============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 1 0.840 18.771 0.844 10.504 -99.200 -91.000 TYR 20 0.840 10.143 -3.224 23.073 -99.200 -91.000 TYR 21 0.840 15.171 -7.661 26.706 -99.200 -91.000 HIS 26 0.900 11.710 4.750 31.762 -99.200 -91.000 TYR 27 0.840 5.593 1.204 29.362 -99.200 -91.000 TYR 36 0.840 1.640 1.182 43.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ronA12 TYR 1 HA -0.00 -0.06 0.20 -0.75 4.56 3.94 1ronA12 TYR 1 HB2 -0.00 0.05 0.03 -0.04 3.06 3.10 1ronA12 TYR 1 HB3 -0.00 -0.06 0.06 -0.04 2.98 2.94 1ronA12 TYR 1 HD2 -0.00 0.14 -0.10 -0.04 7.15 7.14 1ronA12 TYR 1 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.76 1ronA12 PRO 2 HA 0.04 0.11 0.47 -0.51 4.44 4.54 1ronA12 PRO 2 HB2 0.04 -0.01 0.02 -0.04 2.28 2.29 1ronA12 PRO 2 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 1ronA12 PRO 2 HG2 0.07 0.01 -0.05 -0.04 2.03 2.01 1ronA12 PRO 2 HG3 0.04 0.02 0.03 -0.04 2.03 2.08 1ronA12 PRO 2 HD2 0.14 0.07 0.16 -0.04 3.68 4.02 1ronA12 PRO 2 HD3 0.08 0.11 0.13 -0.04 3.65 3.92 1ronA12 SER 3 H 0.04 0.26 0.15 -0.55 8.46 8.37 1ronA12 SER 3 HA 0.06 0.05 0.56 -0.75 4.49 4.40 1ronA12 SER 3 HB2 0.11 0.16 -0.19 -0.04 3.95 3.99 1ronA12 SER 3 HB3 0.04 -0.01 0.02 -0.04 3.93 3.93 1ronA12 LYS 4 H 0.02 0.22 0.16 -0.55 8.42 8.28 1ronA12 LYS 4 HA 0.01 0.21 0.76 -0.75 4.32 4.55 1ronA12 LYS 4 HB2 0.01 -0.04 -0.02 -0.04 1.87 1.78 1ronA12 LYS 4 HB3 0.01 0.06 -0.01 -0.04 1.79 1.80 1ronA12 LYS 4 HG2 0.01 0.01 -0.06 -0.04 1.46 1.38 1ronA12 LYS 4 HG3 0.01 0.19 -0.12 -0.04 1.46 1.51 1ronA12 LYS 4 HD2 0.02 0.02 -0.17 -0.04 1.69 1.52 1ronA12 LYS 4 HD3 0.03 -0.19 -0.45 -0.04 1.68 1.02 1ronA12 LYS 4 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 1ronA12 LYS 4 HE3 0.01 0.03 -0.07 -0.04 2.99 2.92 1ronA12 PRO 5 HA 0.01 0.09 0.48 -0.51 4.44 4.51 1ronA12 PRO 5 HB2 0.01 0.03 0.22 -0.04 2.28 2.50 1ronA12 PRO 5 HB3 0.01 0.03 0.14 -0.04 2.02 2.15 1ronA12 PRO 5 HG2 0.01 0.04 0.13 -0.04 2.03 2.16 1ronA12 PRO 5 HG3 0.01 0.05 0.11 -0.04 2.03 2.15 1ronA12 PRO 5 HD2 0.01 0.10 0.17 -0.04 3.68 3.92 1ronA12 PRO 5 HD3 0.01 0.15 0.17 -0.04 3.65 3.93 1ronA12 ASP 6 H 0.01 0.57 0.32 -0.55 8.40 8.76 1ronA12 ASP 6 HA 0.00 0.18 0.76 -0.75 4.63 4.82 1ronA12 ASP 6 HB2 0.00 0.01 0.01 -0.04 2.71 2.70 1ronA12 ASP 6 HB3 0.00 -0.01 0.16 -0.04 2.70 2.81 1ronA12 ASN 7 H 0.00 0.26 0.02 -0.55 8.53 8.26 1ronA12 ASN 7 HA -0.00 0.15 0.52 -0.75 4.76 4.68 1ronA12 ASN 7 HB2 -0.00 -0.02 -0.13 -0.04 2.88 2.68 1ronA12 ASN 7 HB3 -0.00 0.13 -0.02 -0.04 2.79 2.85 1ronA12 ASN 7 HD21 0.00 -0.08 -0.02 -0.04 7.03 6.89 1ronA12 ASN 7 HD22 0.01 0.03 0.13 -0.04 7.74 7.87 1ronA12 PRO 8 HA 0.00 0.10 0.31 -0.51 4.44 4.35 1ronA12 PRO 8 HB2 0.00 0.03 0.19 -0.04 2.28 2.47 1ronA12 PRO 8 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1ronA12 PRO 8 HG2 -0.00 0.01 -0.02 -0.04 2.03 1.98 1ronA12 PRO 8 HG3 -0.00 0.05 0.05 -0.04 2.03 2.10 1ronA12 PRO 8 HD2 -0.00 0.09 0.09 -0.04 3.68 3.81 1ronA12 PRO 8 HD3 -0.00 0.15 0.12 -0.04 3.65 3.88 1ronA12 GLY 9 H 0.00 0.77 0.11 -0.55 8.43 8.76 1ronA12 GLY 9 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 1ronA12 GLY 9 HA3 0.01 0.13 0.81 -0.51 4.01 4.44 1ronA12 GLU 10 H 0.00 0.25 0.04 -0.55 8.60 8.35 1ronA12 GLU 10 HA 0.00 0.17 0.83 -0.75 4.29 4.53 1ronA12 GLU 10 HB2 -0.00 -0.07 0.01 -0.04 2.09 1.99 1ronA12 GLU 10 HB3 0.01 0.12 -0.10 -0.04 1.99 1.98 1ronA12 GLU 10 HG2 0.01 -0.00 0.10 -0.04 2.34 2.40 1ronA12 GLU 10 HG3 -0.01 -0.06 0.08 -0.04 2.34 2.31 1ronA12 ASP 11 H -0.01 0.24 0.06 -0.55 8.40 8.14 1ronA12 ASP 11 HA -0.02 0.17 0.62 -0.75 4.63 4.65 1ronA12 ASP 11 HB2 -0.02 0.02 0.08 -0.04 2.71 2.75 1ronA12 ASP 11 HB3 -0.02 0.03 0.15 -0.04 2.70 2.82 1ronA12 ALA 12 H -0.03 0.02 -0.49 -0.55 8.40 7.36 1ronA12 ALA 12 HA -0.06 0.24 0.84 -0.75 4.34 4.60 1ronA12 ALA 12 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 1ronA12 PRO 13 HA -0.15 -0.07 0.28 -0.51 4.44 3.99 1ronA12 PRO 13 HB2 -0.13 0.02 0.08 -0.04 2.28 2.21 1ronA12 PRO 13 HB3 -0.08 0.12 0.07 -0.04 2.02 2.09 1ronA12 PRO 13 HG2 -0.06 0.05 -0.13 -0.04 2.03 1.86 1ronA12 PRO 13 HG3 -0.04 0.13 0.01 -0.04 2.03 2.09 1ronA12 PRO 13 HD2 -0.05 0.34 -0.31 -0.04 3.68 3.62 1ronA12 PRO 13 HD3 -0.04 0.15 -0.34 -0.04 3.65 3.38 1ronA12 ALA 14 H -0.07 0.20 -0.64 -0.55 8.40 7.35 1ronA12 ALA 14 HA -0.05 0.09 0.40 -0.75 4.34 4.03 1ronA12 ALA 14 HB3 -0.04 0.04 0.03 -0.04 1.41 1.40 1ronA12 GLU 15 H -0.08 0.39 -0.30 -0.55 8.60 8.07 1ronA12 GLU 15 HA -0.05 0.17 0.80 -0.75 4.29 4.45 1ronA12 GLU 15 HB2 -0.04 0.02 0.06 -0.04 2.09 2.09 1ronA12 GLU 15 HB3 -0.04 0.09 0.14 -0.04 1.99 2.14 1ronA12 GLU 15 HG2 -0.01 -0.04 -0.22 -0.04 2.34 2.02 1ronA12 GLU 15 HG3 -0.00 0.00 0.05 -0.04 2.34 2.36 1ronA12 ASP 16 H -0.16 0.17 0.07 -0.55 8.40 7.94 1ronA12 ASP 16 HA -0.19 0.14 0.63 -0.75 4.63 4.45 1ronA12 ASP 16 HB2 -0.14 0.03 0.08 -0.04 2.71 2.63 1ronA12 ASP 16 HB3 -0.41 0.00 0.08 -0.04 2.70 2.33 1ronA12 MET 17 H -0.44 0.56 0.05 -0.55 8.47 8.09 1ronA12 MET 17 HA -1.00 0.01 0.36 -0.75 4.52 3.13 1ronA12 MET 17 HB2 -0.26 -0.03 0.08 -0.04 2.15 1.90 1ronA12 MET 17 HB3 -0.29 -0.03 0.11 -0.04 2.03 1.78 1ronA12 MET 17 HG2 -0.10 -0.07 -0.08 -0.04 2.63 2.33 1ronA12 MET 17 HG3 -0.15 0.06 -0.04 -0.04 2.56 2.39 1ronA12 MET 17 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.04 1ronA12 ALA 18 H -0.22 0.14 -0.85 -0.55 8.40 6.93 1ronA12 ALA 18 HA 0.12 0.06 0.54 -0.75 4.34 4.30 1ronA12 ALA 18 HB3 0.02 0.14 0.21 -0.04 1.41 1.74 1ronA12 ARG 19 H -0.10 0.74 -0.03 -0.55 8.46 8.52 1ronA12 ARG 19 HA 0.06 0.02 0.38 -0.75 4.34 4.05 1ronA12 ARG 19 HB2 -0.04 0.08 0.30 -0.04 1.90 2.19 1ronA12 ARG 19 HB3 0.09 -0.10 0.12 -0.04 1.80 1.87 1ronA12 ARG 19 HG2 0.04 -0.04 0.08 -0.04 1.67 1.70 1ronA12 ARG 19 HG3 -0.01 0.17 0.14 -0.04 1.67 1.94 1ronA12 ARG 19 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.17 1ronA12 ARG 19 HD3 -0.01 -0.08 -0.06 -0.04 3.22 3.03 1ronA12 TYR 20 H -0.17 0.26 -0.89 -0.55 8.29 6.93 1ronA12 TYR 20 HA -0.04 -0.17 0.60 -0.75 4.56 4.20 1ronA12 TYR 20 HB2 -0.46 0.32 0.26 -0.04 3.06 3.13 1ronA12 TYR 20 HB3 -0.21 -0.08 0.05 -0.04 2.98 2.69 1ronA12 TYR 20 HD2 -0.09 -0.05 -0.13 -0.04 7.15 6.85 1ronA12 TYR 20 HE2 -0.03 0.01 -0.07 -0.04 6.85 6.72 1ronA12 TYR 21 H -0.15 0.74 -0.15 -0.55 8.29 8.18 1ronA12 TYR 21 HA 0.09 0.02 0.51 -0.75 4.56 4.43 1ronA12 TYR 21 HB2 0.06 0.19 0.14 -0.04 3.06 3.41 1ronA12 TYR 21 HB3 0.05 -0.05 0.14 -0.04 2.98 3.08 1ronA12 TYR 21 HD2 0.05 -0.01 0.11 -0.04 7.15 7.26 1ronA12 TYR 21 HE2 0.03 -0.05 -0.03 -0.04 6.85 6.76 1ronA12 SER 22 H 0.16 0.27 -0.79 -0.55 8.46 7.56 1ronA12 SER 22 HA 0.12 0.17 0.93 -0.75 4.49 4.95 1ronA12 SER 22 HB2 0.11 -0.03 0.04 -0.04 3.95 4.03 1ronA12 SER 22 HB3 0.12 0.17 0.21 -0.04 3.93 4.38 1ronA12 ALA 23 H 0.16 0.68 0.39 -0.55 8.40 9.08 1ronA12 ALA 23 HA 0.05 0.05 0.36 -0.75 4.34 4.04 1ronA12 ALA 23 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 1ronA12 LEU 24 H 0.04 0.56 0.15 -0.55 8.37 8.57 1ronA12 LEU 24 HA 0.17 0.04 0.45 -0.75 4.35 4.25 1ronA12 LEU 24 HB2 0.08 0.10 0.06 -0.04 1.64 1.85 1ronA12 LEU 24 HB3 0.05 -0.02 -0.06 -0.04 1.64 1.57 1ronA12 LEU 24 HG -0.04 0.01 0.01 -0.04 1.64 1.58 1ronA12 LEU 24 HD13 -0.19 -0.02 -0.03 -0.04 0.93 0.65 1ronA12 LEU 24 HD23 -0.12 -0.02 0.05 -0.04 0.89 0.76 1ronA12 ARG 25 H 0.13 0.33 -0.38 -0.55 8.46 7.98 1ronA12 ARG 25 HA 0.09 0.01 0.43 -0.75 4.34 4.11 1ronA12 ARG 25 HB2 0.11 0.16 0.17 -0.04 1.90 2.30 1ronA12 ARG 25 HB3 0.10 0.09 0.11 -0.04 1.80 2.06 1ronA12 ARG 25 HG2 0.03 -0.09 -0.09 -0.04 1.67 1.49 1ronA12 ARG 25 HG3 0.05 -0.03 0.06 -0.04 1.67 1.70 1ronA12 ARG 25 HD2 -0.00 -0.06 -0.02 -0.04 3.22 3.10 1ronA12 ARG 25 HD3 0.04 0.07 0.09 -0.04 3.22 3.39 1ronA12 HIS 26 H 0.15 0.58 -0.37 -0.55 8.41 8.23 1ronA12 HIS 26 HA -0.01 -0.03 0.29 -0.75 4.63 4.13 1ronA12 HIS 26 HB2 -0.01 0.15 0.11 -0.04 3.26 3.47 1ronA12 HIS 26 HB3 -0.10 0.07 0.09 -0.04 3.20 3.22 1ronA12 HIS 26 HD2 -0.03 -0.01 -0.03 -0.04 6.97 6.86 1ronA12 HIS 26 HE1 -0.06 -0.00 -0.02 -0.04 7.75 7.63 1ronA12 TYR 27 H 0.19 0.39 -0.50 -0.55 8.29 7.81 1ronA12 TYR 27 HA 0.02 0.00 0.51 -0.75 4.56 4.34 1ronA12 TYR 27 HB2 -0.03 0.05 0.33 -0.04 3.06 3.38 1ronA12 TYR 27 HB3 -0.02 -0.05 -0.04 -0.04 2.98 2.83 1ronA12 TYR 27 HD2 -0.08 -0.01 -0.12 -0.04 7.15 6.90 1ronA12 TYR 27 HE2 -0.10 -0.02 -0.05 -0.04 6.85 6.65 1ronA12 ILE 28 H 0.17 0.84 0.06 -0.55 8.25 8.77 1ronA12 ILE 28 HA 0.09 -0.03 0.28 -0.75 4.18 3.77 1ronA12 ILE 28 HB 0.08 0.12 0.21 -0.04 1.89 2.26 1ronA12 ILE 28 HG12 0.04 -0.00 0.04 -0.04 1.49 1.53 1ronA12 ILE 28 HG13 0.04 -0.04 0.10 -0.04 1.21 1.27 1ronA12 ILE 28 HG23 0.05 0.04 -0.06 -0.04 0.93 0.91 1ronA12 ILE 28 HD13 0.03 -0.01 0.03 -0.04 0.88 0.88 1ronA12 ASN 29 H 0.08 0.38 -0.77 -0.55 8.53 7.67 1ronA12 ASN 29 HA 0.03 0.04 0.58 -0.75 4.76 4.65 1ronA12 ASN 29 HB2 0.01 0.20 0.15 -0.04 2.88 3.21 1ronA12 ASN 29 HB3 -0.02 -0.06 0.02 -0.04 2.79 2.69 1ronA12 ASN 29 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.94 1ronA12 ASN 29 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 1ronA12 LEU 30 H 0.08 0.59 0.13 -0.55 8.37 8.62 1ronA12 LEU 30 HA 0.03 0.11 0.80 -0.75 4.35 4.53 1ronA12 LEU 30 HB2 0.10 -0.02 0.07 -0.04 1.64 1.75 1ronA12 LEU 30 HB3 -0.09 0.10 0.16 -0.04 1.64 1.77 1ronA12 LEU 30 HG -0.16 -0.03 0.01 -0.04 1.64 1.42 1ronA12 LEU 30 HD13 -0.13 -0.01 -0.12 -0.04 0.93 0.62 1ronA12 LEU 30 HD23 -0.02 -0.01 0.10 -0.04 0.89 0.92 1ronA12 ILE 31 H 0.06 0.51 -0.07 -0.55 8.25 8.19 1ronA12 ILE 31 HA 0.02 0.16 0.82 -0.75 4.18 4.42 1ronA12 ILE 31 HB 0.23 0.06 -0.01 -0.04 1.89 2.14 1ronA12 ILE 31 HG12 -0.02 -0.05 -0.05 -0.04 1.49 1.33 1ronA12 ILE 31 HG13 0.05 0.00 0.04 -0.04 1.21 1.27 1ronA12 ILE 31 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 1ronA12 ILE 31 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 1ronA12 THR 32 H 0.00 0.49 -0.04 -0.55 8.28 8.18 1ronA12 THR 32 HA -0.22 -0.00 0.37 -0.75 4.39 3.78 1ronA12 THR 32 HB 0.02 0.09 0.23 -0.04 4.32 4.62 1ronA12 THR 32 HG23 0.04 -0.06 0.08 -0.04 1.22 1.24 1ronA12 ARG 33 H -0.00 0.16 -0.55 -0.55 8.46 7.52 1ronA12 ARG 33 HA 0.10 0.04 0.33 -0.75 4.34 4.06 1ronA12 ARG 33 HB2 0.04 -0.01 0.02 -0.04 1.90 1.91 1ronA12 ARG 33 HB3 0.04 0.02 0.04 -0.04 1.80 1.86 1ronA12 ARG 33 HG2 0.02 0.02 -0.02 -0.04 1.67 1.65 1ronA12 ARG 33 HG3 0.00 0.00 -0.23 -0.04 1.67 1.40 1ronA12 ARG 33 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.13 1ronA12 ARG 33 HD3 0.00 0.03 0.02 -0.04 3.22 3.24 1ronA12 GLN 34 H -0.05 0.19 -0.53 -0.55 8.47 7.53 1ronA12 GLN 34 HA -0.01 0.04 0.40 -0.75 4.36 4.03 1ronA12 GLN 34 HB2 -0.04 0.11 0.31 -0.04 2.15 2.49 1ronA12 GLN 34 HB3 -0.02 -0.07 0.05 -0.04 2.02 1.94 1ronA12 GLN 34 HG2 -0.01 0.09 0.15 -0.04 2.40 2.59 1ronA12 GLN 34 HG3 0.01 -0.05 0.15 -0.04 2.39 2.46 1ronA12 GLN 34 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 1ronA12 GLN 34 HE22 0.00 -0.04 0.01 -0.04 7.69 7.62 1ronA12 ARG 35 H -0.19 0.36 0.02 -0.55 8.46 8.10 1ronA12 ARG 35 HA -0.08 0.00 0.31 -0.75 4.34 3.83 1ronA12 ARG 35 HB2 -0.20 -0.01 -0.07 -0.04 1.90 1.59 1ronA12 ARG 35 HB3 -0.15 -0.05 0.08 -0.04 1.80 1.64 1ronA12 ARG 35 HG2 -0.87 0.20 0.11 -0.04 1.67 1.07 1ronA12 ARG 35 HG3 -0.74 -0.05 0.00 -0.04 1.67 0.84 1ronA12 ARG 35 HD2 -0.18 0.04 0.00 -0.04 3.22 3.05 1ronA12 ARG 35 HD3 -0.25 -0.09 -0.20 -0.04 3.22 2.64 1ronA12 TYR 36 H -0.31 0.28 -0.54 -0.55 8.29 7.17 1ronA12 TYR 36 HA 0.01 0.07 0.43 -0.75 4.56 4.31 1ronA12 TYR 36 HB2 0.01 0.10 0.05 -0.04 3.06 3.17 1ronA12 TYR 36 HB3 0.01 -0.07 0.04 -0.04 2.98 2.92 1ronA12 TYR 36 HD2 0.01 -0.00 -0.15 -0.04 7.15 6.97 1ronA12 TYR 36 HE2 0.01 -0.05 -0.03 -0.04 6.85 6.73