============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 22 0.900 7.946 -12.643 3.090 -99.200 -91.000 TYR 23 0.840 3.918 -9.009 2.523 -99.200 -91.000 HIS 34 0.900 -2.504 4.030 15.711 -99.200 -91.000 TRP 49 1.040 -0.641 -10.105 0.431 -99.200 -91.000 TRP6 49 1.020 -1.033 -9.315 2.619 -99.200 -91.000 TYR 50 0.840 -1.927 -5.433 -6.087 -99.200 -91.000 TYR 66 0.840 -3.095 7.029 -1.800 -99.200 -91.000 PHE 67 1.000 -4.424 -1.105 -3.284 -99.200 -91.000 PHE 70 1.000 -1.982 -1.045 -8.982 -99.200 -91.000 PHE 88 1.000 8.214 -7.029 -0.089 -99.200 -91.000 PHE 93 1.000 5.468 6.040 -1.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2diqA10 GLY 1 HA2 0.02 -0.05 0.13 -0.51 4.01 3.60 2diqA10 GLY 1 HA3 0.01 -0.10 0.22 -0.51 4.01 3.63 2diqA10 SER 2 H 0.01 0.06 0.06 -0.55 8.46 8.06 2diqA10 SER 2 HA 0.01 -0.01 0.40 -0.75 4.49 4.13 2diqA10 SER 2 HB2 0.01 0.03 0.08 -0.04 3.95 4.04 2diqA10 SER 2 HB3 0.01 0.06 0.05 -0.04 3.93 4.02 2diqA10 SER 3 H 0.01 0.04 0.15 -0.55 8.46 8.11 2diqA10 SER 3 HA 0.01 0.17 0.46 -0.75 4.49 4.37 2diqA10 SER 3 HB2 0.01 -0.12 0.16 -0.04 3.95 3.95 2diqA10 SER 3 HB3 0.00 0.00 0.01 -0.04 3.93 3.90 2diqA10 GLY 4 H 0.00 -0.04 -0.12 -0.55 8.43 7.72 2diqA10 GLY 4 HA2 0.01 0.29 0.87 -0.51 4.01 4.67 2diqA10 GLY 4 HA3 0.00 -0.07 0.33 -0.51 4.01 3.76 2diqA10 SER 5 H 0.00 0.17 0.07 -0.55 8.46 8.15 2diqA10 SER 5 HA 0.01 0.20 0.79 -0.75 4.49 4.72 2diqA10 SER 5 HB2 0.01 -0.03 0.07 -0.04 3.95 3.95 2diqA10 SER 5 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.84 2diqA10 SER 6 H 0.00 0.25 0.01 -0.55 8.46 8.18 2diqA10 SER 6 HA -0.01 0.09 0.80 -0.75 4.49 4.61 2diqA10 SER 6 HB2 -0.04 0.05 0.11 -0.04 3.95 4.04 2diqA10 SER 6 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.86 2diqA10 GLY 7 H -0.01 0.22 -0.12 -0.55 8.43 7.98 2diqA10 GLY 7 HA2 0.01 0.16 0.49 -0.51 4.01 4.16 2diqA10 GLY 7 HA3 0.01 -0.04 0.34 -0.51 4.01 3.82 2diqA10 ARG 8 H 0.02 0.14 0.07 -0.55 8.46 8.13 2diqA10 ARG 8 HA -0.07 0.17 0.84 -0.75 4.34 4.53 2diqA10 ARG 8 HB2 0.09 0.00 0.07 -0.04 1.90 2.01 2diqA10 ARG 8 HB3 0.05 0.00 0.19 -0.04 1.80 2.00 2diqA10 ARG 8 HG2 0.11 0.01 0.02 -0.04 1.67 1.77 2diqA10 ARG 8 HG3 0.06 0.02 -0.03 -0.04 1.67 1.68 2diqA10 ARG 8 HD2 0.27 -0.02 -0.04 -0.04 3.22 3.39 2diqA10 ARG 8 HD3 0.08 0.05 0.01 -0.04 3.22 3.32 2diqA10 SER 9 H -0.09 0.28 0.06 -0.55 8.46 8.17 2diqA10 SER 9 HA -0.02 0.11 0.39 -0.75 4.49 4.22 2diqA10 SER 9 HB2 -0.06 0.19 0.10 -0.04 3.95 4.14 2diqA10 SER 9 HB3 -0.03 -0.19 0.00 -0.04 3.93 3.67 2diqA10 LEU 10 H -0.00 0.18 0.18 -0.55 8.37 8.19 2diqA10 LEU 10 HA 0.01 0.16 0.46 -0.75 4.35 4.23 2diqA10 LEU 10 HB2 0.01 -0.04 0.23 -0.04 1.64 1.79 2diqA10 LEU 10 HB3 0.01 0.07 0.02 -0.04 1.64 1.69 2diqA10 LEU 10 HG 0.01 0.02 0.09 -0.04 1.64 1.71 2diqA10 LEU 10 HD13 0.01 0.02 0.04 -0.04 0.93 0.95 2diqA10 LEU 10 HD23 0.01 0.02 0.03 -0.04 0.89 0.91 2diqA10 GLN 11 H 0.01 0.14 0.04 -0.55 8.47 8.11 2diqA10 GLN 11 HA 0.02 0.10 0.34 -0.75 4.36 4.07 2diqA10 GLN 11 HB2 0.01 -0.03 0.06 -0.04 2.15 2.15 2diqA10 GLN 11 HB3 0.02 0.09 -0.00 -0.04 2.02 2.08 2diqA10 GLN 11 HG2 0.01 -0.06 0.05 -0.04 2.40 2.36 2diqA10 GLN 11 HG3 0.01 0.05 0.04 -0.04 2.39 2.45 2diqA10 GLN 11 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 2diqA10 GLN 11 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 2diqA10 LEU 12 H 0.01 -0.06 -0.80 -0.55 8.37 6.98 2diqA10 LEU 12 HA 0.04 0.14 0.49 -0.75 4.35 4.26 2diqA10 LEU 12 HB2 -0.03 0.05 0.04 -0.04 1.64 1.65 2diqA10 LEU 12 HB3 -0.03 0.01 0.09 -0.04 1.64 1.67 2diqA10 LEU 12 HG 0.05 0.01 -0.25 -0.04 1.64 1.41 2diqA10 LEU 12 HD13 0.06 -0.01 0.00 -0.04 0.93 0.93 2diqA10 LEU 12 HD23 -0.37 0.00 0.02 -0.04 0.89 0.50 2diqA10 ASP 13 H 0.03 0.74 0.02 -0.55 8.40 8.65 2diqA10 ASP 13 HA 0.11 -0.01 0.34 -0.75 4.63 4.32 2diqA10 ASP 13 HB2 0.05 0.13 0.08 -0.04 2.71 2.93 2diqA10 ASP 13 HB3 0.04 0.03 0.10 -0.04 2.70 2.84 2diqA10 LYS 14 H 0.04 0.50 -0.33 -0.55 8.42 8.08 2diqA10 LYS 14 HA 0.03 0.02 0.41 -0.75 4.32 4.02 2diqA10 LYS 14 HB2 0.02 -0.02 0.06 -0.04 1.87 1.89 2diqA10 LYS 14 HB3 0.03 0.11 0.05 -0.04 1.79 1.93 2diqA10 LYS 14 HG2 0.03 -0.07 -0.12 -0.04 1.46 1.25 2diqA10 LYS 14 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.38 2diqA10 LYS 14 HD2 0.04 0.17 -0.15 -0.04 1.69 1.71 2diqA10 LYS 14 HD3 0.05 -0.06 -0.20 -0.04 1.68 1.42 2diqA10 LYS 14 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.91 2diqA10 LYS 14 HE3 0.03 0.04 0.03 -0.04 2.99 3.05 2diqA10 LEU 15 H 0.05 0.36 -0.29 -0.55 8.37 7.95 2diqA10 LEU 15 HA 0.08 -0.01 0.49 -0.75 4.35 4.15 2diqA10 LEU 15 HB2 0.08 0.03 0.17 -0.04 1.64 1.88 2diqA10 LEU 15 HB3 0.06 0.14 0.30 -0.04 1.64 2.10 2diqA10 LEU 15 HG 0.01 -0.06 -0.27 -0.04 1.64 1.29 2diqA10 LEU 15 HD13 0.20 -0.01 0.10 -0.04 0.93 1.18 2diqA10 LEU 15 HD23 0.09 0.00 0.03 -0.04 0.89 0.98 2diqA10 VAL 16 H 0.05 0.56 -0.19 -0.55 8.24 8.11 2diqA10 VAL 16 HA -0.08 0.04 0.46 -0.75 4.13 3.79 2diqA10 VAL 16 HB 0.08 0.17 0.13 -0.04 2.12 2.46 2diqA10 VAL 16 HG13 -0.23 -0.02 -0.05 -0.04 0.97 0.63 2diqA10 VAL 16 HG23 0.28 -0.01 -0.10 -0.04 0.95 1.08 2diqA10 ASN 17 H 0.01 0.43 -0.18 -0.55 8.53 8.25 2diqA10 ASN 17 HA -0.01 0.01 0.43 -0.75 4.76 4.44 2diqA10 ASN 17 HB2 0.02 0.07 0.14 -0.04 2.88 3.06 2diqA10 ASN 17 HB3 0.01 0.06 0.10 -0.04 2.79 2.92 2diqA10 ASN 17 HD21 0.02 0.00 0.00 -0.04 7.03 7.01 2diqA10 ASN 17 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.70 2diqA10 GLU 18 H 0.01 0.45 -0.09 -0.55 8.60 8.42 2diqA10 GLU 18 HA 0.01 0.02 0.31 -0.75 4.29 3.87 2diqA10 GLU 18 HB2 0.15 0.08 0.16 -0.04 2.09 2.43 2diqA10 GLU 18 HB3 0.27 -0.05 -0.02 -0.04 1.99 2.15 2diqA10 GLU 18 HG2 0.05 0.27 0.12 -0.04 2.34 2.74 2diqA10 GLU 18 HG3 0.08 -0.04 0.00 -0.04 2.34 2.34 2diqA10 MET 19 H -0.25 0.49 -0.20 -0.55 8.47 7.96 2diqA10 MET 19 HA -1.04 -0.03 0.34 -0.75 4.52 3.03 2diqA10 MET 19 HB2 -0.26 0.14 0.16 -0.04 2.15 2.15 2diqA10 MET 19 HB3 -0.21 -0.10 -0.04 -0.04 2.03 1.64 2diqA10 MET 19 HG2 -1.83 -0.12 0.01 -0.04 2.63 0.65 2diqA10 MET 19 HG3 -1.02 0.13 0.11 -0.04 2.56 1.74 2diqA10 MET 19 HE3 0.00 -0.07 -0.22 -0.04 2.10 1.77 2diqA10 THR 20 H -0.11 0.51 0.00 -0.55 8.28 8.12 2diqA10 THR 20 HA 0.14 -0.14 0.38 -0.75 4.39 4.01 2diqA10 THR 20 HB 0.02 0.04 0.24 -0.04 4.32 4.58 2diqA10 THR 20 HG23 0.21 0.01 0.03 -0.04 1.22 1.43 2diqA10 GLN 21 H -0.03 0.48 -0.01 -0.55 8.47 8.37 2diqA10 GLN 21 HA 0.01 -0.04 0.29 -0.75 4.36 3.86 2diqA10 GLN 21 HB2 -0.03 0.20 0.08 -0.04 2.15 2.37 2diqA10 GLN 21 HB3 -0.01 -0.03 -0.06 -0.04 2.02 1.88 2diqA10 GLN 21 HG2 0.01 -0.03 0.05 -0.04 2.40 2.39 2diqA10 GLN 21 HG3 0.00 0.00 0.03 -0.04 2.39 2.38 2diqA10 GLN 21 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 2diqA10 GLN 21 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.59 2diqA10 HIS 22 H -0.11 0.43 -0.47 -0.55 8.41 7.72 2diqA10 HIS 22 HA -0.14 0.02 0.47 -0.75 4.63 4.22 2diqA10 HIS 22 HB2 -0.18 0.02 0.12 -0.04 3.26 3.18 2diqA10 HIS 22 HB3 -0.69 -0.03 0.22 -0.04 3.20 2.65 2diqA10 HIS 22 HD2 -0.09 0.07 0.04 -0.04 6.97 6.94 2diqA10 HIS 22 HE1 -0.04 -0.06 -0.02 -0.04 7.75 7.59 2diqA10 TYR 23 H -0.80 0.61 0.15 -0.55 8.29 7.71 2diqA10 TYR 23 HA -0.60 0.00 0.29 -0.75 4.56 3.50 2diqA10 TYR 23 HB2 -2.11 -0.11 0.00 -0.04 3.06 0.80 2diqA10 TYR 23 HB3 -2.25 0.01 -0.14 -0.04 2.98 0.56 2diqA10 TYR 23 HD2 -0.78 -0.01 -0.19 -0.04 7.15 6.12 2diqA10 TYR 23 HE2 -0.32 -0.02 -0.11 -0.04 6.85 6.36 2diqA10 GLU 24 H -0.16 0.29 0.06 -0.55 8.60 8.25 2diqA10 GLU 24 HA 0.46 -0.08 0.26 -0.75 4.29 4.17 2diqA10 GLU 24 HB2 0.19 -0.06 -0.02 -0.04 2.09 2.16 2diqA10 GLU 24 HB3 0.22 -0.17 -0.09 -0.04 1.99 1.90 2diqA10 GLU 24 HG2 0.03 0.22 -0.28 -0.04 2.34 2.27 2diqA10 GLU 24 HG3 0.06 0.06 -0.46 -0.04 2.34 1.96 2diqA10 ASN 25 H -0.01 0.29 -1.04 -0.55 8.53 7.22 2diqA10 ASN 25 HA 0.04 0.08 0.92 -0.75 4.76 5.05 2diqA10 ASN 25 HB2 0.01 0.21 0.23 -0.04 2.88 3.29 2diqA10 ASN 25 HB3 0.02 -0.12 0.19 -0.04 2.79 2.84 2diqA10 ASN 25 HD21 0.04 0.05 0.01 -0.04 7.03 7.09 2diqA10 ASN 25 HD22 0.04 -0.09 -0.08 -0.04 7.74 7.57 2diqA10 SER 26 H 0.02 0.38 -0.07 -0.55 8.46 8.24 2diqA10 SER 26 HA -0.03 0.04 0.74 -0.75 4.49 4.48 2diqA10 SER 26 HB2 -0.13 -0.21 0.17 -0.04 3.95 3.74 2diqA10 SER 26 HB3 -0.21 0.26 -0.11 -0.04 3.93 3.82 2diqA10 VAL 27 H -0.03 0.08 0.15 -0.55 8.24 7.89 2diqA10 VAL 27 HA 0.02 0.22 0.87 -0.75 4.13 4.49 2diqA10 VAL 27 HB 0.01 0.06 0.04 -0.04 2.12 2.19 2diqA10 VAL 27 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 2diqA10 VAL 27 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.83 2diqA10 PRO 28 HA 0.04 0.20 0.53 -0.51 4.44 4.70 2diqA10 PRO 28 HB2 0.03 -0.09 0.08 -0.04 2.28 2.26 2diqA10 PRO 28 HB3 0.06 0.22 0.17 -0.04 2.02 2.42 2diqA10 PRO 28 HG2 0.02 -0.04 0.16 -0.04 2.03 2.13 2diqA10 PRO 28 HG3 0.03 -0.00 0.10 -0.04 2.03 2.12 2diqA10 PRO 28 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 2diqA10 PRO 28 HD3 0.04 0.20 0.21 -0.04 3.65 4.06 2diqA10 GLU 29 H -0.00 0.28 0.31 -0.55 8.60 8.64 2diqA10 GLU 29 HA 0.00 0.07 0.68 -0.75 4.29 4.29 2diqA10 GLU 29 HB2 -0.02 -0.01 0.22 -0.04 2.09 2.24 2diqA10 GLU 29 HB3 -0.00 -0.04 -0.06 -0.04 1.99 1.85 2diqA10 GLU 29 HG2 -0.03 0.14 0.05 -0.04 2.34 2.46 2diqA10 GLU 29 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.26 2diqA10 ASP 30 H 0.00 0.16 0.12 -0.55 8.40 8.14 2diqA10 ASP 30 HA 0.00 0.12 0.61 -0.75 4.63 4.61 2diqA10 ASP 30 HB2 0.00 -0.02 0.21 -0.04 2.71 2.86 2diqA10 ASP 30 HB3 0.00 -0.00 0.03 -0.04 2.70 2.69 2diqA10 LEU 31 H -0.01 0.36 0.14 -0.55 8.37 8.32 2diqA10 LEU 31 HA 0.00 0.17 0.90 -0.75 4.35 4.67 2diqA10 LEU 31 HB2 0.00 0.01 -0.02 -0.04 1.64 1.59 2diqA10 LEU 31 HB3 0.00 -0.01 -0.19 -0.04 1.64 1.39 2diqA10 LEU 31 HG -0.02 -0.04 -0.38 -0.04 1.64 1.16 2diqA10 LEU 31 HD13 0.00 -0.02 -0.15 -0.04 0.93 0.73 2diqA10 LEU 31 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 2diqA10 THR 32 H -0.00 0.16 0.09 -0.55 8.28 7.98 2diqA10 THR 32 HA -0.08 0.10 0.64 -0.75 4.39 4.30 2diqA10 THR 32 HB 0.04 -0.01 0.17 -0.04 4.32 4.47 2diqA10 THR 32 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 2diqA10 VAL 33 H -0.19 0.24 0.21 -0.55 8.24 7.95 2diqA10 VAL 33 HA -0.06 0.18 0.90 -0.75 4.13 4.40 2diqA10 VAL 33 HB -0.04 0.03 -0.18 -0.04 2.12 1.90 2diqA10 VAL 33 HG13 -0.07 -0.00 -0.04 -0.04 0.97 0.81 2diqA10 VAL 33 HG23 -0.00 0.00 -0.13 -0.04 0.95 0.78 2diqA10 HIS 34 H 0.04 0.21 0.13 -0.55 8.41 8.24 2diqA10 HIS 34 HA 0.01 0.16 0.78 -0.75 4.63 4.84 2diqA10 HIS 34 HB2 0.01 0.01 -0.07 -0.04 3.26 3.18 2diqA10 HIS 34 HB3 0.01 0.05 -0.01 -0.04 3.20 3.20 2diqA10 HIS 34 HD2 0.01 0.03 -0.26 -0.04 6.97 6.71 2diqA10 HIS 34 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.65 2diqA10 VAL 35 H 0.11 0.13 0.00 -0.55 8.24 7.93 2diqA10 VAL 35 HA 0.05 -0.04 -0.14 -0.75 4.13 3.24 2diqA10 VAL 35 HB 0.04 -0.04 -0.69 -0.04 2.12 1.39 2diqA10 VAL 35 HG13 0.05 -0.02 0.03 -0.04 0.97 0.99 2diqA10 VAL 35 HG23 0.02 0.12 -0.03 -0.04 0.95 1.02 2diqA10 GLY 36 H 0.04 0.29 0.32 -0.55 8.43 8.54 2diqA10 GLY 36 HA2 0.03 -0.01 0.39 -0.51 4.01 3.91 2diqA10 GLY 36 HA3 0.04 0.16 0.89 -0.51 4.01 4.59 2diqA10 ASP 37 H 0.06 0.52 0.21 -0.55 8.40 8.64 2diqA10 ASP 37 HA 0.06 0.12 0.64 -0.75 4.63 4.69 2diqA10 ASP 37 HB2 0.05 -0.06 0.17 -0.04 2.71 2.83 2diqA10 ASP 37 HB3 0.04 0.05 0.03 -0.04 2.70 2.79 2diqA10 ILE 38 H 0.06 0.17 0.23 -0.55 8.25 8.16 2diqA10 ILE 38 HA 0.04 0.22 1.08 -0.75 4.18 4.76 2diqA10 ILE 38 HB 0.11 -0.01 0.14 -0.04 1.89 2.09 2diqA10 ILE 38 HG12 0.09 0.00 -0.01 -0.04 1.49 1.53 2diqA10 ILE 38 HG13 0.18 0.01 0.00 -0.04 1.21 1.36 2diqA10 ILE 38 HG23 0.09 0.01 0.00 -0.04 0.93 0.99 2diqA10 ILE 38 HD13 -0.04 0.03 -0.13 -0.04 0.88 0.70 2diqA10 VAL 39 H 0.03 0.53 0.36 -0.55 8.24 8.61 2diqA10 VAL 39 HA 0.04 -0.06 0.75 -0.75 4.13 4.10 2diqA10 VAL 39 HB 0.01 0.08 0.07 -0.04 2.12 2.24 2diqA10 VAL 39 HG13 0.02 -0.02 -0.31 -0.04 0.97 0.61 2diqA10 VAL 39 HG23 0.02 0.01 -0.21 -0.04 0.95 0.73 2diqA10 ALA 40 H -0.04 0.72 0.36 -0.55 8.40 8.90 2diqA10 ALA 40 HA 0.04 0.14 0.85 -0.75 4.34 4.61 2diqA10 ALA 40 HB3 -0.19 -0.02 -0.05 -0.04 1.41 1.11 2diqA10 ALA 41 H 0.13 0.22 0.15 -0.55 8.40 8.36 2diqA10 ALA 41 HA -0.36 0.34 0.73 -0.75 4.34 4.30 2diqA10 ALA 41 HB3 -0.06 -0.01 -0.16 -0.04 1.41 1.14 2diqA10 PRO 42 HA -0.84 0.02 -0.04 -0.51 4.44 3.07 2diqA10 PRO 42 HB2 -0.50 -0.01 -0.13 -0.04 2.28 1.61 2diqA10 PRO 42 HB3 -1.35 0.03 -0.07 -0.04 2.02 0.59 2diqA10 PRO 42 HG2 -0.51 -0.03 -0.01 -0.04 2.03 1.44 2diqA10 PRO 42 HG3 -0.79 0.09 0.03 -0.04 2.03 1.31 2diqA10 PRO 42 HD2 -0.73 0.13 0.25 -0.04 3.68 3.29 2diqA10 PRO 42 HD3 -3.17 0.20 0.16 -0.04 3.65 0.80 2diqA10 LEU 43 H -0.16 -0.04 0.17 -0.55 8.37 7.79 2diqA10 LEU 43 HA -0.01 0.33 1.04 -0.75 4.35 4.95 2diqA10 LEU 43 HB2 0.34 0.33 0.12 -0.04 1.64 2.40 2diqA10 LEU 43 HB3 0.11 -0.37 0.31 -0.04 1.64 1.65 2diqA10 LEU 43 HG -0.07 -0.16 0.06 -0.04 1.64 1.42 2diqA10 LEU 43 HD13 -0.07 0.06 0.02 -0.04 0.93 0.89 2diqA10 LEU 43 HD23 -0.18 0.00 0.01 -0.04 0.89 0.68 2diqA10 PRO 44 HA -0.06 0.13 0.37 -0.51 4.44 4.36 2diqA10 PRO 44 HB2 -0.06 0.05 0.09 -0.04 2.28 2.33 2diqA10 PRO 44 HB3 -0.07 0.05 0.11 -0.04 2.02 2.07 2diqA10 PRO 44 HG2 -0.08 0.02 0.02 -0.04 2.03 1.95 2diqA10 PRO 44 HG3 -0.08 0.11 0.11 -0.04 2.03 2.13 2diqA10 PRO 44 HD2 -0.08 0.06 0.28 -0.04 3.68 3.90 2diqA10 PRO 44 HD3 -0.09 0.29 0.14 -0.04 3.65 3.95 2diqA10 THR 45 H -0.05 -0.15 -0.78 -0.55 8.28 6.75 2diqA10 THR 45 HA -0.05 0.24 0.80 -0.75 4.39 4.63 2diqA10 THR 45 HB -0.07 0.06 0.01 -0.04 4.32 4.28 2diqA10 THR 45 HG23 -0.11 0.02 -0.07 -0.04 1.22 1.02 2diqA10 ASN 46 H -0.01 -0.12 0.07 -0.55 8.53 7.93 2diqA10 ASN 46 HA 0.01 0.27 0.88 -0.75 4.76 5.17 2diqA10 ASN 46 HB2 0.05 0.05 0.04 -0.04 2.88 2.98 2diqA10 ASN 46 HB3 0.01 -0.05 -0.03 -0.04 2.79 2.68 2diqA10 ASN 46 HD21 0.14 0.02 -0.09 -0.04 7.03 7.05 2diqA10 ASN 46 HD22 0.29 -0.02 -0.17 -0.04 7.74 7.80 2diqA10 GLY 47 H 0.01 0.05 0.22 -0.55 8.43 8.17 2diqA10 GLY 47 HA2 -0.05 0.08 0.39 -0.51 4.01 3.92 2diqA10 GLY 47 HA3 -0.00 0.15 0.62 -0.51 4.01 4.27 2diqA10 SER 48 H 0.03 0.01 0.28 -0.55 8.46 8.23 2diqA10 SER 48 HA 0.00 0.19 0.75 -0.75 4.49 4.67 2diqA10 SER 48 HB2 0.19 -0.10 -0.11 -0.04 3.95 3.89 2diqA10 SER 48 HB3 -0.41 0.09 -0.06 -0.04 3.93 3.52 2diqA10 TRP 49 H 0.15 0.15 0.14 -0.55 7.97 7.86 2diqA10 TRP 49 HA -0.12 0.28 0.33 -0.75 4.62 4.35 2diqA10 TRP 49 HB2 -0.07 -0.05 0.03 -0.04 3.23 3.10 2diqA10 TRP 49 HB3 -0.07 -0.04 -0.18 -0.04 3.23 2.90 2diqA10 TRP 49 HD1 -0.02 -0.04 0.03 -0.04 7.22 7.15 2diqA10 TRP 49 HE1 0.03 0.11 -0.16 -0.04 10.20 10.13 2diqA10 TRP 49 HE3 -0.27 -0.21 -0.60 -0.04 7.59 6.47 2diqA10 TRP 49 HZ2 -0.02 0.08 -0.25 -0.04 7.44 7.21 2diqA10 TRP 49 HZ3 -0.26 0.05 -0.12 -0.04 7.13 6.76 2diqA10 TRP 49 HH2 -0.12 0.02 -0.67 -0.04 7.19 6.38 2diqA10 TYR 50 H -0.02 0.75 0.31 -0.55 8.29 8.78 2diqA10 TYR 50 HA -0.05 0.11 0.84 -0.75 4.56 4.71 2diqA10 TYR 50 HB2 -0.87 0.04 -0.00 -0.04 3.06 2.19 2diqA10 TYR 50 HB3 -0.42 -0.05 -0.02 -0.04 2.98 2.45 2diqA10 TYR 50 HD2 0.17 0.04 -0.08 -0.04 7.15 7.23 2diqA10 TYR 50 HE2 0.12 -0.08 -0.07 -0.04 6.85 6.78 2diqA10 ARG 51 H 0.01 0.14 0.12 -0.55 8.46 8.17 2diqA10 ARG 51 HA -0.04 0.14 0.49 -0.75 4.34 4.18 2diqA10 ARG 51 HB2 0.02 -0.15 0.17 -0.04 1.90 1.91 2diqA10 ARG 51 HB3 0.04 0.10 0.04 -0.04 1.80 1.94 2diqA10 ARG 51 HG2 0.05 -0.02 -0.00 -0.04 1.67 1.66 2diqA10 ARG 51 HG3 0.06 -0.05 0.09 -0.04 1.67 1.73 2diqA10 ARG 51 HD2 0.18 0.01 -0.06 -0.04 3.22 3.31 2diqA10 ARG 51 HD3 0.15 0.14 -0.00 -0.04 3.22 3.46 2diqA10 ALA 52 H -0.08 0.59 0.45 -0.55 8.40 8.82 2diqA10 ALA 52 HA -0.13 0.13 0.71 -0.75 4.34 4.29 2diqA10 ALA 52 HB3 -0.05 -0.02 -0.25 -0.04 1.41 1.06 2diqA10 ARG 53 H 0.10 0.30 0.22 -0.55 8.46 8.53 2diqA10 ARG 53 HA 0.04 0.25 1.08 -0.75 4.34 4.96 2diqA10 ARG 53 HB2 0.13 0.01 0.05 -0.04 1.90 2.05 2diqA10 ARG 53 HB3 0.28 -0.02 0.16 -0.04 1.80 2.18 2diqA10 ARG 53 HG2 0.05 0.07 -0.10 -0.04 1.67 1.64 2diqA10 ARG 53 HG3 0.01 0.02 -0.05 -0.04 1.67 1.61 2diqA10 ARG 53 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.08 2diqA10 ARG 53 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.20 2diqA10 VAL 54 H 0.05 0.54 0.20 -0.55 8.24 8.47 2diqA10 VAL 54 HA 0.05 0.05 0.32 -0.75 4.13 3.80 2diqA10 VAL 54 HB 0.04 -0.06 -0.01 -0.04 2.12 2.04 2diqA10 VAL 54 HG13 0.02 -0.07 -0.26 -0.04 0.97 0.62 2diqA10 VAL 54 HG23 0.02 0.03 -0.15 -0.04 0.95 0.81 2diqA10 LEU 55 H 0.04 0.53 0.32 -0.55 8.37 8.72 2diqA10 LEU 55 HA 0.02 0.17 0.91 -0.75 4.35 4.70 2diqA10 LEU 55 HB2 0.03 -0.05 0.05 -0.04 1.64 1.62 2diqA10 LEU 55 HB3 0.01 -0.03 0.11 -0.04 1.64 1.69 2diqA10 LEU 55 HG 0.08 0.23 -0.04 -0.04 1.64 1.87 2diqA10 LEU 55 HD13 0.06 -0.03 -0.18 -0.04 0.93 0.74 2diqA10 LEU 55 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.66 2diqA10 GLY 56 H 0.03 0.05 0.09 -0.55 8.43 8.05 2diqA10 GLY 56 HA2 0.04 -0.03 0.33 -0.51 4.01 3.84 2diqA10 GLY 56 HA3 0.02 0.20 0.84 -0.51 4.01 4.56 2diqA10 THR 57 H 0.01 0.31 0.21 -0.55 8.28 8.26 2diqA10 THR 57 HA 0.01 0.13 0.99 -0.75 4.39 4.76 2diqA10 THR 57 HB 0.01 -0.02 0.06 -0.04 4.32 4.33 2diqA10 THR 57 HG23 0.00 0.16 0.04 -0.04 1.22 1.38 2diqA10 LEU 58 H -0.00 0.80 0.14 -0.55 8.37 8.76 2diqA10 LEU 58 HA -0.00 0.20 0.60 -0.75 4.35 4.39 2diqA10 LEU 58 HB2 -0.01 -0.12 -0.03 -0.04 1.64 1.44 2diqA10 LEU 58 HB3 -0.01 -0.13 0.15 -0.04 1.64 1.60 2diqA10 LEU 58 HG -0.00 -0.03 -0.37 -0.04 1.64 1.20 2diqA10 LEU 58 HD13 -0.02 -0.01 -0.19 -0.04 0.93 0.66 2diqA10 LEU 58 HD23 -0.01 0.05 -0.10 -0.04 0.89 0.79 2diqA10 GLU 59 H -0.01 0.15 0.14 -0.55 8.60 8.33 2diqA10 GLU 59 HA -0.00 0.22 0.56 -0.75 4.29 4.32 2diqA10 GLU 59 HB2 -0.01 0.01 0.10 -0.04 2.09 2.16 2diqA10 GLU 59 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 2diqA10 GLU 59 HG2 -0.01 0.00 0.02 -0.04 2.34 2.31 2diqA10 GLU 59 HG3 -0.00 0.03 0.13 -0.04 2.34 2.46 2diqA10 ASN 60 H -0.01 -0.08 -0.14 -0.55 8.53 7.75 2diqA10 ASN 60 HA -0.01 0.25 0.72 -0.75 4.76 4.96 2diqA10 ASN 60 HB2 -0.01 0.02 -0.02 -0.04 2.88 2.84 2diqA10 ASN 60 HB3 -0.01 0.07 0.03 -0.04 2.79 2.84 2diqA10 ASN 60 HD21 -0.02 0.04 -0.08 -0.04 7.03 6.93 2diqA10 ASN 60 HD22 -0.02 0.03 -0.07 -0.04 7.74 7.64 2diqA10 GLY 61 H -0.01 -0.05 -0.30 -0.55 8.43 7.52 2diqA10 GLY 61 HA2 -0.00 0.11 0.25 -0.51 4.01 3.86 2diqA10 GLY 61 HA3 -0.01 0.20 0.75 -0.51 4.01 4.44 2diqA10 ASN 62 H -0.01 0.06 -0.14 -0.55 8.53 7.90 2diqA10 ASN 62 HA -0.01 0.03 0.16 -0.75 4.76 4.19 2diqA10 ASN 62 HB2 -0.02 -0.04 -0.14 -0.04 2.88 2.64 2diqA10 ASN 62 HB3 -0.02 -0.05 -0.18 -0.04 2.79 2.50 2diqA10 ASN 62 HD21 -0.04 0.05 -0.28 -0.04 7.03 6.72 2diqA10 ASN 62 HD22 -0.03 0.08 -0.06 -0.04 7.74 7.69 2diqA10 LEU 63 H -0.01 0.48 0.17 -0.55 8.37 8.46 2diqA10 LEU 63 HA 0.00 0.18 1.00 -0.75 4.35 4.78 2diqA10 LEU 63 HB2 0.00 -0.01 0.08 -0.04 1.64 1.67 2diqA10 LEU 63 HB3 0.00 0.07 0.05 -0.04 1.64 1.72 2diqA10 LEU 63 HG -0.01 -0.13 0.00 -0.04 1.64 1.46 2diqA10 LEU 63 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.84 2diqA10 LEU 63 HD23 -0.02 0.02 0.07 -0.04 0.89 0.92 2diqA10 ASP 64 H 0.01 0.16 -0.19 -0.55 8.40 7.84 2diqA10 ASP 64 HA 0.02 0.23 0.57 -0.75 4.63 4.69 2diqA10 ASP 64 HB2 0.01 -0.02 -0.09 -0.04 2.71 2.57 2diqA10 ASP 64 HB3 0.02 -0.11 0.03 -0.04 2.70 2.61 2diqA10 LEU 65 H 0.05 0.36 0.14 -0.55 8.37 8.38 2diqA10 LEU 65 HA 0.09 0.24 0.51 -0.75 4.35 4.44 2diqA10 LEU 65 HB2 0.19 -0.08 -0.19 -0.04 1.64 1.52 2diqA10 LEU 65 HB3 0.09 -0.05 -0.28 -0.04 1.64 1.36 2diqA10 LEU 65 HG 0.05 0.17 -0.08 -0.04 1.64 1.74 2diqA10 LEU 65 HD13 0.05 0.00 -0.22 -0.04 0.93 0.73 2diqA10 LEU 65 HD23 0.03 0.00 -0.32 -0.04 0.89 0.56 2diqA10 TYR 66 H 0.19 0.31 0.25 -0.55 8.29 8.49 2diqA10 TYR 66 HA 0.09 0.20 1.09 -0.75 4.56 5.19 2diqA10 TYR 66 HB2 0.02 0.04 -0.01 -0.04 3.06 3.07 2diqA10 TYR 66 HB3 0.01 0.05 0.20 -0.04 2.98 3.19 2diqA10 TYR 66 HD2 -0.01 -0.05 -0.01 -0.04 7.15 7.03 2diqA10 TYR 66 HE2 -0.03 0.01 -0.00 -0.04 6.85 6.79 2diqA10 PHE 67 H 0.18 0.37 0.11 -0.55 8.34 8.45 2diqA10 PHE 67 HA -0.16 0.19 0.55 -0.75 4.62 4.45 2diqA10 PHE 67 HB2 -0.17 0.18 0.02 -0.04 3.15 3.14 2diqA10 PHE 67 HB3 -0.03 -0.27 0.04 -0.04 3.06 2.76 2diqA10 PHE 67 HD2 -0.28 -0.10 -0.14 -0.04 7.28 6.72 2diqA10 PHE 67 HE2 -0.37 -0.02 -0.12 -0.04 7.38 6.83 2diqA10 PHE 67 HZ -0.06 0.09 -0.09 -0.04 7.32 7.22 2diqA10 VAL 68 H -0.23 0.30 0.35 -0.55 8.24 8.11 2diqA10 VAL 68 HA -0.39 0.38 0.59 -0.75 4.13 3.96 2diqA10 VAL 68 HB -0.28 -0.03 -0.01 -0.04 2.12 1.76 2diqA10 VAL 68 HG13 -0.26 0.05 0.02 -0.04 0.97 0.74 2diqA10 VAL 68 HG23 -0.14 0.01 -0.05 -0.04 0.95 0.74 2diqA10 ASP 69 H -0.01 0.18 0.06 -0.55 8.40 8.08 2diqA10 ASP 69 HA 0.02 -0.11 0.50 -0.75 4.63 4.29 2diqA10 ASP 69 HB2 0.16 -0.02 0.14 -0.04 2.71 2.94 2diqA10 ASP 69 HB3 -0.08 0.04 -0.02 -0.04 2.70 2.59 2diqA10 PHE 70 H 0.29 -0.07 -0.37 -0.55 8.34 7.63 2diqA10 PHE 70 HA 0.01 0.26 0.81 -0.75 4.62 4.94 2diqA10 PHE 70 HB2 0.13 -0.10 0.07 -0.04 3.15 3.21 2diqA10 PHE 70 HB3 -0.02 0.01 -0.02 -0.04 3.06 2.99 2diqA10 PHE 70 HD2 0.01 -0.03 -0.05 -0.04 7.28 7.16 2diqA10 PHE 70 HE2 0.03 -0.02 -0.08 -0.04 7.38 7.27 2diqA10 PHE 70 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.18 2diqA10 GLY 71 H 0.11 0.03 -0.00 -0.55 8.43 8.01 2diqA10 GLY 71 HA2 -0.10 0.16 0.33 -0.51 4.01 3.90 2diqA10 GLY 71 HA3 0.07 0.15 0.83 -0.51 4.01 4.55 2diqA10 ASP 72 H 0.02 -0.03 -0.10 -0.55 8.40 7.74 2diqA10 ASP 72 HA -0.03 0.12 0.38 -0.75 4.63 4.35 2diqA10 ASP 72 HB2 -0.13 0.02 0.07 -0.04 2.71 2.63 2diqA10 ASP 72 HB3 -0.40 -0.03 -0.02 -0.04 2.70 2.21 2diqA10 ASN 73 H -0.15 0.16 0.20 -0.55 8.53 8.20 2diqA10 ASN 73 HA -0.00 0.12 1.14 -0.75 4.76 5.26 2diqA10 ASN 73 HB2 -0.04 -0.05 0.08 -0.04 2.88 2.83 2diqA10 ASN 73 HB3 0.03 0.11 0.10 -0.04 2.79 2.99 2diqA10 ASN 73 HD21 0.24 0.01 -0.03 -0.04 7.03 7.20 2diqA10 ASN 73 HD22 0.19 0.04 -0.08 -0.04 7.74 7.85 2diqA10 GLY 74 H 0.01 0.70 0.26 -0.55 8.43 8.85 2diqA10 GLY 74 HA2 -0.19 0.21 0.93 -0.51 4.01 4.45 2diqA10 GLY 74 HA3 -0.08 -0.00 0.30 -0.51 4.01 3.73 2diqA10 ASP 75 H -0.03 0.27 0.15 -0.55 8.40 8.24 2diqA10 ASP 75 HA -0.00 0.25 0.61 -0.75 4.63 4.73 2diqA10 ASP 75 HB2 -0.03 -0.07 -0.14 -0.04 2.71 2.43 2diqA10 ASP 75 HB3 -0.02 0.07 -0.06 -0.04 2.70 2.64 2diqA10 CYS 76 H -0.02 0.34 0.20 -0.55 8.50 8.48 2diqA10 CYS 76 HA -0.05 0.10 0.51 -0.75 4.58 4.38 2diqA10 CYS 76 HB2 -0.07 -0.07 -0.23 -0.04 2.97 2.56 2diqA10 CYS 76 HB3 -0.10 0.11 -0.08 -0.04 2.97 2.85 2diqA10 PRO 77 HA -0.02 0.04 0.48 -0.51 4.44 4.43 2diqA10 PRO 77 HB2 -0.01 -0.05 0.02 -0.04 2.28 2.20 2diqA10 PRO 77 HB3 -0.02 0.08 0.09 -0.04 2.02 2.13 2diqA10 PRO 77 HG2 -0.03 -0.03 0.10 -0.04 2.03 2.04 2diqA10 PRO 77 HG3 -0.03 0.12 0.07 -0.04 2.03 2.16 2diqA10 PRO 77 HD2 -0.07 0.20 0.22 -0.04 3.68 3.99 2diqA10 PRO 77 HD3 -0.04 0.14 0.16 -0.04 3.65 3.86 2diqA10 LEU 78 H -0.01 0.18 0.17 -0.55 8.37 8.16 2diqA10 LEU 78 HA 0.00 0.09 0.33 -0.75 4.35 4.01 2diqA10 LEU 78 HB2 -0.02 -0.00 0.18 -0.04 1.64 1.76 2diqA10 LEU 78 HB3 -0.01 0.01 0.03 -0.04 1.64 1.64 2diqA10 LEU 78 HG -0.02 -0.04 0.10 -0.04 1.64 1.64 2diqA10 LEU 78 HD13 -0.04 0.07 0.09 -0.04 0.93 1.01 2diqA10 LEU 78 HD23 -0.01 0.04 0.06 -0.04 0.89 0.95 2diqA10 LYS 79 H 0.01 -0.02 -0.38 -0.55 8.42 7.47 2diqA10 LYS 79 HA 0.03 0.12 0.33 -0.75 4.32 4.04 2diqA10 LYS 79 HB2 0.02 0.06 0.02 -0.04 1.87 1.94 2diqA10 LYS 79 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 2diqA10 LYS 79 HG2 0.00 0.00 -0.02 -0.04 1.46 1.40 2diqA10 LYS 79 HG3 0.00 -0.21 -0.05 -0.04 1.46 1.16 2diqA10 LYS 79 HD2 0.00 -0.03 -0.10 -0.04 1.69 1.52 2diqA10 LYS 79 HD3 0.04 0.09 -0.54 -0.04 1.68 1.23 2diqA10 LYS 79 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 2diqA10 LYS 79 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 2diqA10 ASP 80 H 0.01 0.26 -0.29 -0.55 8.40 7.83 2diqA10 ASP 80 HA 0.11 0.12 0.52 -0.75 4.63 4.64 2diqA10 ASP 80 HB2 -0.06 -0.00 0.11 -0.04 2.71 2.71 2diqA10 ASP 80 HB3 -0.20 -0.05 0.16 -0.04 2.70 2.57 2diqA10 LEU 81 H 0.10 0.40 -0.81 -0.55 8.37 7.52 2diqA10 LEU 81 HA 0.31 0.24 1.00 -0.75 4.35 5.15 2diqA10 LEU 81 HB2 0.04 0.20 0.12 -0.04 1.64 1.96 2diqA10 LEU 81 HB3 0.05 -0.09 -0.02 -0.04 1.64 1.54 2diqA10 LEU 81 HG 0.01 -0.03 -0.47 -0.04 1.64 1.11 2diqA10 LEU 81 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.70 2diqA10 LEU 81 HD23 -0.02 0.03 -0.38 -0.04 0.89 0.48 2diqA10 ARG 82 H 0.12 0.56 0.25 -0.55 8.46 8.84 2diqA10 ARG 82 HA -0.16 0.19 0.93 -0.75 4.34 4.56 2diqA10 ARG 82 HB2 -1.64 -0.11 -0.05 -0.04 1.90 0.06 2diqA10 ARG 82 HB3 -0.75 0.02 -0.08 -0.04 1.80 0.95 2diqA10 ARG 82 HG2 -0.43 0.03 -0.66 -0.04 1.67 0.57 2diqA10 ARG 82 HG3 -1.48 -0.06 -0.19 -0.04 1.67 -0.11 2diqA10 ARG 82 HD2 -0.21 -0.07 -0.01 -0.04 3.22 2.89 2diqA10 ARG 82 HD3 -0.14 0.03 0.11 -0.04 3.22 3.17 2diqA10 ALA 83 H -0.07 0.20 0.09 -0.55 8.40 8.08 2diqA10 ALA 83 HA 0.00 0.04 0.49 -0.75 4.34 4.13 2diqA10 ALA 83 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2diqA10 LEU 84 H 0.05 0.12 0.35 -0.55 8.37 8.34 2diqA10 LEU 84 HA 0.32 -0.06 0.34 -0.75 4.35 4.19 2diqA10 LEU 84 HB2 0.10 -0.10 -0.01 -0.04 1.64 1.60 2diqA10 LEU 84 HB3 0.14 0.07 -0.01 -0.04 1.64 1.80 2diqA10 LEU 84 HG 0.32 0.06 -0.18 -0.04 1.64 1.79 2diqA10 LEU 84 HD13 0.19 -0.02 -0.09 -0.04 0.93 0.97 2diqA10 LEU 84 HD23 0.16 0.02 -0.18 -0.04 0.89 0.85 2diqA10 ARG 85 H 0.47 0.04 0.19 -0.55 8.46 8.61 2diqA10 ARG 85 HA 0.06 0.20 0.48 -0.75 4.34 4.32 2diqA10 ARG 85 HB2 -0.27 -0.06 0.13 -0.04 1.90 1.66 2diqA10 ARG 85 HB3 -0.13 -0.15 0.19 -0.04 1.80 1.66 2diqA10 ARG 85 HG2 0.01 0.02 0.08 -0.04 1.67 1.74 2diqA10 ARG 85 HG3 0.15 0.19 0.07 -0.04 1.67 2.04 2diqA10 ARG 85 HD2 0.18 0.08 0.02 -0.04 3.22 3.45 2diqA10 ARG 85 HD3 0.04 -0.02 0.04 -0.04 3.22 3.23 2diqA10 SER 86 H -0.03 0.19 0.17 -0.55 8.46 8.25 2diqA10 SER 86 HA 0.02 0.19 0.43 -0.75 4.49 4.37 2diqA10 SER 86 HB2 -0.03 -0.03 0.14 -0.04 3.95 3.99 2diqA10 SER 86 HB3 -0.03 0.06 -0.02 -0.04 3.93 3.90 2diqA10 ASP 87 H -0.17 0.05 -0.14 -0.55 8.40 7.59 2diqA10 ASP 87 HA -0.10 0.15 0.42 -0.75 4.63 4.35 2diqA10 ASP 87 HB2 -0.26 -0.01 0.09 -0.04 2.71 2.49 2diqA10 ASP 87 HB3 -0.59 0.01 -0.02 -0.04 2.70 2.06 2diqA10 PHE 88 H -0.22 0.06 -0.34 -0.55 8.34 7.28 2diqA10 PHE 88 HA 0.02 0.12 0.44 -0.75 4.62 4.45 2diqA10 PHE 88 HB2 0.08 0.08 -0.01 -0.04 3.15 3.26 2diqA10 PHE 88 HB3 0.08 0.02 0.02 -0.04 3.06 3.14 2diqA10 PHE 88 HD2 0.09 -0.07 0.02 -0.04 7.28 7.27 2diqA10 PHE 88 HE2 -0.12 0.03 -0.08 -0.04 7.38 7.17 2diqA10 PHE 88 HZ -0.25 0.14 -0.18 -0.04 7.32 6.98 2diqA10 LEU 89 H 0.10 0.14 -0.61 -0.55 8.37 7.46 2diqA10 LEU 89 HA 0.14 0.14 0.57 -0.75 4.35 4.45 2diqA10 LEU 89 HB2 0.06 0.02 0.07 -0.04 1.64 1.76 2diqA10 LEU 89 HB3 0.06 -0.01 0.01 -0.04 1.64 1.66 2diqA10 LEU 89 HG 0.16 0.05 -0.16 -0.04 1.64 1.65 2diqA10 LEU 89 HD13 0.10 -0.00 -0.08 -0.04 0.93 0.91 2diqA10 LEU 89 HD23 0.22 -0.01 -0.06 -0.04 0.89 1.00 2diqA10 SER 90 H 0.04 0.16 -0.50 -0.55 8.46 7.62 2diqA10 SER 90 HA -0.01 -0.00 0.30 -0.75 4.49 4.03 2diqA10 SER 90 HB2 -0.02 -0.05 0.15 -0.04 3.95 3.99 2diqA10 SER 90 HB3 0.01 0.15 0.09 -0.04 3.93 4.14 2diqA10 LEU 91 H 0.05 0.10 -0.68 -0.55 8.37 7.28 2diqA10 LEU 91 HA -0.00 0.11 0.68 -0.75 4.35 4.38 2diqA10 LEU 91 HB2 0.05 -0.05 -0.01 -0.04 1.64 1.59 2diqA10 LEU 91 HB3 0.07 0.01 -0.04 -0.04 1.64 1.64 2diqA10 LEU 91 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 2diqA10 LEU 91 HD13 0.04 -0.07 -0.15 -0.04 0.93 0.71 2diqA10 LEU 91 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.77 2diqA10 PRO 92 HA -0.28 0.08 0.38 -0.51 4.44 4.11 2diqA10 PRO 92 HB2 -0.06 0.09 -0.09 -0.04 2.28 2.19 2diqA10 PRO 92 HB3 -0.10 0.03 0.07 -0.04 2.02 1.98 2diqA10 PRO 92 HG2 -0.01 -0.01 -0.02 -0.04 2.03 1.94 2diqA10 PRO 92 HG3 -0.03 0.02 0.05 -0.04 2.03 2.03 2diqA10 PRO 92 HD2 -0.01 -0.01 0.19 -0.04 3.68 3.81 2diqA10 PRO 92 HD3 -0.04 0.24 0.22 -0.04 3.65 4.04 2diqA10 PHE 93 H -0.42 0.11 0.08 -0.55 8.34 7.56 2diqA10 PHE 93 HA 0.03 -0.02 0.33 -0.75 4.62 4.20 2diqA10 PHE 93 HB2 0.06 0.00 0.03 -0.04 3.15 3.19 2diqA10 PHE 93 HB3 0.07 0.07 -0.19 -0.04 3.06 2.97 2diqA10 PHE 93 HD2 0.06 0.00 -0.05 -0.04 7.28 7.25 2diqA10 PHE 93 HE2 0.06 0.01 -0.01 -0.04 7.38 7.40 2diqA10 PHE 93 HZ 0.06 0.00 -0.01 -0.04 7.32 7.33 2diqA10 GLN 94 H 0.14 0.06 0.12 -0.55 8.47 8.24 2diqA10 GLN 94 HA 0.05 0.05 0.47 -0.75 4.36 4.17 2diqA10 GLN 94 HB2 -0.03 0.21 0.28 -0.04 2.15 2.56 2diqA10 GLN 94 HB3 -0.03 -0.03 0.14 -0.04 2.02 2.05 2diqA10 GLN 94 HG2 0.03 0.03 0.11 -0.04 2.40 2.52 2diqA10 GLN 94 HG3 -0.05 -0.12 0.07 -0.04 2.39 2.26 2diqA10 GLN 94 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 2diqA10 GLN 94 HE22 -0.02 -0.02 0.04 -0.04 7.69 7.66 2diqA10 ALA 95 H 0.09 0.19 -0.14 -0.55 8.40 7.99 2diqA10 ALA 95 HA 0.08 0.08 0.80 -0.75 4.34 4.55 2diqA10 ALA 95 HB3 0.04 -0.06 -0.38 -0.04 1.41 0.97 2diqA10 ILE 96 H 0.13 0.17 -0.02 -0.55 8.25 7.97 2diqA10 ILE 96 HA 0.22 0.09 0.79 -0.75 4.18 4.53 2diqA10 ILE 96 HB 0.13 0.03 0.02 -0.04 1.89 2.03 2diqA10 ILE 96 HG12 0.26 -0.02 -0.02 -0.04 1.49 1.67 2diqA10 ILE 96 HG13 0.36 -0.05 -0.12 -0.04 1.21 1.36 2diqA10 ILE 96 HG23 0.12 0.04 0.01 -0.04 0.93 1.06 2diqA10 ILE 96 HD13 0.18 -0.02 -0.27 -0.04 0.88 0.72 2diqA10 GLU 97 H 0.06 0.05 0.12 -0.55 8.60 8.28 2diqA10 GLU 97 HA -0.04 0.06 0.33 -0.75 4.29 3.89 2diqA10 GLU 97 HB2 -0.09 -0.05 0.08 -0.04 2.09 1.99 2diqA10 GLU 97 HB3 -0.12 0.06 -0.03 -0.04 1.99 1.85 2diqA10 GLU 97 HG2 -0.49 0.04 0.03 -0.04 2.34 1.87 2diqA10 GLU 97 HG3 -0.80 0.00 0.06 -0.04 2.34 1.56 2diqA10 CYS 98 H -0.00 0.17 0.18 -0.55 8.50 8.30 2diqA10 CYS 98 HA 0.02 0.14 0.88 -0.75 4.58 4.86 2diqA10 CYS 98 HB2 0.03 -0.00 0.06 -0.04 2.97 3.03 2diqA10 CYS 98 HB3 0.02 -0.02 0.07 -0.04 2.97 3.00 2diqA10 SER 99 H 0.01 0.09 0.12 -0.55 8.46 8.13 2diqA10 SER 99 HA -0.00 -0.00 0.33 -0.75 4.49 4.05 2diqA10 SER 99 HB2 0.01 0.00 0.11 -0.04 3.95 4.02 2diqA10 SER 99 HB3 0.00 -0.00 -0.04 -0.04 3.93 3.85 2diqA10 LEU 100 H -0.01 0.14 0.11 -0.55 8.37 8.07 2diqA10 LEU 100 HA -0.00 0.03 0.64 -0.75 4.35 4.26 2diqA10 LEU 100 HB2 -0.01 0.24 -0.15 -0.04 1.64 1.67 2diqA10 LEU 100 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.56 2diqA10 LEU 100 HG -0.00 -0.06 0.08 -0.04 1.64 1.61 2diqA10 LEU 100 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 2diqA10 LEU 100 HD23 -0.01 -0.02 -0.22 -0.04 0.89 0.60 2diqA10 ALA 101 H -0.00 0.12 0.10 -0.55 8.40 8.07 2diqA10 ALA 101 HA -0.00 -0.00 0.41 -0.75 4.34 3.99 2diqA10 ALA 101 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 2diqA10 ARG 102 H -0.01 0.17 0.26 -0.55 8.46 8.33 2diqA10 ARG 102 HA -0.01 0.11 0.83 -0.75 4.34 4.52 2diqA10 ARG 102 HB2 -0.01 0.01 0.06 -0.04 1.90 1.92 2diqA10 ARG 102 HB3 -0.01 0.13 -0.12 -0.04 1.80 1.76 2diqA10 ARG 102 HG2 -0.01 0.04 0.10 -0.04 1.67 1.76 2diqA10 ARG 102 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 2diqA10 ARG 102 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.12 2diqA10 ARG 102 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 2diqA10 ILE 103 H -0.01 0.23 0.20 -0.55 8.25 8.13 2diqA10 ILE 103 HA -0.00 0.18 0.78 -0.75 4.18 4.38 2diqA10 ILE 103 HB -0.00 -0.02 0.15 -0.04 1.89 1.97 2diqA10 ILE 103 HG12 -0.00 0.00 -0.08 -0.04 1.49 1.37 2diqA10 ILE 103 HG13 -0.00 -0.05 -0.02 -0.04 1.21 1.09 2diqA10 ILE 103 HG23 -0.00 0.05 -0.16 -0.04 0.93 0.78 2diqA10 ILE 103 HD13 -0.00 -0.00 -0.28 -0.04 0.88 0.55 2diqA10 ALA 104 H -0.00 0.28 0.22 -0.55 8.40 8.35 2diqA10 ALA 104 HA -0.00 0.05 0.43 -0.75 4.34 4.06 2diqA10 ALA 104 HB3 -0.00 0.05 -0.07 -0.04 1.41 1.34 2diqA10 SER 105 H -0.00 0.12 0.17 -0.55 8.46 8.20 2diqA10 SER 105 HA -0.00 0.16 0.79 -0.75 4.49 4.69 2diqA10 SER 105 HB2 -0.00 -0.02 0.17 -0.04 3.95 4.06 2diqA10 SER 105 HB3 -0.00 -0.00 0.08 -0.04 3.93 3.97 2diqA10 GLY 106 H -0.00 0.05 0.02 -0.55 8.43 7.95 2diqA10 GLY 106 HA2 -0.00 0.21 0.79 -0.51 4.01 4.50 2diqA10 GLY 106 HA3 -0.00 0.08 0.35 -0.51 4.01 3.93 2diqA10 PRO 107 HA -0.00 0.11 0.45 -0.51 4.44 4.48 2diqA10 PRO 107 HB2 -0.00 0.06 0.17 -0.04 2.28 2.47 2diqA10 PRO 107 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 2diqA10 PRO 107 HG2 -0.00 0.02 0.11 -0.04 2.03 2.12 2diqA10 PRO 107 HG3 -0.00 0.07 0.10 -0.04 2.03 2.16 2diqA10 PRO 107 HD2 -0.00 0.05 0.18 -0.04 3.68 3.87 2diqA10 PRO 107 HD3 -0.00 0.17 0.16 -0.04 3.65 3.94 2diqA10 SER 108 H -0.00 0.46 0.32 -0.55 8.46 8.69 2diqA10 SER 108 HA -0.00 0.06 0.26 -0.75 4.49 4.06 2diqA10 SER 108 HB2 -0.00 0.01 -0.28 -0.04 3.95 3.64 2diqA10 SER 108 HB3 -0.00 0.01 0.20 -0.04 3.93 4.10 2diqA10 SER 109 H -0.00 -0.05 -0.69 -0.55 8.46 7.17 2diqA10 SER 109 HA -0.00 0.14 0.57 -0.75 4.49 4.44 2diqA10 SER 109 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.86 2diqA10 SER 109 HB3 -0.00 -0.10 0.10 -0.04 3.93 3.89 2diqA10 GLY 110 H -0.00 0.20 0.11 -0.55 8.43 8.20 2diqA10 GLY 110 HA2 -0.00 0.06 0.18 -0.51 4.01 3.73 2diqA10 GLY 110 HA3 -0.00 0.05 0.13 -0.51 4.01 3.68