============================================================================= 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 16 0.840 28.836 11.371 15.931 -99.200 -91.000 HIS 17 0.900 29.867 4.756 24.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ahpA1 ARG 1 HA -0.00 -0.02 0.21 -0.75 4.34 3.77 2ahpA1 MET 2 H -0.00 0.25 0.13 -0.55 8.47 8.30 2ahpA1 MET 2 HA -0.00 0.09 0.41 -0.75 4.52 4.27 2ahpA1 MET 2 HB2 -0.00 0.05 0.15 -0.04 2.15 2.31 2ahpA1 MET 2 HB3 -0.00 -0.02 0.14 -0.04 2.03 2.11 2ahpA1 MET 2 HG2 -0.00 0.03 0.01 -0.04 2.63 2.63 2ahpA1 MET 2 HG3 -0.00 -0.02 -0.01 -0.04 2.56 2.49 2ahpA1 MET 2 HE3 -0.00 0.01 0.02 -0.04 2.10 2.09 2ahpA1 LYS 3 H -0.00 0.15 -0.01 -0.55 8.42 8.00 2ahpA1 LYS 3 HA -0.00 0.08 0.48 -0.75 4.32 4.13 2ahpA1 LYS 3 HB2 -0.00 0.03 0.10 -0.04 1.87 1.96 2ahpA1 LYS 3 HB3 -0.00 0.01 0.09 -0.04 1.79 1.84 2ahpA1 GLN 4 H -0.00 0.11 -0.27 -0.55 8.47 7.77 2ahpA1 GLN 4 HA -0.00 0.05 0.47 -0.75 4.36 4.12 2ahpA1 GLN 4 HB2 -0.00 0.07 0.09 -0.04 2.15 2.27 2ahpA1 GLN 4 HB3 -0.00 0.03 -0.02 -0.04 2.02 1.98 2ahpA1 GLN 4 HG2 -0.00 0.02 0.03 -0.04 2.40 2.41 2ahpA1 GLN 4 HG3 -0.00 -0.07 0.01 -0.04 2.39 2.29 2ahpA1 GLN 4 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 2ahpA1 GLN 4 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 2ahpA1 LEU 5 H -0.00 0.60 -0.16 -0.55 8.37 8.26 2ahpA1 LEU 5 HA -0.01 0.02 0.48 -0.75 4.35 4.09 2ahpA1 LEU 5 HB2 -0.00 0.11 0.19 -0.04 1.64 1.90 2ahpA1 LEU 5 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.57 2ahpA1 LEU 5 HG -0.00 0.07 0.06 -0.04 1.64 1.72 2ahpA1 LEU 5 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2ahpA1 LEU 5 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 2ahpA1 GLU 6 H -0.00 0.55 -0.06 -0.55 8.60 8.54 2ahpA1 GLU 6 HA -0.00 0.01 0.52 -0.75 4.29 4.06 2ahpA1 GLU 6 HB2 -0.00 0.06 0.22 -0.04 2.09 2.33 2ahpA1 GLU 6 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.96 2ahpA1 GLU 6 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.31 2ahpA1 GLU 6 HG3 -0.00 0.12 0.11 -0.04 2.34 2.53 2ahpA1 ASP 7 H -0.00 0.68 -0.03 -0.55 8.40 8.50 2ahpA1 ASP 7 HA -0.00 -0.00 0.48 -0.75 4.63 4.35 2ahpA1 ASP 7 HB2 -0.00 0.14 0.19 -0.04 2.71 3.00 2ahpA1 ASP 7 HB3 -0.00 -0.04 0.02 -0.04 2.70 2.64 2ahpA1 LYS 8 H -0.01 0.45 -0.24 -0.55 8.42 8.07 2ahpA1 LYS 8 HA -0.01 0.02 0.49 -0.75 4.32 4.07 2ahpA1 LYS 8 HB2 -0.01 0.05 0.12 -0.04 1.87 2.00 2ahpA1 LYS 8 HB3 -0.01 0.08 0.15 -0.04 1.79 1.97 2ahpA1 VAL 9 H -0.01 0.57 0.00 -0.55 8.24 8.25 2ahpA1 VAL 9 HA -0.02 0.02 0.63 -0.75 4.13 4.00 2ahpA1 VAL 9 HB -0.01 0.12 0.20 -0.04 2.12 2.39 2ahpA1 VAL 9 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 2ahpA1 VAL 9 HG23 -0.01 0.03 0.07 -0.04 0.95 1.00 2ahpA1 GLU 10 H -0.01 0.58 -0.08 -0.55 8.60 8.55 2ahpA1 GLU 10 HA -0.01 -0.01 0.48 -0.75 4.29 3.99 2ahpA1 GLU 10 HB2 -0.00 0.12 0.19 -0.04 2.09 2.35 2ahpA1 GLU 10 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 2ahpA1 GLU 10 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 2ahpA1 GLU 10 HG3 -0.00 0.12 0.10 -0.04 2.34 2.51 2ahpA1 GLU 11 H -0.01 0.53 -0.09 -0.55 8.60 8.49 2ahpA1 GLU 11 HA -0.00 0.01 0.44 -0.75 4.29 3.98 2ahpA1 GLU 11 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 2ahpA1 GLU 11 HB3 -0.01 0.06 0.20 -0.04 1.99 2.20 2ahpA1 GLU 11 HG2 -0.01 0.02 -0.23 -0.04 2.34 2.09 2ahpA1 GLU 11 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 2ahpA1 LEU 12 H -0.02 0.51 -0.10 -0.55 8.37 8.21 2ahpA1 LEU 12 HA -0.02 0.01 0.51 -0.75 4.35 4.10 2ahpA1 LEU 12 HB2 -0.03 0.13 0.23 -0.04 1.64 1.93 2ahpA1 LEU 12 HB3 -0.04 -0.08 0.00 -0.04 1.64 1.48 2ahpA1 LEU 12 HG -0.02 -0.00 0.06 -0.04 1.64 1.64 2ahpA1 LEU 12 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.85 2ahpA1 LEU 12 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 2ahpA1 LEU 13 H -0.06 0.60 -0.16 -0.55 8.37 8.20 2ahpA1 LEU 13 HA -0.22 -0.03 0.38 -0.75 4.35 3.74 2ahpA1 LEU 13 HB2 -0.12 -0.00 0.11 -0.04 1.64 1.58 2ahpA1 LEU 13 HB3 -0.08 0.16 0.18 -0.04 1.64 1.87 2ahpA1 LEU 13 HG -0.34 -0.04 0.12 -0.04 1.64 1.34 2ahpA1 LEU 13 HD13 -0.51 -0.02 0.06 -0.04 0.93 0.42 2ahpA1 LEU 13 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.87 2ahpA1 LYS 15 HA 0.06 -0.10 0.36 -0.75 4.32 3.89 2ahpA1 LYS 15 HB2 0.00 0.09 0.15 -0.04 1.87 2.07 2ahpA1 LYS 15 HB3 0.03 -0.08 -0.01 -0.04 1.79 1.68 2ahpA1 LYS 15 HG2 0.00 -0.08 0.09 -0.04 1.46 1.43 2ahpA1 LYS 15 HG3 0.00 0.22 0.12 -0.04 1.46 1.76 2ahpA1 LYS 15 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.60 2ahpA1 LYS 15 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 2ahpA1 ASN 16 H -0.04 0.74 -0.84 -0.55 8.53 7.84 2ahpA1 ASN 16 HA 0.01 -0.03 0.44 -0.75 4.76 4.43 2ahpA1 ASN 16 HB2 -0.18 0.15 0.20 -0.04 2.88 3.01 2ahpA1 ASN 16 HB3 -0.08 -0.11 0.05 -0.04 2.79 2.61 2ahpA1 ASN 16 HD21 -0.05 -0.06 -0.03 -0.04 7.03 6.85 2ahpA1 ASN 16 HD22 -0.10 -0.04 -0.03 -0.04 7.74 7.53 2ahpA1 TYR 17 H 0.00 0.70 0.36 -0.55 8.29 8.80 2ahpA1 TYR 17 HA 0.01 0.01 0.54 -0.75 4.56 4.36 2ahpA1 TYR 17 HB2 0.03 0.11 0.09 -0.04 3.06 3.25 2ahpA1 TYR 17 HB3 0.02 -0.05 0.01 -0.04 2.98 2.93 2ahpA1 TYR 17 HD2 0.01 -0.02 0.03 -0.04 7.15 7.13 2ahpA1 TYR 17 HE2 0.01 -0.02 0.02 -0.04 6.85 6.81 2ahpA1 HIS 18 H 0.22 0.22 -0.25 -0.55 8.41 8.05 2ahpA1 HIS 18 HA 0.05 0.02 0.47 -0.75 4.63 4.42 2ahpA1 HIS 18 HB2 0.04 -0.01 0.11 -0.04 3.26 3.37 2ahpA1 HIS 18 HB3 0.03 0.24 0.16 -0.04 3.20 3.59 2ahpA1 HIS 18 HD2 0.02 -0.01 0.05 -0.04 6.97 6.98 2ahpA1 HIS 18 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 2ahpA1 LEU 19 H 0.07 0.51 -0.15 -0.55 8.37 8.26 2ahpA1 LEU 19 HA -0.14 -0.00 0.52 -0.75 4.35 3.98 2ahpA1 LEU 19 HB2 0.02 0.14 0.21 -0.04 1.64 1.97 2ahpA1 LEU 19 HB3 -0.00 -0.06 0.06 -0.04 1.64 1.59 2ahpA1 LEU 19 HG 0.11 0.12 0.08 -0.04 1.64 1.91 2ahpA1 LEU 19 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2ahpA1 LEU 19 HD23 0.04 -0.02 0.02 -0.04 0.89 0.88 2ahpA1 GLU 20 H 0.05 0.64 -0.01 -0.55 8.60 8.72 2ahpA1 GLU 20 HA 0.01 0.00 0.54 -0.75 4.29 4.08 2ahpA1 GLU 20 HB2 0.14 0.09 0.23 -0.04 2.09 2.51 2ahpA1 GLU 20 HB3 0.06 -0.05 0.05 -0.04 1.99 2.01 2ahpA1 GLU 20 HG2 0.05 -0.05 0.06 -0.04 2.34 2.35 2ahpA1 GLU 20 HG3 0.06 0.11 0.07 -0.04 2.34 2.54 2ahpA1 ASN 21 H -0.02 0.60 -0.12 -0.55 8.53 8.44 2ahpA1 ASN 21 HA -0.03 0.01 0.55 -0.75 4.76 4.53 2ahpA1 ASN 21 HB2 -0.10 0.18 0.18 -0.04 2.88 3.10 2ahpA1 ASN 21 HB3 -0.04 -0.06 0.04 -0.04 2.79 2.69 2ahpA1 ASN 21 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.88 2ahpA1 ASN 21 HD22 0.05 -0.03 -0.02 -0.04 7.74 7.70 2ahpA1 GLU 22 H -0.21 0.54 -0.07 -0.55 8.60 8.31 2ahpA1 GLU 22 HA -0.09 0.01 0.56 -0.75 4.29 4.01 2ahpA1 GLU 22 HB2 -0.14 0.15 0.21 -0.04 2.09 2.28 2ahpA1 GLU 22 HB3 -0.08 -0.06 0.04 -0.04 1.99 1.85 2ahpA1 GLU 22 HG2 -0.60 0.21 0.13 -0.04 2.34 2.03 2ahpA1 GLU 22 HG3 -0.29 -0.03 0.03 -0.04 2.34 2.00 2ahpA1 VAL 23 H -0.05 0.61 -0.11 -0.55 8.24 8.14 2ahpA1 VAL 23 HA -0.02 -0.00 0.43 -0.75 4.13 3.78 2ahpA1 VAL 23 HB -0.01 0.13 0.22 -0.04 2.12 2.41 2ahpA1 VAL 23 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 2ahpA1 VAL 23 HG23 -0.01 0.03 0.05 -0.04 0.95 0.97 2ahpA1 ALA 24 H -0.02 0.57 -0.11 -0.55 8.40 8.28 2ahpA1 ALA 24 HA -0.01 0.01 0.56 -0.75 4.34 4.14 2ahpA1 ALA 24 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 2ahpA1 ARG 25 H -0.03 0.54 -0.12 -0.55 8.46 8.30 2ahpA1 ARG 25 HA -0.01 0.01 0.47 -0.75 4.34 4.06 2ahpA1 ARG 25 HB2 -0.02 0.01 0.15 -0.04 1.90 2.00 2ahpA1 ARG 25 HB3 -0.03 0.13 0.23 -0.04 1.80 2.09 2ahpA1 ARG 25 HG2 -0.01 -0.02 -0.21 -0.04 1.67 1.39 2ahpA1 ARG 25 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.63 2ahpA1 ARG 25 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2ahpA1 ARG 25 HD3 -0.01 -0.00 0.02 -0.04 3.22 3.19 2ahpA1 LEU 26 H -0.02 0.55 -0.15 -0.55 8.37 8.20 2ahpA1 LEU 26 HA -0.01 0.01 0.41 -0.75 4.35 4.01 2ahpA1 LEU 26 HB2 -0.01 0.09 0.17 -0.04 1.64 1.84 2ahpA1 LEU 26 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 2ahpA1 LEU 26 HG -0.01 0.01 0.04 -0.04 1.64 1.64 2ahpA1 LEU 26 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.81 2ahpA1 LEU 26 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 2ahpA1 LYS 27 H -0.01 0.64 -0.08 -0.55 8.42 8.41 2ahpA1 LYS 27 HA -0.01 -0.01 0.52 -0.75 4.32 4.07 2ahpA1 LYS 27 HB2 -0.01 0.12 0.23 -0.04 1.87 2.17 2ahpA1 LYS 27 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.72 2ahpA1 LYS 27 HG2 -0.00 -0.07 0.06 -0.04 1.46 1.41 2ahpA1 LYS 27 HG3 -0.01 0.10 0.11 -0.04 1.46 1.62 2ahpA1 LYS 27 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.58 2ahpA1 LYS 27 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 2ahpA1 LYS 27 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2ahpA1 LYS 27 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2ahpA1 LYS 28 H -0.01 0.51 -0.27 -0.55 8.42 8.10 2ahpA1 LYS 28 HA -0.00 0.01 0.47 -0.75 4.32 4.04 2ahpA1 LYS 28 HB2 -0.01 0.08 0.15 -0.04 1.87 2.05 2ahpA1 LYS 28 HB3 -0.01 0.12 0.13 -0.04 1.79 1.99 2ahpA1 LYS 28 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.38 2ahpA1 LYS 28 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 2ahpA1 LYS 28 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 2ahpA1 LYS 28 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 2ahpA1 LYS 28 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 2ahpA1 LYS 28 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2ahpA1 LEU 29 H -0.01 0.41 -0.12 -0.55 8.37 8.11 2ahpA1 LEU 29 HA -0.00 0.01 0.44 -0.75 4.35 4.04 2ahpA1 LEU 29 HB2 -0.00 0.15 0.20 -0.04 1.64 1.94 2ahpA1 LEU 29 HB3 -0.00 -0.05 -0.03 -0.04 1.64 1.51 2ahpA1 LEU 29 HG -0.00 0.14 0.07 -0.04 1.64 1.81 2ahpA1 LEU 29 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.86 2ahpA1 LEU 29 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 2ahpA1 VAL 30 H -0.00 0.63 -0.06 -0.55 8.24 8.25 2ahpA1 VAL 30 HA -0.00 -0.04 0.43 -0.75 4.13 3.77 2ahpA1 VAL 30 HB -0.00 0.12 0.22 -0.04 2.12 2.41 2ahpA1 VAL 30 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 2ahpA1 VAL 30 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 2ahpA1 GLY 31 H -0.00 0.53 -0.17 -0.55 8.43 8.24 2ahpA1 GLY 31 HA2 -0.00 -0.03 0.39 -0.51 4.01 3.86 2ahpA1 GLY 31 HA3 -0.00 0.00 0.31 -0.51 4.01 3.81 2ahpA1 GLU 32 H -0.00 0.33 -0.42 -0.55 8.60 7.96 2ahpA1 GLU 32 HA -0.00 0.02 0.41 -0.75 4.29 3.96 2ahpA1 GLU 32 HB2 -0.00 0.12 0.14 -0.04 2.09 2.31 2ahpA1 GLU 32 HB3 -0.00 -0.12 0.09 -0.04 1.99 1.92 2ahpA1 GLU 32 HG2 -0.00 -0.08 0.00 -0.04 2.34 2.22 2ahpA1 GLU 32 HG3 -0.00 0.28 0.08 -0.04 2.34 2.65 2ahpA1 ARG 33 H -0.00 0.40 -0.35 -0.55 8.46 7.96 2ahpA1 ARG 33 HA -0.00 0.08 0.27 -0.75 4.34 3.93 2ahpA1 ARG 33 HB2 -0.00 0.17 0.14 -0.04 1.90 2.16 2ahpA1 ARG 33 HB3 -0.00 -0.08 0.07 -0.04 1.80 1.75 2ahpA1 ARG 33 HG2 -0.00 -0.06 -0.03 -0.04 1.67 1.54 2ahpA1 ARG 33 HG3 -0.00 0.10 -0.07 -0.04 1.67 1.65 2ahpA1 ARG 33 HD2 -0.00 -0.06 -0.08 -0.04 3.22 3.03 2ahpA1 ARG 33 HD3 -0.00 0.02 -0.09 -0.04 3.22 3.11