============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 18 0.840 25.617 3.668 -3.499 -99.200 -91.000 TYR 19 0.840 23.789 0.485 -1.056 -99.200 -91.000 HIS 24 0.900 38.208 -2.141 -3.398 -99.200 -91.000 TYR 25 0.840 34.736 5.786 1.000 -99.200 -91.000 TYR 34 0.840 43.758 9.748 11.408 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2df0A13 ILE 1 HA 0.14 -0.02 0.18 -0.75 4.18 3.73 2df0A13 ILE 1 HB 0.06 -0.08 0.06 -0.04 1.89 1.89 2df0A13 ILE 1 HG12 0.05 0.02 0.02 -0.04 1.49 1.54 2df0A13 ILE 1 HG13 0.05 -0.01 0.03 -0.04 1.21 1.25 2df0A13 ILE 1 HG23 0.06 -0.00 -0.12 -0.04 0.93 0.83 2df0A13 ILE 1 HD13 0.02 0.00 0.00 -0.04 0.88 0.87 2df0A13 LYS 2 H 0.07 0.17 0.03 -0.55 8.42 8.13 2df0A13 LYS 2 HA 0.09 0.17 0.75 -0.75 4.32 4.58 2df0A13 LYS 2 HB2 0.08 -0.04 0.06 -0.04 1.87 1.93 2df0A13 LYS 2 HB3 0.09 -0.03 0.12 -0.04 1.79 1.92 2df0A13 LYS 2 HG2 0.12 0.10 -0.01 -0.04 1.46 1.63 2df0A13 LYS 2 HG3 0.09 -0.03 -0.01 -0.04 1.46 1.48 2df0A13 LYS 2 HD2 0.30 -0.04 -0.01 -0.04 1.69 1.90 2df0A13 LYS 2 HD3 0.15 -0.01 -0.01 -0.04 1.68 1.76 2df0A13 LYS 2 HE2 0.16 0.07 -0.11 -0.04 2.99 3.06 2df0A13 LYS 2 HE3 0.23 -0.03 -0.00 -0.04 2.99 3.15 2df0A13 PRO 3 HA 0.03 0.06 0.43 -0.51 4.44 4.45 2df0A13 PRO 3 HB2 -0.02 0.01 -0.13 -0.04 2.28 2.11 2df0A13 PRO 3 HB3 0.01 0.05 0.04 -0.04 2.02 2.08 2df0A13 PRO 3 HG2 0.23 -0.06 0.06 -0.04 2.03 2.22 2df0A13 PRO 3 HG3 0.09 0.05 0.06 -0.04 2.03 2.19 2df0A13 PRO 3 HD2 0.15 0.02 0.28 -0.04 3.68 4.09 2df0A13 PRO 3 HD3 0.08 0.40 0.20 -0.04 3.65 4.29 2df0A13 GLU 4 H -0.00 0.14 0.09 -0.55 8.60 8.29 2df0A13 GLU 4 HA 0.01 0.08 0.46 -0.75 4.29 4.08 2df0A13 GLU 4 HB2 -0.02 -0.02 0.18 -0.04 2.09 2.20 2df0A13 GLU 4 HB3 -0.00 0.04 0.02 -0.04 1.99 2.00 2df0A13 GLU 4 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 2df0A13 GLU 4 HG3 0.02 0.07 0.04 -0.04 2.34 2.42 2df0A13 ALA 5 H -0.10 0.39 0.26 -0.55 8.40 8.40 2df0A13 ALA 5 HA -0.20 0.15 0.72 -0.75 4.34 4.25 2df0A13 ALA 5 HB3 -0.75 0.01 0.01 -0.04 1.41 0.64 2df0A13 PRO 6 HA 0.00 -0.04 0.42 -0.51 4.44 4.31 2df0A13 PRO 6 HB2 0.07 0.05 0.08 -0.04 2.28 2.44 2df0A13 PRO 6 HB3 0.14 -0.04 0.08 -0.04 2.02 2.16 2df0A13 PRO 6 HG2 0.09 0.08 0.11 -0.04 2.03 2.26 2df0A13 PRO 6 HG3 0.24 0.05 0.08 -0.04 2.03 2.36 2df0A13 PRO 6 HD2 -0.00 -0.03 0.23 -0.04 3.68 3.84 2df0A13 PRO 6 HD3 -0.00 0.12 0.16 -0.04 3.65 3.89 2df0A13 GLY 7 H -0.02 0.23 0.15 -0.55 8.43 8.25 2df0A13 GLY 7 HA2 -0.01 0.18 0.59 -0.51 4.01 4.27 2df0A13 GLY 7 HA3 -0.02 0.05 0.27 -0.51 4.01 3.81 2df0A13 GLU 8 H -0.01 0.13 -0.10 -0.55 8.60 8.09 2df0A13 GLU 8 HA 0.01 0.17 0.78 -0.75 4.29 4.48 2df0A13 GLU 8 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 2df0A13 GLU 8 HB3 0.00 0.01 0.11 -0.04 1.99 2.07 2df0A13 GLU 8 HG2 0.00 0.08 -0.01 -0.04 2.34 2.37 2df0A13 GLU 8 HG3 -0.00 -0.04 -0.45 -0.04 2.34 1.81 2df0A13 ASP 9 H 0.01 0.17 -0.10 -0.55 8.40 7.93 2df0A13 ASP 9 HA 0.02 -0.01 0.38 -0.75 4.63 4.27 2df0A13 ASP 9 HB2 0.01 0.01 -0.12 -0.04 2.71 2.57 2df0A13 ASP 9 HB3 0.01 0.22 0.36 -0.04 2.70 3.25 2df0A13 ALA 10 H 0.03 0.14 0.06 -0.55 8.40 8.08 2df0A13 ALA 10 HA 0.01 0.20 0.50 -0.75 4.34 4.29 2df0A13 ALA 10 HB3 0.06 -0.02 0.11 -0.04 1.41 1.52 2df0A13 SER 11 H 0.01 0.54 -0.63 -0.55 8.46 7.84 2df0A13 SER 11 HA 0.01 0.11 0.25 -0.75 4.49 4.11 2df0A13 SER 11 HB2 0.02 -0.04 0.01 -0.04 3.95 3.89 2df0A13 SER 11 HB3 0.01 0.07 0.12 -0.04 3.93 4.09 2df0A13 PRO 12 HA 0.02 0.10 0.56 -0.51 4.44 4.61 2df0A13 PRO 12 HB2 0.01 0.05 0.22 -0.04 2.28 2.52 2df0A13 PRO 12 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 2df0A13 PRO 12 HG2 0.01 0.03 0.06 -0.04 2.03 2.10 2df0A13 PRO 12 HG3 0.01 0.07 0.09 -0.04 2.03 2.15 2df0A13 PRO 12 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 2df0A13 PRO 12 HD3 0.01 0.14 0.10 -0.04 3.65 3.86 2df0A13 GLU 13 H 0.03 0.77 -0.23 -0.55 8.60 8.63 2df0A13 GLU 13 HA 0.06 -0.01 0.33 -0.75 4.29 3.92 2df0A13 GLU 13 HB2 0.03 0.14 -0.44 -0.04 2.09 1.78 2df0A13 GLU 13 HB3 0.04 -0.07 0.31 -0.04 1.99 2.23 2df0A13 GLU 13 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 2df0A13 GLU 13 HG3 0.02 0.02 0.04 -0.04 2.34 2.37 2df0A13 GLU 14 H 0.04 0.67 -0.05 -0.55 8.60 8.72 2df0A13 GLU 14 HA 0.05 0.13 0.41 -0.75 4.29 4.13 2df0A13 GLU 14 HB2 0.03 0.10 -0.08 -0.04 2.09 2.10 2df0A13 GLU 14 HB3 0.02 -0.00 0.05 -0.04 1.99 2.02 2df0A13 GLU 14 HG2 0.02 0.04 -0.06 -0.04 2.34 2.31 2df0A13 GLU 14 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.25 2df0A13 LEU 15 H 0.11 0.06 -0.70 -0.55 8.37 7.29 2df0A13 LEU 15 HA 0.15 0.23 0.82 -0.75 4.35 4.81 2df0A13 LEU 15 HB2 0.14 -0.00 0.02 -0.04 1.64 1.76 2df0A13 LEU 15 HB3 0.43 0.03 -0.04 -0.04 1.64 2.02 2df0A13 LEU 15 HG -0.10 -0.02 0.06 -0.04 1.64 1.54 2df0A13 LEU 15 HD13 -0.10 0.03 -0.14 -0.04 0.93 0.69 2df0A13 LEU 15 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 2df0A13 ASN 16 H 0.14 0.44 -0.16 -0.55 8.53 8.40 2df0A13 ASN 16 HA 0.21 0.09 0.35 -0.75 4.76 4.65 2df0A13 ASN 16 HB2 0.08 0.26 0.25 -0.04 2.88 3.43 2df0A13 ASN 16 HB3 0.07 0.02 0.07 -0.04 2.79 2.90 2df0A13 ASN 16 HD21 0.03 -0.07 0.06 -0.04 7.03 7.02 2df0A13 ASN 16 HD22 -0.01 0.03 0.03 -0.04 7.74 7.76 2df0A13 ARG 17 H 0.11 0.22 -0.19 -0.55 8.46 8.05 2df0A13 ARG 17 HA 0.07 0.11 0.56 -0.75 4.34 4.33 2df0A13 ARG 17 HB2 0.06 0.08 -0.02 -0.04 1.90 1.98 2df0A13 ARG 17 HB3 0.04 0.02 0.11 -0.04 1.80 1.93 2df0A13 ARG 17 HG2 0.05 -0.03 0.02 -0.04 1.67 1.67 2df0A13 ARG 17 HG3 0.03 0.07 0.01 -0.04 1.67 1.74 2df0A13 ARG 17 HD2 0.03 0.05 -0.01 -0.04 3.22 3.25 2df0A13 ARG 17 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 2df0A13 TYR 18 H 0.21 0.15 -0.60 -0.55 8.29 7.50 2df0A13 TYR 18 HA -0.02 0.12 0.73 -0.75 4.56 4.64 2df0A13 TYR 18 HB2 -0.06 0.03 0.11 -0.04 3.06 3.10 2df0A13 TYR 18 HB3 -0.04 0.01 0.19 -0.04 2.98 3.10 2df0A13 TYR 18 HD2 -0.23 0.05 0.05 -0.04 7.15 6.98 2df0A13 TYR 18 HE2 -0.78 0.01 0.00 -0.04 6.85 6.04 2df0A13 TYR 19 H 0.07 0.48 -0.07 -0.55 8.29 8.22 2df0A13 TYR 19 HA -0.55 0.10 0.48 -0.75 4.56 3.84 2df0A13 TYR 19 HB2 -0.06 0.15 0.19 -0.04 3.06 3.30 2df0A13 TYR 19 HB3 -0.10 -0.01 0.04 -0.04 2.98 2.87 2df0A13 TYR 19 HD2 0.01 0.08 -0.02 -0.04 7.15 7.18 2df0A13 TYR 19 HE2 0.14 -0.03 -0.02 -0.04 6.85 6.90 2df0A13 ALA 20 H 0.05 0.14 -0.37 -0.55 8.40 7.67 2df0A13 ALA 20 HA 0.05 0.13 0.55 -0.75 4.34 4.31 2df0A13 ALA 20 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 2df0A13 SER 21 H 0.02 0.69 -0.01 -0.55 8.46 8.62 2df0A13 SER 21 HA 0.06 0.06 0.56 -0.75 4.49 4.42 2df0A13 SER 21 HB2 0.02 -0.02 0.11 -0.04 3.95 4.01 2df0A13 SER 21 HB3 0.02 0.01 0.18 -0.04 3.93 4.10 2df0A13 LEU 22 H -0.06 0.42 -0.31 -0.55 8.37 7.87 2df0A13 LEU 22 HA 0.14 0.07 0.62 -0.75 4.35 4.43 2df0A13 LEU 22 HB2 -0.33 0.39 0.24 -0.04 1.64 1.90 2df0A13 LEU 22 HB3 -0.17 0.02 0.02 -0.04 1.64 1.47 2df0A13 LEU 22 HG 0.25 -0.05 0.08 -0.04 1.64 1.88 2df0A13 LEU 22 HD13 0.01 0.00 0.07 -0.04 0.93 0.98 2df0A13 LEU 22 HD23 -0.16 -0.00 0.03 -0.04 0.89 0.72 2df0A13 ARG 23 H 0.02 0.18 -0.59 -0.55 8.46 7.52 2df0A13 ARG 23 HA -0.00 0.03 0.60 -0.75 4.34 4.21 2df0A13 ARG 23 HB2 0.02 0.21 0.25 -0.04 1.90 2.34 2df0A13 ARG 23 HB3 0.04 0.09 0.22 -0.04 1.80 2.10 2df0A13 ARG 23 HG2 -0.01 -0.05 -0.04 -0.04 1.67 1.53 2df0A13 ARG 23 HG3 -0.01 -0.02 0.09 -0.04 1.67 1.69 2df0A13 ARG 23 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2df0A13 ARG 23 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 2df0A13 HIS 24 H 0.14 0.49 -0.23 -0.55 8.41 8.27 2df0A13 HIS 24 HA 0.01 0.04 0.60 -0.75 4.63 4.53 2df0A13 HIS 24 HB2 0.02 0.05 0.17 -0.04 3.26 3.47 2df0A13 HIS 24 HB3 0.04 0.12 0.08 -0.04 3.20 3.40 2df0A13 HIS 24 HD2 0.01 -0.01 0.01 -0.04 6.97 6.94 2df0A13 HIS 24 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 2df0A13 TYR 25 H 0.22 0.37 -0.32 -0.55 8.29 8.01 2df0A13 TYR 25 HA 0.04 0.02 0.52 -0.75 4.56 4.39 2df0A13 TYR 25 HB2 0.03 -0.03 0.15 -0.04 3.06 3.16 2df0A13 TYR 25 HB3 0.01 0.08 0.30 -0.04 2.98 3.33 2df0A13 TYR 25 HD2 -0.00 -0.01 0.08 -0.04 7.15 7.18 2df0A13 TYR 25 HE2 -0.00 0.05 0.02 -0.04 6.85 6.87 2df0A13 LEU 26 H -0.08 0.62 -0.12 -0.55 8.37 8.24 2df0A13 LEU 26 HA -0.47 0.02 0.44 -0.75 4.35 3.59 2df0A13 LEU 26 HB2 -0.09 0.06 0.24 -0.04 1.64 1.81 2df0A13 LEU 26 HB3 -0.13 -0.03 -0.00 -0.04 1.64 1.43 2df0A13 LEU 26 HG -0.11 0.23 0.07 -0.04 1.64 1.79 2df0A13 LEU 26 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 2df0A13 LEU 26 HD23 -0.17 -0.01 -0.01 -0.04 0.89 0.66 2df0A13 ASN 27 H -0.11 0.81 -0.05 -0.55 8.53 8.64 2df0A13 ASN 27 HA -0.10 -0.02 0.37 -0.75 4.76 4.26 2df0A13 ASN 27 HB2 -0.16 0.21 0.27 -0.04 2.88 3.17 2df0A13 ASN 27 HB3 -0.26 0.03 -0.00 -0.04 2.79 2.51 2df0A13 ASN 27 HD21 -0.19 0.01 -0.02 -0.04 7.03 6.79 2df0A13 ASN 27 HD22 -0.09 -0.04 0.00 -0.04 7.74 7.58 2df0A13 LEU 28 H -0.12 0.39 -0.57 -0.55 8.37 7.52 2df0A13 LEU 28 HA -0.07 0.02 0.50 -0.75 4.35 4.05 2df0A13 LEU 28 HB2 0.01 -0.01 0.12 -0.04 1.64 1.72 2df0A13 LEU 28 HB3 0.01 0.22 0.24 -0.04 1.64 2.06 2df0A13 LEU 28 HG -0.01 -0.09 -0.33 -0.04 1.64 1.17 2df0A13 LEU 28 HD13 0.03 -0.02 0.01 -0.04 0.93 0.91 2df0A13 LEU 28 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 2df0A13 VAL 29 H -0.18 0.67 0.08 -0.55 8.24 8.26 2df0A13 VAL 29 HA -0.06 -0.04 0.29 -0.75 4.13 3.57 2df0A13 VAL 29 HB -0.10 -0.05 0.16 -0.04 2.12 2.08 2df0A13 VAL 29 HG13 -0.19 0.05 0.08 -0.04 0.97 0.87 2df0A13 VAL 29 HG23 -0.34 0.07 0.07 -0.04 0.95 0.70 2df0A13 THR 30 H -0.10 0.45 -0.67 -0.55 8.28 7.42 2df0A13 THR 30 HA -0.03 -0.01 0.52 -0.75 4.39 4.11 2df0A13 THR 30 HB -0.03 -0.08 0.07 -0.04 4.32 4.23 2df0A13 THR 30 HG23 -0.07 0.08 -0.02 -0.04 1.22 1.17 2df0A13 ARG 31 H -0.04 0.73 -0.23 -0.55 8.46 8.37 2df0A13 ARG 31 HA -0.01 0.01 0.42 -0.75 4.34 4.00 2df0A13 ARG 31 HB2 -0.02 0.34 0.20 -0.04 1.90 2.37 2df0A13 ARG 31 HB3 -0.02 -0.09 -0.03 -0.04 1.80 1.63 2df0A13 ARG 31 HG2 -0.01 -0.07 0.01 -0.04 1.67 1.56 2df0A13 ARG 31 HG3 -0.01 -0.02 0.09 -0.04 1.67 1.68 2df0A13 ARG 31 HD2 -0.03 0.15 0.14 -0.04 3.22 3.44 2df0A13 ARG 31 HD3 -0.01 -0.06 0.06 -0.04 3.22 3.17 2df0A13 GLN 32 H -0.01 0.12 -0.13 -0.55 8.47 7.91 2df0A13 GLN 32 HA 0.09 0.21 0.91 -0.75 4.36 4.81 2df0A13 GLN 32 HB2 0.02 -0.01 -0.16 -0.04 2.15 1.96 2df0A13 GLN 32 HB3 0.02 0.00 0.02 -0.04 2.02 2.02 2df0A13 GLN 32 HG2 -0.21 -0.00 -0.04 -0.04 2.40 2.10 2df0A13 GLN 32 HG3 -0.06 -0.03 -0.10 -0.04 2.39 2.16 2df0A13 GLN 32 HE21 -0.12 -0.02 -0.19 -0.04 6.97 6.59 2df0A13 GLN 32 HE22 -0.03 0.08 0.05 -0.04 7.69 7.74 2df0A13 ARG 33 H 0.02 0.35 0.13 -0.55 8.46 8.41 2df0A13 ARG 33 HA 0.02 0.11 0.41 -0.75 4.34 4.12 2df0A13 ARG 33 HB2 0.05 0.23 -0.02 -0.04 1.90 2.11 2df0A13 ARG 33 HB3 0.04 -0.09 0.06 -0.04 1.80 1.77 2df0A13 ARG 33 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 2df0A13 ARG 33 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 2df0A13 ARG 33 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 2df0A13 ARG 33 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 2df0A13 TYR 34 H 0.20 0.66 -0.02 -0.55 8.29 8.58 2df0A13 TYR 34 HA -0.00 0.04 0.15 -0.75 4.56 4.00 2df0A13 TYR 34 HB2 -0.00 0.04 -0.57 -0.04 3.06 2.48 2df0A13 TYR 34 HB3 0.00 -0.00 0.05 -0.04 2.98 2.99 2df0A13 TYR 34 HD2 0.00 0.04 -0.08 -0.04 7.15 7.07 2df0A13 TYR 34 HE2 0.00 0.00 -0.00 -0.04 6.85 6.81