============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 17 0.840 59.165 42.659 23.661 -99.200 -91.000 HIS 18 0.900 66.269 50.194 22.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1unwA1 ARG 1 HA 0.00 -0.08 0.21 -0.75 4.34 3.72 1unwA1 ARG 1 HB2 0.00 0.04 0.02 -0.04 1.90 1.92 1unwA1 ARG 1 HB3 0.00 0.02 0.10 -0.04 1.80 1.88 1unwA1 ARG 1 HG2 0.00 0.00 0.07 -0.04 1.67 1.70 1unwA1 ARG 1 HG3 0.00 0.06 0.04 -0.04 1.67 1.72 1unwA1 ARG 1 HD2 0.00 -0.09 0.07 -0.04 3.22 3.15 1unwA1 ARG 1 HD3 0.00 0.05 0.04 -0.04 3.22 3.27 1unwA1 MET 2 H 0.00 0.29 0.15 -0.55 8.47 8.36 1unwA1 MET 2 HA 0.00 0.15 0.82 -0.75 4.52 4.74 1unwA1 MET 2 HB2 0.00 0.03 0.12 -0.04 2.15 2.26 1unwA1 MET 2 HB3 0.00 0.01 0.07 -0.04 2.03 2.07 1unwA1 MET 2 HG2 0.00 0.02 -0.04 -0.04 2.63 2.57 1unwA1 MET 2 HG3 0.00 0.04 0.03 -0.04 2.56 2.59 1unwA1 MET 2 HE3 0.00 0.00 0.01 -0.04 2.10 2.08 1unwA1 LYS 3 H 0.00 0.20 0.04 -0.55 8.42 8.10 1unwA1 LYS 3 HA 0.00 0.15 0.73 -0.75 4.32 4.46 1unwA1 LYS 3 HB2 0.00 0.05 0.01 -0.04 1.87 1.89 1unwA1 LYS 3 HB3 0.00 0.06 0.10 -0.04 1.79 1.91 1unwA1 LYS 3 HG2 0.00 0.08 0.04 -0.04 1.46 1.55 1unwA1 LYS 3 HG3 0.00 -0.08 0.13 -0.04 1.46 1.46 1unwA1 LYS 3 HD2 0.00 0.01 -0.33 -0.04 1.69 1.34 1unwA1 LYS 3 HD3 0.00 0.04 -0.09 -0.04 1.68 1.60 1unwA1 LYS 3 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 1unwA1 LYS 3 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 1unwA1 GLN 4 H 0.00 0.13 -0.12 -0.55 8.47 7.94 1unwA1 GLN 4 HA 0.00 0.10 0.52 -0.75 4.36 4.23 1unwA1 GLN 4 HB2 0.00 -0.01 0.10 -0.04 2.15 2.20 1unwA1 GLN 4 HB3 0.00 0.14 -0.03 -0.04 2.02 2.09 1unwA1 GLN 4 HG2 0.00 -0.01 0.09 -0.04 2.40 2.43 1unwA1 GLN 4 HG3 0.00 0.03 0.03 -0.04 2.39 2.42 1unwA1 GLN 4 HE21 0.00 0.02 -0.01 -0.04 6.97 6.93 1unwA1 GLN 4 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 1unwA1 ILE 5 H 0.00 0.07 -0.71 -0.55 8.25 7.06 1unwA1 ILE 5 HA 0.00 0.12 0.49 -0.75 4.18 4.04 1unwA1 ILE 5 HB 0.00 0.10 0.11 -0.04 1.89 2.06 1unwA1 ILE 5 HG12 0.00 -0.01 0.02 -0.04 1.49 1.46 1unwA1 ILE 5 HG13 0.00 0.15 0.08 -0.04 1.21 1.40 1unwA1 ILE 5 HG23 0.00 0.00 -0.11 -0.04 0.93 0.78 1unwA1 ILE 5 HD13 0.00 -0.02 0.06 -0.04 0.88 0.89 1unwA1 GLU 6 H 0.00 0.42 -0.05 -0.55 8.60 8.43 1unwA1 GLU 6 HA 0.01 0.04 0.56 -0.75 4.29 4.15 1unwA1 GLU 6 HB2 0.00 0.10 0.22 -0.04 2.09 2.38 1unwA1 GLU 6 HB3 0.01 0.04 0.17 -0.04 1.99 2.17 1unwA1 GLU 6 HG2 0.01 -0.02 -0.06 -0.04 2.34 2.23 1unwA1 GLU 6 HG3 0.01 -0.02 0.11 -0.04 2.34 2.40 1unwA1 ASP 7 H 0.00 0.58 -0.26 -0.55 8.40 8.17 1unwA1 ASP 7 HA 0.01 0.04 0.46 -0.75 4.63 4.38 1unwA1 ASP 7 HB2 0.00 0.10 0.10 -0.04 2.71 2.88 1unwA1 ASP 7 HB3 0.01 -0.02 0.01 -0.04 2.70 2.65 1unwA1 LYS 8 H 0.00 0.41 -0.22 -0.55 8.42 8.07 1unwA1 LYS 8 HA 0.01 0.02 0.45 -0.75 4.32 4.05 1unwA1 LYS 8 HB2 0.00 0.15 0.20 -0.04 1.87 2.18 1unwA1 LYS 8 HB3 0.00 -0.05 0.02 -0.04 1.79 1.72 1unwA1 LYS 8 HG2 0.00 0.23 0.17 -0.04 1.46 1.82 1unwA1 LYS 8 HG3 0.00 -0.04 0.06 -0.04 1.46 1.44 1unwA1 LYS 8 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 1unwA1 LYS 8 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1unwA1 LYS 8 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1unwA1 LYS 8 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1unwA1 LEU 9 H 0.01 0.55 -0.17 -0.55 8.37 8.21 1unwA1 LEU 9 HA 0.00 0.02 0.48 -0.75 4.35 4.10 1unwA1 LEU 9 HB2 0.01 0.12 0.16 -0.04 1.64 1.88 1unwA1 LEU 9 HB3 0.00 -0.04 0.05 -0.04 1.64 1.61 1unwA1 LEU 9 HG 0.00 0.25 0.01 -0.04 1.64 1.86 1unwA1 LEU 9 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1unwA1 LEU 9 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 1unwA1 GLU 10 H 0.01 0.46 -0.23 -0.55 8.60 8.30 1unwA1 GLU 10 HA 0.03 0.00 0.44 -0.75 4.29 4.01 1unwA1 GLU 10 HB2 0.02 0.18 0.18 -0.04 2.09 2.43 1unwA1 GLU 10 HB3 0.02 0.07 0.15 -0.04 1.99 2.18 1unwA1 GLU 10 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1unwA1 GLU 10 HG3 0.04 -0.04 0.07 -0.04 2.34 2.36 1unwA1 GLU 11 H 0.01 0.43 -0.26 -0.55 8.60 8.24 1unwA1 GLU 11 HA 0.02 0.01 0.46 -0.75 4.29 4.03 1unwA1 GLU 11 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 1unwA1 GLU 11 HB3 0.01 0.16 0.20 -0.04 1.99 2.32 1unwA1 GLU 11 HG2 0.01 -0.01 -0.20 -0.04 2.34 2.09 1unwA1 GLU 11 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 1unwA1 ILE 12 H 0.01 0.57 -0.08 -0.55 8.25 8.20 1unwA1 ILE 12 HA 0.01 -0.00 0.59 -0.75 4.18 4.02 1unwA1 ILE 12 HB -0.00 0.09 0.24 -0.04 1.89 2.18 1unwA1 ILE 12 HG12 0.00 -0.05 0.05 -0.04 1.49 1.45 1unwA1 ILE 12 HG13 0.00 0.08 0.10 -0.04 1.21 1.35 1unwA1 ILE 12 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1unwA1 ILE 12 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.74 1unwA1 LEU 13 H 0.01 0.61 -0.13 -0.55 8.37 8.32 1unwA1 LEU 13 HA -0.08 -0.01 0.37 -0.75 4.35 3.88 1unwA1 LEU 13 HB2 0.03 0.16 0.19 -0.04 1.64 1.98 1unwA1 LEU 13 HB3 0.10 0.00 0.00 -0.04 1.64 1.70 1unwA1 LEU 13 HG -0.03 0.00 0.03 -0.04 1.64 1.60 1unwA1 LEU 13 HD13 0.09 -0.01 -0.00 -0.04 0.93 0.97 1unwA1 LEU 13 HD23 -0.30 -0.02 0.04 -0.04 0.89 0.57 1unwA1 SER 14 H 0.07 0.46 -0.18 -0.55 8.46 8.27 1unwA1 SER 14 HA 0.27 -0.01 0.43 -0.75 4.49 4.42 1unwA1 SER 14 HB2 0.05 0.11 0.15 -0.04 3.95 4.22 1unwA1 SER 14 HB3 0.07 -0.06 0.05 -0.04 3.93 3.95 1unwA1 LYS 15 H 0.05 0.55 -0.13 -0.55 8.42 8.34 1unwA1 LYS 15 HA 0.09 -0.02 0.53 -0.75 4.32 4.18 1unwA1 LYS 15 HB2 0.03 0.17 0.17 -0.04 1.87 2.20 1unwA1 LYS 15 HB3 0.05 -0.07 0.02 -0.04 1.79 1.75 1unwA1 LYS 15 HG2 0.02 0.12 0.10 -0.04 1.46 1.67 1unwA1 LYS 15 HG3 0.02 -0.03 0.03 -0.04 1.46 1.43 1unwA1 LYS 15 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 1unwA1 LYS 15 HD3 0.02 -0.03 0.04 -0.04 1.68 1.66 1unwA1 LYS 15 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 1unwA1 LYS 15 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1unwA1 LEU 16 H 0.00 0.56 -0.15 -0.55 8.37 8.24 1unwA1 LEU 16 HA -0.01 -0.00 0.55 -0.75 4.35 4.13 1unwA1 LEU 16 HB2 -0.15 0.13 0.22 -0.04 1.64 1.79 1unwA1 LEU 16 HB3 -0.13 -0.05 0.07 -0.04 1.64 1.49 1unwA1 LEU 16 HG -0.03 0.12 0.05 -0.04 1.64 1.74 1unwA1 LEU 16 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.74 1unwA1 LEU 16 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 1unwA1 TYR 17 H 0.07 0.60 -0.08 -0.55 8.29 8.33 1unwA1 TYR 17 HA 0.02 0.00 0.42 -0.75 4.56 4.24 1unwA1 TYR 17 HB2 0.04 0.14 0.24 -0.04 3.06 3.43 1unwA1 TYR 17 HB3 0.03 -0.05 0.08 -0.04 2.98 3.01 1unwA1 TYR 17 HD2 0.01 -0.01 -0.02 -0.04 7.15 7.09 1unwA1 TYR 17 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 1unwA1 HIS 18 H 0.23 0.44 -0.17 -0.55 8.41 8.37 1unwA1 HIS 18 HA 0.06 0.01 0.30 -0.75 4.63 4.24 1unwA1 HIS 18 HB2 0.05 0.01 0.16 -0.04 3.26 3.44 1unwA1 HIS 18 HB3 0.04 0.17 0.23 -0.04 3.20 3.60 1unwA1 HIS 18 HD2 0.02 0.02 -0.06 -0.04 6.97 6.90 1unwA1 HIS 18 HE1 0.01 -0.00 -0.00 -0.04 7.75 7.72 1unwA1 ILE 19 H 0.06 0.64 -0.08 -0.55 8.25 8.32 1unwA1 ILE 19 HA -0.12 -0.01 0.45 -0.75 4.18 3.75 1unwA1 ILE 19 HB -0.01 0.07 0.18 -0.04 1.89 2.09 1unwA1 ILE 19 HG12 0.02 -0.05 0.04 -0.04 1.49 1.46 1unwA1 ILE 19 HG13 0.07 0.14 0.11 -0.04 1.21 1.48 1unwA1 ILE 19 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1unwA1 ILE 19 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 1unwA1 GLU 20 H 0.00 0.58 -0.22 -0.55 8.60 8.41 1unwA1 GLU 20 HA -0.02 -0.01 0.35 -0.75 4.29 3.86 1unwA1 GLU 20 HB2 0.03 0.23 0.27 -0.04 2.09 2.58 1unwA1 GLU 20 HB3 0.06 0.01 0.11 -0.04 1.99 2.13 1unwA1 GLU 20 HG2 0.01 -0.05 0.05 -0.04 2.34 2.32 1unwA1 GLU 20 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.32 1unwA1 ASN 21 H -0.01 0.59 -0.04 -0.55 8.53 8.53 1unwA1 ASN 21 HA -0.01 -0.01 0.39 -0.75 4.76 4.37 1unwA1 ASN 21 HB2 -0.06 0.17 0.21 -0.04 2.88 3.16 1unwA1 ASN 21 HB3 -0.02 -0.06 0.07 -0.04 2.79 2.74 1unwA1 ASN 21 HD21 0.05 -0.05 -0.03 -0.04 7.03 6.96 1unwA1 ASN 21 HD22 0.09 -0.02 -0.02 -0.04 7.74 7.76 1unwA1 GLU 22 H -0.19 0.56 -0.15 -0.55 8.60 8.28 1unwA1 GLU 22 HA -0.10 -0.01 0.46 -0.75 4.29 3.88 1unwA1 GLU 22 HB2 -0.14 0.19 0.17 -0.04 2.09 2.26 1unwA1 GLU 22 HB3 -0.08 -0.06 -0.00 -0.04 1.99 1.80 1unwA1 GLU 22 HG2 -0.16 -0.06 0.04 -0.04 2.34 2.13 1unwA1 GLU 22 HG3 -0.60 0.14 0.05 -0.04 2.34 1.88 1unwA1 GLY 23 H -0.05 0.47 -0.24 -0.55 8.43 8.06 1unwA1 GLY 23 HA2 -0.02 0.02 0.58 -0.51 4.01 4.07 1unwA1 GLY 23 HA3 -0.02 0.06 0.33 -0.51 4.01 3.86 1unwA1 ALA 24 H -0.02 0.38 -0.10 -0.55 8.40 8.11 1unwA1 ALA 24 HA -0.01 0.01 0.50 -0.75 4.34 4.09 1unwA1 ALA 24 HB3 -0.01 0.04 0.16 -0.04 1.41 1.57 1unwA1 ARG 25 H -0.02 0.49 -0.04 -0.55 8.46 8.34 1unwA1 ARG 25 HA -0.01 -0.01 0.32 -0.75 4.34 3.89 1unwA1 ARG 25 HB2 -0.02 0.11 0.16 -0.04 1.90 2.11 1unwA1 ARG 25 HB3 -0.01 -0.02 -0.02 -0.04 1.80 1.70 1unwA1 ARG 25 HG2 -0.00 -0.03 0.04 -0.04 1.67 1.64 1unwA1 ARG 25 HG3 -0.01 0.02 0.08 -0.04 1.67 1.72 1unwA1 ARG 25 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 1unwA1 ARG 25 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 1unwA1 ILE 26 H -0.02 0.52 -0.11 -0.55 8.25 8.09 1unwA1 ILE 26 HA -0.01 -0.01 0.46 -0.75 4.18 3.87 1unwA1 ILE 26 HB -0.01 0.07 0.20 -0.04 1.89 2.11 1unwA1 ILE 26 HG12 -0.01 -0.06 0.06 -0.04 1.49 1.43 1unwA1 ILE 26 HG13 -0.02 0.24 0.17 -0.04 1.21 1.56 1unwA1 ILE 26 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1unwA1 ILE 26 HD13 -0.02 -0.04 -0.01 -0.04 0.88 0.78 1unwA1 LYS 27 H -0.01 0.46 -0.26 -0.55 8.42 8.05 1unwA1 LYS 27 HA -0.00 -0.03 0.35 -0.75 4.32 3.88 1unwA1 LYS 27 HB2 -0.01 0.12 0.25 -0.04 1.87 2.20 1unwA1 LYS 27 HB3 -0.00 -0.03 0.01 -0.04 1.79 1.73 1unwA1 LYS 27 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.40 1unwA1 LYS 27 HG3 -0.01 0.14 0.08 -0.04 1.46 1.63 1unwA1 LYS 27 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1unwA1 LYS 27 HD3 -0.00 -0.06 -0.00 -0.04 1.68 1.57 1unwA1 LYS 27 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.84 1unwA1 LYS 27 HE3 -0.00 0.04 0.04 -0.04 2.99 3.03 1unwA1 LYS 28 H -0.00 0.42 0.06 -0.55 8.42 8.34 1unwA1 LYS 28 HA -0.00 0.13 0.50 -0.75 4.32 4.20 1unwA1 LYS 28 HB2 -0.00 0.03 0.18 -0.04 1.87 2.04 1unwA1 LYS 28 HB3 -0.00 -0.03 -0.03 -0.04 1.79 1.70 1unwA1 LYS 28 HG2 -0.00 0.03 0.04 -0.04 1.46 1.49 1unwA1 LYS 28 HG3 -0.00 0.00 0.05 -0.04 1.46 1.47 1unwA1 LYS 28 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 1unwA1 LYS 28 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1unwA1 LYS 28 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 1unwA1 LYS 28 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1unwA1 LEU 29 H -0.00 0.49 0.06 -0.55 8.37 8.36 1unwA1 LEU 29 HA -0.00 -0.04 0.45 -0.75 4.35 4.01 1unwA1 LEU 29 HB2 -0.00 0.11 0.07 -0.04 1.64 1.78 1unwA1 LEU 29 HB3 -0.00 -0.07 0.01 -0.04 1.64 1.54 1unwA1 LEU 29 HG -0.00 0.05 0.04 -0.04 1.64 1.68 1unwA1 LEU 29 HD13 -0.00 -0.04 -0.06 -0.04 0.93 0.79 1unwA1 LEU 29 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.84 1unwA1 LEU 30 H -0.00 0.21 -0.72 -0.55 8.37 7.31 1unwA1 LEU 30 HA -0.00 -0.02 0.61 -0.75 4.35 4.18 1unwA1 LEU 30 HB2 -0.00 0.14 0.12 -0.04 1.64 1.85 1unwA1 LEU 30 HB3 -0.00 -0.03 0.24 -0.04 1.64 1.81 1unwA1 LEU 30 HG -0.00 -0.03 -0.06 -0.04 1.64 1.51 1unwA1 LEU 30 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 1unwA1 LEU 30 HD23 -0.00 -0.04 -0.02 -0.04 0.89 0.79 1unwA1 GLY 31 H -0.00 0.57 0.22 -0.55 8.43 8.67 1unwA1 GLY 31 HA2 -0.00 -0.05 0.54 -0.51 4.01 3.99 1unwA1 GLY 31 HA3 -0.00 -0.18 0.22 -0.51 4.01 3.54