.46 7.74 2jydA15 SER 20 HA 0.09 0.12 1.06 -0.75 4.49 5.01 2jydA15 SER 20 HB2 0.05 0.02 0.26 -0.04 3.95 4.23 2jydA15 SER 20 HB3 0.04 0.04 0.11 -0.04 3.93 4.08 2jydA15 GLY 21 H 0.35 0.16 -0.09 -0.55 8.43 8.30 2jydA15 GLY 21 HA2 0.16 0.15 -0.03 -0.51 4.01 3.78 2jydA15 GLY 21 HA3 0.10 0.12 0.50 -0.51 4.01 4.23 2jydA15 HIS 22 H 0.14 0.34 0.12 -0.55 8.41 8.46 2jydA15 HIS 22 HA -0.19 0.56 0.72 -0.75 4.63 4.96 2jydA15 HIS 22 HB2 0.12 -0.10 -0.02 -0.04 3.26 3.22 2jydA15 HIS 22 HB3 0.02 -0.22 -0.03 -0.04 3.20 2.93 2jydA15 HIS 22 HD2 -0.02 0.10 -0.45 -0.04 6.97 6.55 2jydA15 HIS 22 HE1 -0.49 0.01 -0.06 -0.04 7.75 7.17 2jydA15 ILE 23 H -0.10 0.21 -0.19 -0.55 8.25 7.62 2jydA15 ILE 23 HA 0.00 0.16 0.41 -0.75 4.18 3.99 2jydA15 ILE 23 HB -0.07 0.01 -0.05 -0.04 1.89 1.73 2jydA15 ILE 23 HG12 -0.03 -0.02 0.11 -0.04 1.49 1.50 2jydA15 ILE 23 HG13 -0.03 0.04 0.04 -0.04 1.21 1.21 2jydA15 ILE 23 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 2jydA15 ILE 23 HD13 -0.00 0.01 0.06 -0.04 0.88 0.90 2jydA15 THR 24 H 0.11 -0.03 -0.26 -0.55 8.28 7.56 2jydA15 THR 24 HA 0.06 0.17 0.36 -0.75 4.39 4.22 2jydA15 THR 24 HB 0.13 0.01 0.06 -0.04 4.32 4.48 2jydA15 THR 24 HG23 0.28 -0.09 -0.12 -0.04 1.22 1.25 2jydA15 GLY 25 H 0.11 0.20 -0.59 -0.55 8.43 7.61 2jydA15 GLY 25 HA2 0.06 0.07 0.32 -0.51 4.01 3.95 2jydA15 GLY 25 HA3 0.04 0.14 0.42 -0.51 4.01 4.10 2jydA15 ASN 26 H 0.13 -0.10 -0.25 -0.55 8.53 7.76 2jydA15 ASN 26 HA -0.07 0.27 0.86 -0.75 4.76 5.06 2jydA15 ASN 26 HB2 0.04 -0.10 -0.12 -0.04 2.88 2.66 2jydA15 ASN 26 HB3 -0.29 -0.01 0.03 -0.04 2.79 2.49 2jydA15 ASN 26 HD21 0.04 -0.08 -0.10 -0.04 7.03 6.84 2jydA15 ASN 26 HD22 -0.00 0.00 -0.05 -0.04 7.74 7.65 2jydA15 TYR 27 H 0.11 -0.03 0.02 -0.55 8.29 7.84 2jydA15 TYR 27 HA -0.10 0.27 0.91 -0.75 4.56 4.88 2jydA15 TYR 27 HB2 -0.49 -0.09 -0.08 -0.04 3.06 2.36 2jydA15 TYR 27 HB3 -0.22 0.04 0.11 -0.04 2.98 2.86 2jydA15 TYR 27 HD2 -0.26 -0.11 -0.06 -0.04 7.15 6.67 2jydA15 TYR 27 HE2 -0.09 0.01 -0.04 -0.04 6.85 6.69 2jydA15 ALA 28 H 0.13 0.12 0.17 -0.55 8.40 8.27 2jydA15 ALA 28 HA 0.07 0.23 0.82 -0.75 4.34 4.71 2jydA15 ALA 28 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 2jydA15 SER 29 H 0.17 0.07 0.16 -0.55 8.46 8.32 2jydA15 SER 29 HA 0.21 -0.09 0.71 -0.75 4.49 4.57 2jydA15 SER 29 HB2 0.05 0.06 0.16 -0.04 3.95 4.17 2jydA15 SER 29 HB3 0.06 0.09 0.11 -0.04 3.93 4.16 2jydA15 HIS 30 H 0.04 0.63 0.41 -0.55 8.41 8.95 2jydA15 HIS 30 HA 0.07 0.10 0.51 -0.75 4.63 4.55 2jydA15 HIS 30 HB2 -0.03 -0.17 0.19 -0.04 3.26 3.21 2jydA15 HIS 30 HB3 0.16 0.19 -0.14 -0.04 3.20 3.36 2jydA15 HIS 30 HD2 -0.12 0.12 -0.05 -0.04 6.97 6.88 2jydA15 HIS 30 HE1 -0.03 -0.27 -0.06 -0.04 7.75 7.34 2jydA15 ARG 31 H 0.04 0.10 0.17 -0.55 8.46 8.22 2jydA15 ARG 31 HA -0.20 0.08 0.61 -0.75 4.34 4.07 2jydA15 ARG 31 HB2 -0.05 0.07 0.05 -0.04 1.90 1.93 2jydA15 ARG 31 HB3 -0.08 -0.01 -0.03 -0.04 1.80 1.64 2jydA15 ARG 31 HG2 -0.00 -0.14 -0.15 -0.04 1.67 1.34 2jydA15 ARG 31 HG3 -0.01 -0.00 -0.14 -0.04 1.67 1.48 2jydA15 ARG 31 HD2 -0.01 0.02 -0.15 -0.04 3.22 3.05 2jydA15 ARG 31 HD3 -0.03 0.08 -0.11 -0.04 3.22 3.12 2jydA15 SER 32 H 0.07 0.07 0.18 -0.55 8.46 8.24 2jydA15 SER 32 HA 0.00 0.26 0.78 -0.75 4.49 4.78 2jydA15 SER 32 HB2 0.01 0.10 -0.12 -0.04 3.95 3.89 2jydA15 SER 32 HB3 0.00 0.15 0.08 -0.04 3.93 4.12 2jydA15 LEU 33 H 0.00 0.29 0.11 -0.55 8.37 8.22 2jydA15 LEU 33 HA -0.01 0.00 0.52 -0.75 4.35 4.12 2jydA15 LEU 33 HB2 -0.01 0.05 0.21 -0.04 1.64 1.86 2jydA15 LEU 33 HB3 -0.02 0.08 0.24 -0.04 1.64 1.91 2jydA15 LEU 33 HG 0.00 -0.11 -0.00 -0.04 1.64 1.49 2jydA15 LEU 33 HD13 -0.01 0.03 0.00 -0.04 0.93 0.92 2jydA15 LEU 33 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 2jydA15 SER 34 H -0.07 0.32 0.12 -0.55 8.46 8.28 2jydA15 SER 34 HA -0.05 0.26 0.85 -0.75 4.49 4.79 2jydA15 SER 34 HB2 -0.05 -0.05 -0.05 -0.04 3.95 3.76 2jydA15 SER 34 HB3 -0.03 0.05 -0.01 -0.04 3.93 3.91 2jydA15 GLY 35 H -0.34 0.11 0.13 -0.55 8.43 7.77 2jydA15 GLY 35 HA2 -0.32 0.25 0.83 -0.51 4.01 4.27 2jydA15 GLY 35 HA3 -1.21 0.02 0.39 -0.51 4.01 2.71 2jydA15 CYS 36 H -0.28 0.19 -0.09 -0.55 8.50 7.78 2jydA15 CYS 36 HA -0.65 0.17 0.51 -0.75 4.58 3.86 2jydA15 CYS 36 HB2 -0.11 0.06 0.08 -0.04 2.97 2.96 2jydA15 CYS 36 HB3 -0.06 -0.03 -0.19 -0.04 2.97 2.64 2jydA15 PRO 37 HA -0.07 0.11 0.36 -0.51 4.44 4.34 2jydA15 PRO 37 HB2 -0.01 0.12 -0.15 -0.04 2.28 2.21 2jydA15 PRO 37 HB3 -0.03 -0.02 -0.37 -0.04 2.02 1.55 2jydA15 PRO 37 HG2 0.02 -0.02 -0.12 -0.04 2.03 1.87 2jydA15 PRO 37 HG3 0.01 0.04 -0.43 -0.04 2.03 1.60 2jydA15 PRO 37 HD2 -0.13 -0.06 0.11 -0.04 3.68 3.56 2jydA15 PRO 37 HD3 -0.59 0.60 0.11 -0.04 3.65 3.73 2jydA15 ARG 38 H -0.03 0.02 -0.30 -0.55 8.46 7.60 2jydA15 ARG 38 HA -0.01 0.31 0.77 -0.75 4.34 4.66 2jydA15 ARG 38 HB2 0.02 -0.09 0.11 -0.04 1.90 1.90 2jydA15 ARG 38 HB3 0.01 0.17 0.08 -0.04 1.80 2.01 2jydA15 ARG 38 HG2 0.01 -0.02 -0.33 -0.04 1.67 1.29 2jydA15 ARG 38 HG3 0.04 -0.38 0.06 -0.04 1.67 1.34 2jydA15 ARG 38 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 2jydA15 ARG 38 HD3 0.01 0.11 -0.01 -0.04 3.22 3.28 2jydA15 ALA 39 H -0.04 0.26 -0.70 -0.55 8.40 7.38 2jydA15 ALA 39 HA -0.02 -0.11 0.32 -0.75 4.34 3.77 2jydA15 ALA 39 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 2jydA15 LYS 40 H -0.01 0.07 0.23 -0.55 8.42 8.15 2jydA15 LYS 40 HA -0.00 -0.06 0.30 -0.75 4.32 3.80 2jydA15 LYS 40 HB2 -0.01 0.24 -0.18 -0.04 1.87 1.88 2jydA15 LYS 40 HB3 -0.01 -0.15 0.24 -0.04 1.79 1.83 2jydA15 LYS 40 HG2 -0.01 0.06 -0.01 -0.04 1.46 1.47 2jydA15 LYS 40 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.40 2jydA15 LYS 40 HD2 -0.01 -0.03 -0.44 -0.04 1.69 1.16 2jydA15 LYS 40 HD3 -0.01 0.06 -0.10 -0.04 1.68 1.59 2jydA15 LYS 40 HE2 -0.01 0.06 -0.05 -0.04 2.99 2.95 2jydA15 LYS 40 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2jydA15 LYS 41 H -0.00 0.25 0.18 -0.55 8.42 8.29 2jydA15 LYS 41 HA -0.00 0.18 0.34 -0.75 4.32 4.08 2jydA15 LYS 41 HB2 -0.00 -0.01 -0.53 -0.04 1.87 1.29 2jydA15 LYS 41 HB3 -0.00 -0.13 -0.36 -0.04 1.79 1.26 2jydA15 LYS 41 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.37 2jydA15 LYS 41 HG3 -0.00 0.00 0.11 -0.04 1.46 1.53 2jydA15 LYS 41 HD2 -0.00 0.05 -0.12 -0.04 1.69 1.58 2jydA15 LYS 41 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 2jydA15 LYS 41 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.91 2jydA15 LYS 41 HE3 -0.00 -0.07 0.01 -0.04 2.99 2.89 2jydA15 SER 42 H -0.00 0.17 0.06 -0.55 8.46 8.15 2jydA15 SER 42 HA -0.00 0.12 0.44 -0.75 4.49 4.29 2jydA15 SER 42 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 2jydA15 SER 42 HB3 -0.00 0.04 0.11 -0.04 3.93 4.04 2jydA15 GLY 43 H -0.00 0.06 -0.25 -0.55 8.43 7.69 2jydA15 GLY 43 HA2 -0.00 0.27 0.86 -0.51 4.01 4.63 2jydA15 GLY 43 HA3 -0.00 0.02 0.29 -0.51 4.01 3.80 2jydA15 LEU 44 H -0.00 0.39 -0.37 -0.55 8.37 7.84 2jydA15 LEU 44 HA -0.00 -0.01 0.33 -0.75 4.35 3.91 2jydA15 LEU 44 HB2 -0.00 0.01 -0.01 -0.04 1.64 1.59 2jydA15 LEU 44 HB3 -0.00 -0.27 0.15 -0.04 1.64 1.47 2jydA15 LEU 44 HG -0.00 -0.00 0.10 -0.04 1.64 1.69 2jydA15 LEU 44 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 2jydA15 LEU 44 HD23 -0.00 0.03 0.09 -0.04 0.89 0.96 2jydA15 ARG 45 H -0.00 0.12 0.14 -0.55 8.46 8.17 2jydA15 ARG 45 HA -0.00 0.02 0.29 -0.75 4.34 3.89 2jydA15 ARG 45 HB2 -0.00 -0.06 -0.46 -0.04 1.90 1.34 2jydA15 ARG 45 HB3 -0.00 0.06 0.18 -0.04 1.80 1.99 2jydA15 ARG 45 HG2 -0.00 0.03 0.08 -0.04 1.67 1.74 2jydA15 ARG 45 HG3 -0.00 -0.08 0.03 -0.04 1.67 1.58 2jydA15 ARG 45 HD2 -0.00 0.01 0.03 -0.04 3.22 3.22 2jydA15 ARG 45 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 2jydA15 VAL 46 H -0.00 0.29 -0.47 -0.55 8.24 7.51 2jydA15 VAL 46 HA -0.00 0.24 0.69 -0.75 4.13 4.30 2jydA15 VAL 46 HB -0.00 0.04 -0.03 -0.04 2.12 2.09 2jydA15 VAL 46 HG13 -0.00 -0.01 -0.00 -0.04 0.97 0.92 2jydA15 VAL 46 HG23 -0.00 -0.01 -0.36 -0.04 0.95 0.54