============================================================================= 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 25.208 4.499 -4.151 -99.200 -91.000 TYR 19 0.840 23.248 0.674 -2.323 -99.200 -91.000 HIS 24 0.900 37.726 -2.189 -3.519 -99.200 -91.000 TYR 25 0.840 34.980 5.767 1.310 -99.200 -91.000 TYR 34 0.840 35.638 2.809 14.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2df0A20 ILE 1 HA -0.06 -0.06 0.12 -0.75 4.18 3.43 2df0A20 ILE 1 HB -0.03 0.01 0.18 -0.04 1.89 2.00 2df0A20 ILE 1 HG12 -0.02 -0.02 0.03 -0.04 1.49 1.44 2df0A20 ILE 1 HG13 -0.01 0.01 -0.01 -0.04 1.21 1.16 2df0A20 ILE 1 HG23 -0.07 -0.01 0.03 -0.04 0.93 0.85 2df0A20 ILE 1 HD13 0.00 -0.00 0.03 -0.04 0.88 0.87 2df0A20 LYS 2 H -0.01 0.14 -0.07 -0.55 8.42 7.92 2df0A20 LYS 2 HA 0.02 0.10 0.54 -0.75 4.32 4.23 2df0A20 LYS 2 HB2 0.01 -0.02 -0.29 -0.04 1.87 1.53 2df0A20 LYS 2 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 2df0A20 LYS 2 HG2 0.03 0.09 0.21 -0.04 1.46 1.74 2df0A20 LYS 2 HG3 0.02 -0.05 0.00 -0.04 1.46 1.39 2df0A20 LYS 2 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.57 2df0A20 LYS 2 HD3 0.03 0.13 -0.04 -0.04 1.68 1.76 2df0A20 LYS 2 HE2 0.03 -0.03 0.00 -0.04 2.99 2.94 2df0A20 LYS 2 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 2df0A20 PRO 3 HA 0.06 0.04 0.56 -0.51 4.44 4.59 2df0A20 PRO 3 HB2 0.22 0.09 -0.02 -0.04 2.28 2.53 2df0A20 PRO 3 HB3 0.15 -0.01 0.09 -0.04 2.02 2.21 2df0A20 PRO 3 HG2 0.05 0.04 0.02 -0.04 2.03 2.09 2df0A20 PRO 3 HG3 0.03 0.02 0.03 -0.04 2.03 2.08 2df0A20 PRO 3 HD2 0.05 0.14 0.15 -0.04 3.68 3.98 2df0A20 PRO 3 HD3 0.02 0.10 0.02 -0.04 3.65 3.74 2df0A20 GLU 4 H 0.03 0.10 0.17 -0.55 8.60 8.35 2df0A20 GLU 4 HA 0.03 0.23 0.91 -0.75 4.29 4.70 2df0A20 GLU 4 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 2df0A20 GLU 4 HB3 -0.01 0.10 0.02 -0.04 1.99 2.06 2df0A20 GLU 4 HG2 0.01 0.08 -0.12 -0.04 2.34 2.28 2df0A20 GLU 4 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 2df0A20 ALA 5 H 0.02 0.11 0.12 -0.55 8.40 8.11 2df0A20 ALA 5 HA 0.07 0.11 0.44 -0.75 4.34 4.21 2df0A20 ALA 5 HB3 0.05 0.01 0.02 -0.04 1.41 1.44 2df0A20 PRO 6 HA -0.07 0.10 0.46 -0.51 4.44 4.41 2df0A20 PRO 6 HB2 0.08 -0.19 0.19 -0.04 2.28 2.31 2df0A20 PRO 6 HB3 -0.06 0.01 0.09 -0.04 2.02 2.02 2df0A20 PRO 6 HG2 0.32 0.03 0.10 -0.04 2.03 2.44 2df0A20 PRO 6 HG3 -0.21 0.07 0.10 -0.04 2.03 1.95 2df0A20 PRO 6 HD2 0.17 0.12 0.17 -0.04 3.68 4.10 2df0A20 PRO 6 HD3 0.10 0.20 0.27 -0.04 3.65 4.17 2df0A20 GLY 7 H 0.08 0.18 0.08 -0.55 8.43 8.23 2df0A20 GLY 7 HA2 0.03 0.22 0.55 -0.51 4.01 4.29 2df0A20 GLY 7 HA3 0.02 0.00 0.25 -0.51 4.01 3.78 2df0A20 GLU 8 H 0.02 0.19 0.13 -0.55 8.60 8.40 2df0A20 GLU 8 HA 0.03 0.17 0.53 -0.75 4.29 4.26 2df0A20 GLU 8 HB2 0.01 -0.01 0.11 -0.04 2.09 2.17 2df0A20 GLU 8 HB3 0.01 0.03 0.10 -0.04 1.99 2.09 2df0A20 GLU 8 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.23 2df0A20 GLU 8 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 2df0A20 ASP 9 H 0.03 0.06 -0.37 -0.55 8.40 7.57 2df0A20 ASP 9 HA 0.01 0.11 0.57 -0.75 4.63 4.58 2df0A20 ASP 9 HB2 0.01 0.09 0.09 -0.04 2.71 2.85 2df0A20 ASP 9 HB3 0.01 0.00 -0.34 -0.04 2.70 2.33 2df0A20 ALA 10 H 0.02 0.26 0.02 -0.55 8.40 8.15 2df0A20 ALA 10 HA 0.04 0.17 0.83 -0.75 4.34 4.62 2df0A20 ALA 10 HB3 0.09 0.03 0.13 -0.04 1.41 1.61 2df0A20 SER 11 H 0.01 0.22 -0.51 -0.55 8.46 7.64 2df0A20 SER 11 HA 0.01 0.09 0.23 -0.75 4.49 4.06 2df0A20 SER 11 HB2 0.02 0.01 -0.09 -0.04 3.95 3.85 2df0A20 SER 11 HB3 0.01 0.07 0.07 -0.04 3.93 4.04 2df0A20 PRO 12 HA -0.00 0.12 0.63 -0.51 4.44 4.68 2df0A20 PRO 12 HB2 0.00 0.05 0.22 -0.04 2.28 2.51 2df0A20 PRO 12 HB3 0.00 0.03 0.13 -0.04 2.02 2.15 2df0A20 PRO 12 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 2df0A20 PRO 12 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2df0A20 PRO 12 HD2 0.01 0.07 0.15 -0.04 3.68 3.87 2df0A20 PRO 12 HD3 0.00 0.12 0.08 -0.04 3.65 3.82 2df0A20 GLU 13 H -0.00 0.66 -0.39 -0.55 8.60 8.32 2df0A20 GLU 13 HA -0.01 0.06 0.31 -0.75 4.29 3.90 2df0A20 GLU 13 HB2 -0.00 0.29 -0.18 -0.04 2.09 2.15 2df0A20 GLU 13 HB3 0.00 -0.10 0.25 -0.04 1.99 2.10 2df0A20 GLU 13 HG2 -0.04 0.02 0.02 -0.04 2.34 2.29 2df0A20 GLU 13 HG3 -0.02 -0.01 -0.14 -0.04 2.34 2.13 2df0A20 GLU 14 H 0.03 0.71 0.13 -0.55 8.60 8.93 2df0A20 GLU 14 HA 0.05 0.11 0.87 -0.75 4.29 4.57 2df0A20 GLU 14 HB2 0.03 0.01 -0.04 -0.04 2.09 2.05 2df0A20 GLU 14 HB3 0.04 0.02 -0.08 -0.04 1.99 1.93 2df0A20 GLU 14 HG2 0.02 0.05 -0.01 -0.04 2.34 2.36 2df0A20 GLU 14 HG3 0.03 -0.01 0.01 -0.04 2.34 2.33 2df0A20 LEU 15 H 0.08 0.19 0.15 -0.55 8.37 8.25 2df0A20 LEU 15 HA 0.15 0.02 0.36 -0.75 4.35 4.13 2df0A20 LEU 15 HB2 0.31 0.37 0.11 -0.04 1.64 2.39 2df0A20 LEU 15 HB3 0.46 -0.04 0.22 -0.04 1.64 2.24 2df0A20 LEU 15 HG -0.03 -0.03 0.04 -0.04 1.64 1.58 2df0A20 LEU 15 HD13 0.03 0.03 -0.11 -0.04 0.93 0.84 2df0A20 LEU 15 HD23 -0.53 0.01 0.04 -0.04 0.89 0.37 2df0A20 ASN 16 H 0.14 0.16 -0.72 -0.55 8.53 7.56 2df0A20 ASN 16 HA 0.16 0.12 0.23 -0.75 4.76 4.52 2df0A20 ASN 16 HB2 0.06 0.46 0.08 -0.04 2.88 3.43 2df0A20 ASN 16 HB3 0.07 -0.06 0.05 -0.04 2.79 2.80 2df0A20 ASN 16 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.95 2df0A20 ASN 16 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 2df0A20 ARG 17 H 0.12 0.13 -0.16 -0.55 8.46 7.99 2df0A20 ARG 17 HA 0.07 0.12 0.53 -0.75 4.34 4.32 2df0A20 ARG 17 HB2 0.04 0.04 0.09 -0.04 1.90 2.04 2df0A20 ARG 17 HB3 0.05 0.08 0.06 -0.04 1.80 1.94 2df0A20 ARG 17 HG2 0.05 0.07 0.01 -0.04 1.67 1.75 2df0A20 ARG 17 HG3 0.09 -0.16 -0.01 -0.04 1.67 1.55 2df0A20 ARG 17 HD2 0.07 -0.01 -0.16 -0.04 3.22 3.08 2df0A20 ARG 17 HD3 0.05 -0.00 -0.20 -0.04 3.22 3.03 2df0A20 TYR 18 H 0.25 0.14 -0.44 -0.55 8.29 7.69 2df0A20 TYR 18 HA -0.00 0.13 0.74 -0.75 4.56 4.67 2df0A20 TYR 18 HB2 -0.03 0.02 0.12 -0.04 3.06 3.12 2df0A20 TYR 18 HB3 0.01 -0.05 0.20 -0.04 2.98 3.10 2df0A20 TYR 18 HD2 -0.16 0.06 0.06 -0.04 7.15 7.07 2df0A20 TYR 18 HE2 -0.72 -0.02 0.00 -0.04 6.85 6.07 2df0A20 TYR 19 H 0.24 0.58 -0.05 -0.55 8.29 8.50 2df0A20 TYR 19 HA -0.41 0.09 0.47 -0.75 4.56 3.96 2df0A20 TYR 19 HB2 0.01 0.14 0.18 -0.04 3.06 3.34 2df0A20 TYR 19 HB3 -0.04 -0.02 0.02 -0.04 2.98 2.90 2df0A20 TYR 19 HD2 0.09 0.10 -0.08 -0.04 7.15 7.22 2df0A20 TYR 19 HE2 0.14 -0.01 0.01 -0.04 6.85 6.95 2df0A20 ALA 20 H 0.08 0.12 -0.29 -0.55 8.40 7.76 2df0A20 ALA 20 HA 0.06 0.13 0.53 -0.75 4.34 4.31 2df0A20 ALA 20 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 2df0A20 SER 21 H 0.03 0.63 -0.01 -0.55 8.46 8.57 2df0A20 SER 21 HA 0.08 0.07 0.69 -0.75 4.49 4.58 2df0A20 SER 21 HB2 0.03 0.43 0.30 -0.04 3.95 4.67 2df0A20 SER 21 HB3 0.03 0.01 0.02 -0.04 3.93 3.95 2df0A20 LEU 22 H -0.06 0.30 -0.41 -0.55 8.37 7.66 2df0A20 LEU 22 HA 0.11 0.07 0.59 -0.75 4.35 4.37 2df0A20 LEU 22 HB2 -0.32 0.39 0.29 -0.04 1.64 1.96 2df0A20 LEU 22 HB3 -0.11 0.04 -0.04 -0.04 1.64 1.49 2df0A20 LEU 22 HG -0.12 -0.02 0.06 -0.04 1.64 1.52 2df0A20 LEU 22 HD13 -0.46 -0.02 -0.03 -0.04 0.93 0.39 2df0A20 LEU 22 HD23 0.11 -0.02 0.03 -0.04 0.89 0.97 2df0A20 ARG 23 H 0.02 0.24 -0.42 -0.55 8.46 7.74 2df0A20 ARG 23 HA -0.01 0.04 0.47 -0.75 4.34 4.09 2df0A20 ARG 23 HB2 0.03 0.13 0.19 -0.04 1.90 2.21 2df0A20 ARG 23 HB3 0.05 0.05 0.23 -0.04 1.80 2.09 2df0A20 ARG 23 HG2 -0.00 -0.08 0.05 -0.04 1.67 1.60 2df0A20 ARG 23 HG3 0.01 -0.00 0.04 -0.04 1.67 1.67 2df0A20 ARG 23 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.17 2df0A20 ARG 23 HD3 0.05 0.05 -0.06 -0.04 3.22 3.22 2df0A20 HIS 24 H 0.14 0.54 -0.22 -0.55 8.41 8.33 2df0A20 HIS 24 HA 0.01 0.05 0.55 -0.75 4.63 4.49 2df0A20 HIS 24 HB2 0.02 0.09 0.16 -0.04 3.26 3.50 2df0A20 HIS 24 HB3 0.04 0.05 0.11 -0.04 3.20 3.36 2df0A20 HIS 24 HD2 0.03 0.01 -0.11 -0.04 6.97 6.86 2df0A20 HIS 24 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 2df0A20 TYR 25 H 0.21 0.47 -0.32 -0.55 8.29 8.09 2df0A20 TYR 25 HA -0.01 0.01 0.52 -0.75 4.56 4.33 2df0A20 TYR 25 HB2 0.01 0.00 0.16 -0.04 3.06 3.19 2df0A20 TYR 25 HB3 -0.01 0.15 0.27 -0.04 2.98 3.34 2df0A20 TYR 25 HD2 -0.02 -0.02 0.07 -0.04 7.15 7.13 2df0A20 TYR 25 HE2 -0.02 -0.00 -0.01 -0.04 6.85 6.79 2df0A20 LEU 26 H -0.08 0.69 -0.12 -0.55 8.37 8.32 2df0A20 LEU 26 HA -0.43 0.00 0.39 -0.75 4.35 3.56 2df0A20 LEU 26 HB2 -0.09 0.09 0.22 -0.04 1.64 1.82 2df0A20 LEU 26 HB3 -0.13 -0.04 0.00 -0.04 1.64 1.43 2df0A20 LEU 26 HG -0.12 0.27 0.06 -0.04 1.64 1.81 2df0A20 LEU 26 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.76 2df0A20 LEU 26 HD23 -0.22 -0.02 -0.01 -0.04 0.89 0.61 2df0A20 ASN 27 H -0.11 0.76 -0.12 -0.55 8.53 8.51 2df0A20 ASN 27 HA -0.11 -0.01 0.34 -0.75 4.76 4.22 2df0A20 ASN 27 HB2 -0.15 0.12 0.25 -0.04 2.88 3.06 2df0A20 ASN 27 HB3 -0.20 -0.02 -0.04 -0.04 2.79 2.49 2df0A20 ASN 27 HD21 -0.07 -0.02 -0.01 -0.04 7.03 6.88 2df0A20 ASN 27 HD22 -0.04 -0.05 0.00 -0.04 7.74 7.61 2df0A20 LEU 28 H -0.16 0.38 -0.51 -0.55 8.37 7.53 2df0A20 LEU 28 HA -0.11 0.08 0.71 -0.75 4.35 4.28 2df0A20 LEU 28 HB2 -0.12 0.00 0.10 -0.04 1.64 1.59 2df0A20 LEU 28 HB3 -0.00 0.06 0.22 -0.04 1.64 1.87 2df0A20 LEU 28 HG -0.03 -0.04 -0.24 -0.04 1.64 1.29 2df0A20 LEU 28 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2df0A20 LEU 28 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.86 2df0A20 VAL 29 H -0.14 0.81 0.18 -0.55 8.24 8.54 2df0A20 VAL 29 HA -0.05 -0.02 0.36 -0.75 4.13 3.67 2df0A20 VAL 29 HB -0.23 0.02 0.14 -0.04 2.12 2.01 2df0A20 VAL 29 HG13 -0.48 0.02 -0.00 -0.04 0.97 0.46 2df0A20 VAL 29 HG23 -0.06 -0.02 0.07 -0.04 0.95 0.90 2df0A20 THR 30 H -0.17 0.51 -0.49 -0.55 8.28 7.58 2df0A20 THR 30 HA -0.21 0.04 0.53 -0.75 4.39 3.99 2df0A20 THR 30 HB -0.17 0.04 0.07 -0.04 4.32 4.22 2df0A20 THR 30 HG23 -0.11 0.02 -0.13 -0.04 1.22 0.95 2df0A20 ARG 31 H -0.10 0.43 -0.73 -0.55 8.46 7.50 2df0A20 ARG 31 HA -0.06 0.03 0.38 -0.75 4.34 3.93 2df0A20 ARG 31 HB2 -0.05 0.29 0.19 -0.04 1.90 2.29 2df0A20 ARG 31 HB3 -0.04 -0.10 0.08 -0.04 1.80 1.70 2df0A20 ARG 31 HG2 -0.03 -0.04 -0.13 -0.04 1.67 1.43 2df0A20 ARG 31 HG3 -0.04 -0.02 0.08 -0.04 1.67 1.66 2df0A20 ARG 31 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.12 2df0A20 ARG 31 HD3 -0.03 0.04 0.03 -0.04 3.22 3.23 2df0A20 GLN 32 H -0.08 0.27 -0.15 -0.55 8.47 7.96 2df0A20 GLN 32 HA -0.05 0.19 0.79 -0.75 4.36 4.54 2df0A20 GLN 32 HB2 -0.03 -0.04 -0.00 -0.04 2.15 2.04 2df0A20 GLN 32 HB3 -0.03 -0.01 0.02 -0.04 2.02 1.97 2df0A20 GLN 32 HG2 -0.02 -0.04 -0.02 -0.04 2.40 2.28 2df0A20 GLN 32 HG3 -0.04 -0.05 0.04 -0.04 2.39 2.30 2df0A20 GLN 32 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 2df0A20 GLN 32 HE22 -0.01 -0.06 -0.02 -0.04 7.69 7.56 2df0A20 ARG 33 H -0.14 0.11 -0.62 -0.55 8.46 7.25 2df0A20 ARG 33 HA -0.39 0.00 0.33 -0.75 4.34 3.53 2df0A20 ARG 33 HB2 -0.13 0.08 -0.30 -0.04 1.90 1.50 2df0A20 ARG 33 HB3 -0.20 -0.41 0.27 -0.04 1.80 1.42 2df0A20 ARG 33 HG2 -0.21 -0.05 0.02 -0.04 1.67 1.39 2df0A20 ARG 33 HG3 -0.46 -0.02 0.05 -0.04 1.67 1.20 2df0A20 ARG 33 HD2 -0.12 -0.05 0.02 -0.04 3.22 3.03 2df0A20 ARG 33 HD3 -0.13 0.28 0.02 -0.04 3.22 3.35 2df0A20 TYR 34 H -0.10 0.17 0.17 -0.55 8.29 7.99 2df0A20 TYR 34 HA -0.01 0.24 0.74 -0.75 4.56 4.77 2df0A20 TYR 34 HB2 -0.01 -0.00 0.09 -0.04 3.06 3.10 2df0A20 TYR 34 HB3 -0.01 0.00 0.06 -0.04 2.98 2.99 2df0A20 TYR 34 HD2 -0.01 0.03 -0.03 -0.04 7.15 7.09 2df0A20 TYR 34 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75