============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 19 0.840 -2.500 8.558 6.749 -99.200 -91.000 PHE 23 1.000 -2.877 3.333 7.727 -99.200 -91.000 PHE 25 1.000 -10.558 1.772 -1.340 -99.200 -91.000 TYR 44 0.840 -12.809 -3.576 0.736 -99.200 -91.000 TYR 45 0.840 -6.345 -7.184 2.939 -99.200 -91.000 HIS 51 0.900 -6.181 5.408 -3.555 -99.200 -91.000 HIS 65 0.900 8.316 24.114 0.852 -99.200 -91.000 TRP 70 1.040 7.787 19.779 3.159 -99.200 -91.000 TRP6 70 1.020 7.259 18.062 1.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl1A2 GLY 1 HA2 -0.01 0.01 0.21 -0.51 4.01 3.71 2dl1A2 GLY 1 HA3 -0.01 -0.05 0.16 -0.51 4.01 3.59 2dl1A2 SER 2 H -0.01 0.09 -0.01 -0.55 8.46 7.99 2dl1A2 SER 2 HA -0.01 0.16 0.55 -0.75 4.49 4.43 2dl1A2 SER 2 HB2 -0.01 0.11 -0.16 -0.04 3.95 3.85 2dl1A2 SER 2 HB3 -0.01 -0.05 0.06 -0.04 3.93 3.88 2dl1A2 SER 3 H -0.02 0.22 0.08 -0.55 8.46 8.20 2dl1A2 SER 3 HA -0.02 0.23 0.93 -0.75 4.49 4.87 2dl1A2 SER 3 HB2 -0.02 0.02 -0.04 -0.04 3.95 3.87 2dl1A2 SER 3 HB3 -0.02 -0.03 0.09 -0.04 3.93 3.92 2dl1A2 GLY 4 H -0.03 0.13 0.06 -0.55 8.43 8.05 2dl1A2 GLY 4 HA2 -0.02 -0.06 0.41 -0.51 4.01 3.83 2dl1A2 GLY 4 HA3 -0.02 0.16 0.44 -0.51 4.01 4.07 2dl1A2 SER 5 H -0.02 0.07 0.10 -0.55 8.46 8.06 2dl1A2 SER 5 HA -0.04 0.14 0.60 -0.75 4.49 4.43 2dl1A2 SER 5 HB2 -0.03 -0.06 0.18 -0.04 3.95 3.99 2dl1A2 SER 5 HB3 -0.02 0.01 0.12 -0.04 3.93 3.99 2dl1A2 SER 6 H -0.04 0.01 0.11 -0.55 8.46 8.00 2dl1A2 SER 6 HA -0.03 -0.04 0.41 -0.75 4.49 4.08 2dl1A2 SER 6 HB2 -0.02 0.04 -0.51 -0.04 3.95 3.42 2dl1A2 SER 6 HB3 -0.02 0.08 0.03 -0.04 3.93 3.98 2dl1A2 GLY 7 H -0.02 0.13 0.15 -0.55 8.43 8.14 2dl1A2 GLY 7 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 2dl1A2 GLY 7 HA3 -0.03 0.23 0.61 -0.51 4.01 4.31 2dl1A2 GLU 8 H -0.05 -0.02 -0.27 -0.55 8.60 7.71 2dl1A2 GLU 8 HA -0.09 0.25 0.87 -0.75 4.29 4.57 2dl1A2 GLU 8 HB2 -0.17 -0.11 -0.08 -0.04 2.09 1.69 2dl1A2 GLU 8 HB3 -0.19 0.05 0.05 -0.04 1.99 1.87 2dl1A2 GLU 8 HG2 -0.09 0.17 -0.34 -0.04 2.34 2.03 2dl1A2 GLU 8 HG3 -0.08 -0.15 -0.38 -0.04 2.34 1.69 2dl1A2 PRO 9 HA -0.03 0.13 0.50 -0.51 4.44 4.52 2dl1A2 PRO 9 HB2 -0.10 -0.05 0.07 -0.04 2.28 2.16 2dl1A2 PRO 9 HB3 -0.04 0.13 0.13 -0.04 2.02 2.20 2dl1A2 PRO 9 HG2 -0.59 -0.16 0.17 -0.04 2.03 1.41 2dl1A2 PRO 9 HG3 -0.56 0.13 0.09 -0.04 2.03 1.65 2dl1A2 PRO 9 HD2 -0.33 0.11 0.21 -0.04 3.68 3.64 2dl1A2 PRO 9 HD3 -0.17 0.22 0.19 -0.04 3.65 3.84 2dl1A2 ALA 10 H -0.01 0.23 0.21 -0.55 8.40 8.28 2dl1A2 ALA 10 HA -0.03 0.04 0.32 -0.75 4.34 3.91 2dl1A2 ALA 10 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 2dl1A2 GLU 11 H -0.04 -0.06 -0.77 -0.55 8.60 7.18 2dl1A2 GLU 11 HA 0.02 0.12 0.42 -0.75 4.29 4.10 2dl1A2 GLU 11 HB2 0.01 -0.12 0.07 -0.04 2.09 2.00 2dl1A2 GLU 11 HB3 0.10 0.08 -0.05 -0.04 1.99 2.08 2dl1A2 GLU 11 HG2 0.25 0.26 0.07 -0.04 2.34 2.88 2dl1A2 GLU 11 HG3 0.11 -0.03 0.04 -0.04 2.34 2.42 2dl1A2 ILE 12 H -0.34 0.23 0.01 -0.55 8.25 7.59 2dl1A2 ILE 12 HA -0.31 0.09 0.41 -0.75 4.18 3.62 2dl1A2 ILE 12 HB -0.35 -0.02 0.14 -0.04 1.89 1.63 2dl1A2 ILE 12 HG12 -0.73 0.02 0.03 -0.04 1.49 0.78 2dl1A2 ILE 12 HG13 -1.26 -0.04 0.04 -0.04 1.21 -0.09 2dl1A2 ILE 12 HG23 -0.23 0.00 -0.13 -0.04 0.93 0.53 2dl1A2 ILE 12 HD13 -0.71 0.05 -0.06 -0.04 0.88 0.11 2dl1A2 LYS 13 H -0.15 0.25 -0.15 -0.55 8.42 7.81 2dl1A2 LYS 13 HA -0.07 0.00 0.29 -0.75 4.32 3.79 2dl1A2 LYS 13 HB2 -0.04 -0.02 0.03 -0.04 1.87 1.80 2dl1A2 LYS 13 HB3 -0.07 -0.04 -0.02 -0.04 1.79 1.62 2dl1A2 LYS 13 HG2 -0.05 0.05 -0.06 -0.04 1.46 1.36 2dl1A2 LYS 13 HG3 -0.02 0.10 -0.18 -0.04 1.46 1.31 2dl1A2 LYS 13 HD2 -0.02 0.03 0.03 -0.04 1.69 1.69 2dl1A2 LYS 13 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2dl1A2 LYS 13 HE2 -0.05 0.03 -0.34 -0.04 2.99 2.58 2dl1A2 LYS 13 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.90 2dl1A2 ILE 14 H -0.05 0.36 -0.63 -0.55 8.25 7.39 2dl1A2 ILE 14 HA 0.01 -0.04 0.45 -0.75 4.18 3.85 2dl1A2 ILE 14 HB 0.00 0.23 0.24 -0.04 1.89 2.33 2dl1A2 ILE 14 HG12 0.02 -0.08 0.05 -0.04 1.49 1.44 2dl1A2 ILE 14 HG13 0.00 0.02 0.11 -0.04 1.21 1.30 2dl1A2 ILE 14 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 2dl1A2 ILE 14 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 2dl1A2 ILE 15 H -0.02 0.59 0.14 -0.55 8.25 8.41 2dl1A2 ILE 15 HA 0.06 -0.00 0.41 -0.75 4.18 3.90 2dl1A2 ILE 15 HB -0.05 0.04 0.20 -0.04 1.89 2.04 2dl1A2 ILE 15 HG12 0.07 0.10 0.16 -0.04 1.49 1.78 2dl1A2 ILE 15 HG13 0.03 0.19 0.21 -0.04 1.21 1.59 2dl1A2 ILE 15 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.86 2dl1A2 ILE 15 HD13 0.08 -0.05 -0.07 -0.04 0.88 0.80 2dl1A2 ARG 16 H -0.02 0.48 -0.54 -0.55 8.46 7.82 2dl1A2 ARG 16 HA 0.02 0.02 0.42 -0.75 4.34 4.04 2dl1A2 ARG 16 HB2 -0.04 0.07 0.05 -0.04 1.90 1.94 2dl1A2 ARG 16 HB3 -0.01 -0.00 0.00 -0.04 1.80 1.75 2dl1A2 ARG 16 HG2 -0.03 -0.01 0.01 -0.04 1.67 1.59 2dl1A2 ARG 16 HG3 -0.09 -0.02 -0.06 -0.04 1.67 1.46 2dl1A2 ARG 16 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 2dl1A2 ARG 16 HD3 -0.03 -0.01 -0.06 -0.04 3.22 3.08 2dl1A2 GLU 17 H 0.02 0.50 0.07 -0.55 8.60 8.65 2dl1A2 GLU 17 HA 0.02 -0.01 0.45 -0.75 4.29 3.99 2dl1A2 GLU 17 HB2 0.02 0.05 0.20 -0.04 2.09 2.32 2dl1A2 GLU 17 HB3 0.05 0.06 0.13 -0.04 1.99 2.19 2dl1A2 GLU 17 HG2 -0.00 -0.06 0.09 -0.04 2.34 2.33 2dl1A2 GLU 17 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 2dl1A2 ALA 18 H 0.08 0.65 -0.06 -0.55 8.40 8.53 2dl1A2 ALA 18 HA 0.16 -0.04 0.40 -0.75 4.34 4.11 2dl1A2 ALA 18 HB3 0.14 0.07 0.02 -0.04 1.41 1.60 2dl1A2 TYR 19 H 0.19 0.54 -0.23 -0.55 8.29 8.24 2dl1A2 TYR 19 HA 0.11 0.01 0.38 -0.75 4.56 4.31 2dl1A2 TYR 19 HB2 0.02 -0.01 0.10 -0.04 3.06 3.14 2dl1A2 TYR 19 HB3 -0.01 0.13 0.26 -0.04 2.98 3.32 2dl1A2 TYR 19 HD2 -0.03 0.07 -0.01 -0.04 7.15 7.15 2dl1A2 TYR 19 HE2 -0.30 -0.02 -0.03 -0.04 6.85 6.46 2dl1A2 LYS 20 H 0.13 0.59 -0.16 -0.55 8.42 8.42 2dl1A2 LYS 20 HA -0.22 0.02 0.41 -0.75 4.32 3.79 2dl1A2 LYS 20 HB2 0.06 0.14 0.17 -0.04 1.87 2.19 2dl1A2 LYS 20 HB3 -0.05 -0.01 0.21 -0.04 1.79 1.90 2dl1A2 LYS 20 HG2 -0.08 -0.04 -0.10 -0.04 1.46 1.20 2dl1A2 LYS 20 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 2dl1A2 LYS 20 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 2dl1A2 LYS 20 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 2dl1A2 LYS 20 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.87 2dl1A2 LYS 20 HE3 -0.07 -0.01 -0.04 -0.04 2.99 2.83 2dl1A2 LYS 21 H -0.11 0.61 0.09 -0.55 8.42 8.46 2dl1A2 LYS 21 HA -0.34 -0.03 0.40 -0.75 4.32 3.60 2dl1A2 LYS 21 HB2 -0.61 0.09 0.08 -0.04 1.87 1.38 2dl1A2 LYS 21 HB3 -0.66 -0.06 0.09 -0.04 1.79 1.11 2dl1A2 LYS 21 HG2 -0.18 -0.09 0.14 -0.04 1.46 1.30 2dl1A2 LYS 21 HG3 -0.15 0.15 0.03 -0.04 1.46 1.45 2dl1A2 LYS 21 HD2 -0.11 -0.01 -0.00 -0.04 1.69 1.53 2dl1A2 LYS 21 HD3 -0.25 -0.03 0.03 -0.04 1.68 1.39 2dl1A2 LYS 21 HE2 -0.11 -0.02 0.01 -0.04 2.99 2.83 2dl1A2 LYS 21 HE3 -0.06 0.00 0.03 -0.04 2.99 2.92 2dl1A2 ALA 22 H -0.04 0.58 -0.49 -0.55 8.40 7.90 2dl1A2 ALA 22 HA 0.16 -0.05 0.46 -0.75 4.34 4.15 2dl1A2 ALA 22 HB3 0.13 0.01 -0.11 -0.04 1.41 1.40 2dl1A2 PHE 23 H -0.02 0.60 -0.09 -0.55 8.34 8.27 2dl1A2 PHE 23 HA -0.10 0.06 0.68 -0.75 4.62 4.51 2dl1A2 PHE 23 HB2 -0.58 0.29 0.21 -0.04 3.15 3.03 2dl1A2 PHE 23 HB3 -0.26 -0.07 0.02 -0.04 3.06 2.72 2dl1A2 PHE 23 HD2 -0.17 0.01 -0.01 -0.04 7.28 7.07 2dl1A2 PHE 23 HE2 0.03 -0.01 -0.10 -0.04 7.38 7.26 2dl1A2 PHE 23 HZ 0.05 0.04 -0.05 -0.04 7.32 7.31 2dl1A2 LEU 24 H -0.09 0.45 -0.20 -0.55 8.37 7.97 2dl1A2 LEU 24 HA -0.09 0.06 0.52 -0.75 4.35 4.09 2dl1A2 LEU 24 HB2 -0.18 -0.03 0.01 -0.04 1.64 1.40 2dl1A2 LEU 24 HB3 -0.26 0.08 0.13 -0.04 1.64 1.54 2dl1A2 LEU 24 HG -0.82 0.03 -0.12 -0.04 1.64 0.69 2dl1A2 LEU 24 HD13 -0.21 -0.02 -0.15 -0.04 0.93 0.51 2dl1A2 LEU 24 HD23 -0.46 -0.02 -0.01 -0.04 0.89 0.36 2dl1A2 PHE 25 H -0.11 0.57 0.03 -0.55 8.34 8.28 2dl1A2 PHE 25 HA 0.09 0.04 0.43 -0.75 4.62 4.42 2dl1A2 PHE 25 HB2 0.03 0.13 0.18 -0.04 3.15 3.44 2dl1A2 PHE 25 HB3 0.12 0.00 0.07 -0.04 3.06 3.20 2dl1A2 PHE 25 HD2 0.19 0.02 0.02 -0.04 7.28 7.46 2dl1A2 PHE 25 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.36 2dl1A2 PHE 25 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.28 2dl1A2 VAL 26 H 0.02 0.25 -0.48 -0.55 8.24 7.47 2dl1A2 VAL 26 HA -0.08 0.02 0.37 -0.75 4.13 3.69 2dl1A2 VAL 26 HB -0.25 0.08 0.12 -0.04 2.12 2.03 2dl1A2 VAL 26 HG13 -0.17 -0.01 -0.14 -0.04 0.97 0.61 2dl1A2 VAL 26 HG23 -0.10 0.03 0.05 -0.04 0.95 0.89 2dl1A2 ASN 27 H -0.09 0.44 -0.21 -0.55 8.53 8.12 2dl1A2 ASN 27 HA -0.07 0.02 0.34 -0.75 4.76 4.30 2dl1A2 ASN 27 HB2 -0.02 0.14 0.18 -0.04 2.88 3.13 2dl1A2 ASN 27 HB3 -0.07 0.09 0.05 -0.04 2.79 2.82 2dl1A2 ASN 27 HD21 -0.01 0.02 0.02 -0.04 7.03 7.03 2dl1A2 ASN 27 HD22 -0.01 -0.04 0.00 -0.04 7.74 7.65 2dl1A2 LYS 28 H -0.19 0.24 -0.79 -0.55 8.42 7.12 2dl1A2 LYS 28 HA -0.32 0.05 0.56 -0.75 4.32 3.86 2dl1A2 LYS 28 HB2 -0.41 0.19 0.19 -0.04 1.87 1.81 2dl1A2 LYS 28 HB3 -2.02 -0.06 -0.01 -0.04 1.79 -0.34 2dl1A2 LYS 28 HG2 -0.25 -0.04 0.02 -0.04 1.46 1.15 2dl1A2 LYS 28 HG3 -0.22 -0.02 0.02 -0.04 1.46 1.20 2dl1A2 LYS 28 HD2 -0.08 0.06 -0.03 -0.04 1.69 1.59 2dl1A2 LYS 28 HD3 0.10 0.00 -0.01 -0.04 1.68 1.73 2dl1A2 LYS 28 HE2 0.10 -0.03 -0.05 -0.04 2.99 2.97 2dl1A2 LYS 28 HE3 0.18 -0.03 -0.02 -0.04 2.99 3.09 2dl1A2 GLY 29 H -0.48 0.51 0.09 -0.55 8.43 8.00 2dl1A2 GLY 29 HA2 -0.51 -0.05 0.41 -0.51 4.01 3.36 2dl1A2 GLY 29 HA3 -1.23 0.08 0.35 -0.51 4.01 2.69 2dl1A2 LEU 30 H -0.15 0.40 -0.40 -0.55 8.37 7.68 2dl1A2 LEU 30 HA 0.13 0.05 0.37 -0.75 4.35 4.15 2dl1A2 LEU 30 HB2 -0.03 0.11 0.05 -0.04 1.64 1.72 2dl1A2 LEU 30 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 2dl1A2 LEU 30 HG 0.11 0.01 -0.02 -0.04 1.64 1.69 2dl1A2 LEU 30 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2dl1A2 LEU 30 HD23 0.07 0.01 -0.01 -0.04 0.89 0.92 2dl1A2 ASN 31 H -0.13 0.30 -0.26 -0.55 8.53 7.90 2dl1A2 ASN 31 HA -0.04 0.06 0.46 -0.75 4.76 4.49 2dl1A2 ASN 31 HB2 -0.10 0.14 0.23 -0.04 2.88 3.11 2dl1A2 ASN 31 HB3 -0.13 -0.08 0.23 -0.04 2.79 2.77 2dl1A2 ASN 31 HD21 -0.05 -0.03 -0.08 -0.04 7.03 6.83 2dl1A2 ASN 31 HD22 -0.03 -0.00 -0.04 -0.04 7.74 7.63 2dl1A2 THR 32 H -0.15 0.51 0.08 -0.55 8.28 8.17 2dl1A2 THR 32 HA -0.01 -0.02 0.35 -0.75 4.39 3.96 2dl1A2 THR 32 HB 0.04 0.05 0.00 -0.04 4.32 4.37 2dl1A2 THR 32 HG23 0.06 -0.02 -0.01 -0.04 1.22 1.22 2dl1A2 ASP 33 H 0.02 0.48 -0.31 -0.55 8.40 8.03 2dl1A2 ASP 33 HA 0.06 -0.06 0.24 -0.75 4.63 4.12 2dl1A2 ASP 33 HB2 0.15 0.17 0.13 -0.04 2.71 3.12 2dl1A2 ASP 33 HB3 0.06 0.13 0.04 -0.04 2.70 2.90 2dl1A2 GLU 34 H 0.01 0.46 -0.23 -0.55 8.60 8.29 2dl1A2 GLU 34 HA 0.01 0.03 0.45 -0.75 4.29 4.03 2dl1A2 GLU 34 HB2 -0.00 0.20 0.26 -0.04 2.09 2.50 2dl1A2 GLU 34 HB3 0.00 -0.07 0.00 -0.04 1.99 1.88 2dl1A2 GLU 34 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 2dl1A2 GLU 34 HG3 0.00 -0.05 0.06 -0.04 2.34 2.31 2dl1A2 LEU 35 H 0.00 0.42 -0.10 -0.55 8.37 8.14 2dl1A2 LEU 35 HA 0.00 0.03 0.44 -0.75 4.35 4.07 2dl1A2 LEU 35 HB2 0.00 0.03 0.17 -0.04 1.64 1.81 2dl1A2 LEU 35 HB3 0.01 -0.07 0.01 -0.04 1.64 1.54 2dl1A2 LEU 35 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 2dl1A2 LEU 35 HD13 -0.01 0.06 -0.07 -0.04 0.93 0.86 2dl1A2 LEU 35 HD23 -0.00 -0.03 -0.05 -0.04 0.89 0.77 2dl1A2 GLY 36 H 0.02 0.44 -0.36 -0.55 8.43 7.98 2dl1A2 GLY 36 HA2 0.02 0.11 0.24 -0.51 4.01 3.87 2dl1A2 GLY 36 HA3 0.01 0.16 0.85 -0.51 4.01 4.52 2dl1A2 GLN 37 H 0.03 0.46 -0.08 -0.55 8.47 8.33 2dl1A2 GLN 37 HA 0.03 0.15 0.75 -0.75 4.36 4.53 2dl1A2 GLN 37 HB2 0.05 -0.06 0.11 -0.04 2.15 2.21 2dl1A2 GLN 37 HB3 0.05 -0.13 0.04 -0.04 2.02 1.94 2dl1A2 GLN 37 HG2 0.02 0.10 -0.29 -0.04 2.40 2.19 2dl1A2 GLN 37 HG3 0.03 0.03 -0.01 -0.04 2.39 2.40 2dl1A2 GLN 37 HE21 0.02 0.09 -0.10 -0.04 6.97 6.94 2dl1A2 GLN 37 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 2dl1A2 LYS 38 H 0.03 0.39 0.04 -0.55 8.42 8.33 2dl1A2 LYS 38 HA 0.06 0.13 0.39 -0.75 4.32 4.14 2dl1A2 LYS 38 HB2 0.02 -0.06 0.08 -0.04 1.87 1.88 2dl1A2 LYS 38 HB3 0.03 0.10 0.03 -0.04 1.79 1.91 2dl1A2 LYS 38 HG2 0.02 0.05 0.09 -0.04 1.46 1.58 2dl1A2 LYS 38 HG3 0.02 0.09 0.03 -0.04 1.46 1.56 2dl1A2 LYS 38 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.59 2dl1A2 LYS 38 HD3 0.03 -0.09 -0.35 -0.04 1.68 1.23 2dl1A2 LYS 38 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 2dl1A2 LYS 38 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2dl1A2 GLU 39 H 0.03 0.13 -0.02 -0.55 8.60 8.20 2dl1A2 GLU 39 HA 0.02 0.12 0.36 -0.75 4.29 4.03 2dl1A2 GLU 39 HB2 0.01 -0.07 0.07 -0.04 2.09 2.06 2dl1A2 GLU 39 HB3 0.00 0.06 0.03 -0.04 1.99 2.05 2dl1A2 GLU 39 HG2 0.01 -0.00 0.10 -0.04 2.34 2.41 2dl1A2 GLU 39 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 2dl1A2 GLU 40 H 0.04 0.07 -0.18 -0.55 8.60 7.98 2dl1A2 GLU 40 HA -0.02 0.06 0.33 -0.75 4.29 3.91 2dl1A2 GLU 40 HB2 0.08 -0.04 0.05 -0.04 2.09 2.15 2dl1A2 GLU 40 HB3 0.21 0.04 -0.08 -0.04 1.99 2.13 2dl1A2 GLU 40 HG2 0.06 0.04 0.01 -0.04 2.34 2.40 2dl1A2 GLU 40 HG3 0.03 0.02 0.01 -0.04 2.34 2.36 2dl1A2 ALA 41 H 0.10 0.40 -0.36 -0.55 8.40 7.99 2dl1A2 ALA 41 HA 0.10 -0.06 0.40 -0.75 4.34 4.03 2dl1A2 ALA 41 HB3 0.17 0.02 0.12 -0.04 1.41 1.67 2dl1A2 LYS 42 H 0.12 0.72 0.00 -0.55 8.42 8.71 2dl1A2 LYS 42 HA 0.24 0.01 0.37 -0.75 4.32 4.18 2dl1A2 LYS 42 HB2 0.05 0.13 0.18 -0.04 1.87 2.19 2dl1A2 LYS 42 HB3 0.05 -0.06 -0.01 -0.04 1.79 1.73 2dl1A2 LYS 42 HG2 0.06 -0.01 0.04 -0.04 1.46 1.52 2dl1A2 LYS 42 HG3 0.07 0.13 0.06 -0.04 1.46 1.68 2dl1A2 LYS 42 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 2dl1A2 LYS 42 HD3 0.02 -0.02 -0.10 -0.04 1.68 1.53 2dl1A2 LYS 42 HE2 0.02 0.10 -0.10 -0.04 2.99 2.97 2dl1A2 LYS 42 HE3 0.03 0.01 -0.26 -0.04 2.99 2.73 2dl1A2 ASN 43 H 0.02 0.49 -0.33 -0.55 8.53 8.17 2dl1A2 ASN 43 HA -0.05 -0.01 0.37 -0.75 4.76 4.32 2dl1A2 ASN 43 HB2 -0.09 -0.02 0.07 -0.04 2.88 2.80 2dl1A2 ASN 43 HB3 -0.15 0.17 0.20 -0.04 2.79 2.98 2dl1A2 ASN 43 HD21 -0.45 0.03 -0.00 -0.04 7.03 6.57 2dl1A2 ASN 43 HD22 -0.38 -0.04 -0.08 -0.04 7.74 7.20 2dl1A2 TYR 44 H -0.05 0.67 0.07 -0.55 8.29 8.43 2dl1A2 TYR 44 HA -0.23 -0.06 0.39 -0.75 4.56 3.91 2dl1A2 TYR 44 HB2 -0.33 0.23 0.29 -0.04 3.06 3.21 2dl1A2 TYR 44 HB3 -0.32 0.01 0.09 -0.04 2.98 2.71 2dl1A2 TYR 44 HD2 0.02 0.04 -0.07 -0.04 7.15 7.10 2dl1A2 TYR 44 HE2 0.12 -0.03 -0.03 -0.04 6.85 6.86 2dl1A2 TYR 45 H -0.12 0.55 -0.09 -0.55 8.29 8.08 2dl1A2 TYR 45 HA 0.04 -0.04 0.38 -0.75 4.56 4.18 2dl1A2 TYR 45 HB2 0.02 0.17 0.12 -0.04 3.06 3.32 2dl1A2 TYR 45 HB3 0.01 -0.03 -0.01 -0.04 2.98 2.90 2dl1A2 TYR 45 HD2 0.01 0.00 -0.11 -0.04 7.15 7.01 2dl1A2 TYR 45 HE2 -0.01 -0.00 -0.09 -0.04 6.85 6.70 2dl1A2 LYS 46 H 0.10 0.61 -0.13 -0.55 8.42 8.44 2dl1A2 LYS 46 HA 0.03 -0.04 0.41 -0.75 4.32 3.97 2dl1A2 LYS 46 HB2 0.00 0.20 0.23 -0.04 1.87 2.26 2dl1A2 LYS 46 HB3 -0.03 -0.09 0.06 -0.04 1.79 1.69 2dl1A2 LYS 46 HG2 0.00 -0.07 0.07 -0.04 1.46 1.42 2dl1A2 LYS 46 HG3 0.04 0.02 0.04 -0.04 1.46 1.51 2dl1A2 LYS 46 HD2 0.01 0.04 -0.11 -0.04 1.69 1.59 2dl1A2 LYS 46 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.56 2dl1A2 LYS 46 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2dl1A2 LYS 46 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 2dl1A2 GLN 47 H -0.05 0.46 -0.68 -0.55 8.47 7.65 2dl1A2 GLN 47 HA -0.12 0.08 0.78 -0.75 4.36 4.35 2dl1A2 GLN 47 HB2 -0.45 0.10 0.25 -0.04 2.15 2.02 2dl1A2 GLN 47 HB3 -0.55 -0.11 0.04 -0.04 2.02 1.37 2dl1A2 GLN 47 HG2 -0.22 0.01 -0.17 -0.04 2.40 1.98 2dl1A2 GLN 47 HG3 -0.40 -0.03 -0.31 -0.04 2.39 1.61 2dl1A2 GLN 47 HE21 -0.22 -0.03 -0.03 -0.04 6.97 6.65 2dl1A2 GLN 47 HE22 -0.21 0.01 -0.02 -0.04 7.69 7.44 2dl1A2 GLY 48 H 0.03 0.66 0.23 -0.55 8.43 8.80 2dl1A2 GLY 48 HA2 0.29 -0.01 0.43 -0.51 4.01 4.20 2dl1A2 GLY 48 HA3 0.15 0.10 0.37 -0.51 4.01 4.12 2dl1A2 ILE 49 H 0.06 0.46 -0.47 -0.55 8.25 7.75 2dl1A2 ILE 49 HA 0.05 0.00 0.34 -0.75 4.18 3.83 2dl1A2 ILE 49 HB 0.03 0.15 -0.00 -0.04 1.89 2.02 2dl1A2 ILE 49 HG12 0.03 -0.09 -0.00 -0.04 1.49 1.39 2dl1A2 ILE 49 HG13 0.06 -0.02 -0.00 -0.04 1.21 1.20 2dl1A2 ILE 49 HG23 0.02 -0.03 -0.15 -0.04 0.93 0.73 2dl1A2 ILE 49 HD13 0.04 0.01 -0.15 -0.04 0.88 0.75 2dl1A2 GLY 50 H 0.02 0.53 -0.34 -0.55 8.43 8.10 2dl1A2 GLY 50 HA2 -0.01 0.04 0.54 -0.51 4.01 4.07 2dl1A2 GLY 50 HA3 -0.06 0.11 0.34 -0.51 4.01 3.88 2dl1A2 HIS 51 H 0.09 0.36 -0.01 -0.55 8.41 8.31 2dl1A2 HIS 51 HA 0.07 -0.01 0.33 -0.75 4.63 4.26 2dl1A2 HIS 51 HB2 0.13 0.10 0.05 -0.04 3.26 3.49 2dl1A2 HIS 51 HB3 0.10 0.10 0.06 -0.04 3.20 3.41 2dl1A2 HIS 51 HD2 0.28 0.05 -0.12 -0.04 6.97 7.14 2dl1A2 HIS 51 HE1 0.08 -0.01 -0.03 -0.04 7.75 7.75 2dl1A2 LEU 52 H 0.11 0.21 -1.03 -0.55 8.37 7.12 2dl1A2 LEU 52 HA 0.14 0.08 0.50 -0.75 4.35 4.31 2dl1A2 LEU 52 HB2 0.08 0.26 0.13 -0.04 1.64 2.06 2dl1A2 LEU 52 HB3 0.08 -0.09 -0.06 -0.04 1.64 1.53 2dl1A2 LEU 52 HG 0.09 0.14 -0.06 -0.04 1.64 1.77 2dl1A2 LEU 52 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.80 2dl1A2 LEU 52 HD23 0.13 -0.02 -0.07 -0.04 0.89 0.89 2dl1A2 LEU 53 H 0.06 0.45 0.08 -0.55 8.37 8.41 2dl1A2 LEU 53 HA 0.05 -0.00 0.41 -0.75 4.35 4.06 2dl1A2 LEU 53 HB2 0.02 0.10 0.17 -0.04 1.64 1.89 2dl1A2 LEU 53 HB3 0.03 -0.03 0.04 -0.04 1.64 1.64 2dl1A2 LEU 53 HG 0.03 0.26 0.20 -0.04 1.64 2.09 2dl1A2 LEU 53 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2dl1A2 LEU 53 HD23 0.03 -0.03 0.02 -0.04 0.89 0.87 2dl1A2 ARG 54 H 0.05 0.49 -0.23 -0.55 8.46 8.22 2dl1A2 ARG 54 HA 0.04 0.04 0.28 -0.75 4.34 3.95 2dl1A2 ARG 54 HB2 0.02 -0.01 0.03 -0.04 1.90 1.89 2dl1A2 ARG 54 HB3 0.07 0.08 -0.01 -0.04 1.80 1.90 2dl1A2 ARG 54 HG2 0.10 0.03 -0.28 -0.04 1.67 1.48 2dl1A2 ARG 54 HG3 0.06 -0.02 -0.11 -0.04 1.67 1.56 2dl1A2 ARG 54 HD2 0.04 0.00 -0.04 -0.04 3.22 3.18 2dl1A2 ARG 54 HD3 0.12 -0.02 -0.05 -0.04 3.22 3.23 2dl1A2 GLY 55 H 0.10 0.34 -0.69 -0.55 8.43 7.63 2dl1A2 GLY 55 HA2 0.09 0.07 0.61 -0.51 4.01 4.26 2dl1A2 GLY 55 HA3 0.12 0.08 0.28 -0.51 4.01 3.98 2dl1A2 ILE 56 H 0.08 0.46 0.06 -0.55 8.25 8.30 2dl1A2 ILE 56 HA 0.08 0.06 0.61 -0.75 4.18 4.18 2dl1A2 ILE 56 HB 0.06 0.04 0.10 -0.04 1.89 2.06 2dl1A2 ILE 56 HG12 0.08 -0.03 0.08 -0.04 1.49 1.58 2dl1A2 ILE 56 HG13 0.10 0.01 0.03 -0.04 1.21 1.31 2dl1A2 ILE 56 HG23 0.05 -0.02 0.09 -0.04 0.93 1.01 2dl1A2 ILE 56 HD13 0.08 -0.01 -0.12 -0.04 0.88 0.79 2dl1A2 SER 57 H 0.06 0.48 -0.38 -0.55 8.46 8.08 2dl1A2 SER 57 HA 0.04 0.09 0.73 -0.75 4.49 4.60 2dl1A2 SER 57 HB2 0.04 -0.00 0.01 -0.04 3.95 3.95 2dl1A2 SER 57 HB3 0.04 0.04 0.01 -0.04 3.93 3.98 2dl1A2 ILE 58 H 0.07 0.21 -0.70 -0.55 8.25 7.28 2dl1A2 ILE 58 HA 0.07 0.16 0.68 -0.75 4.18 4.33 2dl1A2 ILE 58 HB 0.12 0.04 -0.04 -0.04 1.89 1.98 2dl1A2 ILE 58 HG12 0.08 0.06 0.03 -0.04 1.49 1.62 2dl1A2 ILE 58 HG13 0.07 -0.09 0.10 -0.04 1.21 1.24 2dl1A2 ILE 58 HG23 0.14 -0.00 0.07 -0.04 0.93 1.09 2dl1A2 ILE 58 HD13 0.06 -0.05 -0.07 -0.04 0.88 0.78 2dl1A2 SER 59 H 0.06 0.14 -0.30 -0.55 8.46 7.80 2dl1A2 SER 59 HA 0.02 0.02 0.33 -0.75 4.49 4.11 2dl1A2 SER 59 HB2 0.03 0.07 -0.32 -0.04 3.95 3.69 2dl1A2 SER 59 HB3 0.02 0.02 0.26 -0.04 3.93 4.18 2dl1A2 SER 60 H 0.02 0.16 0.00 -0.55 8.46 8.10 2dl1A2 SER 60 HA -0.05 0.15 0.46 -0.75 4.49 4.30 2dl1A2 SER 60 HB2 0.08 0.03 0.13 -0.04 3.95 4.15 2dl1A2 SER 60 HB3 0.13 0.01 0.04 -0.04 3.93 4.07 2dl1A2 LYS 61 H -0.18 0.33 -0.80 -0.55 8.42 7.22 2dl1A2 LYS 61 HA -0.21 0.22 0.75 -0.75 4.32 4.32 2dl1A2 LYS 61 HB2 -0.10 -0.03 0.08 -0.04 1.87 1.77 2dl1A2 LYS 61 HB3 -0.11 -0.01 -0.03 -0.04 1.79 1.60 2dl1A2 LYS 61 HG2 -0.06 0.01 -0.04 -0.04 1.46 1.34 2dl1A2 LYS 61 HG3 -0.08 0.07 -0.08 -0.04 1.46 1.33 2dl1A2 LYS 61 HD2 -0.06 -0.13 -0.26 -0.04 1.69 1.19 2dl1A2 LYS 61 HD3 -0.03 0.04 -0.07 -0.04 1.68 1.57 2dl1A2 LYS 61 HE2 -0.08 0.19 -0.49 -0.04 2.99 2.58 2dl1A2 LYS 61 HE3 -0.03 -0.10 -0.14 -0.04 2.99 2.68 2dl1A2 GLU 62 H -0.16 0.09 0.07 -0.55 8.60 8.05 2dl1A2 GLU 62 HA -0.08 -0.01 0.37 -0.75 4.29 3.80 2dl1A2 GLU 62 HB2 -0.65 0.04 -0.25 -0.04 2.09 1.20 2dl1A2 GLU 62 HB3 -0.16 -0.08 0.12 -0.04 1.99 1.83 2dl1A2 GLU 62 HG2 0.00 0.07 0.09 -0.04 2.34 2.46 2dl1A2 GLU 62 HG3 0.19 -0.04 0.03 -0.04 2.34 2.47 2dl1A2 SER 63 H -0.07 0.07 -0.03 -0.55 8.46 7.89 2dl1A2 SER 63 HA -0.09 0.21 0.55 -0.75 4.49 4.41 2dl1A2 SER 63 HB2 -0.06 0.04 0.03 -0.04 3.95 3.91 2dl1A2 SER 63 HB3 -0.04 -0.06 0.16 -0.04 3.93 3.95 2dl1A2 GLU 64 H -0.04 0.47 0.09 -0.55 8.60 8.58 2dl1A2 GLU 64 HA -0.02 0.08 0.43 -0.75 4.29 4.02 2dl1A2 GLU 64 HB2 -0.01 0.20 -0.07 -0.04 2.09 2.17 2dl1A2 GLU 64 HB3 0.05 -0.14 -0.10 -0.04 1.99 1.75 2dl1A2 GLU 64 HG2 -0.15 -0.06 -0.06 -0.04 2.34 2.03 2dl1A2 GLU 64 HG3 -0.11 -0.02 -0.24 -0.04 2.34 1.93 2dl1A2 HIS 65 H 0.20 0.12 0.09 -0.55 8.41 8.27 2dl1A2 HIS 65 HA 0.09 -0.06 0.44 -0.75 4.63 4.35 2dl1A2 HIS 65 HB2 0.15 0.12 0.16 -0.04 3.26 3.65 2dl1A2 HIS 65 HB3 0.38 -0.06 0.06 -0.04 3.20 3.54 2dl1A2 HIS 65 HD2 0.15 0.02 0.05 -0.04 6.97 7.15 2dl1A2 HIS 65 HE1 0.11 -0.00 0.03 -0.04 7.75 7.84 2dl1A2 THR 66 H 0.10 -0.01 0.30 -0.55 8.28 8.12 2dl1A2 THR 66 HA 0.06 0.26 0.92 -0.75 4.39 4.87 2dl1A2 THR 66 HB 0.03 -0.01 0.09 -0.04 4.32 4.39 2dl1A2 THR 66 HG23 0.01 0.08 0.00 -0.04 1.22 1.27 2dl1A2 GLY 67 H 0.15 -0.11 0.16 -0.55 8.43 8.08 2dl1A2 GLY 67 HA2 0.07 0.18 0.48 -0.51 4.01 4.24 2dl1A2 GLY 67 HA3 0.10 -0.02 0.39 -0.51 4.01 3.98 2dl1A2 PRO 68 HA 0.08 0.16 0.45 -0.51 4.44 4.61 2dl1A2 PRO 68 HB2 0.02 -0.00 0.10 -0.04 2.28 2.36 2dl1A2 PRO 68 HB3 0.03 0.10 0.16 -0.04 2.02 2.27 2dl1A2 PRO 68 HG2 0.02 0.03 0.03 -0.04 2.03 2.07 2dl1A2 PRO 68 HG3 0.02 0.10 0.10 -0.04 2.03 2.21 2dl1A2 PRO 68 HD2 0.04 0.07 0.25 -0.04 3.68 4.01 2dl1A2 PRO 68 HD3 0.04 0.22 0.24 -0.04 3.65 4.11 2dl1A2 GLY 69 H 0.07 0.07 -0.70 -0.55 8.43 7.32 2dl1A2 GLY 69 HA2 -0.06 0.09 0.34 -0.51 4.01 3.86 2dl1A2 GLY 69 HA3 -0.08 0.06 0.25 -0.51 4.01 3.73 2dl1A2 TRP 70 H 0.23 0.30 -0.45 -0.55 7.97 7.50 2dl1A2 TRP 70 HA -0.05 0.07 0.55 -0.75 4.62 4.43 2dl1A2 TRP 70 HB2 -0.01 0.13 -0.01 -0.04 3.23 3.30 2dl1A2 TRP 70 HB3 -0.03 0.06 -0.02 -0.04 3.23 3.20 2dl1A2 TRP 70 HD1 -0.02 0.00 -0.06 -0.04 7.22 7.11 2dl1A2 TRP 70 HE1 -0.84 -0.08 0.01 -0.04 10.20 9.26 2dl1A2 TRP 70 HE3 -0.04 -0.01 -0.04 -0.04 7.59 7.45 2dl1A2 TRP 70 HZ2 -0.21 -0.06 -0.01 -0.04 7.44 7.12 2dl1A2 TRP 70 HZ3 -0.04 0.03 -0.13 -0.04 7.13 6.95 2dl1A2 TRP 70 HH2 -0.06 0.09 -0.05 -0.04 7.19 7.12 2dl1A2 GLU 71 H 0.12 0.34 -0.31 -0.55 8.60 8.20 2dl1A2 GLU 71 HA 0.08 0.09 0.38 -0.75 4.29 4.09 2dl1A2 GLU 71 HB2 0.06 -0.04 0.24 -0.04 2.09 2.31 2dl1A2 GLU 71 HB3 0.02 -0.05 0.19 -0.04 1.99 2.11 2dl1A2 GLU 71 HG2 0.03 0.02 0.04 -0.04 2.34 2.39 2dl1A2 GLU 71 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 2dl1A2 SER 72 H -0.01 0.30 -0.03 -0.55 8.46 8.17 2dl1A2 SER 72 HA -0.05 0.08 0.39 -0.75 4.49 4.16 2dl1A2 SER 72 HB2 -0.08 0.04 0.09 -0.04 3.95 3.96 2dl1A2 SER 72 HB3 -0.09 0.02 0.00 -0.04 3.93 3.82 2dl1A2 ALA 73 H -0.08 0.24 -0.31 -0.55 8.40 7.71 2dl1A2 ALA 73 HA -0.12 0.02 0.35 -0.75 4.34 3.84 2dl1A2 ALA 73 HB3 -0.17 0.06 0.07 -0.04 1.41 1.33 2dl1A2 ARG 74 H 0.06 0.46 -0.48 -0.55 8.46 7.95 2dl1A2 ARG 74 HA 0.09 0.01 0.55 -0.75 4.34 4.24 2dl1A2 ARG 74 HB2 0.11 0.26 0.26 -0.04 1.90 2.49 2dl1A2 ARG 74 HB3 0.06 -0.07 0.04 -0.04 1.80 1.78 2dl1A2 ARG 74 HG2 0.12 -0.08 0.09 -0.04 1.67 1.76 2dl1A2 ARG 74 HG3 0.21 0.04 0.03 -0.04 1.67 1.91 2dl1A2 ARG 74 HD2 0.04 0.01 0.00 -0.04 3.22 3.23 2dl1A2 ARG 74 HD3 0.04 -0.03 0.03 -0.04 3.22 3.21 2dl1A2 GLN 75 H -0.03 0.41 -0.31 -0.55 8.47 8.00 2dl1A2 GLN 75 HA -0.02 0.07 0.57 -0.75 4.36 4.23 2dl1A2 GLN 75 HB2 -0.04 -0.04 0.09 -0.04 2.15 2.12 2dl1A2 GLN 75 HB3 -0.04 0.07 0.20 -0.04 2.02 2.21 2dl1A2 GLN 75 HG2 -0.15 0.14 0.12 -0.04 2.40 2.48 2dl1A2 GLN 75 HG3 -0.13 -0.05 -0.40 -0.04 2.39 1.77 2dl1A2 GLN 75 HE21 -0.05 -0.01 -0.03 -0.04 6.97 6.84 2dl1A2 GLN 75 HE22 -0.05 -0.01 -0.02 -0.04 7.69 7.57 2dl1A2 MET 76 H -0.16 0.43 -0.02 -0.55 8.47 8.18 2dl1A2 MET 76 HA -0.35 0.07 0.44 -0.75 4.52 3.92 2dl1A2 MET 76 HB2 -0.33 0.09 0.08 -0.04 2.15 1.94 2dl1A2 MET 76 HB3 -0.97 0.01 0.02 -0.04 2.03 1.05 2dl1A2 MET 76 HG2 -1.34 0.00 -0.00 -0.04 2.63 1.25 2dl1A2 MET 76 HG3 -0.55 -0.03 -0.01 -0.04 2.56 1.93 2dl1A2 MET 76 HE3 -0.24 -0.01 -0.06 -0.04 2.10 1.76 2dl1A2 GLN 77 H -0.03 0.27 -0.42 -0.55 8.47 7.75 2dl1A2 GLN 77 HA 0.09 0.07 0.46 -0.75 4.36 4.23 2dl1A2 GLN 77 HB2 0.05 0.16 0.19 -0.04 2.15 2.51 2dl1A2 GLN 77 HB3 0.07 0.00 -0.03 -0.04 2.02 2.01 2dl1A2 GLN 77 HG2 0.09 -0.06 -0.03 -0.04 2.40 2.36 2dl1A2 GLN 77 HG3 0.08 0.01 0.01 -0.04 2.39 2.45 2dl1A2 GLN 77 HE21 0.09 0.20 0.17 -0.04 6.97 7.40 2dl1A2 GLN 77 HE22 0.12 -0.18 -0.08 -0.04 7.69 7.52 2dl1A2 GLN 78 H 0.03 0.39 -0.23 -0.55 8.47 8.11 2dl1A2 GLN 78 HA 0.05 0.00 0.43 -0.75 4.36 4.09 2dl1A2 GLN 78 HB2 0.03 0.10 0.18 -0.04 2.15 2.42 2dl1A2 GLN 78 HB3 0.02 0.11 0.14 -0.04 2.02 2.26 2dl1A2 GLN 78 HG2 0.04 -0.08 0.05 -0.04 2.40 2.38 2dl1A2 GLN 78 HG3 0.03 -0.01 0.05 -0.04 2.39 2.42 2dl1A2 GLN 78 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.93 2dl1A2 GLN 78 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.65 2dl1A2 LYS 79 H 0.05 0.34 -0.37 -0.55 8.42 7.89 2dl1A2 LYS 79 HA 0.11 0.03 0.38 -0.75 4.32 4.09 2dl1A2 LYS 79 HB2 0.02 0.07 0.10 -0.04 1.87 2.02 2dl1A2 LYS 79 HB3 0.13 0.11 0.06 -0.04 1.79 2.06 2dl1A2 LYS 79 HG2 0.01 0.01 -0.10 -0.04 1.46 1.34 2dl1A2 LYS 79 HG3 0.16 -0.03 0.05 -0.04 1.46 1.60 2dl1A2 LYS 79 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2dl1A2 LYS 79 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2dl1A2 LYS 79 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.82 2dl1A2 LYS 79 HE3 -0.32 0.03 -0.03 -0.04 2.99 2.63 2dl1A2 MET 80 H 0.20 0.33 -0.34 -0.55 8.47 8.11 2dl1A2 MET 80 HA 0.37 0.05 0.38 -0.75 4.52 4.57 2dl1A2 MET 80 HB2 0.18 0.16 0.24 -0.04 2.15 2.69 2dl1A2 MET 80 HB3 0.18 -0.05 0.02 -0.04 2.03 2.13 2dl1A2 MET 80 HG2 0.42 -0.03 0.03 -0.04 2.63 3.02 2dl1A2 MET 80 HG3 0.40 0.21 0.11 -0.04 2.56 3.23 2dl1A2 MET 80 HE3 0.17 -0.01 -0.00 -0.04 2.10 2.21 2dl1A2 LYS 81 H 0.12 0.47 0.03 -0.55 8.42 8.48 2dl1A2 LYS 81 HA 0.07 -0.02 0.37 -0.75 4.32 3.99 2dl1A2 LYS 81 HB2 0.07 0.14 0.19 -0.04 1.87 2.23 2dl1A2 LYS 81 HB3 0.05 0.00 0.02 -0.04 1.79 1.83 2dl1A2 LYS 81 HG2 0.05 -0.03 0.06 -0.04 1.46 1.50 2dl1A2 LYS 81 HG3 0.07 -0.01 0.11 -0.04 1.46 1.58 2dl1A2 LYS 81 HD2 0.05 -0.00 0.04 -0.04 1.69 1.74 2dl1A2 LYS 81 HD3 0.05 0.04 0.03 -0.04 1.68 1.76 2dl1A2 LYS 81 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 2dl1A2 LYS 81 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 2dl1A2 GLU 82 H 0.08 0.41 -0.17 -0.55 8.60 8.37 2dl1A2 GLU 82 HA 0.05 -0.04 0.36 -0.75 4.29 3.90 2dl1A2 GLU 82 HB2 0.09 0.17 0.10 -0.04 2.09 2.41 2dl1A2 GLU 82 HB3 0.07 -0.02 -0.01 -0.04 1.99 1.98 2dl1A2 GLU 82 HG2 0.05 0.00 0.08 -0.04 2.34 2.43 2dl1A2 GLU 82 HG3 0.05 -0.00 0.03 -0.04 2.34 2.37 2dl1A2 THR 83 H 0.12 0.42 -0.48 -0.55 8.28 7.79 2dl1A2 THR 83 HA 0.04 -0.01 0.51 -0.75 4.39 4.18 2dl1A2 THR 83 HB 0.21 0.23 0.31 -0.04 4.32 5.03 2dl1A2 THR 83 HG23 -0.16 -0.05 -0.16 -0.04 1.22 0.81 2dl1A2 LEU 84 H 0.06 0.67 -0.03 -0.55 8.37 8.53 2dl1A2 LEU 84 HA 0.02 0.01 0.43 -0.75 4.35 4.06 2dl1A2 LEU 84 HB2 0.05 0.11 0.17 -0.04 1.64 1.93 2dl1A2 LEU 84 HB3 0.03 -0.08 0.16 -0.04 1.64 1.72 2dl1A2 LEU 84 HG 0.05 0.00 -0.00 -0.04 1.64 1.65 2dl1A2 LEU 84 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 2dl1A2 LEU 84 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.83 2dl1A2 GLN 85 H 0.03 0.41 0.06 -0.55 8.47 8.41 2dl1A2 GLN 85 HA 0.01 -0.03 0.35 -0.75 4.36 3.93 2dl1A2 GLN 85 HB2 0.01 -0.01 0.02 -0.04 2.15 2.13 2dl1A2 GLN 85 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 2dl1A2 GLN 85 HG2 0.03 0.09 0.03 -0.04 2.40 2.50 2dl1A2 GLN 85 HG3 0.02 0.03 -0.03 -0.04 2.39 2.37 2dl1A2 GLN 85 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.94 2dl1A2 GLN 85 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.63 2dl1A2 ASN 86 H 0.01 0.24 -0.78 -0.55 8.53 7.46 2dl1A2 ASN 86 HA -0.01 0.00 0.50 -0.75 4.76 4.50 2dl1A2 ASN 86 HB2 0.01 0.16 0.14 -0.04 2.88 3.15 2dl1A2 ASN 86 HB3 -0.01 0.09 0.04 -0.04 2.79 2.87 2dl1A2 ASN 86 HD21 0.01 0.02 0.01 -0.04 7.03 7.04 2dl1A2 ASN 86 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 2dl1A2 VAL 87 H -0.01 0.57 0.08 -0.55 8.24 8.32 2dl1A2 VAL 87 HA -0.05 0.01 0.48 -0.75 4.13 3.82 2dl1A2 VAL 87 HB 0.01 0.01 0.25 -0.04 2.12 2.35 2dl1A2 VAL 87 HG13 0.07 -0.04 -0.08 -0.04 0.97 0.88 2dl1A2 VAL 87 HG23 -0.02 -0.02 0.01 -0.04 0.95 0.89 2dl1A2 ARG 88 H -0.01 0.64 0.01 -0.55 8.46 8.55 2dl1A2 ARG 88 HA -0.02 0.02 0.30 -0.75 4.34 3.89 2dl1A2 ARG 88 HB2 -0.01 0.07 0.11 -0.04 1.90 2.03 2dl1A2 ARG 88 HB3 -0.01 -0.02 -0.01 -0.04 1.80 1.72 2dl1A2 ARG 88 HG2 0.00 -0.01 -0.00 -0.04 1.67 1.62 2dl1A2 ARG 88 HG3 0.01 0.09 -0.06 -0.04 1.67 1.66 2dl1A2 ARG 88 HD2 0.01 -0.06 -0.18 -0.04 3.22 2.95 2dl1A2 ARG 88 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 2dl1A2 THR 89 H -0.03 0.37 -0.16 -0.55 8.28 7.91 2dl1A2 THR 89 HA -0.04 -0.01 0.44 -0.75 4.39 4.02 2dl1A2 THR 89 HB -0.03 0.18 0.16 -0.04 4.32 4.58 2dl1A2 THR 89 HG23 -0.04 -0.01 -0.13 -0.04 1.22 0.99 2dl1A2 ARG 90 H -0.09 0.45 -0.21 -0.55 8.46 8.06 2dl1A2 ARG 90 HA -0.13 -0.04 0.38 -0.75 4.34 3.79 2dl1A2 ARG 90 HB2 -0.14 0.20 0.33 -0.04 1.90 2.24 2dl1A2 ARG 90 HB3 -0.33 -0.08 0.00 -0.04 1.80 1.36 2dl1A2 ARG 90 HG2 -0.06 -0.01 0.02 -0.04 1.67 1.58 2dl1A2 ARG 90 HG3 -0.09 -0.05 0.06 -0.04 1.67 1.54 2dl1A2 ARG 90 HD2 -0.06 -0.09 0.01 -0.04 3.22 3.04 2dl1A2 ARG 90 HD3 -0.06 0.06 0.13 -0.04 3.22 3.30 2dl1A2 LEU 91 H -0.18 0.58 -0.51 -0.55 8.37 7.72 2dl1A2 LEU 91 HA -0.42 0.04 0.58 -0.75 4.35 3.79 2dl1A2 LEU 91 HB2 -0.11 -0.10 0.00 -0.04 1.64 1.40 2dl1A2 LEU 91 HB3 -0.08 0.24 0.12 -0.04 1.64 1.88 2dl1A2 LEU 91 HG -0.03 -0.02 -0.33 -0.04 1.64 1.23 2dl1A2 LEU 91 HD13 0.06 -0.01 0.08 -0.04 0.93 1.02 2dl1A2 LEU 91 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 2dl1A2 GLU 92 H -0.09 0.42 -0.04 -0.55 8.60 8.34 2dl1A2 GLU 92 HA -0.04 0.02 0.52 -0.75 4.29 4.03 2dl1A2 GLU 92 HB2 -0.03 -0.05 0.11 -0.04 2.09 2.08 2dl1A2 GLU 92 HB3 -0.04 0.11 0.28 -0.04 1.99 2.29 2dl1A2 GLU 92 HG2 -0.04 0.00 0.08 -0.04 2.34 2.35 2dl1A2 GLU 92 HG3 -0.03 -0.10 -0.37 -0.04 2.34 1.80 2dl1A2 ILE 93 H -0.07 0.56 0.05 -0.55 8.25 8.24 2dl1A2 ILE 93 HA -0.03 -0.02 0.27 -0.75 4.18 3.65 2dl1A2 ILE 93 HB -0.08 0.14 0.05 -0.04 1.89 1.96 2dl1A2 ILE 93 HG12 -0.04 0.03 -0.01 -0.04 1.49 1.42 2dl1A2 ILE 93 HG13 -0.03 -0.04 0.01 -0.04 1.21 1.11 2dl1A2 ILE 93 HG23 -0.03 0.01 -0.24 -0.04 0.93 0.63 2dl1A2 ILE 93 HD13 -0.04 0.04 0.03 -0.04 0.88 0.87 2dl1A2 LEU 94 H -0.08 0.23 -0.63 -0.55 8.37 7.35 2dl1A2 LEU 94 HA -0.01 0.04 0.31 -0.75 4.35 3.94 2dl1A2 LEU 94 HB2 -0.06 0.16 0.07 -0.04 1.64 1.77 2dl1A2 LEU 94 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.55 2dl1A2 LEU 94 HG 0.01 0.01 0.00 -0.04 1.64 1.62 2dl1A2 LEU 94 HD13 0.11 0.02 -0.03 -0.04 0.93 0.98 2dl1A2 LEU 94 HD23 0.06 -0.01 0.03 -0.04 0.89 0.93 2dl1A2 GLU 95 H -0.02 0.47 -0.09 -0.55 8.60 8.41 2dl1A2 GLU 95 HA 0.00 0.02 0.50 -0.75 4.29 4.05 2dl1A2 GLU 95 HB2 -0.01 0.15 0.31 -0.04 2.09 2.50 2dl1A2 GLU 95 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.93 2dl1A2 GLU 95 HG2 0.00 0.00 0.07 -0.04 2.34 2.38 2dl1A2 GLU 95 HG3 -0.01 0.00 0.08 -0.04 2.34 2.37 2dl1A2 LYS 96 H -0.01 0.39 0.02 -0.55 8.42 8.26 2dl1A2 LYS 96 HA -0.01 -0.00 0.39 -0.75 4.32 3.94 2dl1A2 LYS 96 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 2dl1A2 LYS 96 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.75 2dl1A2 LYS 96 HG2 -0.02 -0.08 -0.09 -0.04 1.46 1.22 2dl1A2 LYS 96 HG3 -0.02 0.17 -0.08 -0.04 1.46 1.50 2dl1A2 LYS 96 HD2 -0.01 0.14 -0.58 -0.04 1.69 1.20 2dl1A2 LYS 96 HD3 -0.01 -0.05 -0.12 -0.04 1.68 1.46 2dl1A2 LYS 96 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.84 2dl1A2 LYS 96 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.86 2dl1A2 GLY 97 H -0.01 0.21 -0.97 -0.55 8.43 7.11 2dl1A2 GLY 97 HA2 -0.01 0.03 0.49 -0.51 4.01 4.01 2dl1A2 GLY 97 HA3 -0.01 0.03 0.22 -0.51 4.01 3.74 2dl1A2 LEU 98 H -0.00 0.43 -0.18 -0.55 8.37 8.07 2dl1A2 LEU 98 HA 0.00 -0.01 0.38 -0.75 4.35 3.97 2dl1A2 LEU 98 HB2 0.00 0.13 0.25 -0.04 1.64 1.98 2dl1A2 LEU 98 HB3 0.00 -0.07 0.10 -0.04 1.64 1.63 2dl1A2 LEU 98 HG 0.00 0.02 0.00 -0.04 1.64 1.62 2dl1A2 LEU 98 HD13 0.01 -0.02 0.03 -0.04 0.93 0.90 2dl1A2 LEU 98 HD23 0.00 -0.03 -0.00 -0.04 0.89 0.82 2dl1A2 ALA 99 H -0.00 0.11 -0.21 -0.55 8.40 7.75 2dl1A2 ALA 99 HA -0.00 -0.06 0.30 -0.75 4.34 3.83 2dl1A2 ALA 99 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 2dl1A2 THR 100 H -0.00 0.06 -0.01 -0.55 8.28 7.79 2dl1A2 THR 100 HA -0.00 0.08 0.68 -0.75 4.39 4.39 2dl1A2 THR 100 HB -0.00 -0.08 0.07 -0.04 4.32 4.27 2dl1A2 THR 100 HG23 -0.00 0.05 -0.03 -0.04 1.22 1.20 2dl1A2 SER 101 H -0.00 -0.02 0.14 -0.55 8.46 8.03 2dl1A2 SER 101 HA 0.00 0.08 0.37 -0.75 4.49 4.19 2dl1A2 SER 101 HB2 0.00 0.03 0.12 -0.04 3.95 4.06 2dl1A2 SER 101 HB3 0.00 -0.06 0.16 -0.04 3.93 3.98 2dl1A2 LEU 102 H 0.00 0.10 0.18 -0.55 8.37 8.10 2dl1A2 LEU 102 HA -0.00 0.12 0.80 -0.75 4.35 4.51 2dl1A2 LEU 102 HB2 0.00 0.10 0.06 -0.04 1.64 1.76 2dl1A2 LEU 102 HB3 0.00 0.04 -0.06 -0.04 1.64 1.57 2dl1A2 LEU 102 HG -0.01 -0.08 0.02 -0.04 1.64 1.54 2dl1A2 LEU 102 HD13 -0.00 0.04 -0.10 -0.04 0.93 0.83 2dl1A2 LEU 102 HD23 -0.01 -0.03 -0.21 -0.04 0.89 0.61 2dl1A2 GLN 103 H -0.00 0.08 0.06 -0.55 8.47 8.06 2dl1A2 GLN 103 HA -0.00 0.20 0.69 -0.75 4.36 4.49 2dl1A2 GLN 103 HB2 -0.00 -0.02 0.17 -0.04 2.15 2.26 2dl1A2 GLN 103 HB3 -0.00 -0.06 0.06 -0.04 2.02 1.97 2dl1A2 GLN 103 HG2 -0.00 0.06 -0.07 -0.04 2.40 2.35 2dl1A2 GLN 103 HG3 -0.00 0.05 -0.08 -0.04 2.39 2.32 2dl1A2 GLN 103 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2dl1A2 GLN 103 HE22 -0.00 0.03 -0.04 -0.04 7.69 7.64 2dl1A2 ASN 104 H -0.00 0.03 0.08 -0.55 8.53 8.08 2dl1A2 ASN 104 HA -0.01 -0.05 0.31 -0.75 4.76 4.26 2dl1A2 ASN 104 HB2 -0.00 0.05 -0.40 -0.04 2.88 2.49 2dl1A2 ASN 104 HB3 -0.00 0.11 0.03 -0.04 2.79 2.89 2dl1A2 ASN 104 HD21 -0.01 -0.16 0.06 -0.04 7.03 6.87 2dl1A2 ASN 104 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 2dl1A2 ASP 105 H -0.00 -0.05 -0.05 -0.55 8.40 7.75 2dl1A2 ASP 105 HA -0.00 0.13 0.32 -0.75 4.63 4.33 2dl1A2 ASP 105 HB2 -0.00 -0.09 0.19 -0.04 2.71 2.77 2dl1A2 ASP 105 HB3 -0.00 0.03 0.07 -0.04 2.70 2.75 2dl1A2 LEU 106 H -0.00 -0.02 0.07 -0.55 8.37 7.87 2dl1A2 LEU 106 HA 0.00 -0.02 0.42 -0.75 4.35 4.00 2dl1A2 LEU 106 HB2 0.00 -0.10 0.15 -0.04 1.64 1.66 2dl1A2 LEU 106 HB3 0.00 0.19 -0.02 -0.04 1.64 1.77 2dl1A2 LEU 106 HG 0.00 0.00 0.07 -0.04 1.64 1.67 2dl1A2 LEU 106 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 2dl1A2 LEU 106 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 2dl1A2 GLN 107 H 0.00 -0.00 0.18 -0.55 8.47 8.10 2dl1A2 GLN 107 HA 0.00 0.17 0.33 -0.75 4.36 4.11 2dl1A2 GLN 107 HB2 0.00 -0.01 0.09 -0.04 2.15 2.19 2dl1A2 GLN 107 HB3 0.00 -0.15 0.20 -0.04 2.02 2.04 2dl1A2 GLN 107 HG2 0.00 0.13 0.10 -0.04 2.40 2.60 2dl1A2 GLN 107 HG3 0.00 -0.04 0.12 -0.04 2.39 2.43 2dl1A2 GLN 107 HE21 0.00 0.07 0.05 -0.04 6.97 7.05 2dl1A2 GLN 107 HE22 0.00 0.00 0.04 -0.04 7.69 7.69 2dl1A2 GLU 108 H 0.01 0.11 0.12 -0.55 8.60 8.29 2dl1A2 GLU 108 HA 0.00 0.14 0.57 -0.75 4.29 4.25 2dl1A2 GLU 108 HB2 0.00 -0.02 0.14 -0.04 2.09 2.17 2dl1A2 GLU 108 HB3 -0.00 -0.00 0.10 -0.04 1.99 2.05 2dl1A2 GLU 108 HG2 -0.00 0.29 -0.60 -0.04 2.34 1.98 2dl1A2 GLU 108 HG3 0.00 -0.03 -0.15 -0.04 2.34 2.12 2dl1A2 VAL 109 H 0.01 0.08 0.10 -0.55 8.24 7.87 2dl1A2 VAL 109 HA 0.01 0.21 0.93 -0.75 4.13 4.53 2dl1A2 VAL 109 HB 0.01 0.18 -0.01 -0.04 2.12 2.25 2dl1A2 VAL 109 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 2dl1A2 VAL 109 HG23 0.01 -0.04 0.03 -0.04 0.95 0.91 2dl1A2 PRO 110 HA 0.02 0.07 0.37 -0.51 4.44 4.38 2dl1A2 PRO 110 HB2 0.02 -0.05 -0.02 -0.04 2.28 2.18 2dl1A2 PRO 110 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 2dl1A2 PRO 110 HG2 0.01 0.05 -0.11 -0.04 2.03 1.94 2dl1A2 PRO 110 HG3 0.02 0.04 0.01 -0.04 2.03 2.06 2dl1A2 PRO 110 HD2 0.01 0.11 0.17 -0.04 3.68 3.92 2dl1A2 PRO 110 HD3 0.02 0.17 0.16 -0.04 3.65 3.95 2dl1A2 SER 111 H 0.01 0.06 0.11 -0.55 8.46 8.10 2dl1A2 SER 111 HA 0.01 0.12 0.44 -0.75 4.49 4.30 2dl1A2 SER 111 HB2 0.01 -0.09 0.20 -0.04 3.95 4.03 2dl1A2 SER 111 HB3 0.01 0.04 0.03 -0.04 3.93 3.96 2dl1A2 GLY 112 H 0.01 0.12 0.09 -0.55 8.43 8.10 2dl1A2 GLY 112 HA2 0.00 0.10 0.26 -0.51 4.01 3.87 2dl1A2 GLY 112 HA3 0.00 0.12 0.30 -0.51 4.01 3.92 2dl1A2 PRO 113 HA 0.00 -0.01 0.47 -0.51 4.44 4.40 2dl1A2 PRO 113 HB2 -0.00 -0.00 0.04 -0.04 2.28 2.27 2dl1A2 PRO 113 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 2dl1A2 PRO 113 HG2 -0.00 0.07 0.12 -0.04 2.03 2.17 2dl1A2 PRO 113 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 2dl1A2 PRO 113 HD2 -0.00 0.16 0.17 -0.04 3.68 3.97 2dl1A2 PRO 113 HD3 -0.00 0.14 0.13 -0.04 3.65 3.88 2dl1A2 SER 114 H 0.00 0.15 0.24 -0.55 8.46 8.31 2dl1A2 SER 114 HA 0.00 0.11 0.29 -0.75 4.49 4.14 2dl1A2 SER 114 HB2 0.00 0.05 0.05 -0.04 3.95 4.01 2dl1A2 SER 114 HB3 0.00 -0.00 0.16 -0.04 3.93 4.05 2dl1A2 SER 115 H -0.00 -0.05 -0.32 -0.55 8.46 7.54 2dl1A2 SER 115 HA -0.00 -0.07 0.26 -0.75 4.49 3.93 2dl1A2 SER 115 HB2 -0.00 0.22 0.05 -0.04 3.95 4.18 2dl1A2 SER 115 HB3 -0.00 -0.04 0.08 -0.04 3.93 3.93 2dl1A2 GLY 116 H -0.00 -0.00 -0.10 -0.55 8.43 7.78 2dl1A2 GLY 116 HA2 -0.00 0.28 0.63 -0.51 4.01 4.40 2dl1A2 GLY 116 HA3 -0.00 0.05 0.05 -0.51 4.01 3.60