============================================================================= 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 24.254 2.561 -2.244 -99.200 -91.000 TYR 19 0.840 23.075 -1.733 -1.018 -99.200 -91.000 HIS 24 0.900 37.575 -0.407 -4.499 -99.200 -91.000 TYR 25 0.840 33.625 6.040 1.197 -99.200 -91.000 TYR 34 0.840 39.968 10.947 12.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2df0A17 ILE 1 HA -0.05 -0.04 0.19 -0.75 4.18 3.53 2df0A17 ILE 1 HB -0.04 -0.02 -0.02 -0.04 1.89 1.76 2df0A17 ILE 1 HG12 -0.02 -0.00 0.03 -0.04 1.49 1.45 2df0A17 ILE 1 HG13 -0.02 0.02 0.06 -0.04 1.21 1.22 2df0A17 ILE 1 HG23 -0.04 -0.01 -0.01 -0.04 0.93 0.84 2df0A17 ILE 1 HD13 -0.02 -0.01 0.02 -0.04 0.88 0.84 2df0A17 LYS 2 H -0.04 0.19 0.09 -0.55 8.42 8.10 2df0A17 LYS 2 HA -0.09 0.21 0.89 -0.75 4.32 4.58 2df0A17 LYS 2 HB2 -0.02 -0.03 -0.05 -0.04 1.87 1.74 2df0A17 LYS 2 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 2df0A17 LYS 2 HG2 -0.10 0.11 -0.29 -0.04 1.46 1.14 2df0A17 LYS 2 HG3 -0.03 -0.02 -0.12 -0.04 1.46 1.25 2df0A17 LYS 2 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 2df0A17 LYS 2 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 2df0A17 LYS 2 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2df0A17 LYS 2 HE3 -0.05 0.03 -0.08 -0.04 2.99 2.84 2df0A17 PRO 3 HA -0.00 0.09 0.41 -0.51 4.44 4.42 2df0A17 PRO 3 HB2 0.08 -0.08 0.22 -0.04 2.28 2.46 2df0A17 PRO 3 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 2df0A17 PRO 3 HG2 0.06 0.03 0.09 -0.04 2.03 2.17 2df0A17 PRO 3 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2df0A17 PRO 3 HD2 0.03 0.08 0.15 -0.04 3.68 3.90 2df0A17 PRO 3 HD3 -0.06 0.22 0.19 -0.04 3.65 3.97 2df0A17 GLU 4 H 0.04 0.21 0.05 -0.55 8.60 8.35 2df0A17 GLU 4 HA -0.05 0.11 0.47 -0.75 4.29 4.06 2df0A17 GLU 4 HB2 -0.05 0.18 -0.01 -0.04 2.09 2.17 2df0A17 GLU 4 HB3 -0.07 -0.08 -0.11 -0.04 1.99 1.69 2df0A17 GLU 4 HG2 -0.12 -0.06 -0.09 -0.04 2.34 2.03 2df0A17 GLU 4 HG3 -0.17 0.02 -0.40 -0.04 2.34 1.75 2df0A17 ALA 5 H -0.09 0.20 -0.00 -0.55 8.40 7.96 2df0A17 ALA 5 HA -0.35 0.20 0.91 -0.75 4.34 4.35 2df0A17 ALA 5 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 2df0A17 PRO 6 HA -0.10 0.15 0.54 -0.51 4.44 4.53 2df0A17 PRO 6 HB2 -0.11 -0.27 0.18 -0.04 2.28 2.04 2df0A17 PRO 6 HB3 -0.12 0.06 0.05 -0.04 2.02 1.97 2df0A17 PRO 6 HG2 -0.28 0.03 -0.01 -0.04 2.03 1.73 2df0A17 PRO 6 HG3 -0.24 0.03 -0.04 -0.04 2.03 1.74 2df0A17 PRO 6 HD2 -0.67 0.12 -0.02 -0.04 3.68 3.07 2df0A17 PRO 6 HD3 -0.52 0.28 -0.42 -0.04 3.65 2.95 2df0A17 GLY 7 H -0.10 0.11 0.01 -0.55 8.43 7.90 2df0A17 GLY 7 HA2 -0.03 0.21 0.48 -0.51 4.01 4.16 2df0A17 GLY 7 HA3 -0.02 0.01 0.38 -0.51 4.01 3.87 2df0A17 GLU 8 H 0.01 0.22 0.07 -0.55 8.60 8.35 2df0A17 GLU 8 HA 0.06 0.15 0.60 -0.75 4.29 4.35 2df0A17 GLU 8 HB2 0.02 0.02 0.14 -0.04 2.09 2.23 2df0A17 GLU 8 HB3 0.04 0.03 0.19 -0.04 1.99 2.21 2df0A17 GLU 8 HG2 0.05 0.04 0.01 -0.04 2.34 2.40 2df0A17 GLU 8 HG3 0.04 -0.08 -0.01 -0.04 2.34 2.24 2df0A17 ASP 9 H -0.02 0.15 -1.02 -0.55 8.40 6.96 2df0A17 ASP 9 HA 0.00 0.22 0.78 -0.75 4.63 4.88 2df0A17 ASP 9 HB2 -0.01 0.06 -0.18 -0.04 2.71 2.55 2df0A17 ASP 9 HB3 -0.02 -0.04 0.09 -0.04 2.70 2.69 2df0A17 ALA 10 H 0.01 0.30 -0.13 -0.55 8.40 8.03 2df0A17 ALA 10 HA -0.02 0.20 0.57 -0.75 4.34 4.32 2df0A17 ALA 10 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 2df0A17 SER 11 H -0.00 0.19 -0.09 -0.55 8.46 8.00 2df0A17 SER 11 HA 0.01 0.13 0.29 -0.75 4.49 4.17 2df0A17 SER 11 HB2 0.02 -0.08 0.07 -0.04 3.95 3.92 2df0A17 SER 11 HB3 0.01 0.11 0.16 -0.04 3.93 4.17 2df0A17 PRO 12 HA 0.02 0.12 0.54 -0.51 4.44 4.61 2df0A17 PRO 12 HB2 0.02 0.04 0.00 -0.04 2.28 2.30 2df0A17 PRO 12 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 2df0A17 PRO 12 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 2df0A17 PRO 12 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 2df0A17 PRO 12 HD2 0.01 0.12 0.19 -0.04 3.68 3.96 2df0A17 PRO 12 HD3 0.01 0.10 0.17 -0.04 3.65 3.89 2df0A17 GLU 13 H 0.03 -0.00 -0.45 -0.55 8.60 7.63 2df0A17 GLU 13 HA 0.06 0.01 0.52 -0.75 4.29 4.13 2df0A17 GLU 13 HB2 0.03 -0.03 -0.51 -0.04 2.09 1.54 2df0A17 GLU 13 HB3 0.03 -0.01 0.16 -0.04 1.99 2.13 2df0A17 GLU 13 HG2 0.04 0.14 0.26 -0.04 2.34 2.74 2df0A17 GLU 13 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 2df0A17 GLU 14 H 0.05 0.82 0.33 -0.55 8.60 9.25 2df0A17 GLU 14 HA 0.05 0.22 0.93 -0.75 4.29 4.74 2df0A17 GLU 14 HB2 0.02 0.04 -0.11 -0.04 2.09 2.00 2df0A17 GLU 14 HB3 0.02 -0.00 -0.04 -0.04 1.99 1.93 2df0A17 GLU 14 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 2df0A17 GLU 14 HG3 0.03 0.01 0.10 -0.04 2.34 2.44 2df0A17 LEU 15 H 0.09 0.17 0.17 -0.55 8.37 8.25 2df0A17 LEU 15 HA 0.10 0.13 0.42 -0.75 4.35 4.25 2df0A17 LEU 15 HB2 0.18 0.01 0.16 -0.04 1.64 1.95 2df0A17 LEU 15 HB3 0.53 0.07 -0.03 -0.04 1.64 2.16 2df0A17 LEU 15 HG 0.03 -0.10 0.03 -0.04 1.64 1.56 2df0A17 LEU 15 HD13 0.17 0.06 0.01 -0.04 0.93 1.13 2df0A17 LEU 15 HD23 -0.09 0.05 0.03 -0.04 0.89 0.83 2df0A17 ASN 16 H 0.22 0.14 -0.13 -0.55 8.53 8.22 2df0A17 ASN 16 HA 0.36 0.09 0.32 -0.75 4.76 4.79 2df0A17 ASN 16 HB2 0.07 0.06 0.03 -0.04 2.88 3.01 2df0A17 ASN 16 HB3 0.10 0.02 0.07 -0.04 2.79 2.95 2df0A17 ASN 16 HD21 0.05 0.05 -0.09 -0.04 7.03 7.00 2df0A17 ASN 16 HD22 0.05 0.01 -0.13 -0.04 7.74 7.62 2df0A17 ARG 17 H 0.13 0.22 -0.57 -0.55 8.46 7.68 2df0A17 ARG 17 HA 0.07 0.08 0.67 -0.75 4.34 4.40 2df0A17 ARG 17 HB2 0.06 0.14 0.05 -0.04 1.90 2.11 2df0A17 ARG 17 HB3 0.04 -0.01 0.10 -0.04 1.80 1.89 2df0A17 ARG 17 HG2 0.04 0.00 -0.02 -0.04 1.67 1.66 2df0A17 ARG 17 HG3 0.05 -0.01 -0.02 -0.04 1.67 1.65 2df0A17 ARG 17 HD2 0.03 0.03 0.02 -0.04 3.22 3.25 2df0A17 ARG 17 HD3 0.03 0.02 0.04 -0.04 3.22 3.26 2df0A17 TYR 18 H 0.17 0.42 -0.03 -0.55 8.29 8.30 2df0A17 TYR 18 HA -0.03 0.06 0.76 -0.75 4.56 4.59 2df0A17 TYR 18 HB2 -0.09 -0.00 0.18 -0.04 3.06 3.10 2df0A17 TYR 18 HB3 -0.14 0.07 0.33 -0.04 2.98 3.19 2df0A17 TYR 18 HD2 -0.53 -0.03 0.08 -0.04 7.15 6.64 2df0A17 TYR 18 HE2 -0.62 -0.02 -0.03 -0.04 6.85 6.13 2df0A17 TYR 19 H -0.00 0.62 -0.08 -0.55 8.29 8.27 2df0A17 TYR 19 HA -0.54 0.07 0.38 -0.75 4.56 3.71 2df0A17 TYR 19 HB2 -0.04 0.18 0.16 -0.04 3.06 3.32 2df0A17 TYR 19 HB3 -0.09 -0.01 0.02 -0.04 2.98 2.86 2df0A17 TYR 19 HD2 0.00 -0.07 -0.46 -0.04 7.15 6.59 2df0A17 TYR 19 HE2 0.14 -0.04 -0.09 -0.04 6.85 6.82 2df0A17 ALA 20 H 0.05 0.11 -0.44 -0.55 8.40 7.57 2df0A17 ALA 20 HA 0.04 0.10 0.47 -0.75 4.34 4.19 2df0A17 ALA 20 HB3 0.04 0.01 0.14 -0.04 1.41 1.57 2df0A17 SER 21 H 0.02 0.80 0.13 -0.55 8.46 8.86 2df0A17 SER 21 HA 0.06 0.05 0.60 -0.75 4.49 4.44 2df0A17 SER 21 HB2 0.03 0.35 0.31 -0.04 3.95 4.59 2df0A17 SER 21 HB3 0.03 0.00 0.07 -0.04 3.93 4.00 2df0A17 LEU 22 H -0.06 0.43 -0.31 -0.55 8.37 7.89 2df0A17 LEU 22 HA 0.16 0.06 0.63 -0.75 4.35 4.44 2df0A17 LEU 22 HB2 -0.30 0.34 0.21 -0.04 1.64 1.85 2df0A17 LEU 22 HB3 -0.19 0.04 0.04 -0.04 1.64 1.48 2df0A17 LEU 22 HG 0.14 -0.07 0.03 -0.04 1.64 1.70 2df0A17 LEU 22 HD13 0.14 -0.00 0.05 -0.04 0.93 1.07 2df0A17 LEU 22 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.69 2df0A17 ARG 23 H 0.01 0.24 -0.47 -0.55 8.46 7.69 2df0A17 ARG 23 HA -0.01 0.00 0.54 -0.75 4.34 4.13 2df0A17 ARG 23 HB2 0.02 0.13 0.22 -0.04 1.90 2.23 2df0A17 ARG 23 HB3 0.04 0.10 0.28 -0.04 1.80 2.18 2df0A17 ARG 23 HG2 0.02 -0.01 -0.02 -0.04 1.67 1.62 2df0A17 ARG 23 HG3 0.00 -0.09 -0.01 -0.04 1.67 1.53 2df0A17 ARG 23 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.17 2df0A17 ARG 23 HD3 0.00 0.04 0.04 -0.04 3.22 3.26 2df0A17 HIS 24 H 0.15 0.63 -0.12 -0.55 8.41 8.52 2df0A17 HIS 24 HA 0.02 0.02 0.53 -0.75 4.63 4.44 2df0A17 HIS 24 HB2 0.02 0.03 0.17 -0.04 3.26 3.45 2df0A17 HIS 24 HB3 0.05 0.15 0.16 -0.04 3.20 3.52 2df0A17 HIS 24 HD2 0.04 0.03 -0.09 -0.04 6.97 6.91 2df0A17 HIS 24 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 2df0A17 TYR 25 H 0.23 0.44 -0.28 -0.55 8.29 8.12 2df0A17 TYR 25 HA -0.01 0.02 0.48 -0.75 4.56 4.30 2df0A17 TYR 25 HB2 0.04 0.01 0.16 -0.04 3.06 3.22 2df0A17 TYR 25 HB3 0.01 0.11 0.28 -0.04 2.98 3.34 2df0A17 TYR 25 HD2 0.00 -0.02 0.07 -0.04 7.15 7.17 2df0A17 TYR 25 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 2df0A17 LEU 26 H -0.07 0.71 -0.09 -0.55 8.37 8.37 2df0A17 LEU 26 HA -0.45 -0.02 0.36 -0.75 4.35 3.48 2df0A17 LEU 26 HB2 -0.08 0.06 0.24 -0.04 1.64 1.82 2df0A17 LEU 26 HB3 -0.12 -0.04 -0.01 -0.04 1.64 1.43 2df0A17 LEU 26 HG -0.12 0.23 0.07 -0.04 1.64 1.78 2df0A17 LEU 26 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 2df0A17 LEU 26 HD23 -0.16 -0.02 -0.01 -0.04 0.89 0.65 2df0A17 ASN 27 H -0.09 0.82 -0.06 -0.55 8.53 8.65 2df0A17 ASN 27 HA -0.08 -0.02 0.35 -0.75 4.76 4.25 2df0A17 ASN 27 HB2 -0.07 0.21 0.21 -0.04 2.88 3.19 2df0A17 ASN 27 HB3 -0.15 0.03 0.03 -0.04 2.79 2.67 2df0A17 ASN 27 HD21 -0.04 0.00 0.01 -0.04 7.03 6.96 2df0A17 ASN 27 HD22 -0.02 -0.04 0.01 -0.04 7.74 7.64 2df0A17 LEU 28 H -0.15 0.46 -0.37 -0.55 8.37 7.77 2df0A17 LEU 28 HA -0.08 0.04 0.58 -0.75 4.35 4.13 2df0A17 LEU 28 HB2 -0.12 -0.01 0.12 -0.04 1.64 1.59 2df0A17 LEU 28 HB3 -0.03 0.13 0.23 -0.04 1.64 1.93 2df0A17 LEU 28 HG -0.02 -0.08 -0.34 -0.04 1.64 1.16 2df0A17 LEU 28 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 2df0A17 LEU 28 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 2df0A17 VAL 29 H -0.16 0.82 0.08 -0.55 8.24 8.43 2df0A17 VAL 29 HA -0.02 -0.04 0.20 -0.75 4.13 3.51 2df0A17 VAL 29 HB -0.32 0.09 0.11 -0.04 2.12 1.97 2df0A17 VAL 29 HG13 -0.45 0.01 -0.06 -0.04 0.97 0.43 2df0A17 VAL 29 HG23 0.02 -0.04 0.04 -0.04 0.95 0.93 2df0A17 THR 30 H -0.10 0.47 -0.64 -0.55 8.28 7.46 2df0A17 THR 30 HA -0.04 -0.04 0.56 -0.75 4.39 4.12 2df0A17 THR 30 HB -0.03 -0.09 0.09 -0.04 4.32 4.25 2df0A17 THR 30 HG23 -0.07 0.08 0.01 -0.04 1.22 1.20 2df0A17 ARG 31 H -0.03 0.84 -0.07 -0.55 8.46 8.64 2df0A17 ARG 31 HA -0.01 -0.00 0.37 -0.75 4.34 3.94 2df0A17 ARG 31 HB2 -0.01 0.25 0.14 -0.04 1.90 2.24 2df0A17 ARG 31 HB3 -0.00 -0.05 -0.05 -0.04 1.80 1.65 2df0A17 ARG 31 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 2df0A17 ARG 31 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.63 2df0A17 ARG 31 HD2 -0.02 -0.05 0.07 -0.04 3.22 3.19 2df0A17 ARG 31 HD3 -0.03 0.29 0.21 -0.04 3.22 3.65 2df0A17 GLN 32 H 0.01 0.21 -0.28 -0.55 8.47 7.86 2df0A17 GLN 32 HA 0.05 0.23 0.82 -0.75 4.36 4.71 2df0A17 GLN 32 HB2 -0.05 0.00 0.10 -0.04 2.15 2.16 2df0A17 GLN 32 HB3 -0.02 -0.02 -0.13 -0.04 2.02 1.82 2df0A17 GLN 32 HG2 -0.05 -0.02 0.04 -0.04 2.40 2.33 2df0A17 GLN 32 HG3 -0.05 -0.02 -0.01 -0.04 2.39 2.26 2df0A17 GLN 32 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 2df0A17 GLN 32 HE22 0.00 -0.02 -0.06 -0.04 7.69 7.57 2df0A17 ARG 33 H 0.04 0.38 -0.43 -0.55 8.46 7.90 2df0A17 ARG 33 HA 0.04 0.02 0.33 -0.75 4.34 3.98 2df0A17 ARG 33 HB2 0.02 0.13 0.13 -0.04 1.90 2.14 2df0A17 ARG 33 HB3 0.01 -0.04 0.11 -0.04 1.80 1.83 2df0A17 ARG 33 HG2 -0.02 -0.06 0.01 -0.04 1.67 1.56 2df0A17 ARG 33 HG3 -0.02 0.00 0.14 -0.04 1.67 1.75 2df0A17 ARG 33 HD2 -0.02 0.01 0.04 -0.04 3.22 3.21 2df0A17 ARG 33 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.19 2df0A17 TYR 34 H 0.14 0.07 0.07 -0.55 8.29 8.02 2df0A17 TYR 34 HA -0.00 0.20 0.77 -0.75 4.56 4.77 2df0A17 TYR 34 HB2 0.01 0.18 0.06 -0.04 3.06 3.26 2df0A17 TYR 34 HB3 0.01 -0.08 0.09 -0.04 2.98 2.95 2df0A17 TYR 34 HD2 0.00 0.11 -0.18 -0.04 7.15 7.05 2df0A17 TYR 34 HE2 0.00 -0.04 -0.02 -0.04 6.85 6.76