============================================================================= 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 4.131 5.854 5.924 -99.200 -91.000 TYR 20 0.840 9.932 -3.459 23.240 -99.200 -91.000 TYR 21 0.840 15.099 -7.779 26.698 -99.200 -91.000 HIS 26 0.900 11.863 4.779 31.642 -99.200 -91.000 TYR 27 0.840 5.523 1.196 29.295 -99.200 -91.000 TYR 36 0.840 2.509 1.114 43.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ronA17 TYR 1 HA -0.00 -0.02 0.06 -0.75 4.56 3.84 1ronA17 TYR 1 HB2 -0.00 0.15 -0.07 -0.04 3.06 3.09 1ronA17 TYR 1 HB3 -0.00 -0.06 -0.01 -0.04 2.98 2.86 1ronA17 TYR 1 HD2 -0.00 -0.01 -0.00 -0.04 7.15 7.09 1ronA17 TYR 1 HE2 -0.00 -0.01 0.00 -0.04 6.85 6.81 1ronA17 PRO 2 HA 0.04 0.09 0.50 -0.51 4.44 4.56 1ronA17 PRO 2 HB2 0.01 0.03 0.22 -0.04 2.28 2.50 1ronA17 PRO 2 HB3 0.01 -0.05 0.12 -0.04 2.02 2.06 1ronA17 PRO 2 HG2 0.00 0.03 -0.05 -0.04 2.03 1.97 1ronA17 PRO 2 HG3 -0.01 -0.01 0.05 -0.04 2.03 2.02 1ronA17 PRO 2 HD2 -0.04 0.05 0.06 -0.04 3.68 3.71 1ronA17 PRO 2 HD3 -0.02 0.12 0.08 -0.04 3.65 3.78 1ronA17 SER 3 H 0.08 0.54 -0.84 -0.55 8.46 7.69 1ronA17 SER 3 HA 0.03 0.13 0.71 -0.75 4.49 4.60 1ronA17 SER 3 HB2 0.08 0.04 0.03 -0.04 3.95 4.05 1ronA17 SER 3 HB3 0.04 -0.04 0.11 -0.04 3.93 4.00 1ronA17 LYS 4 H 0.04 0.01 0.12 -0.55 8.42 8.03 1ronA17 LYS 4 HA 0.01 0.07 0.55 -0.75 4.32 4.19 1ronA17 LYS 4 HB2 0.01 -0.01 0.13 -0.04 1.87 1.96 1ronA17 LYS 4 HB3 0.01 -0.02 0.05 -0.04 1.79 1.78 1ronA17 LYS 4 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 1ronA17 LYS 4 HG3 0.02 -0.06 0.07 -0.04 1.46 1.45 1ronA17 LYS 4 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1ronA17 LYS 4 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 1ronA17 LYS 4 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1ronA17 LYS 4 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1ronA17 PRO 5 HA 0.00 0.11 0.64 -0.51 4.44 4.68 1ronA17 PRO 5 HB2 -0.03 0.04 0.18 -0.04 2.28 2.44 1ronA17 PRO 5 HB3 -0.04 -0.03 0.13 -0.04 2.02 2.04 1ronA17 PRO 5 HG2 0.09 0.19 -0.11 -0.04 2.03 2.15 1ronA17 PRO 5 HG3 -0.05 -0.01 0.04 -0.04 2.03 1.97 1ronA17 PRO 5 HD2 0.04 -0.16 0.16 -0.04 3.68 3.68 1ronA17 PRO 5 HD3 -0.00 0.09 0.06 -0.04 3.65 3.76 1ronA17 ASP 6 H 0.02 0.11 0.13 -0.55 8.40 8.11 1ronA17 ASP 6 HA 0.06 0.22 0.59 -0.75 4.63 4.74 1ronA17 ASP 6 HB2 0.02 -0.04 -0.09 -0.04 2.71 2.56 1ronA17 ASP 6 HB3 0.03 -0.11 0.11 -0.04 2.70 2.69 1ronA17 ASN 7 H 0.04 0.09 0.08 -0.55 8.53 8.19 1ronA17 ASN 7 HA 0.11 0.26 0.71 -0.75 4.76 5.09 1ronA17 ASN 7 HB2 0.04 0.02 0.07 -0.04 2.88 2.96 1ronA17 ASN 7 HB3 0.04 0.10 0.04 -0.04 2.79 2.92 1ronA17 ASN 7 HD21 0.02 0.09 0.06 -0.04 7.03 7.16 1ronA17 ASN 7 HD22 0.01 -0.01 0.05 -0.04 7.74 7.75 1ronA17 PRO 8 HA 0.02 0.12 0.11 -0.51 4.44 4.18 1ronA17 PRO 8 HB2 0.01 0.03 0.15 -0.04 2.28 2.43 1ronA17 PRO 8 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1ronA17 PRO 8 HG2 0.02 -0.02 -0.17 -0.04 2.03 1.82 1ronA17 PRO 8 HG3 0.03 0.05 0.03 -0.04 2.03 2.10 1ronA17 PRO 8 HD2 0.06 0.04 0.12 -0.04 3.68 3.86 1ronA17 PRO 8 HD3 0.08 0.22 0.21 -0.04 3.65 4.12 1ronA17 GLY 9 H 0.02 0.28 -0.88 -0.55 8.43 7.30 1ronA17 GLY 9 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 1ronA17 GLY 9 HA3 0.01 0.14 0.57 -0.51 4.01 4.22 1ronA17 GLU 10 H 0.01 0.09 -0.03 -0.55 8.60 8.13 1ronA17 GLU 10 HA -0.00 0.01 0.33 -0.75 4.29 3.88 1ronA17 GLU 10 HB2 -0.00 0.05 0.10 -0.04 2.09 2.20 1ronA17 GLU 10 HB3 -0.01 0.03 0.16 -0.04 1.99 2.13 1ronA17 GLU 10 HG2 -0.03 -0.22 -0.27 -0.04 2.34 1.78 1ronA17 GLU 10 HG3 -0.02 0.06 -0.02 -0.04 2.34 2.32 1ronA17 ASP 11 H -0.01 0.21 0.34 -0.55 8.40 8.39 1ronA17 ASP 11 HA -0.01 0.13 0.55 -0.75 4.63 4.54 1ronA17 ASP 11 HB2 -0.01 -0.04 0.12 -0.04 2.71 2.75 1ronA17 ASP 11 HB3 -0.01 -0.03 0.17 -0.04 2.70 2.79 1ronA17 ALA 12 H -0.02 -0.00 -0.44 -0.55 8.40 7.39 1ronA17 ALA 12 HA -0.03 0.22 0.83 -0.75 4.34 4.61 1ronA17 ALA 12 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1ronA17 PRO 13 HA -0.14 -0.06 0.53 -0.51 4.44 4.26 1ronA17 PRO 13 HB2 -0.12 0.01 0.09 -0.04 2.28 2.22 1ronA17 PRO 13 HB3 -0.07 0.10 0.05 -0.04 2.02 2.06 1ronA17 PRO 13 HG2 -0.05 0.03 -0.15 -0.04 2.03 1.82 1ronA17 PRO 13 HG3 -0.03 0.14 -0.01 -0.04 2.03 2.08 1ronA17 PRO 13 HD2 -0.03 0.34 -0.28 -0.04 3.68 3.67 1ronA17 PRO 13 HD3 -0.03 0.27 -0.40 -0.04 3.65 3.45 1ronA17 ALA 14 H -0.06 0.17 -0.70 -0.55 8.40 7.27 1ronA17 ALA 14 HA -0.05 0.12 0.43 -0.75 4.34 4.09 1ronA17 ALA 14 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 1ronA17 GLU 15 H -0.08 0.31 -0.33 -0.55 8.60 7.95 1ronA17 GLU 15 HA -0.07 0.16 0.79 -0.75 4.29 4.43 1ronA17 GLU 15 HB2 -0.04 0.02 0.06 -0.04 2.09 2.09 1ronA17 GLU 15 HB3 -0.07 0.12 0.15 -0.04 1.99 2.15 1ronA17 GLU 15 HG2 -0.06 -0.03 -0.17 -0.04 2.34 2.05 1ronA17 GLU 15 HG3 -0.03 0.00 0.07 -0.04 2.34 2.33 1ronA17 ASP 16 H -0.18 0.14 0.07 -0.55 8.40 7.88 1ronA17 ASP 16 HA -0.24 0.13 0.57 -0.75 4.63 4.34 1ronA17 ASP 16 HB2 -0.18 0.02 0.11 -0.04 2.71 2.61 1ronA17 ASP 16 HB3 -0.45 0.04 0.06 -0.04 2.70 2.30 1ronA17 MET 17 H -0.43 0.64 -0.18 -0.55 8.47 7.94 1ronA17 MET 17 HA -1.11 0.03 0.34 -0.75 4.52 3.03 1ronA17 MET 17 HB2 -0.25 -0.04 0.08 -0.04 2.15 1.90 1ronA17 MET 17 HB3 -0.30 0.03 0.11 -0.04 2.03 1.82 1ronA17 MET 17 HG2 -0.11 -0.04 -0.00 -0.04 2.63 2.44 1ronA17 MET 17 HG3 -0.17 0.04 -0.04 -0.04 2.56 2.35 1ronA17 MET 17 HE3 0.05 -0.01 -0.02 -0.04 2.10 2.08 1ronA17 ALA 18 H -0.25 0.11 -0.89 -0.55 8.40 6.83 1ronA17 ALA 18 HA 0.07 0.08 0.61 -0.75 4.34 4.34 1ronA17 ALA 18 HB3 -0.00 0.14 0.24 -0.04 1.41 1.75 1ronA17 ARG 19 H -0.15 0.72 -0.05 -0.55 8.46 8.42 1ronA17 ARG 19 HA 0.03 0.01 0.34 -0.75 4.34 3.97 1ronA17 ARG 19 HB2 -0.12 0.06 0.26 -0.04 1.90 2.05 1ronA17 ARG 19 HB3 0.03 -0.07 0.20 -0.04 1.80 1.92 1ronA17 ARG 19 HG2 0.00 -0.04 0.06 -0.04 1.67 1.66 1ronA17 ARG 19 HG3 -0.04 0.08 0.13 -0.04 1.67 1.80 1ronA17 ARG 19 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.08 1ronA17 ARG 19 HD3 -0.08 -0.09 -0.25 -0.04 3.22 2.76 1ronA17 TYR 20 H -0.22 0.22 -1.75 -0.55 8.29 5.99 1ronA17 TYR 20 HA -0.12 -0.08 0.94 -0.75 4.56 4.55 1ronA17 TYR 20 HB2 -0.53 0.30 0.25 -0.04 3.06 3.05 1ronA17 TYR 20 HB3 -0.30 -0.05 0.04 -0.04 2.98 2.63 1ronA17 TYR 20 HD2 -0.15 0.02 -0.22 -0.04 7.15 6.76 1ronA17 TYR 20 HE2 -0.09 0.01 -0.08 -0.04 6.85 6.64 1ronA17 TYR 21 H -0.23 0.66 0.13 -0.55 8.29 8.30 1ronA17 TYR 21 HA 0.06 0.06 0.53 -0.75 4.56 4.45 1ronA17 TYR 21 HB2 0.04 0.14 0.17 -0.04 3.06 3.37 1ronA17 TYR 21 HB3 0.04 -0.02 0.16 -0.04 2.98 3.11 1ronA17 TYR 21 HD2 0.03 -0.02 0.12 -0.04 7.15 7.25 1ronA17 TYR 21 HE2 0.02 -0.04 -0.01 -0.04 6.85 6.78 1ronA17 SER 22 H 0.13 0.03 -0.92 -0.55 8.46 7.15 1ronA17 SER 22 HA 0.12 0.20 0.85 -0.75 4.49 4.90 1ronA17 SER 22 HB2 0.10 0.02 -0.05 -0.04 3.95 3.98 1ronA17 SER 22 HB3 0.11 0.11 0.02 -0.04 3.93 4.13 1ronA17 ALA 23 H 0.14 0.50 0.13 -0.55 8.40 8.63 1ronA17 ALA 23 HA 0.12 0.04 0.43 -0.75 4.34 4.18 1ronA17 ALA 23 HB3 -0.04 0.01 0.17 -0.04 1.41 1.51 1ronA17 LEU 24 H -0.05 0.55 0.17 -0.55 8.37 8.49 1ronA17 LEU 24 HA -0.17 0.06 0.49 -0.75 4.35 3.97 1ronA17 LEU 24 HB2 0.00 0.10 0.08 -0.04 1.64 1.78 1ronA17 LEU 24 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.51 1ronA17 LEU 24 HG -0.14 0.01 0.01 -0.04 1.64 1.48 1ronA17 LEU 24 HD13 -0.47 -0.01 -0.02 -0.04 0.93 0.39 1ronA17 LEU 24 HD23 -0.28 -0.02 0.07 -0.04 0.89 0.62 1ronA17 ARG 25 H 0.09 0.30 -0.41 -0.55 8.46 7.89 1ronA17 ARG 25 HA 0.08 0.03 0.41 -0.75 4.34 4.11 1ronA17 ARG 25 HB2 0.10 0.15 0.13 -0.04 1.90 2.24 1ronA17 ARG 25 HB3 0.11 0.03 0.03 -0.04 1.80 1.93 1ronA17 ARG 25 HG2 0.04 -0.08 -0.13 -0.04 1.67 1.46 1ronA17 ARG 25 HG3 0.05 -0.03 0.05 -0.04 1.67 1.70 1ronA17 ARG 25 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 1ronA17 ARG 25 HD3 0.05 0.07 0.10 -0.04 3.22 3.40 1ronA17 HIS 26 H 0.18 0.52 -0.41 -0.55 8.41 8.16 1ronA17 HIS 26 HA 0.04 -0.02 0.31 -0.75 4.63 4.21 1ronA17 HIS 26 HB2 0.07 0.13 0.13 -0.04 3.26 3.55 1ronA17 HIS 26 HB3 0.12 0.05 0.10 -0.04 3.20 3.43 1ronA17 HIS 26 HD2 0.04 -0.01 -0.02 -0.04 6.97 6.93 1ronA17 HIS 26 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 1ronA17 TYR 27 H 0.30 0.40 -0.51 -0.55 8.29 7.93 1ronA17 TYR 27 HA 0.00 0.00 0.51 -0.75 4.56 4.32 1ronA17 TYR 27 HB2 -0.03 0.06 0.35 -0.04 3.06 3.40 1ronA17 TYR 27 HB3 -0.03 -0.04 -0.00 -0.04 2.98 2.86 1ronA17 TYR 27 HD2 -0.07 0.09 0.03 -0.04 7.15 7.17 1ronA17 TYR 27 HE2 -0.08 -0.01 -0.01 -0.04 6.85 6.70 1ronA17 ILE 28 H 0.17 0.82 -0.04 -0.55 8.25 8.65 1ronA17 ILE 28 HA 0.05 -0.04 0.28 -0.75 4.18 3.71 1ronA17 ILE 28 HB 0.07 0.23 0.28 -0.04 1.89 2.42 1ronA17 ILE 28 HG12 0.04 -0.02 0.04 -0.04 1.49 1.50 1ronA17 ILE 28 HG13 0.03 -0.06 0.10 -0.04 1.21 1.23 1ronA17 ILE 28 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 1ronA17 ILE 28 HD13 0.06 -0.02 0.03 -0.04 0.88 0.91 1ronA17 ASN 29 H 0.07 0.40 -0.63 -0.55 8.53 7.83 1ronA17 ASN 29 HA 0.00 0.04 0.54 -0.75 4.76 4.58 1ronA17 ASN 29 HB2 0.04 0.23 0.16 -0.04 2.88 3.27 1ronA17 ASN 29 HB3 -0.03 -0.05 0.01 -0.04 2.79 2.68 1ronA17 ASN 29 HD21 0.02 0.13 -0.31 -0.04 7.03 6.84 1ronA17 ASN 29 HD22 0.00 -0.11 -0.11 -0.04 7.74 7.48 1ronA17 LEU 30 H 0.03 0.60 0.05 -0.55 8.37 8.50 1ronA17 LEU 30 HA -0.02 0.13 0.82 -0.75 4.35 4.52 1ronA17 LEU 30 HB2 0.07 -0.01 0.07 -0.04 1.64 1.73 1ronA17 LEU 30 HB3 -0.08 0.13 0.21 -0.04 1.64 1.85 1ronA17 LEU 30 HG -0.12 -0.02 0.02 -0.04 1.64 1.48 1ronA17 LEU 30 HD13 -0.22 -0.01 -0.21 -0.04 0.93 0.44 1ronA17 LEU 30 HD23 -0.05 -0.02 0.09 -0.04 0.89 0.88 1ronA17 ILE 31 H -0.08 0.73 0.08 -0.55 8.25 8.43 1ronA17 ILE 31 HA -0.15 0.05 0.48 -0.75 4.18 3.81 1ronA17 ILE 31 HB -0.13 0.10 0.01 -0.04 1.89 1.83 1ronA17 ILE 31 HG12 -0.09 -0.08 -0.02 -0.04 1.49 1.27 1ronA17 ILE 31 HG13 -0.10 0.00 0.01 -0.04 1.21 1.09 1ronA17 ILE 31 HG23 -0.04 0.00 -0.08 -0.04 0.93 0.77 1ronA17 ILE 31 HD13 0.07 -0.00 -0.06 -0.04 0.88 0.84 1ronA17 THR 32 H -0.12 0.56 -0.14 -0.55 8.28 8.03 1ronA17 THR 32 HA -0.55 -0.01 0.33 -0.75 4.39 3.41 1ronA17 THR 32 HB -0.10 0.07 0.17 -0.04 4.32 4.43 1ronA17 THR 32 HG23 -0.04 -0.05 -0.01 -0.04 1.22 1.07 1ronA17 ARG 33 H -0.13 0.15 -0.72 -0.55 8.46 7.20 1ronA17 ARG 33 HA -0.01 0.02 0.36 -0.75 4.34 3.96 1ronA17 ARG 33 HB2 -0.05 0.10 0.05 -0.04 1.90 1.96 1ronA17 ARG 33 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.76 1ronA17 ARG 33 HG2 -0.02 -0.06 0.01 -0.04 1.67 1.56 1ronA17 ARG 33 HG3 -0.05 0.05 0.05 -0.04 1.67 1.69 1ronA17 ARG 33 HD2 -0.00 0.04 0.10 -0.04 3.22 3.32 1ronA17 ARG 33 HD3 -0.01 -0.03 0.08 -0.04 3.22 3.22 1ronA17 GLN 34 H -0.13 0.21 -0.14 -0.55 8.47 7.86 1ronA17 GLN 34 HA -0.06 -0.01 0.33 -0.75 4.36 3.87 1ronA17 GLN 34 HB2 -0.12 0.04 0.29 -0.04 2.15 2.32 1ronA17 GLN 34 HB3 -0.08 -0.06 0.02 -0.04 2.02 1.86 1ronA17 GLN 34 HG2 -0.10 0.21 0.17 -0.04 2.40 2.64 1ronA17 GLN 34 HG3 -0.14 -0.10 -0.02 -0.04 2.39 2.09 1ronA17 GLN 34 HE21 -0.09 -0.03 -0.01 -0.04 6.97 6.80 1ronA17 GLN 34 HE22 -0.06 -0.02 -0.00 -0.04 7.69 7.56 1ronA17 ARG 35 H -0.20 0.61 -0.00 -0.55 8.46 8.32 1ronA17 ARG 35 HA -0.04 0.01 0.34 -0.75 4.34 3.90 1ronA17 ARG 35 HB2 -0.02 -0.03 -0.02 -0.04 1.90 1.78 1ronA17 ARG 35 HB3 -0.09 -0.07 0.05 -0.04 1.80 1.65 1ronA17 ARG 35 HG2 -0.54 0.22 0.08 -0.04 1.67 1.39 1ronA17 ARG 35 HG3 -0.78 0.01 -0.03 -0.04 1.67 0.83 1ronA17 ARG 35 HD2 -0.14 -0.05 -0.14 -0.04 3.22 2.86 1ronA17 ARG 35 HD3 -0.27 -0.05 -0.14 -0.04 3.22 2.71 1ronA17 TYR 36 H -0.31 0.42 -0.39 -0.55 8.29 7.46 1ronA17 TYR 36 HA -0.00 0.04 0.39 -0.75 4.56 4.24 1ronA17 TYR 36 HB2 -0.00 0.13 0.12 -0.04 3.06 3.27 1ronA17 TYR 36 HB3 -0.00 -0.10 0.07 -0.04 2.98 2.91 1ronA17 TYR 36 HD2 0.00 -0.04 -0.15 -0.04 7.15 6.93 1ronA17 TYR 36 HE2 0.00 -0.06 -0.04 -0.04 6.85 6.72