============================================================================= 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 11.829 -13.129 -1.711 -99.200 -91.000 TYR 20 0.840 10.111 -2.979 23.097 -99.200 -91.000 TYR 21 0.840 14.904 -7.710 26.614 -99.200 -91.000 HIS 26 0.900 11.833 4.787 31.912 -99.200 -91.000 TYR 27 0.840 5.747 1.744 29.350 -99.200 -91.000 TYR 36 0.840 1.961 -0.060 42.515 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ronA9 TYR 1 HA -0.00 -0.08 0.16 -0.75 4.56 3.89 1ronA9 TYR 1 HB2 -0.00 -0.09 0.04 -0.04 3.06 2.97 1ronA9 TYR 1 HB3 -0.00 0.09 -0.05 -0.04 2.98 2.98 1ronA9 TYR 1 HD2 -0.00 0.12 -0.04 -0.04 7.15 7.19 1ronA9 TYR 1 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.77 1ronA9 PRO 2 HA -0.06 0.07 0.67 -0.51 4.44 4.61 1ronA9 PRO 2 HB2 -0.10 0.03 0.06 -0.04 2.28 2.24 1ronA9 PRO 2 HB3 -0.16 -0.02 0.12 -0.04 2.02 1.93 1ronA9 PRO 2 HG2 -0.47 0.09 -0.07 -0.04 2.03 1.53 1ronA9 PRO 2 HG3 -0.44 -0.01 0.03 -0.04 2.03 1.58 1ronA9 PRO 2 HD2 -1.80 0.07 0.16 -0.04 3.68 2.07 1ronA9 PRO 2 HD3 -0.45 0.08 0.07 -0.04 3.65 3.31 1ronA9 SER 3 H -0.00 0.02 0.10 -0.55 8.46 8.03 1ronA9 SER 3 HA 0.05 0.01 0.37 -0.75 4.49 4.17 1ronA9 SER 3 HB2 0.02 -0.06 0.12 -0.04 3.95 3.99 1ronA9 SER 3 HB3 0.02 0.17 0.10 -0.04 3.93 4.18 1ronA9 LYS 4 H 0.07 0.06 0.21 -0.55 8.42 8.20 1ronA9 LYS 4 HA 0.12 0.10 0.65 -0.75 4.32 4.44 1ronA9 LYS 4 HB2 0.00 -0.04 0.08 -0.04 1.87 1.87 1ronA9 LYS 4 HB3 0.07 0.03 0.08 -0.04 1.79 1.93 1ronA9 LYS 4 HG2 0.03 -0.09 0.09 -0.04 1.46 1.45 1ronA9 LYS 4 HG3 0.01 0.21 -0.21 -0.04 1.46 1.44 1ronA9 LYS 4 HD2 0.01 0.00 0.01 -0.04 1.69 1.68 1ronA9 LYS 4 HD3 0.00 0.01 -0.03 -0.04 1.68 1.63 1ronA9 LYS 4 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.86 1ronA9 LYS 4 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.88 1ronA9 PRO 5 HA 0.02 0.12 0.49 -0.51 4.44 4.56 1ronA9 PRO 5 HB2 0.01 -0.10 0.13 -0.04 2.28 2.28 1ronA9 PRO 5 HB3 0.02 0.04 0.11 -0.04 2.02 2.14 1ronA9 PRO 5 HG2 0.00 0.02 -0.08 -0.04 2.03 1.93 1ronA9 PRO 5 HG3 0.01 0.02 0.04 -0.04 2.03 2.07 1ronA9 PRO 5 HD2 0.02 0.08 0.19 -0.04 3.68 3.94 1ronA9 PRO 5 HD3 0.05 0.15 0.15 -0.04 3.65 3.97 1ronA9 ASP 6 H 0.01 0.03 0.08 -0.55 8.40 7.97 1ronA9 ASP 6 HA 0.00 -0.01 0.32 -0.75 4.63 4.18 1ronA9 ASP 6 HB2 -0.00 -0.04 -0.15 -0.04 2.71 2.48 1ronA9 ASP 6 HB3 -0.00 0.30 0.11 -0.04 2.70 3.08 1ronA9 ASN 7 H 0.00 0.08 0.11 -0.55 8.53 8.17 1ronA9 ASN 7 HA 0.00 0.04 0.38 -0.75 4.76 4.42 1ronA9 ASN 7 HB2 0.00 -0.01 0.07 -0.04 2.88 2.90 1ronA9 ASN 7 HB3 0.00 -0.02 0.13 -0.04 2.79 2.86 1ronA9 ASN 7 HD21 0.00 -0.04 -0.28 -0.04 7.03 6.67 1ronA9 ASN 7 HD22 0.00 0.00 -0.03 -0.04 7.74 7.67 1ronA9 PRO 8 HA 0.00 0.05 0.23 -0.51 4.44 4.22 1ronA9 PRO 8 HB2 0.00 0.04 0.18 -0.04 2.28 2.46 1ronA9 PRO 8 HB3 0.00 -0.03 0.06 -0.04 2.02 2.01 1ronA9 PRO 8 HG2 0.00 0.15 -0.12 -0.04 2.03 2.02 1ronA9 PRO 8 HG3 -0.00 -0.01 0.01 -0.04 2.03 1.99 1ronA9 PRO 8 HD2 0.00 0.20 -0.40 -0.04 3.68 3.44 1ronA9 PRO 8 HD3 -0.00 -0.03 0.07 -0.04 3.65 3.65 1ronA9 GLY 9 H 0.01 0.51 -0.62 -0.55 8.43 7.78 1ronA9 GLY 9 HA2 0.02 0.10 0.76 -0.51 4.01 4.38 1ronA9 GLY 9 HA3 0.02 0.36 0.27 -0.51 4.01 4.15 1ronA9 GLU 10 H 0.00 0.17 0.01 -0.55 8.60 8.24 1ronA9 GLU 10 HA -0.00 0.08 0.79 -0.75 4.29 4.40 1ronA9 GLU 10 HB2 0.00 0.09 0.12 -0.04 2.09 2.26 1ronA9 GLU 10 HB3 -0.00 0.02 0.22 -0.04 1.99 2.19 1ronA9 GLU 10 HG2 -0.01 -0.11 -0.22 -0.04 2.34 1.96 1ronA9 GLU 10 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.32 1ronA9 ASP 11 H -0.00 0.28 0.19 -0.55 8.40 8.32 1ronA9 ASP 11 HA -0.01 0.20 0.81 -0.75 4.63 4.88 1ronA9 ASP 11 HB2 0.00 0.07 0.01 -0.04 2.71 2.75 1ronA9 ASP 11 HB3 -0.00 -0.03 0.16 -0.04 2.70 2.79 1ronA9 ALA 12 H -0.02 0.09 -0.05 -0.55 8.40 7.87 1ronA9 ALA 12 HA -0.03 0.20 0.91 -0.75 4.34 4.67 1ronA9 ALA 12 HB3 -0.02 0.03 0.16 -0.04 1.41 1.54 1ronA9 PRO 13 HA -0.13 0.02 0.83 -0.51 4.44 4.64 1ronA9 PRO 13 HB2 -0.15 -0.00 0.11 -0.04 2.28 2.20 1ronA9 PRO 13 HB3 -0.07 0.10 0.03 -0.04 2.02 2.03 1ronA9 PRO 13 HG2 -0.06 0.07 -0.18 -0.04 2.03 1.81 1ronA9 PRO 13 HG3 -0.04 0.14 -0.05 -0.04 2.03 2.05 1ronA9 PRO 13 HD2 -0.04 0.39 -0.32 -0.04 3.68 3.67 1ronA9 PRO 13 HD3 -0.03 0.03 -0.46 -0.04 3.65 3.16 1ronA9 ALA 14 H -0.06 0.22 -0.35 -0.55 8.40 7.66 1ronA9 ALA 14 HA -0.06 0.12 0.39 -0.75 4.34 4.04 1ronA9 ALA 14 HB3 -0.02 0.05 0.06 -0.04 1.41 1.46 1ronA9 GLU 15 H -0.08 0.10 -0.60 -0.55 8.60 7.48 1ronA9 GLU 15 HA -0.06 0.17 0.70 -0.75 4.29 4.35 1ronA9 GLU 15 HB2 -0.04 0.03 0.03 -0.04 2.09 2.07 1ronA9 GLU 15 HB3 -0.06 0.12 0.11 -0.04 1.99 2.11 1ronA9 GLU 15 HG2 -0.04 -0.07 -0.02 -0.04 2.34 2.17 1ronA9 GLU 15 HG3 -0.02 0.04 0.02 -0.04 2.34 2.33 1ronA9 ASP 16 H -0.19 0.06 0.00 -0.55 8.40 7.73 1ronA9 ASP 16 HA -0.21 0.16 0.73 -0.75 4.63 4.55 1ronA9 ASP 16 HB2 -0.16 0.05 0.15 -0.04 2.71 2.71 1ronA9 ASP 16 HB3 -0.46 0.03 0.12 -0.04 2.70 2.35 1ronA9 MET 17 H -0.46 0.68 0.04 -0.55 8.47 8.18 1ronA9 MET 17 HA -0.99 0.01 0.35 -0.75 4.52 3.14 1ronA9 MET 17 HB2 -0.24 -0.02 0.09 -0.04 2.15 1.94 1ronA9 MET 17 HB3 -0.30 -0.01 0.10 -0.04 2.03 1.78 1ronA9 MET 17 HG2 -0.11 -0.05 -0.06 -0.04 2.63 2.37 1ronA9 MET 17 HG3 -0.18 0.06 -0.05 -0.04 2.56 2.35 1ronA9 MET 17 HE3 0.04 -0.01 -0.02 -0.04 2.10 2.06 1ronA9 ALA 18 H -0.27 0.05 -1.11 -0.55 8.40 6.52 1ronA9 ALA 18 HA -0.05 0.12 0.67 -0.75 4.34 4.32 1ronA9 ALA 18 HB3 -0.01 0.16 0.19 -0.04 1.41 1.71 1ronA9 ARG 19 H -0.12 0.67 0.02 -0.55 8.46 8.48 1ronA9 ARG 19 HA 0.04 0.03 0.38 -0.75 4.34 4.04 1ronA9 ARG 19 HB2 -0.05 0.05 0.32 -0.04 1.90 2.18 1ronA9 ARG 19 HB3 0.07 -0.08 0.14 -0.04 1.80 1.89 1ronA9 ARG 19 HG2 0.02 -0.04 0.09 -0.04 1.67 1.70 1ronA9 ARG 19 HG3 -0.02 0.11 0.18 -0.04 1.67 1.89 1ronA9 ARG 19 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.15 1ronA9 ARG 19 HD3 -0.05 -0.07 -0.13 -0.04 3.22 2.93 1ronA9 TYR 20 H -0.17 0.26 -0.98 -0.55 8.29 6.84 1ronA9 TYR 20 HA -0.04 -0.16 0.59 -0.75 4.56 4.20 1ronA9 TYR 20 HB2 -0.45 0.31 0.18 -0.04 3.06 3.05 1ronA9 TYR 20 HB3 -0.21 -0.03 0.00 -0.04 2.98 2.71 1ronA9 TYR 20 HD2 -0.08 -0.04 -0.11 -0.04 7.15 6.88 1ronA9 TYR 20 HE2 -0.03 0.02 -0.06 -0.04 6.85 6.73 1ronA9 TYR 21 H -0.17 0.73 -0.19 -0.55 8.29 8.11 1ronA9 TYR 21 HA 0.09 0.03 0.49 -0.75 4.56 4.41 1ronA9 TYR 21 HB2 0.06 0.16 0.12 -0.04 3.06 3.36 1ronA9 TYR 21 HB3 0.05 -0.04 0.13 -0.04 2.98 3.08 1ronA9 TYR 21 HD2 0.05 -0.03 0.09 -0.04 7.15 7.22 1ronA9 TYR 21 HE2 0.04 -0.06 0.00 -0.04 6.85 6.79 1ronA9 SER 22 H 0.16 0.23 -0.85 -0.55 8.46 7.46 1ronA9 SER 22 HA 0.11 0.17 0.92 -0.75 4.49 4.94 1ronA9 SER 22 HB2 0.10 -0.03 0.01 -0.04 3.95 3.99 1ronA9 SER 22 HB3 0.11 0.17 0.18 -0.04 3.93 4.35 1ronA9 ALA 23 H 0.16 0.58 0.44 -0.55 8.40 9.02 1ronA9 ALA 23 HA 0.05 0.05 0.37 -0.75 4.34 4.07 1ronA9 ALA 23 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 1ronA9 LEU 24 H 0.04 0.54 0.16 -0.55 8.37 8.56 1ronA9 LEU 24 HA 0.17 0.05 0.47 -0.75 4.35 4.28 1ronA9 LEU 24 HB2 0.09 0.11 0.05 -0.04 1.64 1.85 1ronA9 LEU 24 HB3 0.05 -0.01 -0.05 -0.04 1.64 1.58 1ronA9 LEU 24 HG -0.04 0.02 0.00 -0.04 1.64 1.58 1ronA9 LEU 24 HD13 -0.20 -0.02 -0.04 -0.04 0.93 0.63 1ronA9 LEU 24 HD23 -0.13 -0.02 0.04 -0.04 0.89 0.74 1ronA9 ARG 25 H 0.13 0.32 -0.40 -0.55 8.46 7.95 1ronA9 ARG 25 HA 0.08 0.02 0.43 -0.75 4.34 4.12 1ronA9 ARG 25 HB2 0.11 0.15 0.16 -0.04 1.90 2.27 1ronA9 ARG 25 HB3 0.10 0.05 0.09 -0.04 1.80 2.00 1ronA9 ARG 25 HG2 0.03 -0.09 -0.04 -0.04 1.67 1.54 1ronA9 ARG 25 HG3 0.04 -0.02 0.05 -0.04 1.67 1.71 1ronA9 ARG 25 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 1ronA9 ARG 25 HD3 0.03 0.05 0.07 -0.04 3.22 3.34 1ronA9 HIS 26 H 0.14 0.54 -0.41 -0.55 8.41 8.13 1ronA9 HIS 26 HA -0.02 -0.02 0.30 -0.75 4.63 4.13 1ronA9 HIS 26 HB2 -0.03 0.16 0.15 -0.04 3.26 3.50 1ronA9 HIS 26 HB3 -0.12 0.08 0.11 -0.04 3.20 3.22 1ronA9 HIS 26 HD2 -0.04 -0.01 -0.02 -0.04 6.97 6.85 1ronA9 HIS 26 HE1 -0.08 -0.00 -0.01 -0.04 7.75 7.62 1ronA9 TYR 27 H 0.16 0.35 -0.54 -0.55 8.29 7.72 1ronA9 TYR 27 HA 0.01 0.01 0.51 -0.75 4.56 4.34 1ronA9 TYR 27 HB2 -0.03 0.04 0.32 -0.04 3.06 3.34 1ronA9 TYR 27 HB3 -0.03 -0.05 -0.04 -0.04 2.98 2.82 1ronA9 TYR 27 HD2 -0.08 -0.01 -0.11 -0.04 7.15 6.90 1ronA9 TYR 27 HE2 -0.10 -0.02 -0.05 -0.04 6.85 6.65 1ronA9 ILE 28 H 0.16 0.84 0.05 -0.55 8.25 8.75 1ronA9 ILE 28 HA 0.07 -0.03 0.29 -0.75 4.18 3.76 1ronA9 ILE 28 HB 0.07 0.13 0.20 -0.04 1.89 2.25 1ronA9 ILE 28 HG12 0.04 0.00 0.04 -0.04 1.49 1.53 1ronA9 ILE 28 HG13 0.03 -0.04 0.09 -0.04 1.21 1.25 1ronA9 ILE 28 HG23 0.04 0.04 -0.07 -0.04 0.93 0.90 1ronA9 ILE 28 HD13 0.02 -0.01 0.03 -0.04 0.88 0.87 1ronA9 ASN 29 H 0.07 0.36 -0.81 -0.55 8.53 7.61 1ronA9 ASN 29 HA 0.02 0.03 0.56 -0.75 4.76 4.62 1ronA9 ASN 29 HB2 0.00 0.22 0.16 -0.04 2.88 3.22 1ronA9 ASN 29 HB3 -0.03 -0.06 0.02 -0.04 2.79 2.68 1ronA9 ASN 29 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.94 1ronA9 ASN 29 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 1ronA9 LEU 30 H 0.06 0.59 0.13 -0.55 8.37 8.61 1ronA9 LEU 30 HA 0.02 0.11 0.80 -0.75 4.35 4.53 1ronA9 LEU 30 HB2 0.08 -0.02 0.07 -0.04 1.64 1.72 1ronA9 LEU 30 HB3 -0.11 0.10 0.16 -0.04 1.64 1.74 1ronA9 LEU 30 HG -0.15 -0.03 0.02 -0.04 1.64 1.43 1ronA9 LEU 30 HD13 -0.12 -0.01 -0.13 -0.04 0.93 0.63 1ronA9 LEU 30 HD23 -0.02 -0.01 0.10 -0.04 0.89 0.92 1ronA9 ILE 31 H 0.04 0.51 -0.09 -0.55 8.25 8.16 1ronA9 ILE 31 HA 0.01 0.17 0.83 -0.75 4.18 4.43 1ronA9 ILE 31 HB 0.22 0.07 -0.01 -0.04 1.89 2.13 1ronA9 ILE 31 HG12 -0.05 -0.05 -0.04 -0.04 1.49 1.31 1ronA9 ILE 31 HG13 0.04 0.01 0.04 -0.04 1.21 1.26 1ronA9 ILE 31 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1ronA9 ILE 31 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1ronA9 THR 32 H -0.05 0.50 -0.05 -0.55 8.28 8.14 1ronA9 THR 32 HA -0.53 -0.00 0.38 -0.75 4.39 3.49 1ronA9 THR 32 HB -0.03 0.10 0.23 -0.04 4.32 4.58 1ronA9 THR 32 HG23 0.02 -0.07 0.10 -0.04 1.22 1.23 1ronA9 ARG 33 H -0.03 0.19 -0.46 -0.55 8.46 7.61 1ronA9 ARG 33 HA 0.06 0.05 0.28 -0.75 4.34 3.98 1ronA9 ARG 33 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 1ronA9 ARG 33 HB3 0.02 0.02 0.05 -0.04 1.80 1.86 1ronA9 ARG 33 HG2 -0.00 -0.09 -0.25 -0.04 1.67 1.29 1ronA9 ARG 33 HG3 -0.00 0.09 -0.24 -0.04 1.67 1.47 1ronA9 ARG 33 HD2 0.01 -0.01 0.04 -0.04 3.22 3.23 1ronA9 ARG 33 HD3 0.00 -0.01 0.06 -0.04 3.22 3.24 1ronA9 GLN 34 H -0.06 0.17 -0.72 -0.55 8.47 7.31 1ronA9 GLN 34 HA -0.01 0.06 0.48 -0.75 4.36 4.13 1ronA9 GLN 34 HB2 -0.04 0.07 0.31 -0.04 2.15 2.45 1ronA9 GLN 34 HB3 -0.02 -0.07 0.05 -0.04 2.02 1.94 1ronA9 GLN 34 HG2 -0.01 0.05 0.09 -0.04 2.40 2.49 1ronA9 GLN 34 HG3 0.01 -0.03 0.16 -0.04 2.39 2.48 1ronA9 GLN 34 HE21 0.01 -0.03 0.01 -0.04 6.97 6.93 1ronA9 GLN 34 HE22 0.00 -0.04 0.01 -0.04 7.69 7.62 1ronA9 ARG 35 H -0.17 0.45 0.10 -0.55 8.46 8.29 1ronA9 ARG 35 HA -0.02 0.03 0.37 -0.75 4.34 3.96 1ronA9 ARG 35 HB2 -0.04 -0.02 0.00 -0.04 1.90 1.79 1ronA9 ARG 35 HB3 -0.10 -0.06 0.08 -0.04 1.80 1.69 1ronA9 ARG 35 HG2 -0.82 0.16 0.16 -0.04 1.67 1.13 1ronA9 ARG 35 HG3 -0.74 -0.05 -0.03 -0.04 1.67 0.81 1ronA9 ARG 35 HD2 -0.18 0.06 -0.06 -0.04 3.22 3.00 1ronA9 ARG 35 HD3 -0.32 -0.09 -0.30 -0.04 3.22 2.47 1ronA9 TYR 36 H -0.17 0.52 -0.34 -0.55 8.29 7.75 1ronA9 TYR 36 HA 0.01 0.09 0.49 -0.75 4.56 4.39 1ronA9 TYR 36 HB2 0.01 0.11 0.01 -0.04 3.06 3.15 1ronA9 TYR 36 HB3 0.01 -0.08 0.02 -0.04 2.98 2.89 1ronA9 TYR 36 HD2 0.01 0.02 -0.24 -0.04 7.15 6.90 1ronA9 TYR 36 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.76