============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 18 0.900 21.852 3.280 -17.810 -99.200 -91.000 HIS 26 0.900 11.254 4.095 -0.900 -99.200 -91.000 TRP 67 1.040 16.764 -3.491 -1.604 -99.200 -91.000 TRP6 67 1.020 17.021 -1.500 -2.913 -99.200 -91.000 TYR 76 0.840 15.201 -12.898 -1.558 -99.200 -91.000 PHE 77 1.000 12.390 -5.306 0.434 -99.200 -91.000 TYR 78 0.840 17.382 -11.418 5.708 -99.200 -91.000 PHE 80 1.000 18.890 -9.340 11.281 -99.200 -91.000 HIS 84 0.900 8.890 -4.470 22.370 -99.200 -91.000 TYR 86 0.840 6.461 -7.344 12.840 -99.200 -91.000 TYR 89 0.840 3.344 1.016 11.645 -99.200 -91.000 TYR 112 0.840 23.223 -7.704 11.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b6fA9 GLY 17 HA2 0.00 -0.08 0.19 -0.51 4.01 3.61 2b6fA9 GLY 17 HA3 0.00 -0.00 0.13 -0.51 4.01 3.63 2b6fA9 ALA 18 H 0.00 0.06 0.08 -0.55 8.40 8.00 2b6fA9 ALA 18 HA 0.00 0.10 0.54 -0.75 4.34 4.23 2b6fA9 ALA 18 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 2b6fA9 PRO 19 HA -0.00 0.08 0.63 -0.51 4.44 4.63 2b6fA9 PRO 19 HB2 -0.00 0.00 0.05 -0.04 2.28 2.29 2b6fA9 PRO 19 HB3 -0.00 0.02 0.06 -0.04 2.02 2.05 2b6fA9 PRO 19 HG2 -0.00 0.08 0.09 -0.04 2.03 2.15 2b6fA9 PRO 19 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2b6fA9 PRO 19 HD2 0.00 0.07 -0.11 -0.04 3.68 3.60 2b6fA9 PRO 19 HD3 -0.00 0.00 0.17 -0.04 3.65 3.78 2b6fA9 GLU 20 H 0.00 0.18 0.14 -0.55 8.60 8.37 2b6fA9 GLU 20 HA 0.00 0.07 0.30 -0.75 4.29 3.91 2b6fA9 GLU 20 HB2 0.00 -0.07 0.07 -0.04 2.09 2.05 2b6fA9 GLU 20 HB3 0.00 0.04 0.05 -0.04 1.99 2.04 2b6fA9 GLU 20 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 2b6fA9 GLU 20 HG3 0.00 0.04 0.01 -0.04 2.34 2.35 2b6fA9 GLY 21 H -0.00 -0.18 -0.58 -0.55 8.43 7.12 2b6fA9 GLY 21 HA2 -0.00 -0.09 0.24 -0.51 4.01 3.65 2b6fA9 GLY 21 HA3 -0.00 0.13 0.29 -0.51 4.01 3.92 2b6fA9 PRO 22 HA -0.00 0.01 0.38 -0.51 4.44 4.32 2b6fA9 PRO 22 HB2 -0.00 0.02 0.01 -0.04 2.28 2.26 2b6fA9 PRO 22 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 2b6fA9 PRO 22 HG2 -0.00 0.08 0.00 -0.04 2.03 2.07 2b6fA9 PRO 22 HG3 -0.00 0.00 0.04 -0.04 2.03 2.04 2b6fA9 PRO 22 HD2 -0.00 0.15 0.18 -0.04 3.68 3.97 2b6fA9 PRO 22 HD3 -0.00 0.05 0.14 -0.04 3.65 3.79 2b6fA9 GLY 23 H -0.00 0.02 0.09 -0.55 8.43 7.98 2b6fA9 GLY 23 HA2 -0.00 -0.07 0.31 -0.51 4.01 3.73 2b6fA9 GLY 23 HA3 -0.00 0.08 0.33 -0.51 4.01 3.91 2b6fA9 PRO 24 HA 0.00 0.18 0.22 -0.51 4.44 4.33 2b6fA9 PRO 24 HB2 0.00 -0.09 0.09 -0.04 2.28 2.24 2b6fA9 PRO 24 HB3 0.00 0.04 0.04 -0.04 2.02 2.06 2b6fA9 PRO 24 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 2b6fA9 PRO 24 HG3 0.00 0.09 0.03 -0.04 2.03 2.11 2b6fA9 PRO 24 HD2 0.00 0.06 0.15 -0.04 3.68 3.85 2b6fA9 PRO 24 HD3 0.00 -0.01 0.11 -0.04 3.65 3.71 2b6fA9 SER 25 H 0.00 0.04 -0.16 -0.55 8.46 7.80 2b6fA9 SER 25 HA 0.00 0.02 0.43 -0.75 4.49 4.19 2b6fA9 SER 25 HB2 0.00 -0.04 0.10 -0.04 3.95 3.97 2b6fA9 SER 25 HB3 0.00 -0.00 0.17 -0.04 3.93 4.06 2b6fA9 GLY 26 H 0.00 0.36 0.29 -0.55 8.43 8.53 2b6fA9 GLY 26 HA2 0.00 -0.05 0.26 -0.51 4.01 3.72 2b6fA9 GLY 26 HA3 0.00 0.09 0.48 -0.51 4.01 4.08 2b6fA9 GLY 27 H 0.01 0.05 0.15 -0.55 8.43 8.08 2b6fA9 GLY 27 HA2 0.00 0.13 0.62 -0.51 4.01 4.25 2b6fA9 GLY 27 HA3 0.01 -0.01 0.38 -0.51 4.01 3.88 2b6fA9 ALA 28 H 0.00 0.27 0.27 -0.55 8.40 8.39 2b6fA9 ALA 28 HA 0.01 0.09 0.49 -0.75 4.34 4.17 2b6fA9 ALA 28 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 2b6fA9 GLN 29 H 0.01 -0.05 -0.19 -0.55 8.47 7.69 2b6fA9 GLN 29 HA 0.01 0.05 0.30 -0.75 4.36 3.96 2b6fA9 GLN 29 HB2 0.01 -0.17 0.17 -0.04 2.15 2.11 2b6fA9 GLN 29 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2b6fA9 GLN 29 HG2 0.01 -0.08 -0.11 -0.04 2.40 2.18 2b6fA9 GLN 29 HG3 0.01 0.02 -0.19 -0.04 2.39 2.19 2b6fA9 GLN 29 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 2b6fA9 GLN 29 HE22 0.00 0.08 -0.03 -0.04 7.69 7.71 2b6fA9 GLY 30 H 0.01 0.01 0.06 -0.55 8.43 7.96 2b6fA9 GLY 30 HA2 0.02 -0.12 0.38 -0.51 4.01 3.77 2b6fA9 GLY 30 HA3 0.02 0.14 0.49 -0.51 4.01 4.15 2b6fA9 GLY 31 H 0.02 -0.03 0.06 -0.55 8.43 7.93 2b6fA9 GLY 31 HA2 0.03 0.19 0.47 -0.51 4.01 4.19 2b6fA9 GLY 31 HA3 0.02 -0.07 0.40 -0.51 4.01 3.85 2b6fA9 SER 32 H 0.01 0.24 0.20 -0.55 8.46 8.36 2b6fA9 SER 32 HA 0.01 0.03 0.36 -0.75 4.49 4.13 2b6fA9 SER 32 HB2 0.04 -0.16 0.05 -0.04 3.95 3.84 2b6fA9 SER 32 HB3 0.04 0.27 0.02 -0.04 3.93 4.23 2b6fA9 ILE 33 H -0.09 -0.04 0.15 -0.55 8.25 7.72 2b6fA9 ILE 33 HA -0.08 0.16 0.67 -0.75 4.18 4.17 2b6fA9 ILE 33 HB -0.23 -0.01 -0.00 -0.04 1.89 1.61 2b6fA9 ILE 33 HG12 -0.29 -0.06 -0.10 -0.04 1.49 1.00 2b6fA9 ILE 33 HG13 -1.28 -0.03 0.00 -0.04 1.21 -0.14 2b6fA9 ILE 33 HG23 -0.08 -0.00 -0.16 -0.04 0.93 0.64 2b6fA9 ILE 33 HD13 -0.21 0.01 -0.06 -0.04 0.88 0.58 2b6fA9 HIS 34 H -0.30 -0.10 0.13 -0.55 8.41 7.60 2b6fA9 HIS 34 HA 0.01 0.12 0.47 -0.75 4.63 4.47 2b6fA9 HIS 34 HB2 0.01 0.10 0.02 -0.04 3.26 3.35 2b6fA9 HIS 34 HB3 0.01 -0.05 0.17 -0.04 3.20 3.28 2b6fA9 HIS 34 HD2 0.01 0.04 0.04 -0.04 6.97 7.02 2b6fA9 HIS 34 HE1 0.01 0.02 -0.02 -0.04 7.75 7.71 2b6fA9 SER 35 H 0.13 0.08 0.11 -0.55 8.46 8.24 2b6fA9 SER 35 HA 0.04 -0.01 0.37 -0.75 4.49 4.13 2b6fA9 SER 35 HB2 0.04 -0.00 0.16 -0.04 3.95 4.10 2b6fA9 SER 35 HB3 0.05 0.01 0.20 -0.04 3.93 4.14 2b6fA9 GLY 36 H 0.04 0.09 0.15 -0.55 8.43 8.17 2b6fA9 GLY 36 HA2 0.05 0.11 0.50 -0.51 4.01 4.15 2b6fA9 GLY 36 HA3 0.06 0.02 0.26 -0.51 4.01 3.85 2b6fA9 ARG 37 H 0.04 0.01 0.07 -0.55 8.46 8.04 2b6fA9 ARG 37 HA 0.10 0.07 0.42 -0.75 4.34 4.18 2b6fA9 ARG 37 HB2 0.05 0.00 0.05 -0.04 1.90 1.95 2b6fA9 ARG 37 HB3 0.07 -0.00 0.03 -0.04 1.80 1.86 2b6fA9 ARG 37 HG2 0.02 -0.13 0.09 -0.04 1.67 1.60 2b6fA9 ARG 37 HG3 -0.00 0.02 0.03 -0.04 1.67 1.68 2b6fA9 ARG 37 HD2 -0.07 0.01 0.02 -0.04 3.22 3.13 2b6fA9 ARG 37 HD3 -0.01 0.05 -0.02 -0.04 3.22 3.20 2b6fA9 ILE 38 H 0.20 0.13 0.05 -0.55 8.25 8.08 2b6fA9 ILE 38 HA 0.10 0.12 0.71 -0.75 4.18 4.36 2b6fA9 ILE 38 HB 0.11 -0.03 0.13 -0.04 1.89 2.05 2b6fA9 ILE 38 HG12 0.08 0.10 -0.21 -0.04 1.49 1.43 2b6fA9 ILE 38 HG13 0.10 0.15 -0.51 -0.04 1.21 0.91 2b6fA9 ILE 38 HG23 0.11 -0.00 -0.13 -0.04 0.93 0.87 2b6fA9 ILE 38 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.85 2b6fA9 ALA 39 H 0.10 0.17 0.00 -0.55 8.40 8.13 2b6fA9 ALA 39 HA 0.14 0.15 0.80 -0.75 4.34 4.67 2b6fA9 ALA 39 HB3 0.11 0.01 0.15 -0.04 1.41 1.64 2b6fA9 ALA 40 H 0.11 0.29 0.19 -0.55 8.40 8.44 2b6fA9 ALA 40 HA 0.08 0.12 0.65 -0.75 4.34 4.44 2b6fA9 ALA 40 HB3 0.10 0.01 -0.09 -0.04 1.41 1.40 2b6fA9 VAL 41 H 0.04 0.11 0.14 -0.55 8.24 7.98 2b6fA9 VAL 41 HA 0.05 0.08 0.51 -0.75 4.13 4.01 2b6fA9 VAL 41 HB -0.04 0.00 0.09 -0.04 2.12 2.14 2b6fA9 VAL 41 HG13 -0.03 -0.00 -0.12 -0.04 0.97 0.77 2b6fA9 VAL 41 HG23 0.01 0.01 -0.00 -0.04 0.95 0.92 2b6fA9 HIS 42 H 0.03 0.34 0.29 -0.55 8.41 8.52 2b6fA9 HIS 42 HA -0.09 0.10 0.65 -0.75 4.63 4.54 2b6fA9 HIS 42 HB2 -0.17 0.03 0.00 -0.04 3.26 3.08 2b6fA9 HIS 42 HB3 -0.20 0.00 -0.12 -0.04 3.20 2.84 2b6fA9 HIS 42 HD2 -0.14 -0.03 -0.01 -0.04 6.97 6.75 2b6fA9 HIS 42 HE1 -0.03 -0.04 -0.08 -0.04 7.75 7.55 2b6fA9 ASN 43 H -0.08 0.17 0.05 -0.55 8.53 8.12 2b6fA9 ASN 43 HA -0.11 0.21 0.48 -0.75 4.76 4.58 2b6fA9 ASN 43 HB2 -0.08 -0.00 0.14 -0.04 2.88 2.90 2b6fA9 ASN 43 HB3 -0.08 -0.03 -0.10 -0.04 2.79 2.54 2b6fA9 ASN 43 HD21 -0.05 -0.01 -0.05 -0.04 7.03 6.88 2b6fA9 ASN 43 HD22 -0.05 0.03 -0.08 -0.04 7.74 7.61 2b6fA9 VAL 44 H -0.18 0.47 0.20 -0.55 8.24 8.18 2b6fA9 VAL 44 HA -0.31 0.12 0.61 -0.75 4.13 3.79 2b6fA9 VAL 44 HB -0.41 -0.00 -0.02 -0.04 2.12 1.64 2b6fA9 VAL 44 HG13 -0.23 0.04 -0.07 -0.04 0.97 0.67 2b6fA9 VAL 44 HG23 -0.91 0.00 -0.10 -0.04 0.95 -0.09 2b6fA9 PRO 45 HA -0.08 0.10 0.41 -0.51 4.44 4.37 2b6fA9 PRO 45 HB2 -0.07 -0.10 0.01 -0.04 2.28 2.08 2b6fA9 PRO 45 HB3 -0.05 0.06 0.11 -0.04 2.02 2.10 2b6fA9 PRO 45 HG2 -0.08 0.03 0.07 -0.04 2.03 2.00 2b6fA9 PRO 45 HG3 -0.08 0.06 0.08 -0.04 2.03 2.06 2b6fA9 PRO 45 HD2 -0.24 0.07 0.18 -0.04 3.68 3.64 2b6fA9 PRO 45 HD3 -0.16 0.30 0.27 -0.04 3.65 4.01 2b6fA9 LEU 46 H -0.03 0.47 0.26 -0.55 8.37 8.51 2b6fA9 LEU 46 HA 0.01 0.10 0.40 -0.75 4.35 4.11 2b6fA9 LEU 46 HB2 0.02 0.04 0.01 -0.04 1.64 1.67 2b6fA9 LEU 46 HB3 0.08 -0.02 -0.04 -0.04 1.64 1.62 2b6fA9 LEU 46 HG -0.02 -0.12 -0.25 -0.04 1.64 1.21 2b6fA9 LEU 46 HD13 0.02 0.02 -0.36 -0.04 0.93 0.57 2b6fA9 LEU 46 HD23 0.05 -0.01 -0.21 -0.04 0.89 0.68 2b6fA9 SER 47 H -0.01 0.09 -0.14 -0.55 8.46 7.85 2b6fA9 SER 47 HA 0.01 0.11 0.42 -0.75 4.49 4.27 2b6fA9 SER 47 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 2b6fA9 SER 47 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.84 2b6fA9 VAL 48 H -0.03 0.24 -0.68 -0.55 8.24 7.22 2b6fA9 VAL 48 HA 0.02 0.18 0.75 -0.75 4.13 4.32 2b6fA9 VAL 48 HB 0.10 -0.03 0.13 -0.04 2.12 2.28 2b6fA9 VAL 48 HG13 0.00 -0.03 -0.15 -0.04 0.97 0.76 2b6fA9 VAL 48 HG23 -0.05 0.05 -0.08 -0.04 0.95 0.82 2b6fA9 LEU 49 H -0.03 0.30 -0.35 -0.55 8.37 7.74 2b6fA9 LEU 49 HA -0.05 0.09 0.64 -0.75 4.35 4.27 2b6fA9 LEU 49 HB2 -0.10 0.10 0.08 -0.04 1.64 1.68 2b6fA9 LEU 49 HB3 -0.21 -0.05 -0.10 -0.04 1.64 1.24 2b6fA9 LEU 49 HG -0.07 0.14 -0.05 -0.04 1.64 1.61 2b6fA9 LEU 49 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2b6fA9 LEU 49 HD23 -0.12 -0.02 -0.15 -0.04 0.89 0.56 2b6fA9 ILE 50 H -0.19 0.34 0.22 -0.55 8.25 8.07 2b6fA9 ILE 50 HA -0.22 0.12 0.83 -0.75 4.18 4.15 2b6fA9 ILE 50 HB -0.85 0.04 0.25 -0.04 1.89 1.29 2b6fA9 ILE 50 HG12 -0.16 -0.00 -0.14 -0.04 1.49 1.15 2b6fA9 ILE 50 HG13 -0.14 0.11 -0.14 -0.04 1.21 0.99 2b6fA9 ILE 50 HG23 -0.60 -0.03 -0.13 -0.04 0.93 0.13 2b6fA9 ILE 50 HD13 -0.23 -0.04 -0.15 -0.04 0.88 0.42 2b6fA9 ARG 51 H -0.19 0.23 0.02 -0.55 8.46 7.97 2b6fA9 ARG 51 HA -0.30 0.24 0.90 -0.75 4.34 4.43 2b6fA9 ARG 51 HB2 -0.21 0.01 0.10 -0.04 1.90 1.75 2b6fA9 ARG 51 HB3 -0.18 -0.02 0.05 -0.04 1.80 1.61 2b6fA9 ARG 51 HG2 -0.33 0.17 0.02 -0.04 1.67 1.49 2b6fA9 ARG 51 HG3 -0.35 -0.07 -0.50 -0.04 1.67 0.71 2b6fA9 ARG 51 HD2 -0.66 -0.00 -0.08 -0.04 3.22 2.43 2b6fA9 ARG 51 HD3 -0.37 -0.03 -0.05 -0.04 3.22 2.73 2b6fA9 PRO 52 HA -0.00 0.14 0.59 -0.51 4.44 4.66 2b6fA9 PRO 52 HB2 0.09 0.03 0.18 -0.04 2.28 2.54 2b6fA9 PRO 52 HB3 0.05 0.01 0.04 -0.04 2.02 2.07 2b6fA9 PRO 52 HG2 0.23 0.04 -0.09 -0.04 2.03 2.17 2b6fA9 PRO 52 HG3 0.26 0.02 -0.03 -0.04 2.03 2.24 2b6fA9 PRO 52 HD2 -0.15 0.14 0.08 -0.04 3.68 3.71 2b6fA9 PRO 52 HD3 -0.19 0.15 -0.15 -0.04 3.65 3.43 2b6fA9 LEU 53 H -0.01 0.12 -0.56 -0.55 8.37 7.38 2b6fA9 LEU 53 HA 0.08 0.18 0.85 -0.75 4.35 4.70 2b6fA9 LEU 53 HB2 0.22 -0.04 -0.14 -0.04 1.64 1.64 2b6fA9 LEU 53 HB3 0.12 -0.04 0.15 -0.04 1.64 1.84 2b6fA9 LEU 53 HG 0.11 0.03 0.07 -0.04 1.64 1.81 2b6fA9 LEU 53 HD13 0.21 -0.02 -0.01 -0.04 0.93 1.07 2b6fA9 LEU 53 HD23 0.09 0.01 -0.09 -0.04 0.89 0.86 2b6fA9 PRO 54 HA 0.02 0.04 0.31 -0.51 4.44 4.30 2b6fA9 PRO 54 HB2 0.03 -0.00 -0.04 -0.04 2.28 2.22 2b6fA9 PRO 54 HB3 0.02 0.01 0.11 -0.04 2.02 2.13 2b6fA9 PRO 54 HG2 0.03 0.02 0.04 -0.04 2.03 2.08 2b6fA9 PRO 54 HG3 0.02 0.05 0.05 -0.04 2.03 2.10 2b6fA9 PRO 54 HD2 0.05 0.10 0.15 -0.04 3.68 3.93 2b6fA9 PRO 54 HD3 0.03 0.19 -0.04 -0.04 3.65 3.79 2b6fA9 SER 55 H 0.02 0.21 0.20 -0.55 8.46 8.35 2b6fA9 SER 55 HA 0.05 0.11 0.56 -0.75 4.49 4.46 2b6fA9 SER 55 HB2 0.03 -0.03 -0.11 -0.04 3.95 3.80 2b6fA9 SER 55 HB3 0.05 -0.08 -0.01 -0.04 3.93 3.84 2b6fA9 VAL 56 H 0.06 0.17 0.12 -0.55 8.24 8.04 2b6fA9 VAL 56 HA 0.02 0.17 0.89 -0.75 4.13 4.45 2b6fA9 VAL 56 HB 0.05 0.01 0.03 -0.04 2.12 2.16 2b6fA9 VAL 56 HG13 0.09 -0.01 0.03 -0.04 0.97 1.03 2b6fA9 VAL 56 HG23 0.04 0.03 -0.02 -0.04 0.95 0.95 2b6fA9 LEU 57 H -0.02 0.22 0.14 -0.55 8.37 8.17 2b6fA9 LEU 57 HA -0.34 0.08 0.82 -0.75 4.35 4.15 2b6fA9 LEU 57 HB2 -0.08 0.03 0.01 -0.04 1.64 1.56 2b6fA9 LEU 57 HB3 -0.23 -0.00 -0.02 -0.04 1.64 1.35 2b6fA9 LEU 57 HG -0.10 0.01 -0.25 -0.04 1.64 1.26 2b6fA9 LEU 57 HD13 -0.07 0.02 -0.06 -0.04 0.93 0.78 2b6fA9 LEU 57 HD23 -0.48 0.02 -0.27 -0.04 0.89 0.12 2b6fA9 ASP 58 H 0.33 0.12 0.18 -0.55 8.40 8.47 2b6fA9 ASP 58 HA 0.08 0.30 0.86 -0.75 4.63 5.11 2b6fA9 ASP 58 HB2 0.12 0.13 0.04 -0.04 2.71 2.96 2b6fA9 ASP 58 HB3 0.19 -0.05 0.18 -0.04 2.70 2.99 2b6fA9 PRO 59 HA 0.02 0.14 0.45 -0.51 4.44 4.53 2b6fA9 PRO 59 HB2 0.01 0.07 0.03 -0.04 2.28 2.34 2b6fA9 PRO 59 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 2b6fA9 PRO 59 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 2b6fA9 PRO 59 HG3 0.01 0.11 0.08 -0.04 2.03 2.19 2b6fA9 PRO 59 HD2 0.04 0.06 0.26 -0.04 3.68 3.99 2b6fA9 PRO 59 HD3 0.03 0.27 0.22 -0.04 3.65 4.13 2b6fA9 ALA 60 H 0.04 0.09 -0.18 -0.55 8.40 7.80 2b6fA9 ALA 60 HA 0.01 0.21 0.64 -0.75 4.34 4.44 2b6fA9 ALA 60 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2b6fA9 LYS 61 H 0.05 0.06 -0.09 -0.55 8.42 7.89 2b6fA9 LYS 61 HA 0.02 0.16 0.51 -0.75 4.32 4.25 2b6fA9 LYS 61 HB2 0.02 -0.04 0.13 -0.04 1.87 1.93 2b6fA9 LYS 61 HB3 0.08 0.02 -0.01 -0.04 1.79 1.84 2b6fA9 LYS 61 HG2 -0.02 0.03 0.06 -0.04 1.46 1.49 2b6fA9 LYS 61 HG3 -0.03 0.03 0.03 -0.04 1.46 1.45 2b6fA9 LYS 61 HD2 -0.24 -0.04 0.01 -0.04 1.69 1.37 2b6fA9 LYS 61 HD3 -0.10 0.05 0.01 -0.04 1.68 1.61 2b6fA9 LYS 61 HE2 -0.07 0.01 0.02 -0.04 2.99 2.90 2b6fA9 LYS 61 HE3 -0.21 -0.05 0.04 -0.04 2.99 2.73 2b6fA9 VAL 62 H 0.08 0.24 -0.25 -0.55 8.24 7.76 2b6fA9 VAL 62 HA 0.06 0.06 0.41 -0.75 4.13 3.91 2b6fA9 VAL 62 HB 0.02 0.04 0.06 -0.04 2.12 2.20 2b6fA9 VAL 62 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 2b6fA9 VAL 62 HG23 0.04 -0.00 0.04 -0.04 0.95 0.99 2b6fA9 GLN 63 H 0.02 0.20 -0.45 -0.55 8.47 7.68 2b6fA9 GLN 63 HA -0.02 0.08 0.41 -0.75 4.36 4.08 2b6fA9 GLN 63 HB2 0.00 0.09 0.17 -0.04 2.15 2.37 2b6fA9 GLN 63 HB3 -0.01 0.01 -0.03 -0.04 2.02 1.95 2b6fA9 GLN 63 HG2 -0.01 -0.03 0.05 -0.04 2.40 2.37 2b6fA9 GLN 63 HG3 -0.00 0.01 0.07 -0.04 2.39 2.42 2b6fA9 GLN 63 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 2b6fA9 GLN 63 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.64 2b6fA9 SER 64 H 0.01 0.34 -0.21 -0.55 8.46 8.04 2b6fA9 SER 64 HA -0.01 0.05 0.35 -0.75 4.49 4.13 2b6fA9 SER 64 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 2b6fA9 SER 64 HB3 0.00 0.06 0.12 -0.04 3.93 4.08 2b6fA9 LEU 65 H 0.00 0.33 -0.44 -0.55 8.37 7.72 2b6fA9 LEU 65 HA -0.01 0.08 0.51 -0.75 4.35 4.18 2b6fA9 LEU 65 HB2 0.01 0.06 0.18 -0.04 1.64 1.85 2b6fA9 LEU 65 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.59 2b6fA9 LEU 65 HG 0.02 -0.02 -0.02 -0.04 1.64 1.58 2b6fA9 LEU 65 HD13 0.08 -0.00 -0.16 -0.04 0.93 0.81 2b6fA9 LEU 65 HD23 0.04 0.01 0.00 -0.04 0.89 0.90 2b6fA9 VAL 66 H -0.03 0.73 0.05 -0.55 8.24 8.44 2b6fA9 VAL 66 HA -0.12 0.03 0.35 -0.75 4.13 3.63 2b6fA9 VAL 66 HB -0.04 0.03 0.19 -0.04 2.12 2.26 2b6fA9 VAL 66 HG13 -0.06 -0.00 -0.09 -0.04 0.97 0.77 2b6fA9 VAL 66 HG23 -0.06 0.03 0.09 -0.04 0.95 0.97 2b6fA9 ASP 67 H -0.04 0.47 -0.59 -0.55 8.40 7.70 2b6fA9 ASP 67 HA -0.04 0.04 0.47 -0.75 4.63 4.35 2b6fA9 ASP 67 HB2 -0.02 0.09 0.05 -0.04 2.71 2.79 2b6fA9 ASP 67 HB3 -0.02 0.08 0.04 -0.04 2.70 2.75 2b6fA9 THR 68 H -0.04 0.40 -0.15 -0.55 8.28 7.94 2b6fA9 THR 68 HA -0.02 -0.02 0.43 -0.75 4.39 4.02 2b6fA9 THR 68 HB -0.03 0.01 0.17 -0.04 4.32 4.43 2b6fA9 THR 68 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.14 2b6fA9 ILE 69 H -0.09 0.60 -0.08 -0.55 8.25 8.13 2b6fA9 ILE 69 HA -0.08 0.03 0.19 -0.75 4.18 3.56 2b6fA9 ILE 69 HB -0.21 0.06 0.01 -0.04 1.89 1.71 2b6fA9 ILE 69 HG12 -0.18 0.00 -0.02 -0.04 1.49 1.25 2b6fA9 ILE 69 HG13 -0.18 0.17 -0.00 -0.04 1.21 1.16 2b6fA9 ILE 69 HG23 -0.29 -0.00 -0.07 -0.04 0.93 0.53 2b6fA9 ILE 69 HD13 -0.89 -0.01 -0.10 -0.04 0.88 -0.17 2b6fA9 ARG 70 H -0.08 0.29 -0.47 -0.55 8.46 7.64 2b6fA9 ARG 70 HA -0.05 0.04 0.48 -0.75 4.34 4.05 2b6fA9 ARG 70 HB2 -0.05 0.19 0.19 -0.04 1.90 2.18 2b6fA9 ARG 70 HB3 -0.04 -0.07 -0.02 -0.04 1.80 1.63 2b6fA9 ARG 70 HG2 -0.05 -0.03 0.04 -0.04 1.67 1.59 2b6fA9 ARG 70 HG3 -0.07 -0.00 0.00 -0.04 1.67 1.56 2b6fA9 ARG 70 HD2 -0.05 0.03 -0.02 -0.04 3.22 3.15 2b6fA9 ARG 70 HD3 -0.04 -0.06 -0.01 -0.04 3.22 3.08 2b6fA9 GLU 71 H -0.04 0.52 -0.20 -0.55 8.60 8.33 2b6fA9 GLU 71 HA -0.02 0.04 0.69 -0.75 4.29 4.24 2b6fA9 GLU 71 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.10 2b6fA9 GLU 71 HB3 -0.02 -0.01 0.10 -0.04 1.99 2.01 2b6fA9 GLU 71 HG2 -0.01 -0.03 -0.05 -0.04 2.34 2.21 2b6fA9 GLU 71 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.33 2b6fA9 ASP 72 H -0.03 1.03 -0.01 -0.55 8.40 8.85 2b6fA9 ASP 72 HA -0.01 0.09 0.60 -0.75 4.63 4.56 2b6fA9 ASP 72 HB2 -0.01 0.06 -0.26 -0.04 2.71 2.46 2b6fA9 ASP 72 HB3 -0.01 -0.05 0.15 -0.04 2.70 2.75 2b6fA9 PRO 73 HA -0.01 0.09 0.45 -0.51 4.44 4.45 2b6fA9 PRO 73 HB2 0.02 -0.02 0.09 -0.04 2.28 2.32 2b6fA9 PRO 73 HB3 -0.01 0.14 0.15 -0.04 2.02 2.26 2b6fA9 PRO 73 HG2 -0.00 -0.04 -0.01 -0.04 2.03 1.93 2b6fA9 PRO 73 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 2b6fA9 PRO 73 HD2 -0.01 0.01 0.13 -0.04 3.68 3.77 2b6fA9 PRO 73 HD3 -0.02 0.29 -0.03 -0.04 3.65 3.85 2b6fA9 ASP 74 H 0.00 0.03 -0.50 -0.55 8.40 7.39 2b6fA9 ASP 74 HA 0.01 0.19 0.65 -0.75 4.63 4.73 2b6fA9 ASP 74 HB2 0.00 0.00 -0.01 -0.04 2.71 2.67 2b6fA9 ASP 74 HB3 0.00 0.01 0.02 -0.04 2.70 2.69 2b6fA9 SER 75 H 0.00 0.11 -0.12 -0.55 8.46 7.90 2b6fA9 SER 75 HA 0.01 0.05 0.36 -0.75 4.49 4.15 2b6fA9 SER 75 HB2 0.00 0.09 0.06 -0.04 3.95 4.06 2b6fA9 SER 75 HB3 0.01 -0.03 0.16 -0.04 3.93 4.02 2b6fA9 VAL 76 H 0.02 0.26 -1.51 -0.55 8.24 6.46 2b6fA9 VAL 76 HA 0.04 0.11 0.82 -0.75 4.13 4.35 2b6fA9 VAL 76 HB 0.08 0.08 0.05 -0.04 2.12 2.28 2b6fA9 VAL 76 HG13 0.08 -0.00 -0.05 -0.04 0.97 0.96 2b6fA9 VAL 76 HG23 0.00 -0.04 -0.37 -0.04 0.95 0.50 2b6fA9 PRO 77 HA 0.03 0.10 0.47 -0.51 4.44 4.53 2b6fA9 PRO 77 HB2 0.03 0.09 0.03 -0.04 2.28 2.39 2b6fA9 PRO 77 HB3 0.02 -0.02 0.07 -0.04 2.02 2.04 2b6fA9 PRO 77 HG2 0.04 -0.00 0.02 -0.04 2.03 2.04 2b6fA9 PRO 77 HG3 0.03 -0.01 0.03 -0.04 2.03 2.03 2b6fA9 PRO 77 HD2 0.04 0.03 0.17 -0.04 3.68 3.88 2b6fA9 PRO 77 HD3 0.03 0.20 -0.04 -0.04 3.65 3.79 2b6fA9 PRO 78 HA -0.00 0.22 0.37 -0.51 4.44 4.52 2b6fA9 PRO 78 HB2 -0.00 -0.05 -0.10 -0.04 2.28 2.08 2b6fA9 PRO 78 HB3 -0.01 -0.02 -0.13 -0.04 2.02 1.82 2b6fA9 PRO 78 HG2 0.02 0.01 -0.07 -0.04 2.03 1.94 2b6fA9 PRO 78 HG3 0.01 0.00 -0.01 -0.04 2.03 1.99 2b6fA9 PRO 78 HD2 0.02 0.06 0.17 -0.04 3.68 3.88 2b6fA9 PRO 78 HD3 0.01 0.18 0.17 -0.04 3.65 3.97 2b6fA9 ILE 79 H -0.02 0.29 0.21 -0.55 8.25 8.18 2b6fA9 ILE 79 HA 0.03 0.16 0.81 -0.75 4.18 4.43 2b6fA9 ILE 79 HB 0.02 0.00 -0.01 -0.04 1.89 1.86 2b6fA9 ILE 79 HG12 -0.03 0.15 0.06 -0.04 1.49 1.63 2b6fA9 ILE 79 HG13 -0.03 -0.10 0.01 -0.04 1.21 1.05 2b6fA9 ILE 79 HG23 0.05 0.00 -0.10 -0.04 0.93 0.84 2b6fA9 ILE 79 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.68 2b6fA9 ASP 80 H 0.04 0.08 0.12 -0.55 8.40 8.09 2b6fA9 ASP 80 HA 0.05 0.17 0.72 -0.75 4.63 4.82 2b6fA9 ASP 80 HB2 0.06 -0.02 0.06 -0.04 2.71 2.77 2b6fA9 ASP 80 HB3 0.07 -0.03 0.07 -0.04 2.70 2.77 2b6fA9 VAL 81 H 0.07 0.56 0.23 -0.55 8.24 8.55 2b6fA9 VAL 81 HA 0.07 0.09 0.86 -0.75 4.13 4.39 2b6fA9 VAL 81 HB 0.03 0.04 -0.20 -0.04 2.12 1.95 2b6fA9 VAL 81 HG13 0.12 0.03 -0.28 -0.04 0.97 0.80 2b6fA9 VAL 81 HG23 -0.02 -0.03 -0.36 -0.04 0.95 0.49 2b6fA9 LEU 82 H 0.15 0.59 0.32 -0.55 8.37 8.88 2b6fA9 LEU 82 HA 0.19 0.20 0.75 -0.75 4.35 4.74 2b6fA9 LEU 82 HB2 0.21 -0.03 0.13 -0.04 1.64 1.91 2b6fA9 LEU 82 HB3 0.15 -0.04 0.01 -0.04 1.64 1.73 2b6fA9 LEU 82 HG 0.14 -0.03 -0.02 -0.04 1.64 1.70 2b6fA9 LEU 82 HD13 0.10 -0.01 -0.09 -0.04 0.93 0.89 2b6fA9 LEU 82 HD23 0.14 0.00 -0.07 -0.04 0.89 0.92 2b6fA9 TRP 83 H 0.30 0.72 0.21 -0.55 7.97 8.64 2b6fA9 TRP 83 HA 0.05 0.24 0.92 -0.75 4.62 5.07 2b6fA9 TRP 83 HB2 0.18 0.01 -0.15 -0.04 3.23 3.23 2b6fA9 TRP 83 HB3 0.07 -0.08 -0.19 -0.04 3.23 2.98 2b6fA9 TRP 83 HD1 -0.32 0.10 -0.11 -0.04 7.22 6.85 2b6fA9 TRP 83 HE1 -0.14 -0.00 -0.12 -0.04 10.20 9.91 2b6fA9 TRP 83 HE3 0.03 -0.08 -0.11 -0.04 7.59 7.39 2b6fA9 TRP 83 HZ2 -0.01 0.02 -0.04 -0.04 7.44 7.37 2b6fA9 TRP 83 HZ3 -0.01 -0.02 -0.03 -0.04 7.13 7.03 2b6fA9 TRP 83 HH2 -0.01 0.02 -0.02 -0.04 7.19 7.14 2b6fA9 ILE 84 H 0.21 0.59 0.25 -0.55 8.25 8.74 2b6fA9 ILE 84 HA -0.18 0.17 0.93 -0.75 4.18 4.35 2b6fA9 ILE 84 HB 0.08 0.04 -0.04 -0.04 1.89 1.93 2b6fA9 ILE 84 HG12 -0.01 0.05 -0.42 -0.04 1.49 1.07 2b6fA9 ILE 84 HG13 0.10 -0.05 -0.47 -0.04 1.21 0.74 2b6fA9 ILE 84 HG23 -0.04 0.06 -0.09 -0.04 0.93 0.82 2b6fA9 ILE 84 HD13 -0.04 -0.02 -0.32 -0.04 0.88 0.47 2b6fA9 LYS 85 H -0.13 0.13 0.18 -0.55 8.42 8.05 2b6fA9 LYS 85 HA 0.08 0.29 0.77 -0.75 4.32 4.71 2b6fA9 LYS 85 HB2 -0.12 -0.05 0.07 -0.04 1.87 1.73 2b6fA9 LYS 85 HB3 -0.02 0.02 -0.07 -0.04 1.79 1.68 2b6fA9 LYS 85 HG2 0.01 0.18 -0.20 -0.04 1.46 1.41 2b6fA9 LYS 85 HG3 -0.18 -0.08 -0.24 -0.04 1.46 0.93 2b6fA9 LYS 85 HD2 -0.20 -0.04 -0.04 -0.04 1.69 1.38 2b6fA9 LYS 85 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 2b6fA9 LYS 85 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.97 2b6fA9 LYS 85 HE3 0.09 0.15 0.02 -0.04 2.99 3.21 2b6fA9 GLY 86 H 0.17 0.32 -0.09 -0.55 8.43 8.29 2b6fA9 GLY 86 HA2 0.04 0.14 0.58 -0.51 4.01 4.26 2b6fA9 GLY 86 HA3 0.17 0.09 0.08 -0.51 4.01 3.84 2b6fA9 ALA 87 H 0.03 0.43 -0.07 -0.55 8.40 8.25 2b6fA9 ALA 87 HA 0.01 0.09 0.44 -0.75 4.34 4.13 2b6fA9 ALA 87 HB3 0.01 0.01 0.16 -0.04 1.41 1.55 2b6fA9 GLN 88 H 0.06 0.33 -0.58 -0.55 8.47 7.74 2b6fA9 GLN 88 HA 0.02 0.25 0.78 -0.75 4.36 4.65 2b6fA9 GLN 88 HB2 0.05 -0.12 0.09 -0.04 2.15 2.13 2b6fA9 GLN 88 HB3 0.02 0.07 0.17 -0.04 2.02 2.24 2b6fA9 GLN 88 HG2 0.02 0.22 -0.30 -0.04 2.40 2.31 2b6fA9 GLN 88 HG3 0.04 -0.20 -0.21 -0.04 2.39 1.98 2b6fA9 GLN 88 HE21 0.02 0.02 -0.04 -0.04 6.97 6.92 2b6fA9 GLN 88 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 2b6fA9 GLY 89 H 0.02 0.37 -0.26 -0.55 8.43 8.02 2b6fA9 GLY 89 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 2b6fA9 GLY 89 HA3 0.01 0.12 0.40 -0.51 4.01 4.03 2b6fA9 GLY 90 H 0.05 0.02 -1.01 -0.55 8.43 6.93 2b6fA9 GLY 90 HA2 -0.14 0.04 0.34 -0.51 4.01 3.74 2b6fA9 GLY 90 HA3 -0.05 -0.04 0.25 -0.51 4.01 3.66 2b6fA9 ASP 91 H -0.20 0.09 0.29 -0.55 8.40 8.03 2b6fA9 ASP 91 HA -0.07 0.08 0.60 -0.75 4.63 4.49 2b6fA9 ASP 91 HB2 -0.10 -0.04 0.17 -0.04 2.71 2.71 2b6fA9 ASP 91 HB3 -0.35 -0.00 -0.06 -0.04 2.70 2.25 2b6fA9 TYR 92 H -0.04 0.66 0.34 -0.55 8.29 8.70 2b6fA9 TYR 92 HA -0.18 0.15 0.85 -0.75 4.56 4.63 2b6fA9 TYR 92 HB2 0.08 -0.00 0.05 -0.04 3.06 3.14 2b6fA9 TYR 92 HB3 0.06 0.00 -0.07 -0.04 2.98 2.93 2b6fA9 TYR 92 HD2 -0.01 0.05 -0.09 -0.04 7.15 7.06 2b6fA9 TYR 92 HE2 -0.00 -0.03 -0.04 -0.04 6.85 6.74 2b6fA9 PHE 93 H 0.00 0.26 0.12 -0.55 8.34 8.18 2b6fA9 PHE 93 HA 0.16 0.22 0.95 -0.75 4.62 5.21 2b6fA9 PHE 93 HB2 -0.07 0.14 0.18 -0.04 3.15 3.35 2b6fA9 PHE 93 HB3 -0.05 0.01 -0.04 -0.04 3.06 2.95 2b6fA9 PHE 93 HD2 -0.08 0.11 -0.04 -0.04 7.28 7.23 2b6fA9 PHE 93 HE2 -0.55 -0.01 -0.08 -0.04 7.38 6.70 2b6fA9 PHE 93 HZ -0.33 -0.01 -0.08 -0.04 7.32 6.86 2b6fA9 TYR 94 H 0.31 0.55 0.27 -0.55 8.29 8.86 2b6fA9 TYR 94 HA -0.13 0.23 0.94 -0.75 4.56 4.85 2b6fA9 TYR 94 HB2 0.06 -0.03 0.08 -0.04 3.06 3.12 2b6fA9 TYR 94 HB3 -0.08 -0.02 -0.08 -0.04 2.98 2.76 2b6fA9 TYR 94 HD2 -0.12 0.03 -0.18 -0.04 7.15 6.84 2b6fA9 TYR 94 HE2 0.00 -0.01 -0.12 -0.04 6.85 6.69 2b6fA9 SER 95 H -0.36 0.53 0.26 -0.55 8.46 8.35 2b6fA9 SER 95 HA -0.08 0.10 0.95 -0.75 4.49 4.70 2b6fA9 SER 95 HB2 -0.15 -0.01 -0.13 -0.04 3.95 3.62 2b6fA9 SER 95 HB3 -0.24 0.01 0.01 -0.04 3.93 3.66 2b6fA9 PHE 96 H 0.02 0.24 0.01 -0.55 8.34 8.06 2b6fA9 PHE 96 HA -0.05 0.19 0.88 -0.75 4.62 4.88 2b6fA9 PHE 96 HB2 -0.23 -0.02 0.14 -0.04 3.15 2.99 2b6fA9 PHE 96 HB3 -0.11 0.00 0.10 -0.04 3.06 3.01 2b6fA9 PHE 96 HD2 -0.24 -0.01 -0.07 -0.04 7.28 6.91 2b6fA9 PHE 96 HE2 -0.10 -0.01 -0.10 -0.04 7.38 7.13 2b6fA9 PHE 96 HZ 0.05 0.00 -0.09 -0.04 7.32 7.24 2b6fA9 GLY 97 H 0.02 0.33 0.01 -0.55 8.43 8.24 2b6fA9 GLY 97 HA2 0.09 -0.00 0.31 -0.51 4.01 3.90 2b6fA9 GLY 97 HA3 0.08 0.19 0.83 -0.51 4.01 4.61 2b6fA9 GLY 98 H 0.08 0.19 0.14 -0.55 8.43 8.29 2b6fA9 GLY 98 HA2 0.10 -0.01 0.32 -0.51 4.01 3.90 2b6fA9 GLY 98 HA3 0.07 0.16 0.28 -0.51 4.01 4.01 2b6fA9 CYS 99 H 0.12 -0.02 -0.64 -0.55 8.50 7.41 2b6fA9 CYS 99 HA 0.11 0.21 0.35 -0.75 4.58 4.50 2b6fA9 CYS 99 HB2 0.17 -0.10 0.03 -0.04 2.97 3.03 2b6fA9 CYS 99 HB3 0.06 0.08 -0.03 -0.04 2.97 3.03 2b6fA9 HIS 100 H 0.33 0.09 -0.08 -0.55 8.41 8.20 2b6fA9 HIS 100 HA 0.06 0.08 0.42 -0.75 4.63 4.44 2b6fA9 HIS 100 HB2 0.05 -0.03 0.11 -0.04 3.26 3.35 2b6fA9 HIS 100 HB3 0.04 0.06 -0.06 -0.04 3.20 3.19 2b6fA9 HIS 100 HD2 0.02 -0.01 0.05 -0.04 6.97 6.99 2b6fA9 HIS 100 HE1 0.04 0.27 0.15 -0.04 7.75 8.16 2b6fA9 ARG 101 H 0.19 0.04 -0.20 -0.55 8.46 7.93 2b6fA9 ARG 101 HA 0.13 0.03 0.31 -0.75 4.34 4.05 2b6fA9 ARG 101 HB2 0.13 -0.05 0.03 -0.04 1.90 1.97 2b6fA9 ARG 101 HB3 0.18 0.13 -0.01 -0.04 1.80 2.06 2b6fA9 ARG 101 HG2 0.10 0.09 0.02 -0.04 1.67 1.85 2b6fA9 ARG 101 HG3 0.11 -0.15 0.02 -0.04 1.67 1.61 2b6fA9 ARG 101 HD2 0.06 0.01 0.01 -0.04 3.22 3.26 2b6fA9 ARG 101 HD3 0.08 -0.14 0.02 -0.04 3.22 3.14 2b6fA9 TYR 102 H 0.22 0.24 -0.78 -0.55 8.29 7.41 2b6fA9 TYR 102 HA 0.07 0.05 0.44 -0.75 4.56 4.37 2b6fA9 TYR 102 HB2 -0.00 -0.00 0.05 -0.04 3.06 3.06 2b6fA9 TYR 102 HB3 0.01 0.13 0.25 -0.04 2.98 3.33 2b6fA9 TYR 102 HD2 -0.03 0.01 -0.03 -0.04 7.15 7.06 2b6fA9 TYR 102 HE2 -0.03 0.00 -0.06 -0.04 6.85 6.72 2b6fA9 ALA 103 H 0.05 0.51 0.03 -0.55 8.40 8.44 2b6fA9 ALA 103 HA -0.40 0.03 0.38 -0.75 4.34 3.61 2b6fA9 ALA 103 HB3 -0.09 -0.00 0.11 -0.04 1.41 1.38 2b6fA9 ALA 104 H -0.02 0.50 -0.16 -0.55 8.40 8.18 2b6fA9 ALA 104 HA -0.07 -0.01 0.37 -0.75 4.34 3.88 2b6fA9 ALA 104 HB3 -0.05 0.03 0.00 -0.04 1.41 1.34 2b6fA9 TYR 105 H 0.08 0.40 -0.30 -0.55 8.29 7.92 2b6fA9 TYR 105 HA -0.06 0.02 0.41 -0.75 4.56 4.17 2b6fA9 TYR 105 HB2 -0.06 0.14 0.18 -0.04 3.06 3.27 2b6fA9 TYR 105 HB3 -0.05 -0.00 -0.10 -0.04 2.98 2.78 2b6fA9 TYR 105 HD2 -0.01 0.12 0.05 -0.04 7.15 7.27 2b6fA9 TYR 105 HE2 -0.01 0.00 0.02 -0.04 6.85 6.82 2b6fA9 GLN 106 H -0.19 0.52 -0.21 -0.55 8.47 8.04 2b6fA9 GLN 106 HA -0.09 0.05 0.38 -0.75 4.36 3.94 2b6fA9 GLN 106 HB2 -0.63 0.04 0.07 -0.04 2.15 1.59 2b6fA9 GLN 106 HB3 -0.30 0.05 0.10 -0.04 2.02 1.83 2b6fA9 GLN 106 HG2 -0.10 -0.01 -0.02 -0.04 2.40 2.22 2b6fA9 GLN 106 HG3 -0.11 -0.00 0.02 -0.04 2.39 2.25 2b6fA9 GLN 106 HE21 -0.06 -0.05 -0.04 -0.04 6.97 6.78 2b6fA9 GLN 106 HE22 -0.10 0.02 -0.11 -0.04 7.69 7.46 2b6fA9 GLN 107 H -0.11 0.48 -0.27 -0.55 8.47 8.02 2b6fA9 GLN 107 HA -0.06 0.03 0.50 -0.75 4.36 4.07 2b6fA9 GLN 107 HB2 -0.07 -0.05 0.07 -0.04 2.15 2.05 2b6fA9 GLN 107 HB3 -0.08 0.13 0.15 -0.04 2.02 2.18 2b6fA9 GLN 107 HG2 -0.05 0.03 -0.20 -0.04 2.40 2.14 2b6fA9 GLN 107 HG3 -0.05 -0.02 0.07 -0.04 2.39 2.35 2b6fA9 GLN 107 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 2b6fA9 GLN 107 HE22 -0.03 -0.05 -0.03 -0.04 7.69 7.54 2b6fA9 LEU 108 H -0.08 0.42 -0.18 -0.55 8.37 7.98 2b6fA9 LEU 108 HA -0.05 0.05 0.46 -0.75 4.35 4.05 2b6fA9 LEU 108 HB2 -0.11 0.07 0.13 -0.04 1.64 1.69 2b6fA9 LEU 108 HB3 -0.07 -0.04 0.15 -0.04 1.64 1.64 2b6fA9 LEU 108 HG -0.12 0.06 0.07 -0.04 1.64 1.61 2b6fA9 LEU 108 HD13 -0.22 -0.01 -0.01 -0.04 0.93 0.64 2b6fA9 LEU 108 HD23 -0.07 0.00 -0.01 -0.04 0.89 0.77 2b6fA9 GLN 109 H -0.04 0.22 -1.22 -0.55 8.47 6.88 2b6fA9 GLN 109 HA -0.02 0.05 0.26 -0.75 4.36 3.90 2b6fA9 GLN 109 HB2 -0.02 0.07 -0.08 -0.04 2.15 2.08 2b6fA9 GLN 109 HB3 -0.01 -0.09 0.14 -0.04 2.02 2.02 2b6fA9 GLN 109 HG2 -0.02 0.05 0.03 -0.04 2.40 2.41 2b6fA9 GLN 109 HG3 -0.03 0.09 -0.22 -0.04 2.39 2.20 2b6fA9 GLN 109 HE21 -0.02 0.02 0.02 -0.04 6.97 6.96 2b6fA9 GLN 109 HE22 -0.01 -0.07 0.01 -0.04 7.69 7.57 2b6fA9 ARG 110 H 0.01 0.15 -0.60 -0.55 8.46 7.47 2b6fA9 ARG 110 HA 0.02 0.02 0.41 -0.75 4.34 4.04 2b6fA9 ARG 110 HB2 0.18 0.07 -0.01 -0.04 1.90 2.09 2b6fA9 ARG 110 HB3 0.13 -0.06 0.08 -0.04 1.80 1.91 2b6fA9 ARG 110 HG2 -0.00 0.09 -0.03 -0.04 1.67 1.69 2b6fA9 ARG 110 HG3 0.05 -0.03 0.04 -0.04 1.67 1.69 2b6fA9 ARG 110 HD2 0.09 -0.04 0.05 -0.04 3.22 3.28 2b6fA9 ARG 110 HD3 0.02 -0.00 0.05 -0.04 3.22 3.25 2b6fA9 GLU 111 H 0.02 0.07 0.18 -0.55 8.60 8.32 2b6fA9 GLU 111 HA -0.00 0.14 0.61 -0.75 4.29 4.29 2b6fA9 GLU 111 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.17 2b6fA9 GLU 111 HB3 -0.01 -0.03 0.00 -0.04 1.99 1.90 2b6fA9 GLU 111 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.32 2b6fA9 GLU 111 HG3 -0.00 0.09 0.01 -0.04 2.34 2.40 2b6fA9 THR 112 H 0.00 0.08 0.04 -0.55 8.28 7.85 2b6fA9 THR 112 HA -0.06 0.03 0.70 -0.75 4.39 4.30 2b6fA9 THR 112 HB -0.10 -0.01 -0.39 -0.04 4.32 3.78 2b6fA9 THR 112 HG23 -0.06 0.05 -0.35 -0.04 1.22 0.82 2b6fA9 ILE 113 H -0.15 0.42 -0.05 -0.55 8.25 7.92 2b6fA9 ILE 113 HA -0.54 0.19 0.78 -0.75 4.18 3.86 2b6fA9 ILE 113 HB -0.30 -0.01 -0.24 -0.04 1.89 1.30 2b6fA9 ILE 113 HG12 -0.48 0.16 -0.19 -0.04 1.49 0.94 2b6fA9 ILE 113 HG13 -1.83 0.01 0.04 -0.04 1.21 -0.61 2b6fA9 ILE 113 HG23 -0.16 0.05 -0.15 -0.04 0.93 0.63 2b6fA9 ILE 113 HD13 -0.14 -0.02 -0.11 -0.04 0.88 0.57 2b6fA9 PRO 114 HA -0.11 0.09 0.42 -0.51 4.44 4.32 2b6fA9 PRO 114 HB2 -0.05 -0.02 -0.00 -0.04 2.28 2.17 2b6fA9 PRO 114 HB3 -0.05 0.00 0.01 -0.04 2.02 1.94 2b6fA9 PRO 114 HG2 0.03 0.15 0.03 -0.04 2.03 2.19 2b6fA9 PRO 114 HG3 -0.03 0.02 0.01 -0.04 2.03 1.99 2b6fA9 PRO 114 HD2 -0.56 0.11 0.16 -0.04 3.68 3.34 2b6fA9 PRO 114 HD3 -0.39 0.14 0.16 -0.04 3.65 3.53 2b6fA9 ALA 115 H -0.08 0.46 0.37 -0.55 8.40 8.61 2b6fA9 ALA 115 HA -0.04 -0.10 0.76 -0.75 4.34 4.20 2b6fA9 ALA 115 HB3 -0.09 0.03 -0.15 -0.04 1.41 1.15 2b6fA9 LYS 116 H 0.01 0.74 0.25 -0.55 8.42 8.86 2b6fA9 LYS 116 HA 0.04 0.07 0.58 -0.75 4.32 4.26 2b6fA9 LYS 116 HB2 0.03 -0.01 -0.00 -0.04 1.87 1.85 2b6fA9 LYS 116 HB3 0.05 -0.08 0.05 -0.04 1.79 1.77 2b6fA9 LYS 116 HG2 0.05 -0.08 -0.21 -0.04 1.46 1.18 2b6fA9 LYS 116 HG3 0.05 -0.04 -0.12 -0.04 1.46 1.31 2b6fA9 LYS 116 HD2 0.08 -0.01 -0.36 -0.04 1.69 1.35 2b6fA9 LYS 116 HD3 0.07 0.11 -0.08 -0.04 1.68 1.74 2b6fA9 LYS 116 HE2 0.09 -0.07 -0.35 -0.04 2.99 2.61 2b6fA9 LYS 116 HE3 0.06 -0.07 -0.28 -0.04 2.99 2.66 2b6fA9 LEU 117 H 0.03 0.36 0.31 -0.55 8.37 8.52 2b6fA9 LEU 117 HA 0.09 0.12 0.50 -0.75 4.35 4.30 2b6fA9 LEU 117 HB2 -0.07 -0.02 0.16 -0.04 1.64 1.68 2b6fA9 LEU 117 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.52 2b6fA9 LEU 117 HG -0.17 0.10 0.11 -0.04 1.64 1.65 2b6fA9 LEU 117 HD13 -0.76 -0.01 -0.04 -0.04 0.93 0.08 2b6fA9 LEU 117 HD23 -0.20 -0.00 -0.18 -0.04 0.89 0.47 2b6fA9 VAL 118 H 0.26 0.31 0.17 -0.55 8.24 8.44 2b6fA9 VAL 118 HA 0.17 0.10 0.86 -0.75 4.13 4.51 2b6fA9 VAL 118 HB 0.15 0.08 0.13 -0.04 2.12 2.44 2b6fA9 VAL 118 HG13 0.10 -0.02 -0.10 -0.04 0.97 0.90 2b6fA9 VAL 118 HG23 0.10 -0.00 -0.30 -0.04 0.95 0.71 2b6fA9 GLN 119 H 0.22 0.12 0.07 -0.55 8.47 8.34 2b6fA9 GLN 119 HA -0.06 0.23 0.58 -0.75 4.36 4.36 2b6fA9 GLN 119 HB2 -0.11 -0.02 0.14 -0.04 2.15 2.12 2b6fA9 GLN 119 HB3 -0.05 -0.04 0.13 -0.04 2.02 2.01 2b6fA9 GLN 119 HG2 -0.57 0.11 0.16 -0.04 2.40 2.06 2b6fA9 GLN 119 HG3 -0.42 -0.05 0.03 -0.04 2.39 1.91 2b6fA9 GLN 119 HE21 -0.09 -0.05 -0.12 -0.04 6.97 6.67 2b6fA9 GLN 119 HE22 -0.12 -0.03 -0.04 -0.04 7.69 7.46 2b6fA9 SER 120 H -0.09 0.59 0.42 -0.55 8.46 8.83 2b6fA9 SER 120 HA -0.01 0.13 0.79 -0.75 4.49 4.65 2b6fA9 SER 120 HB2 0.06 -0.01 -0.04 -0.04 3.95 3.92 2b6fA9 SER 120 HB3 0.04 -0.11 0.12 -0.04 3.93 3.93 2b6fA9 THR 121 H -0.01 0.12 0.20 -0.55 8.28 8.04 2b6fA9 THR 121 HA -0.06 0.27 0.93 -0.75 4.39 4.78 2b6fA9 THR 121 HB -0.04 -0.08 0.13 -0.04 4.32 4.30 2b6fA9 THR 121 HG23 -0.05 0.04 -0.10 -0.04 1.22 1.07 2b6fA9 LEU 122 H -0.04 0.25 0.17 -0.55 8.37 8.20 2b6fA9 LEU 122 HA -0.06 0.11 0.35 -0.75 4.35 4.00 2b6fA9 LEU 122 HB2 -0.05 0.08 0.14 -0.04 1.64 1.78 2b6fA9 LEU 122 HB3 -0.04 -0.01 0.08 -0.04 1.64 1.62 2b6fA9 LEU 122 HG -0.05 -0.03 -0.09 -0.04 1.64 1.43 2b6fA9 LEU 122 HD13 -0.08 0.03 0.00 -0.04 0.93 0.84 2b6fA9 LEU 122 HD23 -0.04 0.03 -0.01 -0.04 0.89 0.82 2b6fA9 SER 123 H -0.03 0.06 -0.28 -0.55 8.46 7.66 2b6fA9 SER 123 HA -0.04 0.10 0.34 -0.75 4.49 4.14 2b6fA9 SER 123 HB2 -0.03 -0.03 0.03 -0.04 3.95 3.88 2b6fA9 SER 123 HB3 -0.03 0.07 0.02 -0.04 3.93 3.95 2b6fA9 ASP 124 H -0.01 0.13 -0.25 -0.55 8.40 7.72 2b6fA9 ASP 124 HA -0.02 0.05 0.37 -0.75 4.63 4.27 2b6fA9 ASP 124 HB2 0.03 -0.05 0.14 -0.04 2.71 2.79 2b6fA9 ASP 124 HB3 0.04 0.14 0.14 -0.04 2.70 2.99 2b6fA9 LEU 125 H -0.01 0.28 -0.30 -0.55 8.37 7.80 2b6fA9 LEU 125 HA 0.12 0.02 0.37 -0.75 4.35 4.11 2b6fA9 LEU 125 HB2 -0.11 -0.03 0.08 -0.04 1.64 1.53 2b6fA9 LEU 125 HB3 -0.10 0.08 -0.02 -0.04 1.64 1.56 2b6fA9 LEU 125 HG -0.18 -0.04 0.02 -0.04 1.64 1.39 2b6fA9 LEU 125 HD13 -0.49 -0.00 -0.07 -0.04 0.93 0.32 2b6fA9 LEU 125 HD23 -0.59 0.01 -0.07 -0.04 0.89 0.20 2b6fA9 ARG 126 H -0.03 0.44 -0.32 -0.55 8.46 8.00 2b6fA9 ARG 126 HA -0.03 0.02 0.12 -0.75 4.34 3.69 2b6fA9 ARG 126 HB2 -0.04 -0.03 0.07 -0.04 1.90 1.86 2b6fA9 ARG 126 HB3 -0.05 0.13 0.11 -0.04 1.80 1.95 2b6fA9 ARG 126 HG2 -0.04 -0.02 0.00 -0.04 1.67 1.56 2b6fA9 ARG 126 HG3 -0.03 0.00 0.02 -0.04 1.67 1.62 2b6fA9 ARG 126 HD2 -0.04 -0.05 -0.01 -0.04 3.22 3.08 2b6fA9 ARG 126 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.08 2b6fA9 VAL 127 H -0.09 0.39 -0.30 -0.55 8.24 7.69 2b6fA9 VAL 127 HA -0.17 0.00 0.38 -0.75 4.13 3.59 2b6fA9 VAL 127 HB -0.44 0.18 0.14 -0.04 2.12 1.95 2b6fA9 VAL 127 HG13 -0.39 -0.02 -0.03 -0.04 0.97 0.49 2b6fA9 VAL 127 HG23 -0.13 0.01 0.04 -0.04 0.95 0.82 2b6fA9 TYR 128 H -0.09 0.25 -0.40 -0.55 8.29 7.51 2b6fA9 TYR 128 HA -0.23 0.10 0.67 -0.75 4.56 4.34 2b6fA9 TYR 128 HB2 -0.34 0.04 0.12 -0.04 3.06 2.84 2b6fA9 TYR 128 HB3 -0.74 -0.02 -0.02 -0.04 2.98 2.15 2b6fA9 TYR 128 HD2 -0.37 0.05 -0.01 -0.04 7.15 6.78 2b6fA9 TYR 128 HE2 -0.12 -0.04 -0.05 -0.04 6.85 6.60 2b6fA9 LEU 129 H 0.03 0.83 0.09 -0.55 8.37 8.78 2b6fA9 LEU 129 HA 0.04 0.17 0.78 -0.75 4.35 4.58 2b6fA9 LEU 129 HB2 0.03 0.05 0.05 -0.04 1.64 1.74 2b6fA9 LEU 129 HB3 0.06 -0.11 0.01 -0.04 1.64 1.55 2b6fA9 LEU 129 HG 0.18 -0.05 -0.19 -0.04 1.64 1.54 2b6fA9 LEU 129 HD13 0.21 0.01 -0.06 -0.04 0.93 1.06 2b6fA9 LEU 129 HD23 0.15 0.05 -0.14 -0.04 0.89 0.91 2b6fA9 GLY 130 H -0.03 0.34 -0.37 -0.55 8.43 7.82 2b6fA9 GLY 130 HA2 -0.03 -0.06 0.43 -0.51 4.01 3.84 2b6fA9 GLY 130 HA3 -0.04 0.08 0.41 -0.51 4.01 3.95 2b6fA9 ALA 131 H 0.00 0.70 -0.71 -0.55 8.40 7.84 2b6fA9 ALA 131 HA -0.00 0.12 0.64 -0.75 4.34 4.34 2b6fA9 ALA 131 HB3 0.00 0.01 -0.09 -0.04 1.41 1.28 2b6fA9 SER 132 H 0.02 0.11 0.04 -0.55 8.46 8.08 2b6fA9 SER 132 HA 0.01 0.18 0.71 -0.75 4.49 4.64 2b6fA9 SER 132 HB2 0.04 0.00 0.14 -0.04 3.95 4.09 2b6fA9 SER 132 HB3 0.03 0.01 0.21 -0.04 3.93 4.14 2b6fA9 THR 133 H 0.00 0.11 -0.53 -0.55 8.28 7.31 2b6fA9 THR 133 HA 0.01 0.06 0.50 -0.75 4.39 4.21 2b6fA9 THR 133 HB -0.02 -0.02 0.02 -0.04 4.32 4.25 2b6fA9 THR 133 HG23 -0.04 -0.01 -0.12 -0.04 1.22 1.00 2b6fA9 PRO 134 HA -0.01 0.09 0.39 -0.51 4.44 4.40 2b6fA9 PRO 134 HB2 -0.03 0.02 0.02 -0.04 2.28 2.25 2b6fA9 PRO 134 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2b6fA9 PRO 134 HG2 0.01 -0.02 -0.10 -0.04 2.03 1.88 2b6fA9 PRO 134 HG3 0.05 0.04 0.03 -0.04 2.03 2.12 2b6fA9 PRO 134 HD2 0.02 -0.00 0.17 -0.04 3.68 3.83 2b6fA9 PRO 134 HD3 0.05 0.39 0.33 -0.04 3.65 4.37 2b6fA9 ASP 135 H -0.03 0.13 0.11 -0.55 8.40 8.06 2b6fA9 ASP 135 HA -0.05 0.14 0.79 -0.75 4.63 4.75 2b6fA9 ASP 135 HB2 -0.02 0.03 0.03 -0.04 2.71 2.70 2b6fA9 ASP 135 HB3 -0.03 -0.03 0.07 -0.04 2.70 2.67 2b6fA9 LEU 136 H -0.08 0.16 0.12 -0.55 8.37 8.03 2b6fA9 LEU 136 HA -0.29 0.13 0.65 -0.75 4.35 4.09 2b6fA9 LEU 136 HB2 -0.08 -0.03 0.11 -0.04 1.64 1.60 2b6fA9 LEU 136 HB3 -0.18 0.04 -0.06 -0.04 1.64 1.40 2b6fA9 LEU 136 HG -0.15 0.03 -0.15 -0.04 1.64 1.33 2b6fA9 LEU 136 HD13 -0.06 0.02 -0.18 -0.04 0.93 0.66 2b6fA9 LEU 136 HD23 -0.64 0.02 -0.20 -0.04 0.89 0.03 2b6fA9 GLN 137 H -0.01 0.21 0.07 -0.55 8.47 8.20 2b6fA9 GLN 137 HA 0.04 0.11 0.69 -0.75 4.36 4.45 2b6fA9 GLN 137 HB2 0.07 0.06 0.05 -0.04 2.15 2.29 2b6fA9 GLN 137 HB3 0.04 0.05 0.01 -0.04 2.02 2.08 2b6fA9 GLN 137 HG2 -0.01 0.08 -0.30 -0.04 2.40 2.13 2b6fA9 GLN 137 HG3 0.01 0.04 -0.11 -0.04 2.39 2.29 2b6fA9 GLN 137 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 2b6fA9 GLN 137 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60