============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 7 0.900 -3.656 1.719 3.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a4tB1 ASN 1 HA 0.00 -0.03 0.19 -0.75 4.76 4.16 1a4tB1 ASN 1 HB2 0.00 0.04 0.03 -0.04 2.88 2.91 1a4tB1 ASN 1 HB3 0.00 -0.04 -0.08 -0.04 2.79 2.63 1a4tB1 ASN 1 HD21 0.01 -0.05 -0.42 -0.04 7.03 6.53 1a4tB1 ASN 1 HD22 0.01 0.06 -0.07 -0.04 7.74 7.69 1a4tB1 ALA 2 H 0.01 0.18 0.04 -0.55 8.40 8.08 1a4tB1 ALA 2 HA 0.01 0.02 0.64 -0.75 4.34 4.26 1a4tB1 ALA 2 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 1a4tB1 LYS 3 H 0.01 0.34 0.17 -0.55 8.42 8.38 1a4tB1 LYS 3 HA 0.03 0.19 0.74 -0.75 4.32 4.53 1a4tB1 LYS 3 HB2 -0.01 -0.01 0.15 -0.04 1.87 1.96 1a4tB1 LYS 3 HB3 0.00 0.03 0.02 -0.04 1.79 1.80 1a4tB1 LYS 3 HG2 0.00 0.05 -0.18 -0.04 1.46 1.29 1a4tB1 LYS 3 HG3 -0.00 0.04 -0.02 -0.04 1.46 1.44 1a4tB1 LYS 3 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 1a4tB1 LYS 3 HD3 0.02 0.01 -0.11 -0.04 1.68 1.55 1a4tB1 LYS 3 HE2 0.01 -0.00 -0.09 -0.04 2.99 2.86 1a4tB1 LYS 3 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1a4tB1 THR 4 H -0.00 0.18 0.18 -0.55 8.28 8.08 1a4tB1 THR 4 HA -0.01 0.10 0.45 -0.75 4.39 4.18 1a4tB1 THR 4 HB -0.02 0.05 0.01 -0.04 4.32 4.32 1a4tB1 THR 4 HG23 -0.10 0.03 0.05 -0.04 1.22 1.15 1a4tB1 ARG 5 H 0.02 0.07 -0.08 -0.55 8.46 7.91 1a4tB1 ARG 5 HA 0.03 0.11 0.39 -0.75 4.34 4.11 1a4tB1 ARG 5 HB2 0.01 -0.06 0.05 -0.04 1.90 1.87 1a4tB1 ARG 5 HB3 0.01 0.08 0.00 -0.04 1.80 1.85 1a4tB1 ARG 5 HG2 0.01 -0.04 0.06 -0.04 1.67 1.66 1a4tB1 ARG 5 HG3 0.01 0.06 0.02 -0.04 1.67 1.72 1a4tB1 ARG 5 HD2 0.01 0.05 0.00 -0.04 3.22 3.24 1a4tB1 ARG 5 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1a4tB1 ARG 6 H 0.03 0.08 -0.43 -0.55 8.46 7.59 1a4tB1 ARG 6 HA 0.02 0.06 0.43 -0.75 4.34 4.10 1a4tB1 ARG 6 HB2 0.02 -0.00 0.06 -0.04 1.90 1.94 1a4tB1 ARG 6 HB3 0.04 0.16 0.06 -0.04 1.80 2.01 1a4tB1 ARG 6 HG2 0.02 0.01 -0.22 -0.04 1.67 1.43 1a4tB1 ARG 6 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.58 1a4tB1 ARG 6 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1a4tB1 ARG 6 HD3 0.02 0.07 0.04 -0.04 3.22 3.31 1a4tB1 HIS 7 H 0.13 0.52 -0.08 -0.55 8.41 8.43 1a4tB1 HIS 7 HA 0.00 -0.02 0.35 -0.75 4.63 4.20 1a4tB1 HIS 7 HB2 0.00 0.11 0.10 -0.04 3.26 3.43 1a4tB1 HIS 7 HB3 0.00 0.03 0.21 -0.04 3.20 3.39 1a4tB1 HIS 7 HD2 0.00 0.03 -0.27 -0.04 6.97 6.69 1a4tB1 HIS 7 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 1a4tB1 GLU 8 H 0.14 0.64 -0.09 -0.55 8.60 8.74 1a4tB1 GLU 8 HA 0.11 -0.03 0.33 -0.75 4.29 3.95 1a4tB1 GLU 8 HB2 0.04 0.18 0.12 -0.04 2.09 2.39 1a4tB1 GLU 8 HB3 0.03 -0.02 0.00 -0.04 1.99 1.97 1a4tB1 GLU 8 HG2 0.06 -0.04 0.04 -0.04 2.34 2.36 1a4tB1 GLU 8 HG3 0.06 0.12 0.05 -0.04 2.34 2.53 1a4tB1 ARG 9 H 0.01 0.31 -0.15 -0.55 8.46 8.08 1a4tB1 ARG 9 HA -0.01 0.02 0.45 -0.75 4.34 4.05 1a4tB1 ARG 9 HB2 -0.01 0.02 0.09 -0.04 1.90 1.96 1a4tB1 ARG 9 HB3 -0.00 -0.03 0.08 -0.04 1.80 1.80 1a4tB1 ARG 9 HG2 0.01 0.19 0.19 -0.04 1.67 2.02 1a4tB1 ARG 9 HG3 0.00 -0.04 0.07 -0.04 1.67 1.66 1a4tB1 ARG 9 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 1a4tB1 ARG 9 HD3 0.01 -0.07 0.02 -0.04 3.22 3.13 1a4tB1 ARG 10 H -0.03 0.44 0.07 -0.55 8.46 8.38 1a4tB1 ARG 10 HA -0.04 0.00 0.41 -0.75 4.34 3.95 1a4tB1 ARG 10 HB2 -0.03 0.01 0.08 -0.04 1.90 1.91 1a4tB1 ARG 10 HB3 -0.09 0.06 0.10 -0.04 1.80 1.83 1a4tB1 ARG 10 HG2 -0.07 -0.01 -0.11 -0.04 1.67 1.44 1a4tB1 ARG 10 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.60 1a4tB1 ARG 10 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.13 1a4tB1 ARG 10 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1a4tB1 ARG 11 H -0.19 0.88 -0.02 -0.55 8.46 8.57 1a4tB1 ARG 11 HA -0.22 -0.04 0.35 -0.75 4.34 3.68 1a4tB1 ARG 11 HB2 -0.70 -0.01 -0.03 -0.04 1.90 1.12 1a4tB1 ARG 11 HB3 -0.10 0.14 0.05 -0.04 1.80 1.85 1a4tB1 ARG 11 HG2 -0.05 -0.04 -0.13 -0.04 1.67 1.42 1a4tB1 ARG 11 HG3 -0.09 -0.03 -0.03 -0.04 1.67 1.47 1a4tB1 ARG 11 HD2 0.23 -0.03 -0.07 -0.04 3.22 3.31 1a4tB1 ARG 11 HD3 0.05 0.03 -0.06 -0.04 3.22 3.20 1a4tB1 LYS 12 H -0.05 0.43 -0.12 -0.55 8.42 8.13 1a4tB1 LYS 12 HA -0.02 -0.02 0.36 -0.75 4.32 3.88 1a4tB1 LYS 12 HB2 -0.01 0.08 0.20 -0.04 1.87 2.10 1a4tB1 LYS 12 HB3 -0.02 0.22 0.21 -0.04 1.79 2.16 1a4tB1 LYS 12 HG2 -0.01 -0.01 -0.10 -0.04 1.46 1.31 1a4tB1 LYS 12 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1a4tB1 LYS 12 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1a4tB1 LYS 12 HD3 -0.01 0.03 0.05 -0.04 1.68 1.71 1a4tB1 LYS 12 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1a4tB1 LYS 12 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1a4tB1 LEU 13 H -0.03 0.31 -0.15 -0.55 8.37 7.95 1a4tB1 LEU 13 HA -0.02 0.02 0.43 -0.75 4.35 4.03 1a4tB1 LEU 13 HB2 -0.03 0.09 0.15 -0.04 1.64 1.81 1a4tB1 LEU 13 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.58 1a4tB1 LEU 13 HG -0.01 -0.02 0.02 -0.04 1.64 1.59 1a4tB1 LEU 13 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1a4tB1 LEU 13 HD23 -0.02 0.00 0.04 -0.04 0.89 0.87 1a4tB1 ALA 14 H -0.05 0.64 0.08 -0.55 8.40 8.53 1a4tB1 ALA 14 HA -0.03 -0.02 0.39 -0.75 4.34 3.93 1a4tB1 ALA 14 HB3 -0.06 -0.00 0.08 -0.04 1.41 1.39 1a4tB1 ILE 15 H -0.03 0.74 -0.08 -0.55 8.25 8.33 1a4tB1 ILE 15 HA -0.01 0.00 0.47 -0.75 4.18 3.88 1a4tB1 ILE 15 HB -0.01 0.05 0.04 -0.04 1.89 1.94 1a4tB1 ILE 15 HG12 0.00 -0.07 -0.02 -0.04 1.49 1.36 1a4tB1 ILE 15 HG13 -0.02 0.04 0.02 -0.04 1.21 1.20 1a4tB1 ILE 15 HG23 -0.00 -0.03 -0.03 -0.04 0.93 0.83 1a4tB1 ILE 15 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 1a4tB1 GLU 16 H -0.01 0.52 0.01 -0.55 8.60 8.57 1a4tB1 GLU 16 HA -0.01 -0.07 0.29 -0.75 4.29 3.75 1a4tB1 GLU 16 HB2 -0.01 0.05 0.18 -0.04 2.09 2.27 1a4tB1 GLU 16 HB3 -0.01 0.07 0.15 -0.04 1.99 2.16 1a4tB1 GLU 16 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.32 1a4tB1 GLU 16 HG3 -0.00 -0.06 0.07 -0.04 2.34 2.31 1a4tB1 ARG 17 H -0.01 0.35 -0.43 -0.55 8.46 7.82 1a4tB1 ARG 17 HA -0.01 -0.00 0.43 -0.75 4.34 4.00 1a4tB1 ARG 17 HB2 -0.01 0.15 0.15 -0.04 1.90 2.15 1a4tB1 ARG 17 HB3 -0.01 -0.07 0.02 -0.04 1.80 1.70 1a4tB1 ARG 17 HG2 -0.01 -0.06 0.00 -0.04 1.67 1.57 1a4tB1 ARG 17 HG3 -0.01 0.17 -0.05 -0.04 1.67 1.73 1a4tB1 ARG 17 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.13 1a4tB1 ARG 17 HD3 -0.01 -0.06 -0.05 -0.04 3.22 3.06 1a4tB1 ASP 18 H -0.01 0.32 -0.02 -0.55 8.40 8.14 1a4tB1 ASP 18 HA -0.00 -0.01 0.46 -0.75 4.63 4.32 1a4tB1 ASP 18 HB2 -0.00 0.13 0.20 -0.04 2.71 2.99 1a4tB1 ASP 18 HB3 -0.00 -0.09 0.03 -0.04 2.70 2.59 1a4tB1 THR 19 H -0.00 0.43 -0.10 -0.55 8.28 8.05 1a4tB1 THR 19 HA -0.00 -0.02 0.11 -0.75 4.39 3.72 1a4tB1 THR 19 HB -0.00 -0.06 0.03 -0.04 4.32 4.25 1a4tB1 THR 19 HG23 -0.00 0.01 -0.19 -0.04 1.22 1.00