============================================================================= 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 -2.386 9.497 7.225 -99.200 -91.000 PHE 23 1.000 -2.808 3.668 7.941 -99.200 -91.000 PHE 25 1.000 -10.024 2.415 -1.444 -99.200 -91.000 TYR 44 0.840 -13.430 -3.620 0.351 -99.200 -91.000 TYR 45 0.840 -6.153 -6.686 2.547 -99.200 -91.000 HIS 51 0.900 -5.936 5.112 -3.261 -99.200 -91.000 HIS 65 0.900 12.825 19.581 3.356 -99.200 -91.000 TRP 70 1.040 7.227 20.007 3.219 -99.200 -91.000 TRP6 70 1.020 6.812 18.243 1.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl1A3 GLY 1 HA2 0.00 -0.02 0.19 -0.51 4.01 3.67 2dl1A3 GLY 1 HA3 0.00 0.00 0.20 -0.51 4.01 3.71 2dl1A3 SER 2 H 0.00 0.25 0.08 -0.55 8.46 8.24 2dl1A3 SER 2 HA 0.00 0.21 0.89 -0.75 4.49 4.84 2dl1A3 SER 2 HB2 0.00 -0.02 0.13 -0.04 3.95 4.02 2dl1A3 SER 2 HB3 0.00 -0.00 0.14 -0.04 3.93 4.03 2dl1A3 SER 3 H 0.00 0.19 -0.18 -0.55 8.46 7.93 2dl1A3 SER 3 HA 0.00 0.16 0.63 -0.75 4.49 4.52 2dl1A3 SER 3 HB2 -0.00 -0.12 0.13 -0.04 3.95 3.92 2dl1A3 SER 3 HB3 -0.00 0.07 -0.18 -0.04 3.93 3.78 2dl1A3 GLY 4 H -0.00 0.09 0.05 -0.55 8.43 8.02 2dl1A3 GLY 4 HA2 -0.01 0.37 0.81 -0.51 4.01 4.67 2dl1A3 GLY 4 HA3 -0.01 -0.03 0.38 -0.51 4.01 3.84 2dl1A3 SER 5 H -0.02 0.15 0.07 -0.55 8.46 8.11 2dl1A3 SER 5 HA -0.02 0.04 0.38 -0.75 4.49 4.14 2dl1A3 SER 5 HB2 -0.01 0.09 -0.18 -0.04 3.95 3.81 2dl1A3 SER 5 HB3 -0.01 0.05 0.06 -0.04 3.93 3.98 2dl1A3 SER 6 H -0.01 0.39 0.46 -0.55 8.46 8.75 2dl1A3 SER 6 HA -0.02 0.13 0.68 -0.75 4.49 4.53 2dl1A3 SER 6 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.01 2dl1A3 SER 6 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 2dl1A3 GLY 7 H -0.01 0.22 0.03 -0.55 8.43 8.13 2dl1A3 GLY 7 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.83 2dl1A3 GLY 7 HA3 -0.01 0.12 0.33 -0.51 4.01 3.94 2dl1A3 GLU 8 H -0.02 0.19 0.26 -0.55 8.60 8.49 2dl1A3 GLU 8 HA -0.06 0.13 0.65 -0.75 4.29 4.25 2dl1A3 GLU 8 HB2 -0.06 0.16 -0.09 -0.04 2.09 2.06 2dl1A3 GLU 8 HB3 -0.10 -0.11 -0.09 -0.04 1.99 1.65 2dl1A3 GLU 8 HG2 -0.15 -0.10 -0.03 -0.04 2.34 2.02 2dl1A3 GLU 8 HG3 -0.09 0.19 -0.02 -0.04 2.34 2.38 2dl1A3 PRO 9 HA 0.03 0.12 0.53 -0.51 4.44 4.61 2dl1A3 PRO 9 HB2 0.15 -0.15 0.10 -0.04 2.28 2.34 2dl1A3 PRO 9 HB3 0.14 0.13 0.15 -0.04 2.02 2.39 2dl1A3 PRO 9 HG2 -0.31 -0.19 0.20 -0.04 2.03 1.68 2dl1A3 PRO 9 HG3 -0.02 0.13 0.10 -0.04 2.03 2.20 2dl1A3 PRO 9 HD2 -0.20 0.15 0.22 -0.04 3.68 3.82 2dl1A3 PRO 9 HD3 -0.05 0.23 0.15 -0.04 3.65 3.93 2dl1A3 ALA 10 H 0.03 0.22 0.24 -0.55 8.40 8.35 2dl1A3 ALA 10 HA 0.01 0.12 0.35 -0.75 4.34 4.06 2dl1A3 ALA 10 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 2dl1A3 GLU 11 H 0.08 -0.03 -0.53 -0.55 8.60 7.58 2dl1A3 GLU 11 HA 0.10 0.12 0.44 -0.75 4.29 4.19 2dl1A3 GLU 11 HB2 0.34 -0.05 0.12 -0.04 2.09 2.46 2dl1A3 GLU 11 HB3 0.42 0.09 0.02 -0.04 1.99 2.47 2dl1A3 GLU 11 HG2 0.27 -0.21 0.12 -0.04 2.34 2.48 2dl1A3 GLU 11 HG3 0.15 0.08 0.09 -0.04 2.34 2.62 2dl1A3 ILE 12 H -0.19 0.13 0.00 -0.55 8.25 7.64 2dl1A3 ILE 12 HA -0.29 0.06 0.44 -0.75 4.18 3.64 2dl1A3 ILE 12 HB -0.35 0.07 0.14 -0.04 1.89 1.71 2dl1A3 ILE 12 HG12 -1.17 0.01 0.06 -0.04 1.49 0.34 2dl1A3 ILE 12 HG13 -1.50 -0.09 0.09 -0.04 1.21 -0.34 2dl1A3 ILE 12 HG23 -0.27 0.02 -0.13 -0.04 0.93 0.50 2dl1A3 ILE 12 HD13 -1.10 0.02 -0.00 -0.04 0.88 -0.24 2dl1A3 LYS 13 H -0.09 0.51 -0.21 -0.55 8.42 8.07 2dl1A3 LYS 13 HA -0.05 0.03 0.29 -0.75 4.32 3.85 2dl1A3 LYS 13 HB2 -0.02 0.02 0.01 -0.04 1.87 1.84 2dl1A3 LYS 13 HB3 -0.03 0.02 -0.09 -0.04 1.79 1.65 2dl1A3 LYS 13 HG2 0.00 0.20 -0.00 -0.04 1.46 1.62 2dl1A3 LYS 13 HG3 0.01 -0.04 -0.37 -0.04 1.46 1.01 2dl1A3 LYS 13 HD2 0.01 -0.09 0.03 -0.04 1.69 1.60 2dl1A3 LYS 13 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2dl1A3 LYS 13 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2dl1A3 LYS 13 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.94 2dl1A3 ILE 14 H -0.00 0.41 -0.42 -0.55 8.25 7.69 2dl1A3 ILE 14 HA 0.04 -0.00 0.48 -0.75 4.18 3.94 2dl1A3 ILE 14 HB 0.04 0.17 0.24 -0.04 1.89 2.30 2dl1A3 ILE 14 HG12 0.03 -0.06 0.05 -0.04 1.49 1.48 2dl1A3 ILE 14 HG13 0.03 0.09 0.12 -0.04 1.21 1.41 2dl1A3 ILE 14 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.86 2dl1A3 ILE 14 HD13 0.04 -0.03 0.01 -0.04 0.88 0.86 2dl1A3 ILE 15 H 0.01 0.47 0.06 -0.55 8.25 8.25 2dl1A3 ILE 15 HA 0.08 -0.01 0.39 -0.75 4.18 3.89 2dl1A3 ILE 15 HB -0.04 0.04 0.18 -0.04 1.89 2.03 2dl1A3 ILE 15 HG12 0.08 0.25 0.16 -0.04 1.49 1.94 2dl1A3 ILE 15 HG13 0.06 0.04 0.18 -0.04 1.21 1.45 2dl1A3 ILE 15 HG23 0.02 0.01 -0.03 -0.04 0.93 0.89 2dl1A3 ILE 15 HD13 0.07 -0.05 -0.07 -0.04 0.88 0.79 2dl1A3 ARG 16 H -0.00 0.56 -0.40 -0.55 8.46 8.07 2dl1A3 ARG 16 HA 0.07 -0.00 0.35 -0.75 4.34 4.00 2dl1A3 ARG 16 HB2 -0.02 0.13 0.09 -0.04 1.90 2.05 2dl1A3 ARG 16 HB3 0.02 0.02 -0.00 -0.04 1.80 1.80 2dl1A3 ARG 16 HG2 0.03 -0.03 0.00 -0.04 1.67 1.63 2dl1A3 ARG 16 HG3 -0.04 -0.04 -0.01 -0.04 1.67 1.54 2dl1A3 ARG 16 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.08 2dl1A3 ARG 16 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.14 2dl1A3 GLU 17 H 0.06 0.43 -0.09 -0.55 8.60 8.45 2dl1A3 GLU 17 HA 0.06 0.02 0.49 -0.75 4.29 4.11 2dl1A3 GLU 17 HB2 0.05 0.00 0.14 -0.04 2.09 2.24 2dl1A3 GLU 17 HB3 0.07 0.16 0.26 -0.04 1.99 2.43 2dl1A3 GLU 17 HG2 0.13 0.01 -0.13 -0.04 2.34 2.32 2dl1A3 GLU 17 HG3 0.09 -0.12 -0.09 -0.04 2.34 2.19 2dl1A3 ALA 18 H 0.12 0.65 0.04 -0.55 8.40 8.66 2dl1A3 ALA 18 HA 0.25 -0.07 0.34 -0.75 4.34 4.10 2dl1A3 ALA 18 HB3 0.15 0.06 -0.03 -0.04 1.41 1.55 2dl1A3 TYR 19 H 0.22 0.63 -0.42 -0.55 8.29 8.17 2dl1A3 TYR 19 HA 0.15 -0.02 0.33 -0.75 4.56 4.27 2dl1A3 TYR 19 HB2 0.06 0.02 0.07 -0.04 3.06 3.16 2dl1A3 TYR 19 HB3 0.03 0.18 0.13 -0.04 2.98 3.29 2dl1A3 TYR 19 HD2 0.07 0.05 0.00 -0.04 7.15 7.23 2dl1A3 TYR 19 HE2 -0.08 -0.01 0.02 -0.04 6.85 6.73 2dl1A3 LYS 20 H 0.07 0.44 -0.44 -0.55 8.42 7.94 2dl1A3 LYS 20 HA -0.23 0.10 0.66 -0.75 4.32 4.10 2dl1A3 LYS 20 HB2 -0.01 0.15 0.18 -0.04 1.87 2.16 2dl1A3 LYS 20 HB3 -0.05 -0.09 0.21 -0.04 1.79 1.82 2dl1A3 LYS 20 HG2 -0.11 -0.05 -0.06 -0.04 1.46 1.19 2dl1A3 LYS 20 HG3 -0.11 0.01 0.02 -0.04 1.46 1.33 2dl1A3 LYS 20 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 2dl1A3 LYS 20 HD3 -0.02 0.04 0.02 -0.04 1.68 1.68 2dl1A3 LYS 20 HE2 -0.04 -0.00 0.00 -0.04 2.99 2.91 2dl1A3 LYS 20 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.82 2dl1A3 LYS 21 H -0.04 0.51 0.17 -0.55 8.42 8.50 2dl1A3 LYS 21 HA -0.37 -0.01 0.38 -0.75 4.32 3.57 2dl1A3 LYS 21 HB2 -0.11 0.02 0.07 -0.04 1.87 1.81 2dl1A3 LYS 21 HB3 -0.43 -0.02 0.03 -0.04 1.79 1.33 2dl1A3 LYS 21 HG2 -0.06 -0.02 0.12 -0.04 1.46 1.47 2dl1A3 LYS 21 HG3 0.12 0.01 -0.07 -0.04 1.46 1.48 2dl1A3 LYS 21 HD2 0.23 0.01 -0.01 -0.04 1.69 1.88 2dl1A3 LYS 21 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 2dl1A3 LYS 21 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 2dl1A3 LYS 21 HE3 0.06 0.01 0.00 -0.04 2.99 3.02 2dl1A3 ALA 22 H 0.03 0.55 -0.25 -0.55 8.40 8.18 2dl1A3 ALA 22 HA 0.11 -0.02 0.46 -0.75 4.34 4.13 2dl1A3 ALA 22 HB3 0.12 0.00 0.01 -0.04 1.41 1.50 2dl1A3 PHE 23 H 0.07 0.36 -0.26 -0.55 8.34 7.96 2dl1A3 PHE 23 HA -0.04 0.01 0.52 -0.75 4.62 4.36 2dl1A3 PHE 23 HB2 -0.32 0.40 0.28 -0.04 3.15 3.47 2dl1A3 PHE 23 HB3 -0.21 -0.07 0.07 -0.04 3.06 2.82 2dl1A3 PHE 23 HD2 -0.10 0.04 0.10 -0.04 7.28 7.28 2dl1A3 PHE 23 HE2 0.06 -0.04 -0.09 -0.04 7.38 7.28 2dl1A3 PHE 23 HZ 0.04 0.00 -0.08 -0.04 7.32 7.24 2dl1A3 LEU 24 H -0.08 0.43 -0.49 -0.55 8.37 7.68 2dl1A3 LEU 24 HA -0.11 0.06 0.61 -0.75 4.35 4.16 2dl1A3 LEU 24 HB2 -0.22 -0.04 -0.03 -0.04 1.64 1.31 2dl1A3 LEU 24 HB3 -0.35 0.05 0.13 -0.04 1.64 1.43 2dl1A3 LEU 24 HG -0.74 0.04 -0.30 -0.04 1.64 0.60 2dl1A3 LEU 24 HD13 -0.23 -0.02 -0.07 -0.04 0.93 0.57 2dl1A3 LEU 24 HD23 -0.62 -0.02 -0.02 -0.04 0.89 0.19 2dl1A3 PHE 25 H -0.23 0.81 0.21 -0.55 8.34 8.57 2dl1A3 PHE 25 HA -0.06 -0.01 0.42 -0.75 4.62 4.21 2dl1A3 PHE 25 HB2 -0.04 0.07 0.19 -0.04 3.15 3.33 2dl1A3 PHE 25 HB3 0.05 0.16 0.22 -0.04 3.06 3.45 2dl1A3 PHE 25 HD2 -0.12 0.03 -0.03 -0.04 7.28 7.12 2dl1A3 PHE 25 HE2 -0.21 -0.02 -0.02 -0.04 7.38 7.09 2dl1A3 PHE 25 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 2dl1A3 VAL 26 H 0.04 0.24 -0.68 -0.55 8.24 7.29 2dl1A3 VAL 26 HA 0.15 0.04 0.41 -0.75 4.13 3.98 2dl1A3 VAL 26 HB -0.06 0.10 0.11 -0.04 2.12 2.22 2dl1A3 VAL 26 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 2dl1A3 VAL 26 HG23 -0.04 0.03 0.02 -0.04 0.95 0.92 2dl1A3 ASN 27 H -0.00 0.41 -0.04 -0.55 8.53 8.35 2dl1A3 ASN 27 HA 0.00 0.01 0.35 -0.75 4.76 4.36 2dl1A3 ASN 27 HB2 0.00 0.07 0.19 -0.04 2.88 3.10 2dl1A3 ASN 27 HB3 -0.07 0.13 0.17 -0.04 2.79 2.98 2dl1A3 ASN 27 HD21 -0.10 0.04 -0.10 -0.04 7.03 6.82 2dl1A3 ASN 27 HD22 -0.07 -0.03 -0.07 -0.04 7.74 7.53 2dl1A3 LYS 28 H -0.18 0.35 -0.51 -0.55 8.42 7.53 2dl1A3 LYS 28 HA -0.33 -0.02 0.41 -0.75 4.32 3.63 2dl1A3 LYS 28 HB2 -0.64 0.25 0.12 -0.04 1.87 1.56 2dl1A3 LYS 28 HB3 -1.66 -0.07 0.03 -0.04 1.79 0.05 2dl1A3 LYS 28 HG2 -0.34 -0.05 0.02 -0.04 1.46 1.05 2dl1A3 LYS 28 HG3 -0.27 0.22 0.02 -0.04 1.46 1.39 2dl1A3 LYS 28 HD2 -0.11 0.01 0.02 -0.04 1.69 1.56 2dl1A3 LYS 28 HD3 -0.45 -0.04 0.01 -0.04 1.68 1.16 2dl1A3 LYS 28 HE2 -0.16 0.01 -0.04 -0.04 2.99 2.76 2dl1A3 LYS 28 HE3 -0.16 -0.02 -0.08 -0.04 2.99 2.69 2dl1A3 GLY 29 H -0.29 0.52 -0.09 -0.55 8.43 8.03 2dl1A3 GLY 29 HA2 -0.45 -0.05 0.42 -0.51 4.01 3.41 2dl1A3 GLY 29 HA3 -1.35 0.07 0.29 -0.51 4.01 2.51 2dl1A3 LEU 30 H -0.06 0.42 -0.40 -0.55 8.37 7.79 2dl1A3 LEU 30 HA 0.15 0.06 0.47 -0.75 4.35 4.27 2dl1A3 LEU 30 HB2 0.02 0.16 0.14 -0.04 1.64 1.92 2dl1A3 LEU 30 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.59 2dl1A3 LEU 30 HG 0.18 0.02 -0.10 -0.04 1.64 1.70 2dl1A3 LEU 30 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 2dl1A3 LEU 30 HD23 0.10 -0.00 -0.03 -0.04 0.89 0.91 2dl1A3 ASN 31 H -0.07 0.53 -0.01 -0.55 8.53 8.43 2dl1A3 ASN 31 HA -0.02 0.04 0.41 -0.75 4.76 4.44 2dl1A3 ASN 31 HB2 -0.06 0.00 0.11 -0.04 2.88 2.90 2dl1A3 ASN 31 HB3 -0.11 0.12 0.25 -0.04 2.79 3.00 2dl1A3 ASN 31 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 2dl1A3 ASN 31 HD22 -0.03 0.01 0.00 -0.04 7.74 7.69 2dl1A3 THR 32 H -0.07 0.55 -0.01 -0.55 8.28 8.20 2dl1A3 THR 32 HA 0.01 -0.04 0.37 -0.75 4.39 3.98 2dl1A3 THR 32 HB 0.04 0.15 -0.08 -0.04 4.32 4.39 2dl1A3 THR 32 HG23 0.10 -0.05 -0.02 -0.04 1.22 1.21 2dl1A3 ASP 33 H 0.02 0.35 -0.38 -0.55 8.40 7.84 2dl1A3 ASP 33 HA 0.05 0.05 0.25 -0.75 4.63 4.23 2dl1A3 ASP 33 HB2 0.13 -0.02 0.09 -0.04 2.71 2.87 2dl1A3 ASP 33 HB3 0.09 0.16 0.14 -0.04 2.70 3.04 2dl1A3 GLU 34 H 0.02 0.41 -0.37 -0.55 8.60 8.12 2dl1A3 GLU 34 HA 0.02 0.04 0.49 -0.75 4.29 4.09 2dl1A3 GLU 34 HB2 0.01 -0.08 0.09 -0.04 2.09 2.07 2dl1A3 GLU 34 HB3 0.01 0.13 0.20 -0.04 1.99 2.29 2dl1A3 GLU 34 HG2 0.00 0.12 0.06 -0.04 2.34 2.48 2dl1A3 GLU 34 HG3 0.01 -0.05 -0.32 -0.04 2.34 1.93 2dl1A3 LEU 35 H 0.01 0.48 0.01 -0.55 8.37 8.32 2dl1A3 LEU 35 HA 0.01 0.05 0.48 -0.75 4.35 4.13 2dl1A3 LEU 35 HB2 0.01 -0.02 0.17 -0.04 1.64 1.76 2dl1A3 LEU 35 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 2dl1A3 LEU 35 HG -0.00 0.10 -0.03 -0.04 1.64 1.67 2dl1A3 LEU 35 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 2dl1A3 LEU 35 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 2dl1A3 GLY 36 H 0.02 0.58 -0.21 -0.55 8.43 8.27 2dl1A3 GLY 36 HA2 0.02 0.11 0.20 -0.51 4.01 3.83 2dl1A3 GLY 36 HA3 0.01 0.15 0.85 -0.51 4.01 4.52 2dl1A3 GLN 37 H 0.02 0.25 0.02 -0.55 8.47 8.22 2dl1A3 GLN 37 HA 0.02 0.01 0.46 -0.75 4.36 4.10 2dl1A3 GLN 37 HB2 0.04 -0.01 0.11 -0.04 2.15 2.25 2dl1A3 GLN 37 HB3 0.03 -0.22 0.01 -0.04 2.02 1.80 2dl1A3 GLN 37 HG2 0.03 0.03 0.04 -0.04 2.40 2.46 2dl1A3 GLN 37 HG3 0.03 -0.03 0.02 -0.04 2.39 2.37 2dl1A3 GLN 37 HE21 0.01 0.11 -0.18 -0.04 6.97 6.87 2dl1A3 GLN 37 HE22 0.01 -0.08 -0.04 -0.04 7.69 7.54 2dl1A3 LYS 38 H 0.02 0.21 0.29 -0.55 8.42 8.39 2dl1A3 LYS 38 HA 0.04 0.20 0.62 -0.75 4.32 4.42 2dl1A3 LYS 38 HB2 0.02 -0.05 0.08 -0.04 1.87 1.88 2dl1A3 LYS 38 HB3 0.03 0.08 0.10 -0.04 1.79 1.96 2dl1A3 LYS 38 HG2 0.02 0.21 0.13 -0.04 1.46 1.78 2dl1A3 LYS 38 HG3 0.02 0.04 0.05 -0.04 1.46 1.52 2dl1A3 LYS 38 HD2 0.03 0.03 0.00 -0.04 1.69 1.70 2dl1A3 LYS 38 HD3 0.04 -0.05 -0.20 -0.04 1.68 1.42 2dl1A3 LYS 38 HE2 0.02 0.10 -0.01 -0.04 2.99 3.05 2dl1A3 LYS 38 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2dl1A3 GLU 39 H 0.01 0.04 0.02 -0.55 8.60 8.13 2dl1A3 GLU 39 HA 0.01 0.22 0.61 -0.75 4.29 4.38 2dl1A3 GLU 39 HB2 -0.00 -0.06 0.19 -0.04 2.09 2.18 2dl1A3 GLU 39 HB3 -0.02 0.05 0.01 -0.04 1.99 1.98 2dl1A3 GLU 39 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 2dl1A3 GLU 39 HG3 0.00 0.05 -0.03 -0.04 2.34 2.32 2dl1A3 GLU 40 H -0.00 0.13 0.02 -0.55 8.60 8.21 2dl1A3 GLU 40 HA -0.12 0.06 0.30 -0.75 4.29 3.78 2dl1A3 GLU 40 HB2 0.03 -0.04 0.07 -0.04 2.09 2.11 2dl1A3 GLU 40 HB3 0.11 0.07 -0.06 -0.04 1.99 2.07 2dl1A3 GLU 40 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 2dl1A3 GLU 40 HG3 -0.14 0.02 0.06 -0.04 2.34 2.24 2dl1A3 ALA 41 H 0.03 0.01 -1.09 -0.55 8.40 6.81 2dl1A3 ALA 41 HA -0.04 0.04 0.44 -0.75 4.34 4.03 2dl1A3 ALA 41 HB3 0.07 0.10 0.01 -0.04 1.41 1.55 2dl1A3 LYS 42 H 0.06 0.38 -0.06 -0.55 8.42 8.24 2dl1A3 LYS 42 HA 0.21 0.02 0.37 -0.75 4.32 4.16 2dl1A3 LYS 42 HB2 0.04 0.12 0.24 -0.04 1.87 2.23 2dl1A3 LYS 42 HB3 0.04 -0.05 0.01 -0.04 1.79 1.75 2dl1A3 LYS 42 HG2 0.07 -0.01 0.10 -0.04 1.46 1.58 2dl1A3 LYS 42 HG3 0.08 0.06 0.11 -0.04 1.46 1.67 2dl1A3 LYS 42 HD2 0.02 -0.06 0.02 -0.04 1.69 1.63 2dl1A3 LYS 42 HD3 0.03 -0.06 -0.05 -0.04 1.68 1.56 2dl1A3 LYS 42 HE2 0.04 0.05 -0.04 -0.04 2.99 3.00 2dl1A3 LYS 42 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2dl1A3 ASN 43 H -0.02 0.38 -0.55 -0.55 8.53 7.79 2dl1A3 ASN 43 HA -0.04 0.07 0.50 -0.75 4.76 4.54 2dl1A3 ASN 43 HB2 -0.09 -0.00 -0.01 -0.04 2.88 2.73 2dl1A3 ASN 43 HB3 -0.18 0.05 0.07 -0.04 2.79 2.69 2dl1A3 ASN 43 HD21 -0.15 -0.01 -0.10 -0.04 7.03 6.73 2dl1A3 ASN 43 HD22 -0.10 0.00 -0.04 -0.04 7.74 7.56 2dl1A3 TYR 44 H -0.13 0.61 0.08 -0.55 8.29 8.31 2dl1A3 TYR 44 HA -0.07 -0.05 0.37 -0.75 4.56 4.06 2dl1A3 TYR 44 HB2 -0.26 0.15 0.23 -0.04 3.06 3.13 2dl1A3 TYR 44 HB3 -0.21 0.06 0.06 -0.04 2.98 2.85 2dl1A3 TYR 44 HD2 0.02 0.00 -0.03 -0.04 7.15 7.10 2dl1A3 TYR 44 HE2 0.04 -0.04 -0.01 -0.04 6.85 6.81 2dl1A3 TYR 45 H 0.02 0.42 -0.74 -0.55 8.29 7.43 2dl1A3 TYR 45 HA 0.06 0.03 0.57 -0.75 4.56 4.46 2dl1A3 TYR 45 HB2 0.03 0.17 0.06 -0.04 3.06 3.29 2dl1A3 TYR 45 HB3 0.02 -0.07 -0.05 -0.04 2.98 2.83 2dl1A3 TYR 45 HD2 0.03 -0.03 -0.13 -0.04 7.15 6.97 2dl1A3 TYR 45 HE2 0.01 0.03 -0.11 -0.04 6.85 6.74 2dl1A3 LYS 46 H 0.10 0.46 0.05 -0.55 8.42 8.47 2dl1A3 LYS 46 HA 0.04 -0.02 0.38 -0.75 4.32 3.96 2dl1A3 LYS 46 HB2 -0.00 0.13 0.33 -0.04 1.87 2.29 2dl1A3 LYS 46 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.70 2dl1A3 LYS 46 HG2 0.01 -0.06 0.11 -0.04 1.46 1.48 2dl1A3 LYS 46 HG3 0.03 0.08 0.12 -0.04 1.46 1.65 2dl1A3 LYS 46 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 2dl1A3 LYS 46 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.61 2dl1A3 LYS 46 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 2dl1A3 LYS 46 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2dl1A3 GLN 47 H -0.01 0.22 -1.04 -0.55 8.47 7.09 2dl1A3 GLN 47 HA -0.09 0.11 0.73 -0.75 4.36 4.36 2dl1A3 GLN 47 HB2 -0.56 0.08 0.10 -0.04 2.15 1.73 2dl1A3 GLN 47 HB3 -0.72 -0.06 0.01 -0.04 2.02 1.21 2dl1A3 GLN 47 HG2 -0.22 -0.03 -0.15 -0.04 2.40 1.96 2dl1A3 GLN 47 HG3 -0.17 0.27 -0.13 -0.04 2.39 2.33 2dl1A3 GLN 47 HE21 -0.23 -0.01 -0.33 -0.04 6.97 6.36 2dl1A3 GLN 47 HE22 -0.19 -0.03 -0.07 -0.04 7.69 7.36 2dl1A3 GLY 48 H 0.06 0.42 0.11 -0.55 8.43 8.47 2dl1A3 GLY 48 HA2 0.21 -0.03 0.40 -0.51 4.01 4.08 2dl1A3 GLY 48 HA3 0.16 0.11 0.36 -0.51 4.01 4.13 2dl1A3 ILE 49 H 0.09 0.53 -0.41 -0.55 8.25 7.90 2dl1A3 ILE 49 HA 0.04 0.02 0.36 -0.75 4.18 3.84 2dl1A3 ILE 49 HB 0.04 0.08 0.01 -0.04 1.89 1.98 2dl1A3 ILE 49 HG12 0.00 -0.03 -0.03 -0.04 1.49 1.39 2dl1A3 ILE 49 HG13 0.02 -0.05 -0.02 -0.04 1.21 1.12 2dl1A3 ILE 49 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.72 2dl1A3 ILE 49 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.69 2dl1A3 GLY 50 H 0.04 0.29 -0.13 -0.55 8.43 8.08 2dl1A3 GLY 50 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 2dl1A3 GLY 50 HA3 -0.02 0.08 0.32 -0.51 4.01 3.88 2dl1A3 HIS 51 H 0.18 0.47 -0.22 -0.55 8.41 8.30 2dl1A3 HIS 51 HA 0.06 -0.02 0.36 -0.75 4.63 4.28 2dl1A3 HIS 51 HB2 0.12 0.16 0.09 -0.04 3.26 3.60 2dl1A3 HIS 51 HB3 0.12 -0.03 -0.00 -0.04 3.20 3.24 2dl1A3 HIS 51 HD2 -0.02 0.25 -0.15 -0.04 6.97 7.02 2dl1A3 HIS 51 HE1 0.19 -0.01 -0.04 -0.04 7.75 7.85 2dl1A3 LEU 52 H 0.15 0.63 -0.11 -0.55 8.37 8.49 2dl1A3 LEU 52 HA 0.11 -0.03 0.32 -0.75 4.35 4.00 2dl1A3 LEU 52 HB2 0.05 0.29 0.22 -0.04 1.64 2.16 2dl1A3 LEU 52 HB3 0.04 -0.07 -0.05 -0.04 1.64 1.52 2dl1A3 LEU 52 HG 0.04 0.14 0.10 -0.04 1.64 1.87 2dl1A3 LEU 52 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.72 2dl1A3 LEU 52 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.75 2dl1A3 LEU 53 H 0.05 0.49 -0.25 -0.55 8.37 8.12 2dl1A3 LEU 53 HA 0.04 0.00 0.42 -0.75 4.35 4.06 2dl1A3 LEU 53 HB2 0.02 0.18 0.10 -0.04 1.64 1.90 2dl1A3 LEU 53 HB3 0.02 -0.05 0.05 -0.04 1.64 1.62 2dl1A3 LEU 53 HG 0.02 0.18 0.01 -0.04 1.64 1.82 2dl1A3 LEU 53 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2dl1A3 LEU 53 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 2dl1A3 ARG 54 H 0.04 0.48 -0.19 -0.55 8.46 8.25 2dl1A3 ARG 54 HA 0.02 0.02 0.40 -0.75 4.34 4.03 2dl1A3 ARG 54 HB2 -0.03 0.02 0.14 -0.04 1.90 1.99 2dl1A3 ARG 54 HB3 0.06 0.03 0.11 -0.04 1.80 1.96 2dl1A3 ARG 54 HG2 0.03 -0.04 -0.04 -0.04 1.67 1.59 2dl1A3 ARG 54 HG3 -0.00 -0.00 0.05 -0.04 1.67 1.67 2dl1A3 ARG 54 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 2dl1A3 ARG 54 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.13 2dl1A3 GLY 55 H 0.09 0.49 -0.26 -0.55 8.43 8.20 2dl1A3 GLY 55 HA2 0.09 0.07 0.64 -0.51 4.01 4.29 2dl1A3 GLY 55 HA3 0.12 -0.00 0.24 -0.51 4.01 3.85 2dl1A3 ILE 56 H 0.07 0.27 -0.20 -0.55 8.25 7.84 2dl1A3 ILE 56 HA 0.08 0.11 0.78 -0.75 4.18 4.39 2dl1A3 ILE 56 HB 0.05 0.00 0.06 -0.04 1.89 1.96 2dl1A3 ILE 56 HG12 0.08 -0.03 -0.00 -0.04 1.49 1.49 2dl1A3 ILE 56 HG13 0.09 -0.01 -0.05 -0.04 1.21 1.20 2dl1A3 ILE 56 HG23 0.05 -0.02 0.05 -0.04 0.93 0.96 2dl1A3 ILE 56 HD13 0.06 -0.08 -0.21 -0.04 0.88 0.61 2dl1A3 SER 57 H 0.06 0.37 -0.23 -0.55 8.46 8.11 2dl1A3 SER 57 HA 0.04 0.16 0.79 -0.75 4.49 4.73 2dl1A3 SER 57 HB2 0.03 -0.03 0.10 -0.04 3.95 4.00 2dl1A3 SER 57 HB3 0.03 0.01 0.17 -0.04 3.93 4.09 2dl1A3 ILE 58 H 0.07 0.23 -0.64 -0.55 8.25 7.36 2dl1A3 ILE 58 HA 0.07 0.13 0.75 -0.75 4.18 4.39 2dl1A3 ILE 58 HB 0.14 0.07 -0.11 -0.04 1.89 1.95 2dl1A3 ILE 58 HG12 0.09 -0.04 -0.38 -0.04 1.49 1.11 2dl1A3 ILE 58 HG13 0.11 0.02 0.01 -0.04 1.21 1.31 2dl1A3 ILE 58 HG23 0.17 -0.07 0.04 -0.04 0.93 1.03 2dl1A3 ILE 58 HD13 0.07 0.09 0.05 -0.04 0.88 1.05 2dl1A3 SER 59 H 0.09 0.05 0.11 -0.55 8.46 8.16 2dl1A3 SER 59 HA 0.03 0.18 0.38 -0.75 4.49 4.33 2dl1A3 SER 59 HB2 0.04 0.09 0.08 -0.04 3.95 4.12 2dl1A3 SER 59 HB3 0.08 -0.09 0.20 -0.04 3.93 4.08 2dl1A3 SER 60 H 0.13 -0.05 0.02 -0.55 8.46 8.01 2dl1A3 SER 60 HA -0.26 -0.12 0.32 -0.75 4.49 3.68 2dl1A3 SER 60 HB2 -0.18 0.05 0.06 -0.04 3.95 3.84 2dl1A3 SER 60 HB3 0.25 -0.07 -0.05 -0.04 3.93 4.02 2dl1A3 LYS 61 H -0.15 -0.17 -0.01 -0.55 8.42 7.53 2dl1A3 LYS 61 HA -0.04 0.14 0.41 -0.75 4.32 4.07 2dl1A3 LYS 61 HB2 -0.04 0.38 -0.17 -0.04 1.87 1.99 2dl1A3 LYS 61 HB3 -0.03 -0.16 -0.15 -0.04 1.79 1.40 2dl1A3 LYS 61 HG2 -0.02 -0.05 -0.08 -0.04 1.46 1.26 2dl1A3 LYS 61 HG3 -0.03 -0.01 -0.07 -0.04 1.46 1.31 2dl1A3 LYS 61 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.60 2dl1A3 LYS 61 HD3 -0.04 0.12 0.12 -0.04 1.68 1.84 2dl1A3 LYS 61 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2dl1A3 LYS 61 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 2dl1A3 GLU 62 H -0.06 -0.04 0.07 -0.55 8.60 8.03 2dl1A3 GLU 62 HA -0.06 0.12 0.40 -0.75 4.29 4.00 2dl1A3 GLU 62 HB2 -0.01 0.03 0.14 -0.04 2.09 2.20 2dl1A3 GLU 62 HB3 -0.01 -0.20 0.20 -0.04 1.99 1.95 2dl1A3 GLU 62 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.25 2dl1A3 GLU 62 HG3 -0.03 0.05 -0.12 -0.04 2.34 2.21 2dl1A3 SER 63 H -0.06 -0.10 0.04 -0.55 8.46 7.79 2dl1A3 SER 63 HA -0.07 0.02 0.40 -0.75 4.49 4.09 2dl1A3 SER 63 HB2 0.12 -0.07 0.14 -0.04 3.95 4.11 2dl1A3 SER 63 HB3 0.06 -0.05 0.06 -0.04 3.93 3.96 2dl1A3 GLU 64 H -0.13 0.02 0.17 -0.55 8.60 8.12 2dl1A3 GLU 64 HA -0.49 0.21 0.43 -0.75 4.29 3.68 2dl1A3 GLU 64 HB2 -0.08 -0.03 0.07 -0.04 2.09 2.01 2dl1A3 GLU 64 HB3 -0.11 -0.06 0.12 -0.04 1.99 1.89 2dl1A3 GLU 64 HG2 -0.12 0.12 0.06 -0.04 2.34 2.36 2dl1A3 GLU 64 HG3 -0.07 -0.03 0.11 -0.04 2.34 2.30 2dl1A3 HIS 65 H -0.20 0.18 0.04 -0.55 8.41 7.88 2dl1A3 HIS 65 HA 0.01 0.14 0.86 -0.75 4.63 4.88 2dl1A3 HIS 65 HB2 -0.07 0.02 0.21 -0.04 3.26 3.39 2dl1A3 HIS 65 HB3 -0.05 -0.06 0.09 -0.04 3.20 3.13 2dl1A3 HIS 65 HD2 -1.01 -0.09 -0.17 -0.04 6.97 5.66 2dl1A3 HIS 65 HE1 -0.19 0.06 -0.04 -0.04 7.75 7.54 2dl1A3 THR 66 H 0.08 0.21 -0.11 -0.55 8.28 7.92 2dl1A3 THR 66 HA 0.06 0.18 1.01 -0.75 4.39 4.88 2dl1A3 THR 66 HB 0.03 0.03 -0.01 -0.04 4.32 4.34 2dl1A3 THR 66 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 2dl1A3 GLY 67 H 0.06 0.14 0.12 -0.55 8.43 8.20 2dl1A3 GLY 67 HA2 0.04 0.07 0.36 -0.51 4.01 3.98 2dl1A3 GLY 67 HA3 0.05 0.19 0.57 -0.51 4.01 4.31 2dl1A3 PRO 68 HA 0.04 -0.00 0.40 -0.51 4.44 4.37 2dl1A3 PRO 68 HB2 0.01 0.05 0.23 -0.04 2.28 2.53 2dl1A3 PRO 68 HB3 0.02 0.04 0.13 -0.04 2.02 2.16 2dl1A3 PRO 68 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 2dl1A3 PRO 68 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 2dl1A3 PRO 68 HD2 0.03 0.14 0.17 -0.04 3.68 3.98 2dl1A3 PRO 68 HD3 0.02 0.12 0.17 -0.04 3.65 3.93 2dl1A3 GLY 69 H 0.10 0.52 0.19 -0.55 8.43 8.69 2dl1A3 GLY 69 HA2 -0.03 0.26 0.94 -0.51 4.01 4.67 2dl1A3 GLY 69 HA3 0.04 0.11 0.21 -0.51 4.01 3.86 2dl1A3 TRP 70 H 0.30 0.21 0.15 -0.55 7.97 8.09 2dl1A3 TRP 70 HA 0.02 0.17 0.71 -0.75 4.62 4.77 2dl1A3 TRP 70 HB2 0.10 0.02 0.10 -0.04 3.23 3.41 2dl1A3 TRP 70 HB3 0.07 0.06 -0.03 -0.04 3.23 3.29 2dl1A3 TRP 70 HD1 0.03 0.00 0.01 -0.04 7.22 7.22 2dl1A3 TRP 70 HE1 -0.00 -0.03 -0.02 -0.04 10.20 10.10 2dl1A3 TRP 70 HE3 0.04 0.00 -0.05 -0.04 7.59 7.54 2dl1A3 TRP 70 HZ2 0.02 -0.10 0.03 -0.04 7.44 7.35 2dl1A3 TRP 70 HZ3 0.04 0.11 -0.08 -0.04 7.13 7.15 2dl1A3 TRP 70 HH2 0.04 -0.12 -0.00 -0.04 7.19 7.07 2dl1A3 GLU 71 H 0.17 0.05 -0.01 -0.55 8.60 8.26 2dl1A3 GLU 71 HA 0.09 0.14 0.31 -0.75 4.29 4.07 2dl1A3 GLU 71 HB2 0.05 -0.10 0.06 -0.04 2.09 2.06 2dl1A3 GLU 71 HB3 0.03 0.09 -0.08 -0.04 1.99 1.98 2dl1A3 GLU 71 HG2 0.04 0.04 -0.03 -0.04 2.34 2.35 2dl1A3 GLU 71 HG3 0.05 0.06 0.02 -0.04 2.34 2.42 2dl1A3 SER 72 H 0.01 0.12 -0.33 -0.55 8.46 7.71 2dl1A3 SER 72 HA -0.04 0.09 0.38 -0.75 4.49 4.17 2dl1A3 SER 72 HB2 -0.06 0.04 -0.01 -0.04 3.95 3.88 2dl1A3 SER 72 HB3 -0.09 0.06 -0.09 -0.04 3.93 3.77 2dl1A3 ALA 73 H -0.06 0.13 -0.32 -0.55 8.40 7.61 2dl1A3 ALA 73 HA -0.13 0.04 0.37 -0.75 4.34 3.87 2dl1A3 ALA 73 HB3 -0.21 0.01 0.12 -0.04 1.41 1.28 2dl1A3 ARG 74 H 0.10 0.60 -0.37 -0.55 8.46 8.23 2dl1A3 ARG 74 HA 0.11 0.08 0.56 -0.75 4.34 4.34 2dl1A3 ARG 74 HB2 0.09 0.12 0.09 -0.04 1.90 2.16 2dl1A3 ARG 74 HB3 0.06 -0.03 0.07 -0.04 1.80 1.85 2dl1A3 ARG 74 HG2 0.20 0.01 -0.03 -0.04 1.67 1.81 2dl1A3 ARG 74 HG3 0.34 0.05 -0.08 -0.04 1.67 1.93 2dl1A3 ARG 74 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 2dl1A3 ARG 74 HD3 -0.10 0.00 -0.06 -0.04 3.22 3.03 2dl1A3 GLN 75 H -0.01 0.33 -0.34 -0.55 8.47 7.91 2dl1A3 GLN 75 HA 0.00 0.09 0.67 -0.75 4.36 4.36 2dl1A3 GLN 75 HB2 -0.01 -0.04 0.08 -0.04 2.15 2.14 2dl1A3 GLN 75 HB3 -0.02 0.08 0.19 -0.04 2.02 2.23 2dl1A3 GLN 75 HG2 -0.12 0.14 0.15 -0.04 2.40 2.53 2dl1A3 GLN 75 HG3 -0.07 -0.04 -0.37 -0.04 2.39 1.86 2dl1A3 GLN 75 HE21 -0.07 0.01 -0.06 -0.04 6.97 6.81 2dl1A3 GLN 75 HE22 -0.04 -0.01 -0.02 -0.04 7.69 7.57 2dl1A3 MET 76 H -0.14 0.56 0.08 -0.55 8.47 8.43 2dl1A3 MET 76 HA -0.23 0.03 0.39 -0.75 4.52 3.96 2dl1A3 MET 76 HB2 -0.36 0.07 0.09 -0.04 2.15 1.90 2dl1A3 MET 76 HB3 -1.08 0.02 -0.00 -0.04 2.03 0.93 2dl1A3 MET 76 HG2 -1.78 0.02 0.01 -0.04 2.63 0.83 2dl1A3 MET 76 HG3 -0.50 -0.05 0.02 -0.04 2.56 2.00 2dl1A3 MET 76 HE3 -0.28 0.01 -0.08 -0.04 2.10 1.70 2dl1A3 GLN 77 H -0.02 0.24 -0.44 -0.55 8.47 7.71 2dl1A3 GLN 77 HA 0.10 0.05 0.35 -0.75 4.36 4.11 2dl1A3 GLN 77 HB2 0.06 0.09 0.13 -0.04 2.15 2.39 2dl1A3 GLN 77 HB3 0.07 0.01 -0.04 -0.04 2.02 2.02 2dl1A3 GLN 77 HG2 0.09 -0.02 0.02 -0.04 2.40 2.44 2dl1A3 GLN 77 HG3 0.08 -0.04 0.06 -0.04 2.39 2.45 2dl1A3 GLN 77 HE21 0.10 0.46 0.28 -0.04 6.97 7.77 2dl1A3 GLN 77 HE22 0.14 -0.11 -0.03 -0.04 7.69 7.65 2dl1A3 GLN 78 H 0.05 0.30 -0.24 -0.55 8.47 8.03 2dl1A3 GLN 78 HA 0.06 0.02 0.37 -0.75 4.36 4.04 2dl1A3 GLN 78 HB2 0.04 0.17 0.23 -0.04 2.15 2.54 2dl1A3 GLN 78 HB3 0.05 -0.00 0.08 -0.04 2.02 2.11 2dl1A3 GLN 78 HG2 0.03 -0.03 -0.00 -0.04 2.40 2.37 2dl1A3 GLN 78 HG3 0.04 -0.03 0.08 -0.04 2.39 2.43 2dl1A3 GLN 78 HE21 0.02 -0.02 0.02 -0.04 6.97 6.95 2dl1A3 GLN 78 HE22 0.01 -0.02 0.02 -0.04 7.69 7.67 2dl1A3 LYS 79 H 0.10 0.42 -0.16 -0.55 8.42 8.22 2dl1A3 LYS 79 HA 0.15 -0.02 0.34 -0.75 4.32 4.04 2dl1A3 LYS 79 HB2 0.15 0.08 0.13 -0.04 1.87 2.19 2dl1A3 LYS 79 HB3 0.41 0.07 0.04 -0.04 1.79 2.27 2dl1A3 LYS 79 HG2 0.24 0.00 -0.02 -0.04 1.46 1.64 2dl1A3 LYS 79 HG3 0.17 -0.04 0.05 -0.04 1.46 1.60 2dl1A3 LYS 79 HD2 0.06 0.00 0.01 -0.04 1.69 1.72 2dl1A3 LYS 79 HD3 0.04 0.00 -0.00 -0.04 1.68 1.69 2dl1A3 LYS 79 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2dl1A3 LYS 79 HE3 0.05 0.00 -0.01 -0.04 2.99 3.00 2dl1A3 MET 80 H 0.28 0.47 -0.22 -0.55 8.47 8.46 2dl1A3 MET 80 HA 0.13 -0.03 0.36 -0.75 4.52 4.23 2dl1A3 MET 80 HB2 0.18 0.28 0.21 -0.04 2.15 2.78 2dl1A3 MET 80 HB3 0.12 -0.06 -0.01 -0.04 2.03 2.04 2dl1A3 MET 80 HG2 0.36 -0.06 0.06 -0.04 2.63 2.95 2dl1A3 MET 80 HG3 0.47 0.14 0.06 -0.04 2.56 3.19 2dl1A3 MET 80 HE3 0.18 0.01 -0.12 -0.04 2.10 2.13 2dl1A3 LYS 81 H 0.09 0.58 -0.08 -0.55 8.42 8.45 2dl1A3 LYS 81 HA 0.03 -0.03 0.41 -0.75 4.32 3.98 2dl1A3 LYS 81 HB2 0.06 0.20 0.23 -0.04 1.87 2.31 2dl1A3 LYS 81 HB3 0.04 -0.04 0.01 -0.04 1.79 1.75 2dl1A3 LYS 81 HG2 0.03 -0.05 0.04 -0.04 1.46 1.44 2dl1A3 LYS 81 HG3 0.04 -0.02 0.05 -0.04 1.46 1.49 2dl1A3 LYS 81 HD2 0.04 0.03 0.01 -0.04 1.69 1.73 2dl1A3 LYS 81 HD3 0.05 0.03 -0.03 -0.04 1.68 1.69 2dl1A3 LYS 81 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2dl1A3 LYS 81 HE3 0.03 0.02 0.01 -0.04 2.99 3.00 2dl1A3 GLU 82 H 0.06 0.60 -0.07 -0.55 8.60 8.65 2dl1A3 GLU 82 HA 0.02 -0.02 0.41 -0.75 4.29 3.95 2dl1A3 GLU 82 HB2 0.08 0.16 0.11 -0.04 2.09 2.41 2dl1A3 GLU 82 HB3 0.05 -0.06 0.07 -0.04 1.99 2.00 2dl1A3 GLU 82 HG2 0.04 -0.04 0.03 -0.04 2.34 2.34 2dl1A3 GLU 82 HG3 0.06 0.00 -0.09 -0.04 2.34 2.28 2dl1A3 THR 83 H 0.02 0.53 -0.36 -0.55 8.28 7.93 2dl1A3 THR 83 HA -0.05 0.02 0.54 -0.75 4.39 4.15 2dl1A3 THR 83 HB -0.28 0.17 0.14 -0.04 4.32 4.30 2dl1A3 THR 83 HG23 -0.38 -0.04 0.01 -0.04 1.22 0.77 2dl1A3 LEU 84 H -0.03 0.55 -0.08 -0.55 8.37 8.26 2dl1A3 LEU 84 HA -0.05 0.01 0.49 -0.75 4.35 4.04 2dl1A3 LEU 84 HB2 -0.01 0.00 0.10 -0.04 1.64 1.69 2dl1A3 LEU 84 HB3 -0.00 0.23 0.29 -0.04 1.64 2.12 2dl1A3 LEU 84 HG -0.01 -0.03 -0.36 -0.04 1.64 1.19 2dl1A3 LEU 84 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 2dl1A3 LEU 84 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 2dl1A3 GLN 85 H -0.01 0.53 0.04 -0.55 8.47 8.48 2dl1A3 GLN 85 HA -0.02 0.01 0.36 -0.75 4.36 3.96 2dl1A3 GLN 85 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.12 2dl1A3 GLN 85 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.07 2dl1A3 GLN 85 HG2 0.00 0.17 0.15 -0.04 2.40 2.67 2dl1A3 GLN 85 HG3 -0.01 0.13 0.01 -0.04 2.39 2.48 2dl1A3 GLN 85 HE21 0.01 0.12 0.06 -0.04 6.97 7.12 2dl1A3 GLN 85 HE22 0.01 -0.05 0.01 -0.04 7.69 7.62 2dl1A3 ASN 86 H -0.03 0.22 -0.67 -0.55 8.53 7.50 2dl1A3 ASN 86 HA -0.03 0.07 0.54 -0.75 4.76 4.58 2dl1A3 ASN 86 HB2 -0.03 0.12 0.17 -0.04 2.88 3.10 2dl1A3 ASN 86 HB3 -0.03 -0.05 -0.01 -0.04 2.79 2.66 2dl1A3 ASN 86 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.97 2dl1A3 ASN 86 HD22 0.01 -0.04 -0.00 -0.04 7.74 7.67 2dl1A3 VAL 87 H -0.08 0.49 -0.10 -0.55 8.24 8.00 2dl1A3 VAL 87 HA -0.22 0.03 0.51 -0.75 4.13 3.70 2dl1A3 VAL 87 HB -0.09 0.07 0.26 -0.04 2.12 2.31 2dl1A3 VAL 87 HG13 -0.25 -0.03 -0.13 -0.04 0.97 0.52 2dl1A3 VAL 87 HG23 -0.07 -0.03 0.03 -0.04 0.95 0.83 2dl1A3 ARG 88 H -0.09 0.76 0.07 -0.55 8.46 8.66 2dl1A3 ARG 88 HA -0.09 -0.02 0.31 -0.75 4.34 3.79 2dl1A3 ARG 88 HB2 -0.05 0.12 0.06 -0.04 1.90 1.99 2dl1A3 ARG 88 HB3 -0.04 -0.02 -0.03 -0.04 1.80 1.67 2dl1A3 ARG 88 HG2 -0.03 -0.05 0.02 -0.04 1.67 1.57 2dl1A3 ARG 88 HG3 -0.04 0.08 0.03 -0.04 1.67 1.71 2dl1A3 ARG 88 HD2 -0.02 -0.00 -0.11 -0.04 3.22 3.05 2dl1A3 ARG 88 HD3 -0.02 -0.00 -0.03 -0.04 3.22 3.13 2dl1A3 THR 89 H -0.08 0.26 -0.77 -0.55 8.28 7.13 2dl1A3 THR 89 HA -0.05 0.03 0.44 -0.75 4.39 4.06 2dl1A3 THR 89 HB -0.06 0.22 0.12 -0.04 4.32 4.56 2dl1A3 THR 89 HG23 -0.04 -0.02 -0.14 -0.04 1.22 0.98 2dl1A3 ARG 90 H -0.16 0.42 -0.02 -0.55 8.46 8.15 2dl1A3 ARG 90 HA -0.08 0.04 0.46 -0.75 4.34 4.00 2dl1A3 ARG 90 HB2 -0.48 0.09 0.18 -0.04 1.90 1.65 2dl1A3 ARG 90 HB3 -0.17 -0.03 0.01 -0.04 1.80 1.57 2dl1A3 ARG 90 HG2 -0.12 0.25 0.15 -0.04 1.67 1.91 2dl1A3 ARG 90 HG3 -0.06 -0.04 0.02 -0.04 1.67 1.54 2dl1A3 ARG 90 HD2 -0.05 -0.05 -0.07 -0.04 3.22 3.01 2dl1A3 ARG 90 HD3 -0.02 -0.00 -0.00 -0.04 3.22 3.15 2dl1A3 LEU 91 H -0.27 0.60 -0.17 -0.55 8.37 7.98 2dl1A3 LEU 91 HA -0.04 0.04 0.43 -0.75 4.35 4.03 2dl1A3 LEU 91 HB2 -0.19 -0.03 0.01 -0.04 1.64 1.39 2dl1A3 LEU 91 HB3 -0.11 0.12 0.04 -0.04 1.64 1.64 2dl1A3 LEU 91 HG -0.00 -0.01 -0.12 -0.04 1.64 1.47 2dl1A3 LEU 91 HD13 0.11 -0.00 0.12 -0.04 0.93 1.11 2dl1A3 LEU 91 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.80 2dl1A3 GLU 92 H -0.07 0.36 -0.46 -0.55 8.60 7.88 2dl1A3 GLU 92 HA -0.02 0.03 0.58 -0.75 4.29 4.13 2dl1A3 GLU 92 HB2 -0.04 0.20 0.26 -0.04 2.09 2.47 2dl1A3 GLU 92 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.90 2dl1A3 GLU 92 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.28 2dl1A3 GLU 92 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 2dl1A3 ILE 93 H -0.03 0.46 -0.11 -0.55 8.25 8.02 2dl1A3 ILE 93 HA -0.00 0.04 0.48 -0.75 4.18 3.94 2dl1A3 ILE 93 HB -0.01 0.11 0.11 -0.04 1.89 2.05 2dl1A3 ILE 93 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.40 2dl1A3 ILE 93 HG13 -0.02 0.27 0.12 -0.04 1.21 1.53 2dl1A3 ILE 93 HG23 0.00 -0.02 0.03 -0.04 0.93 0.91 2dl1A3 ILE 93 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 2dl1A3 LEU 94 H 0.01 0.21 -0.49 -0.55 8.37 7.55 2dl1A3 LEU 94 HA 0.03 0.11 0.51 -0.75 4.35 4.26 2dl1A3 LEU 94 HB2 0.06 0.08 0.16 -0.04 1.64 1.89 2dl1A3 LEU 94 HB3 0.07 -0.00 0.06 -0.04 1.64 1.73 2dl1A3 LEU 94 HG 0.07 0.19 0.05 -0.04 1.64 1.91 2dl1A3 LEU 94 HD13 0.26 -0.05 -0.17 -0.04 0.93 0.93 2dl1A3 LEU 94 HD23 0.10 -0.01 0.02 -0.04 0.89 0.96 2dl1A3 GLU 95 H 0.02 0.33 -0.12 -0.55 8.60 8.28 2dl1A3 GLU 95 HA 0.02 0.06 0.48 -0.75 4.29 4.10 2dl1A3 GLU 95 HB2 0.00 0.04 0.19 -0.04 2.09 2.28 2dl1A3 GLU 95 HB3 0.01 -0.04 0.04 -0.04 1.99 1.95 2dl1A3 GLU 95 HG2 0.02 0.02 0.14 -0.04 2.34 2.48 2dl1A3 GLU 95 HG3 0.01 0.03 0.10 -0.04 2.34 2.44 2dl1A3 LYS 96 H 0.00 0.44 -0.02 -0.55 8.42 8.29 2dl1A3 LYS 96 HA 0.00 -0.02 0.31 -0.75 4.32 3.85 2dl1A3 LYS 96 HB2 0.00 -0.06 0.04 -0.04 1.87 1.81 2dl1A3 LYS 96 HB3 -0.00 0.24 0.16 -0.04 1.79 2.14 2dl1A3 LYS 96 HG2 0.00 0.08 -0.10 -0.04 1.46 1.40 2dl1A3 LYS 96 HG3 0.00 -0.01 -0.40 -0.04 1.46 1.01 2dl1A3 LYS 96 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.56 2dl1A3 LYS 96 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2dl1A3 LYS 96 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2dl1A3 LYS 96 HE3 0.00 0.03 -0.09 -0.04 2.99 2.90 2dl1A3 GLY 97 H 0.01 0.19 -0.72 -0.55 8.43 7.36 2dl1A3 GLY 97 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 2dl1A3 GLY 97 HA3 0.01 0.08 0.24 -0.51 4.01 3.84 2dl1A3 LEU 98 H 0.01 0.33 -0.36 -0.55 8.37 7.81 2dl1A3 LEU 98 HA 0.01 -0.06 0.38 -0.75 4.35 3.92 2dl1A3 LEU 98 HB2 0.01 0.01 0.24 -0.04 1.64 1.86 2dl1A3 LEU 98 HB3 0.01 -0.09 0.24 -0.04 1.64 1.76 2dl1A3 LEU 98 HG 0.01 -0.12 0.02 -0.04 1.64 1.51 2dl1A3 LEU 98 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.72 2dl1A3 LEU 98 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2dl1A3 ALA 99 H 0.01 0.11 -0.03 -0.55 8.40 7.94 2dl1A3 ALA 99 HA 0.00 -0.03 0.34 -0.75 4.34 3.90 2dl1A3 ALA 99 HB3 0.00 0.08 0.06 -0.04 1.41 1.51 2dl1A3 THR 100 H 0.00 0.09 0.21 -0.55 8.28 8.03 2dl1A3 THR 100 HA 0.00 -0.04 0.37 -0.75 4.39 3.97 2dl1A3 THR 100 HB 0.00 0.02 0.29 -0.04 4.32 4.59 2dl1A3 THR 100 HG23 0.00 -0.04 0.11 -0.04 1.22 1.26 2dl1A3 SER 101 H 0.00 0.12 -0.20 -0.55 8.46 7.83 2dl1A3 SER 101 HA 0.00 0.16 0.83 -0.75 4.49 4.73 2dl1A3 SER 101 HB2 0.00 -0.12 0.10 -0.04 3.95 3.89 2dl1A3 SER 101 HB3 0.00 0.19 -0.24 -0.04 3.93 3.84 2dl1A3 LEU 102 H 0.00 0.13 0.13 -0.55 8.37 8.08 2dl1A3 LEU 102 HA 0.00 0.06 0.35 -0.75 4.35 4.01 2dl1A3 LEU 102 HB2 -0.00 0.00 0.15 -0.04 1.64 1.75 2dl1A3 LEU 102 HB3 -0.00 -0.04 0.09 -0.04 1.64 1.65 2dl1A3 LEU 102 HG -0.00 0.02 -0.08 -0.04 1.64 1.54 2dl1A3 LEU 102 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 2dl1A3 LEU 102 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.83 2dl1A3 GLN 103 H 0.00 -0.03 -0.28 -0.55 8.47 7.62 2dl1A3 GLN 103 HA -0.00 0.17 0.76 -0.75 4.36 4.54 2dl1A3 GLN 103 HB2 -0.00 -0.06 0.02 -0.04 2.15 2.07 2dl1A3 GLN 103 HB3 -0.00 0.01 -0.13 -0.04 2.02 1.86 2dl1A3 GLN 103 HG2 -0.00 0.02 0.01 -0.04 2.40 2.38 2dl1A3 GLN 103 HG3 -0.00 0.03 -0.03 -0.04 2.39 2.35 2dl1A3 GLN 103 HE21 -0.00 0.00 -0.06 -0.04 6.97 6.87 2dl1A3 GLN 103 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.61 2dl1A3 ASN 104 H 0.00 0.19 0.12 -0.55 8.53 8.29 2dl1A3 ASN 104 HA 0.00 0.06 0.73 -0.75 4.76 4.80 2dl1A3 ASN 104 HB2 0.00 -0.03 0.05 -0.04 2.88 2.85 2dl1A3 ASN 104 HB3 0.00 0.08 0.03 -0.04 2.79 2.86 2dl1A3 ASN 104 HD21 0.00 -0.12 0.07 -0.04 7.03 6.94 2dl1A3 ASN 104 HD22 0.00 0.03 0.10 -0.04 7.74 7.82 2dl1A3 ASP 105 H 0.00 0.13 0.12 -0.55 8.40 8.11 2dl1A3 ASP 105 HA -0.00 0.18 0.86 -0.75 4.63 4.92 2dl1A3 ASP 105 HB2 -0.00 -0.04 0.02 -0.04 2.71 2.64 2dl1A3 ASP 105 HB3 -0.00 0.04 0.01 -0.04 2.70 2.71 2dl1A3 LEU 106 H -0.00 0.20 0.22 -0.55 8.37 8.24 2dl1A3 LEU 106 HA -0.00 0.17 0.75 -0.75 4.35 4.52 2dl1A3 LEU 106 HB2 -0.00 0.10 0.06 -0.04 1.64 1.76 2dl1A3 LEU 106 HB3 -0.00 0.07 0.06 -0.04 1.64 1.73 2dl1A3 LEU 106 HG -0.00 -0.03 -0.28 -0.04 1.64 1.29 2dl1A3 LEU 106 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2dl1A3 LEU 106 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 2dl1A3 GLN 107 H -0.00 0.19 0.18 -0.55 8.47 8.29 2dl1A3 GLN 107 HA -0.00 0.18 0.89 -0.75 4.36 4.67 2dl1A3 GLN 107 HB2 -0.01 -0.01 0.19 -0.04 2.15 2.28 2dl1A3 GLN 107 HB3 -0.00 0.01 -0.08 -0.04 2.02 1.91 2dl1A3 GLN 107 HG2 -0.00 -0.05 -0.00 -0.04 2.40 2.31 2dl1A3 GLN 107 HG3 -0.00 0.04 -0.23 -0.04 2.39 2.15 2dl1A3 GLN 107 HE21 -0.01 0.04 -0.09 -0.04 6.97 6.88 2dl1A3 GLN 107 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.60 2dl1A3 GLU 108 H -0.00 0.19 0.19 -0.55 8.60 8.42 2dl1A3 GLU 108 HA -0.00 0.19 0.79 -0.75 4.29 4.51 2dl1A3 GLU 108 HB2 -0.00 0.05 0.09 -0.04 2.09 2.18 2dl1A3 GLU 108 HB3 -0.00 0.06 0.03 -0.04 1.99 2.04 2dl1A3 GLU 108 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.27 2dl1A3 GLU 108 HG3 -0.00 0.02 -0.07 -0.04 2.34 2.25 2dl1A3 VAL 109 H -0.00 0.21 0.18 -0.55 8.24 8.08 2dl1A3 VAL 109 HA -0.00 0.18 0.83 -0.75 4.13 4.37 2dl1A3 VAL 109 HB -0.00 0.16 0.01 -0.04 2.12 2.24 2dl1A3 VAL 109 HG13 -0.00 0.04 -0.00 -0.04 0.97 0.96 2dl1A3 VAL 109 HG23 -0.00 -0.03 -0.08 -0.04 0.95 0.79 2dl1A3 PRO 110 HA -0.00 0.02 0.47 -0.51 4.44 4.42 2dl1A3 PRO 110 HB2 -0.00 0.13 0.01 -0.04 2.28 2.38 2dl1A3 PRO 110 HB3 -0.00 -0.00 0.12 -0.04 2.02 2.09 2dl1A3 PRO 110 HG2 -0.00 0.04 0.05 -0.04 2.03 2.08 2dl1A3 PRO 110 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 2dl1A3 PRO 110 HD2 -0.00 0.10 0.23 -0.04 3.68 3.96 2dl1A3 PRO 110 HD3 -0.00 0.14 0.18 -0.04 3.65 3.92 2dl1A3 SER 111 H -0.00 0.09 0.20 -0.55 8.46 8.20 2dl1A3 SER 111 HA -0.00 0.21 0.84 -0.75 4.49 4.79 2dl1A3 SER 111 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 2dl1A3 SER 111 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 2dl1A3 GLY 112 H -0.00 0.09 0.05 -0.55 8.43 8.02 2dl1A3 GLY 112 HA2 -0.00 0.04 0.36 -0.51 4.01 3.90 2dl1A3 GLY 112 HA3 -0.00 0.08 0.51 -0.51 4.01 4.09 2dl1A3 PRO 113 HA -0.00 0.09 0.46 -0.51 4.44 4.48 2dl1A3 PRO 113 HB2 -0.00 0.06 0.07 -0.04 2.28 2.37 2dl1A3 PRO 113 HB3 -0.00 0.02 0.14 -0.04 2.02 2.15 2dl1A3 PRO 113 HG2 -0.00 0.05 -0.01 -0.04 2.03 2.02 2dl1A3 PRO 113 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 2dl1A3 PRO 113 HD2 -0.00 0.14 0.15 -0.04 3.68 3.93 2dl1A3 PRO 113 HD3 -0.00 -0.00 0.19 -0.04 3.65 3.79 2dl1A3 SER 114 H -0.00 0.22 0.23 -0.55 8.46 8.37 2dl1A3 SER 114 HA -0.00 0.14 0.56 -0.75 4.49 4.44 2dl1A3 SER 114 HB2 0.00 0.12 0.03 -0.04 3.95 4.06 2dl1A3 SER 114 HB3 -0.00 0.02 -0.14 -0.04 3.93 3.77 2dl1A3 SER 115 H -0.00 0.20 0.03 -0.55 8.46 8.14 2dl1A3 SER 115 HA -0.00 0.21 0.94 -0.75 4.49 4.89 2dl1A3 SER 115 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 2dl1A3 SER 115 HB3 -0.00 0.02 0.21 -0.04 3.93 4.12 2dl1A3 GLY 116 H 0.00 0.26 -0.20 -0.55 8.43 7.95 2dl1A3 GLY 116 HA2 0.00 0.06 0.15 -0.51 4.01 3.71 2dl1A3 GLY 116 HA3 0.00 0.25 0.66 -0.51 4.01 4.41