============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 20 1.000 -6.826 1.556 7.692 -99.200 -91.000 PHE 24 1.000 -4.055 15.095 6.757 -99.200 -91.000 TYR 26 0.840 5.096 8.402 4.045 -99.200 -91.000 PHE 44 1.000 0.148 7.011 2.246 -99.200 -91.000 TYR 53 0.840 -2.978 -7.054 1.637 -99.200 -91.000 PHE 61 1.000 5.444 3.285 9.753 -99.200 -91.000 TYR 62 0.840 -3.074 -0.360 10.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2csqA19 GLY 1 HA2 0.00 -0.00 0.16 -0.51 4.01 3.66 2csqA19 GLY 1 HA3 0.00 -0.05 0.12 -0.51 4.01 3.57 2csqA19 SER 2 H 0.00 0.13 0.08 -0.55 8.46 8.13 2csqA19 SER 2 HA 0.00 0.02 0.38 -0.75 4.49 4.13 2csqA19 SER 2 HB2 0.00 -0.01 0.15 -0.04 3.95 4.05 2csqA19 SER 2 HB3 0.00 -0.05 0.13 -0.04 3.93 3.97 2csqA19 SER 3 H 0.00 0.07 -0.04 -0.55 8.46 7.94 2csqA19 SER 3 HA 0.00 0.18 0.87 -0.75 4.49 4.78 2csqA19 SER 3 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.91 2csqA19 SER 3 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97 2csqA19 GLY 4 H 0.00 0.18 0.17 -0.55 8.43 8.24 2csqA19 GLY 4 HA2 -0.00 0.17 0.69 -0.51 4.01 4.36 2csqA19 GLY 4 HA3 0.00 0.06 0.20 -0.51 4.01 3.77 2csqA19 SER 5 H -0.00 0.18 0.08 -0.55 8.46 8.17 2csqA19 SER 5 HA -0.00 0.09 0.74 -0.75 4.49 4.57 2csqA19 SER 5 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.94 2csqA19 SER 5 HB3 -0.00 0.03 0.15 -0.04 3.93 4.07 2csqA19 SER 6 H -0.00 0.17 0.17 -0.55 8.46 8.26 2csqA19 SER 6 HA 0.00 -0.02 0.36 -0.75 4.49 4.08 2csqA19 SER 6 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 2csqA19 SER 6 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 2csqA19 GLY 7 H 0.00 0.03 0.15 -0.55 8.43 8.07 2csqA19 GLY 7 HA2 0.01 -0.08 0.40 -0.51 4.01 3.83 2csqA19 GLY 7 HA3 0.00 0.23 0.84 -0.51 4.01 4.58 2csqA19 THR 8 H 0.01 0.10 0.18 -0.55 8.28 8.02 2csqA19 THR 8 HA 0.00 0.19 0.89 -0.75 4.39 4.72 2csqA19 THR 8 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 2csqA19 THR 8 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 2csqA19 ASP 9 H 0.00 0.15 0.05 -0.55 8.40 8.06 2csqA19 ASP 9 HA 0.00 0.22 0.94 -0.75 4.63 5.03 2csqA19 ASP 9 HB2 -0.00 0.03 0.09 -0.04 2.71 2.80 2csqA19 ASP 9 HB3 -0.00 0.03 -0.08 -0.04 2.70 2.62 2csqA19 PRO 10 HA 0.00 0.06 0.40 -0.51 4.44 4.40 2csqA19 PRO 10 HB2 0.01 0.00 -0.01 -0.04 2.28 2.24 2csqA19 PRO 10 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 2csqA19 PRO 10 HG2 0.01 0.06 -0.03 -0.04 2.03 2.04 2csqA19 PRO 10 HG3 0.01 0.04 -0.00 -0.04 2.03 2.03 2csqA19 PRO 10 HD2 0.01 0.18 0.13 -0.04 3.68 3.96 2csqA19 PRO 10 HD3 0.01 0.06 -0.25 -0.04 3.65 3.43 2csqA19 GLY 11 H 0.00 0.12 0.05 -0.55 8.43 8.06 2csqA19 GLY 11 HA2 0.00 0.23 0.88 -0.51 4.01 4.62 2csqA19 GLY 11 HA3 0.00 0.01 0.38 -0.51 4.01 3.89 2csqA19 ALA 12 H 0.01 0.32 -0.22 -0.55 8.40 7.96 2csqA19 ALA 12 HA 0.00 0.06 0.65 -0.75 4.34 4.30 2csqA19 ALA 12 HB3 0.01 0.01 -0.08 -0.04 1.41 1.31 2csqA19 GLU 13 H 0.01 0.09 0.09 -0.55 8.60 8.24 2csqA19 GLU 13 HA 0.01 0.04 0.37 -0.75 4.29 3.95 2csqA19 GLU 13 HB2 0.01 0.04 0.04 -0.04 2.09 2.13 2csqA19 GLU 13 HB3 0.01 -0.00 0.11 -0.04 1.99 2.06 2csqA19 GLU 13 HG2 0.01 -0.05 0.06 -0.04 2.34 2.31 2csqA19 GLU 13 HG3 0.01 0.02 -0.24 -0.04 2.34 2.09 2csqA19 GLU 14 H 0.02 0.21 0.20 -0.55 8.60 8.49 2csqA19 GLU 14 HA 0.02 0.06 0.64 -0.75 4.29 4.24 2csqA19 GLU 14 HB2 0.03 -0.05 0.09 -0.04 2.09 2.12 2csqA19 GLU 14 HB3 0.02 0.13 -0.20 -0.04 1.99 1.90 2csqA19 GLU 14 HG2 0.04 0.21 -0.18 -0.04 2.34 2.38 2csqA19 GLU 14 HG3 0.04 -0.03 -0.03 -0.04 2.34 2.28 2csqA19 LEU 15 H 0.03 0.08 0.11 -0.55 8.37 8.04 2csqA19 LEU 15 HA 0.03 0.03 0.35 -0.75 4.35 4.01 2csqA19 LEU 15 HB2 0.05 -0.02 0.04 -0.04 1.64 1.67 2csqA19 LEU 15 HB3 0.06 0.09 0.04 -0.04 1.64 1.79 2csqA19 LEU 15 HG 0.01 -0.06 0.10 -0.04 1.64 1.65 2csqA19 LEU 15 HD13 -0.04 0.00 0.02 -0.04 0.93 0.88 2csqA19 LEU 15 HD23 0.01 0.00 0.04 -0.04 0.89 0.91 2csqA19 PRO 16 HA 0.03 0.06 0.53 -0.51 4.44 4.55 2csqA19 PRO 16 HB2 0.03 -0.00 0.00 -0.04 2.28 2.27 2csqA19 PRO 16 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 2csqA19 PRO 16 HG2 0.05 0.00 0.17 -0.04 2.03 2.20 2csqA19 PRO 16 HG3 0.03 0.03 0.11 -0.04 2.03 2.15 2csqA19 PRO 16 HD2 0.05 0.05 0.23 -0.04 3.68 3.97 2csqA19 PRO 16 HD3 0.03 0.13 0.19 -0.04 3.65 3.96 2csqA19 ALA 17 H 0.01 0.17 0.23 -0.55 8.40 8.28 2csqA19 ALA 17 HA -0.09 0.23 0.99 -0.75 4.34 4.71 2csqA19 ALA 17 HB3 -0.15 0.02 -0.02 -0.04 1.41 1.22 2csqA19 ARG 18 H -0.18 0.31 0.03 -0.55 8.46 8.07 2csqA19 ARG 18 HA -0.01 0.05 0.55 -0.75 4.34 4.18 2csqA19 ARG 18 HB2 -0.22 -0.00 0.04 -0.04 1.90 1.67 2csqA19 ARG 18 HB3 0.05 0.02 -0.06 -0.04 1.80 1.77 2csqA19 ARG 18 HG2 0.06 0.02 -0.05 -0.04 1.67 1.67 2csqA19 ARG 18 HG3 -0.02 -0.02 -0.10 -0.04 1.67 1.48 2csqA19 ARG 18 HD2 -0.07 -0.02 -0.12 -0.04 3.22 2.96 2csqA19 ARG 18 HD3 -0.27 0.03 -0.12 -0.04 3.22 2.81 2csqA19 ILE 19 H -0.01 0.19 0.28 -0.55 8.25 8.16 2csqA19 ILE 19 HA -0.02 0.10 0.56 -0.75 4.18 4.07 2csqA19 ILE 19 HB -0.06 -0.00 0.20 -0.04 1.89 1.99 2csqA19 ILE 19 HG12 -0.04 0.05 0.21 -0.04 1.49 1.67 2csqA19 ILE 19 HG13 -0.04 -0.02 0.06 -0.04 1.21 1.17 2csqA19 ILE 19 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.72 2csqA19 ILE 19 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.63 2csqA19 PHE 20 H 0.08 0.47 0.37 -0.55 8.34 8.72 2csqA19 PHE 20 HA -0.13 0.27 1.15 -0.75 4.62 5.15 2csqA19 PHE 20 HB2 -0.18 0.04 0.14 -0.04 3.15 3.11 2csqA19 PHE 20 HB3 -0.15 -0.07 -0.04 -0.04 3.06 2.75 2csqA19 PHE 20 HD2 -0.14 -0.05 -0.59 -0.04 7.28 6.45 2csqA19 PHE 20 HE2 -0.14 -0.01 -0.19 -0.04 7.38 7.00 2csqA19 PHE 20 HZ -0.24 -0.03 -0.11 -0.04 7.32 6.90 2csqA19 VAL 21 H -0.17 0.29 0.17 -0.55 8.24 7.98 2csqA19 VAL 21 HA -0.10 0.40 0.82 -0.75 4.13 4.50 2csqA19 VAL 21 HB -0.10 -0.02 -0.03 -0.04 2.12 1.92 2csqA19 VAL 21 HG13 -0.12 -0.01 -0.16 -0.04 0.97 0.64 2csqA19 VAL 21 HG23 -0.07 0.05 -0.15 -0.04 0.95 0.74 2csqA19 ALA 22 H -0.10 0.44 0.22 -0.55 8.40 8.41 2csqA19 ALA 22 HA -0.06 0.06 0.52 -0.75 4.34 4.09 2csqA19 ALA 22 HB3 0.07 0.01 -0.11 -0.04 1.41 1.33 2csqA19 LEU 23 H -0.05 0.27 0.03 -0.55 8.37 8.07 2csqA19 LEU 23 HA -0.35 0.06 0.51 -0.75 4.35 3.82 2csqA19 LEU 23 HB2 -0.43 0.14 0.12 -0.04 1.64 1.42 2csqA19 LEU 23 HB3 -1.17 -0.07 0.06 -0.04 1.64 0.42 2csqA19 LEU 23 HG -0.12 0.05 -0.00 -0.04 1.64 1.52 2csqA19 LEU 23 HD13 -0.03 0.02 0.04 -0.04 0.93 0.92 2csqA19 LEU 23 HD23 -0.19 -0.04 -0.06 -0.04 0.89 0.56 2csqA19 PHE 24 H 0.07 0.15 -0.08 -0.55 8.34 7.92 2csqA19 PHE 24 HA 0.08 0.10 0.72 -0.75 4.62 4.77 2csqA19 PHE 24 HB2 0.08 0.04 -0.04 -0.04 3.15 3.18 2csqA19 PHE 24 HB3 0.06 -0.02 0.08 -0.04 3.06 3.14 2csqA19 PHE 24 HD2 0.05 -0.02 0.00 -0.04 7.28 7.27 2csqA19 PHE 24 HE2 0.02 0.04 0.01 -0.04 7.38 7.41 2csqA19 PHE 24 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 2csqA19 ASP 25 H 0.21 0.10 0.13 -0.55 8.40 8.29 2csqA19 ASP 25 HA 0.14 0.06 0.45 -0.75 4.63 4.54 2csqA19 ASP 25 HB2 0.08 0.02 0.04 -0.04 2.71 2.81 2csqA19 ASP 25 HB3 0.06 0.04 0.08 -0.04 2.70 2.83 2csqA19 TYR 26 H -0.05 0.53 0.32 -0.55 8.29 8.53 2csqA19 TYR 26 HA -0.11 0.13 0.95 -0.75 4.56 4.77 2csqA19 TYR 26 HB2 -0.35 0.08 0.01 -0.04 3.06 2.75 2csqA19 TYR 26 HB3 -1.20 0.03 0.26 -0.04 2.98 2.02 2csqA19 TYR 26 HD2 -0.47 0.06 0.02 -0.04 7.15 6.72 2csqA19 TYR 26 HE2 0.01 0.02 -0.16 -0.04 6.85 6.68 2csqA19 ASP 27 H 0.06 0.23 0.06 -0.55 8.40 8.20 2csqA19 ASP 27 HA -0.34 0.28 1.00 -0.75 4.63 4.82 2csqA19 ASP 27 HB2 -0.06 0.06 -0.07 -0.04 2.71 2.60 2csqA19 ASP 27 HB3 -0.05 -0.07 0.19 -0.04 2.70 2.73 2csqA19 PRO 28 HA -0.02 -0.01 0.43 -0.51 4.44 4.34 2csqA19 PRO 28 HB2 -0.10 0.07 -0.05 -0.04 2.28 2.17 2csqA19 PRO 28 HB3 -0.17 0.03 0.02 -0.04 2.02 1.85 2csqA19 PRO 28 HG2 -0.21 0.04 -0.00 -0.04 2.03 1.81 2csqA19 PRO 28 HG3 -0.35 0.18 -0.10 -0.04 2.03 1.71 2csqA19 PRO 28 HD2 -0.40 0.11 0.25 -0.04 3.68 3.60 2csqA19 PRO 28 HD3 -1.25 0.21 -0.08 -0.04 3.65 2.48 2csqA19 LEU 29 H -0.14 0.09 -0.21 -0.55 8.37 7.56 2csqA19 LEU 29 HA -0.04 0.13 0.37 -0.75 4.35 4.05 2csqA19 LEU 29 HB2 -0.06 -0.04 -0.03 -0.04 1.64 1.47 2csqA19 LEU 29 HB3 -0.04 0.04 0.01 -0.04 1.64 1.61 2csqA19 LEU 29 HG -0.10 -0.06 0.04 -0.04 1.64 1.48 2csqA19 LEU 29 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 2csqA19 LEU 29 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.75 2csqA19 THR 30 H -0.05 -0.06 -0.38 -0.55 8.28 7.24 2csqA19 THR 30 HA -0.01 0.21 0.71 -0.75 4.39 4.55 2csqA19 THR 30 HB -0.00 0.03 -0.04 -0.04 4.32 4.27 2csqA19 THR 30 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.03 2csqA19 MET 31 H 0.01 0.42 0.12 -0.55 8.47 8.47 2csqA19 MET 31 HA 0.04 0.01 0.36 -0.75 4.52 4.17 2csqA19 MET 31 HB2 0.16 -0.03 0.13 -0.04 2.15 2.38 2csqA19 MET 31 HB3 0.13 -0.03 -0.02 -0.04 2.03 2.08 2csqA19 MET 31 HG2 0.07 -0.00 0.06 -0.04 2.63 2.71 2csqA19 MET 31 HG3 0.09 -0.02 0.16 -0.04 2.56 2.76 2csqA19 MET 31 HE3 0.08 0.02 0.05 -0.04 2.10 2.21 2csqA19 SER 32 H 0.07 0.02 -0.03 -0.55 8.46 7.98 2csqA19 SER 32 HA 0.06 0.00 0.38 -0.75 4.49 4.18 2csqA19 SER 32 HB2 0.08 -0.13 0.17 -0.04 3.95 4.03 2csqA19 SER 32 HB3 0.02 0.26 0.08 -0.04 3.93 4.25 2csqA19 PRO 33 HA 0.01 0.17 0.40 -0.51 4.44 4.51 2csqA19 PRO 33 HB2 0.01 -0.03 0.04 -0.04 2.28 2.26 2csqA19 PRO 33 HB3 0.01 0.05 0.13 -0.04 2.02 2.18 2csqA19 PRO 33 HG2 0.02 -0.03 0.03 -0.04 2.03 2.00 2csqA19 PRO 33 HG3 0.02 0.02 0.07 -0.04 2.03 2.11 2csqA19 PRO 33 HD2 0.04 0.00 0.21 -0.04 3.68 3.89 2csqA19 PRO 33 HD3 0.03 0.21 0.21 -0.04 3.65 4.07 2csqA19 ASN 34 H 0.01 0.08 -0.47 -0.55 8.53 7.60 2csqA19 ASN 34 HA 0.00 0.27 0.93 -0.75 4.76 5.21 2csqA19 ASN 34 HB2 0.00 0.06 -0.10 -0.04 2.88 2.80 2csqA19 ASN 34 HB3 0.00 -0.10 0.03 -0.04 2.79 2.68 2csqA19 ASN 34 HD21 0.00 0.05 -0.01 -0.04 7.03 7.02 2csqA19 ASN 34 HD22 -0.00 0.01 0.02 -0.04 7.74 7.72 2csqA19 PRO 35 HA -0.01 0.21 0.43 -0.51 4.44 4.55 2csqA19 PRO 35 HB2 -0.01 0.03 -0.00 -0.04 2.28 2.26 2csqA19 PRO 35 HB3 -0.01 0.13 0.10 -0.04 2.02 2.20 2csqA19 PRO 35 HG2 -0.01 -0.12 0.17 -0.04 2.03 2.03 2csqA19 PRO 35 HG3 -0.01 0.11 0.10 -0.04 2.03 2.20 2csqA19 PRO 35 HD2 -0.00 0.05 0.26 -0.04 3.68 3.94 2csqA19 PRO 35 HD3 -0.00 0.31 0.15 -0.04 3.65 4.07 2csqA19 ASP 36 H -0.01 0.16 0.03 -0.55 8.40 8.04 2csqA19 ASP 36 HA -0.01 0.12 0.40 -0.75 4.63 4.39 2csqA19 ASP 36 HB2 -0.01 -0.05 0.08 -0.04 2.71 2.69 2csqA19 ASP 36 HB3 -0.01 0.06 0.01 -0.04 2.70 2.72 2csqA19 ALA 37 H -0.01 0.04 -0.30 -0.55 8.40 7.59 2csqA19 ALA 37 HA -0.02 0.07 0.34 -0.75 4.34 3.98 2csqA19 ALA 37 HB3 -0.01 0.02 0.00 -0.04 1.41 1.39 2csqA19 ALA 38 H -0.01 0.29 -0.48 -0.55 8.40 7.65 2csqA19 ALA 38 HA -0.00 -0.07 0.32 -0.75 4.34 3.82 2csqA19 ALA 38 HB3 -0.03 0.07 -0.03 -0.04 1.41 1.38 2csqA19 GLU 39 H -0.02 0.32 -0.43 -0.55 8.60 7.92 2csqA19 GLU 39 HA -0.02 -0.00 0.34 -0.75 4.29 3.85 2csqA19 GLU 39 HB2 -0.02 0.16 0.16 -0.04 2.09 2.36 2csqA19 GLU 39 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.92 2csqA19 GLU 39 HG2 -0.02 -0.04 0.07 -0.04 2.34 2.32 2csqA19 GLU 39 HG3 -0.02 0.06 0.14 -0.04 2.34 2.48 2csqA19 GLU 40 H -0.03 0.28 -0.27 -0.55 8.60 8.04 2csqA19 GLU 40 HA -0.03 0.00 0.41 -0.75 4.29 3.92 2csqA19 GLU 40 HB2 -0.08 0.06 0.10 -0.04 2.09 2.13 2csqA19 GLU 40 HB3 -0.08 -0.11 0.03 -0.04 1.99 1.79 2csqA19 GLU 40 HG2 -0.03 0.02 0.10 -0.04 2.34 2.39 2csqA19 GLU 40 HG3 -0.04 -0.08 0.06 -0.04 2.34 2.24 2csqA19 GLU 41 H -0.04 0.26 -0.16 -0.55 8.60 8.12 2csqA19 GLU 41 HA -0.05 -0.15 0.50 -0.75 4.29 3.83 2csqA19 GLU 41 HB2 0.04 0.19 0.14 -0.04 2.09 2.41 2csqA19 GLU 41 HB3 0.28 -0.05 0.03 -0.04 1.99 2.21 2csqA19 GLU 41 HG2 -0.02 -0.05 -0.02 -0.04 2.34 2.21 2csqA19 GLU 41 HG3 -0.12 -0.03 -0.00 -0.04 2.34 2.15 2csqA19 LEU 42 H 0.26 0.53 0.28 -0.55 8.37 8.89 2csqA19 LEU 42 HA 0.08 0.30 0.92 -0.75 4.35 4.89 2csqA19 LEU 42 HB2 0.16 -0.28 -0.24 -0.04 1.64 1.23 2csqA19 LEU 42 HB3 0.32 -0.03 -0.09 -0.04 1.64 1.80 2csqA19 LEU 42 HG 0.10 0.04 -0.38 -0.04 1.64 1.36 2csqA19 LEU 42 HD13 0.13 -0.04 -0.22 -0.04 0.93 0.76 2csqA19 LEU 42 HD23 0.17 0.01 -0.24 -0.04 0.89 0.80 2csqA19 PRO 43 HA -0.57 0.04 0.48 -0.51 4.44 3.88 2csqA19 PRO 43 HB2 -0.15 -0.00 0.01 -0.04 2.28 2.09 2csqA19 PRO 43 HB3 -0.34 -0.09 0.14 -0.04 2.02 1.69 2csqA19 PRO 43 HG2 -0.03 0.02 0.09 -0.04 2.03 2.06 2csqA19 PRO 43 HG3 -0.10 0.00 0.05 -0.04 2.03 1.95 2csqA19 PRO 43 HD2 0.01 0.15 0.21 -0.04 3.68 4.00 2csqA19 PRO 43 HD3 -0.08 0.23 -0.05 -0.04 3.65 3.71 2csqA19 PHE 44 H -0.47 0.30 0.32 -0.55 8.34 7.94 2csqA19 PHE 44 HA 0.04 0.07 0.57 -0.75 4.62 4.55 2csqA19 PHE 44 HB2 0.07 0.00 -0.05 -0.04 3.15 3.14 2csqA19 PHE 44 HB3 0.09 0.15 -0.22 -0.04 3.06 3.04 2csqA19 PHE 44 HD2 0.15 0.11 -0.37 -0.04 7.28 7.14 2csqA19 PHE 44 HE2 0.18 -0.01 -0.01 -0.04 7.38 7.51 2csqA19 PHE 44 HZ 0.09 -0.08 0.01 -0.04 7.32 7.30 2csqA19 LYS 45 H 0.19 0.16 0.11 -0.55 8.42 8.33 2csqA19 LYS 45 HA 0.12 0.01 0.74 -0.75 4.32 4.44 2csqA19 LYS 45 HB2 0.09 0.03 0.07 -0.04 1.87 2.01 2csqA19 LYS 45 HB3 0.07 0.08 0.05 -0.04 1.79 1.95 2csqA19 LYS 45 HG2 0.04 0.04 0.00 -0.04 1.46 1.50 2csqA19 LYS 45 HG3 0.04 -0.03 0.00 -0.04 1.46 1.43 2csqA19 LYS 45 HD2 0.03 -0.05 -0.24 -0.04 1.69 1.39 2csqA19 LYS 45 HD3 0.06 0.03 -0.01 -0.04 1.68 1.72 2csqA19 LYS 45 HE2 0.02 0.04 -0.05 -0.04 2.99 2.95 2csqA19 LYS 45 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2csqA19 GLU 46 H 0.11 0.02 0.06 -0.55 8.60 8.25 2csqA19 GLU 46 HA 0.11 0.07 0.03 -0.75 4.29 3.75 2csqA19 GLU 46 HB2 0.10 -0.18 0.00 -0.04 2.09 1.97 2csqA19 GLU 46 HB3 0.06 -0.01 0.00 -0.04 1.99 2.00 2csqA19 GLU 46 HG2 -0.02 0.03 -0.12 -0.04 2.34 2.20 2csqA19 GLU 46 HG3 -0.06 0.19 -0.35 -0.04 2.34 2.08 2csqA19 GLY 47 H -0.01 0.76 0.24 -0.55 8.43 8.87 2csqA19 GLY 47 HA2 -0.03 0.02 0.32 -0.51 4.01 3.81 2csqA19 GLY 47 HA3 -0.00 0.03 0.41 -0.51 4.01 3.93 2csqA19 GLN 48 H 0.03 0.08 -0.13 -0.55 8.47 7.90 2csqA19 GLN 48 HA 0.01 0.15 0.80 -0.75 4.36 4.57 2csqA19 GLN 48 HB2 0.10 0.05 -0.03 -0.04 2.15 2.23 2csqA19 GLN 48 HB3 0.09 -0.02 0.01 -0.04 2.02 2.06 2csqA19 GLN 48 HG2 0.04 0.12 -0.15 -0.04 2.40 2.37 2csqA19 GLN 48 HG3 0.04 -0.10 0.14 -0.04 2.39 2.43 2csqA19 GLN 48 HE21 0.09 0.04 -0.01 -0.04 6.97 7.06 2csqA19 GLN 48 HE22 0.11 0.04 0.02 -0.04 7.69 7.82 2csqA19 ILE 49 H -0.01 0.13 0.16 -0.55 8.25 7.99 2csqA19 ILE 49 HA -0.06 0.19 0.77 -0.75 4.18 4.32 2csqA19 ILE 49 HB -0.01 -0.04 0.09 -0.04 1.89 1.88 2csqA19 ILE 49 HG12 -0.02 -0.03 -0.04 -0.04 1.49 1.36 2csqA19 ILE 49 HG13 -0.02 0.06 -0.02 -0.04 1.21 1.19 2csqA19 ILE 49 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 2csqA19 ILE 49 HD13 -0.04 0.02 -0.19 -0.04 0.88 0.64 2csqA19 ILE 50 H -0.06 0.34 0.15 -0.55 8.25 8.13 2csqA19 ILE 50 HA -0.04 0.14 0.78 -0.75 4.18 4.31 2csqA19 ILE 50 HB -0.13 0.08 0.10 -0.04 1.89 1.90 2csqA19 ILE 50 HG12 -0.06 0.03 -0.26 -0.04 1.49 1.16 2csqA19 ILE 50 HG13 -0.21 -0.07 -0.69 -0.04 1.21 0.20 2csqA19 ILE 50 HG23 -0.04 0.00 -0.34 -0.04 0.93 0.51 2csqA19 ILE 50 HD13 -0.81 -0.00 -0.20 -0.04 0.88 -0.17 2csqA19 LYS 51 H -0.04 0.50 0.09 -0.55 8.42 8.41 2csqA19 LYS 51 HA -0.19 0.05 0.47 -0.75 4.32 3.90 2csqA19 LYS 51 HB2 -0.00 0.23 0.35 -0.04 1.87 2.41 2csqA19 LYS 51 HB3 -0.28 0.04 0.10 -0.04 1.79 1.62 2csqA19 LYS 51 HG2 -0.07 0.01 -0.01 -0.04 1.46 1.34 2csqA19 LYS 51 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.41 2csqA19 LYS 51 HD2 0.08 -0.02 0.05 -0.04 1.69 1.77 2csqA19 LYS 51 HD3 0.14 0.02 0.01 -0.04 1.68 1.81 2csqA19 LYS 51 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 2csqA19 LYS 51 HE3 0.02 -0.02 0.02 -0.04 2.99 2.96 2csqA19 VAL 52 H -0.27 0.54 0.32 -0.55 8.24 8.28 2csqA19 VAL 52 HA -0.23 0.09 0.38 -0.75 4.13 3.62 2csqA19 VAL 52 HB -0.39 0.01 0.15 -0.04 2.12 1.85 2csqA19 VAL 52 HG13 -0.39 -0.02 -0.19 -0.04 0.97 0.33 2csqA19 VAL 52 HG23 -0.45 0.02 -0.00 -0.04 0.95 0.48 2csqA19 TYR 53 H -0.02 0.34 0.05 -0.55 8.29 8.11 2csqA19 TYR 53 HA -0.02 0.00 0.81 -0.75 4.56 4.60 2csqA19 TYR 53 HB2 0.01 0.12 0.14 -0.04 3.06 3.29 2csqA19 TYR 53 HB3 0.00 -0.08 0.04 -0.04 2.98 2.91 2csqA19 TYR 53 HD2 0.00 0.04 0.01 -0.04 7.15 7.16 2csqA19 TYR 53 HE2 0.00 -0.04 -0.08 -0.04 6.85 6.69 2csqA19 GLY 54 H 0.09 0.07 0.12 -0.55 8.43 8.17 2csqA19 GLY 54 HA2 0.07 -0.05 0.39 -0.51 4.01 3.90 2csqA19 GLY 54 HA3 0.08 0.11 0.48 -0.51 4.01 4.17 2csqA19 ASP 55 H 0.07 0.02 0.14 -0.55 8.40 8.09 2csqA19 ASP 55 HA 0.20 0.03 0.35 -0.75 4.63 4.45 2csqA19 ASP 55 HB2 0.06 -0.05 0.18 -0.04 2.71 2.86 2csqA19 ASP 55 HB3 0.07 -0.03 0.14 -0.04 2.70 2.84 2csqA19 LYS 56 H 0.01 0.03 0.13 -0.55 8.42 8.03 2csqA19 LYS 56 HA -0.16 0.33 0.71 -0.75 4.32 4.44 2csqA19 LYS 56 HB2 -0.54 -0.21 -0.21 -0.04 1.87 0.88 2csqA19 LYS 56 HB3 -1.63 0.01 -0.14 -0.04 1.79 -0.01 2csqA19 LYS 56 HG2 -0.16 -0.07 0.06 -0.04 1.46 1.25 2csqA19 LYS 56 HG3 -0.20 0.15 -0.13 -0.04 1.46 1.24 2csqA19 LYS 56 HD2 -0.30 -0.04 -0.03 -0.04 1.69 1.29 2csqA19 LYS 56 HD3 -0.49 0.02 -0.06 -0.04 1.68 1.11 2csqA19 LYS 56 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.91 2csqA19 LYS 56 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2csqA19 ASP 57 H -0.05 0.41 0.34 -0.55 8.40 8.55 2csqA19 ASP 57 HA 0.01 0.23 0.59 -0.75 4.63 4.70 2csqA19 ASP 57 HB2 0.08 0.17 0.17 -0.04 2.71 3.08 2csqA19 ASP 57 HB3 0.13 -0.18 0.06 -0.04 2.70 2.67 2csqA19 ALA 58 H 0.03 0.19 0.16 -0.55 8.40 8.23 2csqA19 ALA 58 HA -0.01 0.14 0.41 -0.75 4.34 4.13 2csqA19 ALA 58 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 2csqA19 ASP 59 H 0.10 0.03 -0.25 -0.55 8.40 7.73 2csqA19 ASP 59 HA -0.01 0.21 0.57 -0.75 4.63 4.65 2csqA19 ASP 59 HB2 0.36 -0.06 0.02 -0.04 2.71 2.99 2csqA19 ASP 59 HB3 0.17 0.04 0.10 -0.04 2.70 2.96 2csqA19 GLY 60 H -0.08 0.44 -0.91 -0.55 8.43 7.34 2csqA19 GLY 60 HA2 -0.24 0.10 0.23 -0.51 4.01 3.59 2csqA19 GLY 60 HA3 -0.25 0.04 0.35 -0.51 4.01 3.64 2csqA19 PHE 61 H -0.04 -0.01 -0.12 -0.55 8.34 7.62 2csqA19 PHE 61 HA -0.12 0.39 0.97 -0.75 4.62 5.11 2csqA19 PHE 61 HB2 -0.05 -0.13 -0.00 -0.04 3.15 2.92 2csqA19 PHE 61 HB3 -0.02 -0.00 -0.10 -0.04 3.06 2.90 2csqA19 PHE 61 HD2 -0.01 -0.15 -0.39 -0.04 7.28 6.70 2csqA19 PHE 61 HE2 -0.04 0.01 -0.14 -0.04 7.38 7.18 2csqA19 PHE 61 HZ -0.03 0.01 -0.08 -0.04 7.32 7.18 2csqA19 TYR 62 H 0.13 0.77 0.31 -0.55 8.29 8.94 2csqA19 TYR 62 HA -0.04 0.24 0.84 -0.75 4.56 4.85 2csqA19 TYR 62 HB2 -0.19 0.01 0.12 -0.04 3.06 2.97 2csqA19 TYR 62 HB3 -0.28 0.04 -0.03 -0.04 2.98 2.67 2csqA19 TYR 62 HD2 -0.23 0.15 -0.17 -0.04 7.15 6.85 2csqA19 TYR 62 HE2 -0.07 -0.03 -0.11 -0.04 6.85 6.60 2csqA19 ARG 63 H 0.13 0.27 0.11 -0.55 8.46 8.41 2csqA19 ARG 63 HA 0.11 0.23 0.60 -0.75 4.34 4.52 2csqA19 ARG 63 HB2 0.08 -0.09 0.17 -0.04 1.90 2.02 2csqA19 ARG 63 HB3 0.11 0.06 0.28 -0.04 1.80 2.21 2csqA19 ARG 63 HG2 0.09 0.08 -0.02 -0.04 1.67 1.77 2csqA19 ARG 63 HG3 0.05 0.00 -0.03 -0.04 1.67 1.66 2csqA19 ARG 63 HD2 0.06 -0.00 0.03 -0.04 3.22 3.26 2csqA19 ARG 63 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 2csqA19 GLY 64 H 0.10 0.18 0.38 -0.55 8.43 8.54 2csqA19 GLY 64 HA2 0.03 0.29 0.95 -0.51 4.01 4.77 2csqA19 GLY 64 HA3 -0.02 -0.09 -0.01 -0.51 4.01 3.38 2csqA19 GLU 65 H 0.02 0.47 0.15 -0.55 8.60 8.69 2csqA19 GLU 65 HA 0.10 0.37 1.12 -0.75 4.29 5.13 2csqA19 GLU 65 HB2 0.20 0.02 -0.06 -0.04 2.09 2.20 2csqA19 GLU 65 HB3 0.27 -0.04 0.17 -0.04 1.99 2.35 2csqA19 GLU 65 HG2 0.09 -0.18 -0.28 -0.04 2.34 1.92 2csqA19 GLU 65 HG3 0.08 0.26 -0.15 -0.04 2.34 2.49 2csqA19 THR 66 H 0.08 0.52 0.18 -0.55 8.28 8.51 2csqA19 THR 66 HA 0.04 0.10 1.00 -0.75 4.39 4.77 2csqA19 THR 66 HB 0.03 0.02 0.07 -0.04 4.32 4.40 2csqA19 THR 66 HG23 0.13 0.01 -0.10 -0.04 1.22 1.21 2csqA19 CYS 67 H 0.04 0.18 0.19 -0.55 8.50 8.36 2csqA19 CYS 67 HA 0.03 0.01 0.37 -0.75 4.58 4.24 2csqA19 CYS 67 HB2 0.04 -0.03 -0.00 -0.04 2.97 2.94 2csqA19 CYS 67 HB3 0.04 0.19 0.05 -0.04 2.97 3.21 2csqA19 ALA 68 H 0.04 0.05 -0.20 -0.55 8.40 7.73 2csqA19 ALA 68 HA 0.03 -0.00 0.21 -0.75 4.34 3.83 2csqA19 ALA 68 HB3 0.02 0.02 0.02 -0.04 1.41 1.44 2csqA19 ARG 69 H 0.05 0.20 -0.66 -0.55 8.46 7.49 2csqA19 ARG 69 HA 0.03 0.15 0.95 -0.75 4.34 4.71 2csqA19 ARG 69 HB2 0.04 0.09 -0.00 -0.04 1.90 1.99 2csqA19 ARG 69 HB3 0.06 -0.03 0.01 -0.04 1.80 1.80 2csqA19 ARG 69 HG2 0.02 -0.03 0.15 -0.04 1.67 1.76 2csqA19 ARG 69 HG3 0.03 -0.04 0.04 -0.04 1.67 1.65 2csqA19 ARG 69 HD2 0.04 -0.03 -0.03 -0.04 3.22 3.16 2csqA19 ARG 69 HD3 0.05 -0.02 -0.24 -0.04 3.22 2.96 2csqA19 LEU 70 H 0.04 0.22 0.18 -0.55 8.37 8.26 2csqA19 LEU 70 HA 0.07 0.25 1.07 -0.75 4.35 4.99 2csqA19 LEU 70 HB2 0.04 -0.07 -0.10 -0.04 1.64 1.47 2csqA19 LEU 70 HB3 0.03 -0.01 0.06 -0.04 1.64 1.68 2csqA19 LEU 70 HG 0.05 0.02 -0.06 -0.04 1.64 1.61 2csqA19 LEU 70 HD13 0.10 0.07 -0.06 -0.04 0.93 1.00 2csqA19 LEU 70 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 2csqA19 GLY 71 H 0.08 0.47 0.24 -0.55 8.43 8.68 2csqA19 GLY 71 HA2 0.03 0.17 0.45 -0.51 4.01 4.15 2csqA19 GLY 71 HA3 0.06 0.11 0.16 -0.51 4.01 3.83 2csqA19 LEU 72 H 0.03 0.25 0.22 -0.55 8.37 8.32 2csqA19 LEU 72 HA 0.10 0.14 0.79 -0.75 4.35 4.63 2csqA19 LEU 72 HB2 -0.38 -0.03 -0.03 -0.04 1.64 1.16 2csqA19 LEU 72 HB3 -0.29 -0.11 -0.09 -0.04 1.64 1.11 2csqA19 LEU 72 HG -0.11 0.20 -0.21 -0.04 1.64 1.48 2csqA19 LEU 72 HD13 -0.42 -0.02 -0.11 -0.04 0.93 0.34 2csqA19 LEU 72 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 2csqA19 ILE 73 H 0.33 0.07 -0.03 -0.55 8.25 8.08 2csqA19 ILE 73 HA 0.48 0.28 0.93 -0.75 4.18 5.12 2csqA19 ILE 73 HB 0.17 0.05 0.10 -0.04 1.89 2.17 2csqA19 ILE 73 HG12 0.04 -0.02 -0.15 -0.04 1.49 1.32 2csqA19 ILE 73 HG13 0.54 0.24 -0.17 -0.04 1.21 1.77 2csqA19 ILE 73 HG23 0.10 0.02 -0.18 -0.04 0.93 0.83 2csqA19 ILE 73 HD13 0.16 0.01 -0.28 -0.04 0.88 0.73 2csqA19 PRO 74 HA -0.60 0.19 0.54 -0.51 4.44 4.06 2csqA19 PRO 74 HB2 -0.15 -0.10 0.15 -0.04 2.28 2.14 2csqA19 PRO 74 HB3 -0.28 0.09 0.11 -0.04 2.02 1.90 2csqA19 PRO 74 HG2 0.03 -0.05 0.19 -0.04 2.03 2.17 2csqA19 PRO 74 HG3 -0.50 0.08 0.09 -0.04 2.03 1.67 2csqA19 PRO 74 HD2 0.39 0.17 0.22 -0.04 3.68 4.42 2csqA19 PRO 74 HD3 0.08 0.17 0.13 -0.04 3.65 3.99 2csqA19 CYS 75 H -0.25 0.64 0.48 -0.55 8.50 8.82 2csqA19 CYS 75 HA 0.20 0.02 0.21 -0.75 4.58 4.25 2csqA19 CYS 75 HB2 -0.29 -0.05 0.03 -0.04 2.97 2.62 2csqA19 CYS 75 HB3 -0.18 0.05 0.15 -0.04 2.97 2.95 2csqA19 ASN 76 H -0.10 0.00 -0.43 -0.55 8.53 7.45 2csqA19 ASN 76 HA 0.02 0.05 0.36 -0.75 4.76 4.44 2csqA19 ASN 76 HB2 -0.08 -0.03 0.07 -0.04 2.88 2.79 2csqA19 ASN 76 HB3 -0.04 -0.02 -0.01 -0.04 2.79 2.67 2csqA19 ASN 76 HD21 -0.05 -0.02 0.00 -0.04 7.03 6.93 2csqA19 ASN 76 HD22 -0.02 -0.01 0.00 -0.04 7.74 7.67 2csqA19 MET 77 H 0.04 0.19 -0.17 -0.55 8.47 7.98 2csqA19 MET 77 HA 0.24 0.04 0.58 -0.75 4.52 4.63 2csqA19 MET 77 HB2 0.23 -0.03 0.21 -0.04 2.15 2.52 2csqA19 MET 77 HB3 0.29 -0.05 0.06 -0.04 2.03 2.29 2csqA19 MET 77 HG2 0.01 -0.10 0.04 -0.04 2.63 2.54 2csqA19 MET 77 HG3 -0.06 -0.03 0.07 -0.04 2.56 2.50 2csqA19 MET 77 HE3 0.16 -0.01 -0.06 -0.04 2.10 2.14 2csqA19 VAL 78 H 0.18 0.20 0.03 -0.55 8.24 8.10 2csqA19 VAL 78 HA 0.03 -0.06 0.43 -0.75 4.13 3.78 2csqA19 VAL 78 HB 0.18 -0.01 -0.07 -0.04 2.12 2.17 2csqA19 VAL 78 HG13 -0.20 -0.02 -0.14 -0.04 0.97 0.56 2csqA19 VAL 78 HG23 0.22 0.04 -0.34 -0.04 0.95 0.83 2csqA19 SER 79 H 0.01 0.32 0.22 -0.55 8.46 8.46 2csqA19 SER 79 HA -0.02 0.18 0.69 -0.75 4.49 4.58 2csqA19 SER 79 HB2 -0.08 0.12 -0.18 -0.04 3.95 3.77 2csqA19 SER 79 HB3 -0.17 -0.06 -0.05 -0.04 3.93 3.61 2csqA19 GLU 80 H -0.39 0.15 0.14 -0.55 8.60 7.95 2csqA19 GLU 80 HA -1.98 0.15 0.73 -0.75 4.29 2.44 2csqA19 GLU 80 HB2 -0.50 -0.01 0.03 -0.04 2.09 1.56 2csqA19 GLU 80 HB3 -0.29 -0.03 0.08 -0.04 1.99 1.71 2csqA19 GLU 80 HG2 -0.22 0.04 -0.28 -0.04 2.34 1.85 2csqA19 GLU 80 HG3 -0.36 0.02 0.01 -0.04 2.34 1.98 2csqA19 ILE 81 H -0.47 0.37 0.30 -0.55 8.25 7.90 2csqA19 ILE 81 HA -0.19 0.07 0.82 -0.75 4.18 4.13 2csqA19 ILE 81 HB -0.14 0.06 0.15 -0.04 1.89 1.92 2csqA19 ILE 81 HG12 -0.17 -0.03 -0.10 -0.04 1.49 1.14 2csqA19 ILE 81 HG13 -0.26 0.15 0.10 -0.04 1.21 1.17 2csqA19 ILE 81 HG23 -0.09 -0.05 -0.00 -0.04 0.93 0.74 2csqA19 ILE 81 HD13 -0.10 -0.03 -0.18 -0.04 0.88 0.53 2csqA19 GLN 82 H -0.10 0.07 0.13 -0.55 8.47 8.02 2csqA19 GLN 82 HA -0.07 0.02 0.31 -0.75 4.36 3.87 2csqA19 GLN 82 HB2 -0.06 0.02 0.07 -0.04 2.15 2.14 2csqA19 GLN 82 HB3 -0.04 -0.01 0.14 -0.04 2.02 2.06 2csqA19 GLN 82 HG2 -0.05 -0.01 0.07 -0.04 2.40 2.37 2csqA19 GLN 82 HG3 -0.07 0.01 0.09 -0.04 2.39 2.37 2csqA19 GLN 82 HE21 -0.05 0.01 0.03 -0.04 6.97 6.92 2csqA19 GLN 82 HE22 -0.04 -0.00 0.02 -0.04 7.69 7.63 2csqA19 ALA 83 H -0.04 0.05 0.14 -0.55 8.40 8.00 2csqA19 ALA 83 HA -0.03 0.01 0.46 -0.75 4.34 4.03 2csqA19 ALA 83 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 2csqA19 ASP 84 H -0.03 -0.02 0.23 -0.55 8.40 8.04 2csqA19 ASP 84 HA -0.02 0.21 0.88 -0.75 4.63 4.94 2csqA19 ASP 84 HB2 -0.02 -0.01 -0.01 -0.04 2.71 2.62 2csqA19 ASP 84 HB3 -0.04 0.08 -0.07 -0.04 2.70 2.64 2csqA19 ASP 85 H -0.02 -0.05 0.18 -0.55 8.40 7.97 2csqA19 ASP 85 HA -0.01 -0.00 0.39 -0.75 4.63 4.26 2csqA19 ASP 85 HB2 -0.01 -0.01 0.05 -0.04 2.71 2.71 2csqA19 ASP 85 HB3 -0.00 0.08 0.08 -0.04 2.70 2.82 2csqA19 GLU 86 H -0.00 0.04 0.18 -0.55 8.60 8.27 2csqA19 GLU 86 HA -0.01 0.13 0.56 -0.75 4.29 4.22 2csqA19 GLU 86 HB2 -0.00 -0.00 0.09 -0.04 2.09 2.14 2csqA19 GLU 86 HB3 -0.00 -0.09 0.14 -0.04 1.99 1.99 2csqA19 GLU 86 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.32 2csqA19 GLU 86 HG3 -0.01 0.16 0.03 -0.04 2.34 2.48 2csqA19 GLU 87 H -0.00 0.11 0.13 -0.55 8.60 8.29 2csqA19 GLU 87 HA -0.00 0.04 0.31 -0.75 4.29 3.88 2csqA19 GLU 87 HB2 -0.00 -0.09 -0.32 -0.04 2.09 1.63 2csqA19 GLU 87 HB3 -0.00 0.13 0.27 -0.04 1.99 2.36 2csqA19 GLU 87 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 2csqA19 GLU 87 HG3 -0.00 -0.03 0.00 -0.04 2.34 2.27 2csqA19 MET 88 H -0.00 -0.03 -0.10 -0.55 8.47 7.80 2csqA19 MET 88 HA -0.00 0.14 0.47 -0.75 4.52 4.38 2csqA19 MET 88 HB2 -0.01 -0.03 -0.01 -0.04 2.15 2.07 2csqA19 MET 88 HB3 -0.01 -0.01 0.00 -0.04 2.03 1.98 2csqA19 MET 88 HG2 -0.01 0.13 -0.21 -0.04 2.63 2.50 2csqA19 MET 88 HG3 -0.01 0.03 -0.07 -0.04 2.56 2.47 2csqA19 MET 88 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 2csqA19 MET 89 H -0.00 0.08 0.08 -0.55 8.47 8.08 2csqA19 MET 89 HA -0.00 0.03 0.33 -0.75 4.52 4.13 2csqA19 MET 89 HB2 -0.00 -0.01 0.15 -0.04 2.15 2.25 2csqA19 MET 89 HB3 -0.00 -0.02 0.13 -0.04 2.03 2.10 2csqA19 MET 89 HG2 -0.00 -0.03 -0.02 -0.04 2.63 2.54 2csqA19 MET 89 HG3 -0.00 0.03 -0.15 -0.04 2.56 2.40 2csqA19 MET 89 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.05 2csqA19 ASP 90 H -0.00 0.23 0.21 -0.55 8.40 8.29 2csqA19 ASP 90 HA -0.00 0.02 0.52 -0.75 4.63 4.42 2csqA19 ASP 90 HB2 -0.00 0.10 -0.09 -0.04 2.71 2.68 2csqA19 ASP 90 HB3 -0.00 -0.08 0.09 -0.04 2.70 2.66 2csqA19 GLN 91 H -0.00 0.09 0.12 -0.55 8.47 8.13 2csqA19 GLN 91 HA -0.00 0.00 0.39 -0.75 4.36 3.99 2csqA19 GLN 91 HB2 -0.00 0.01 -0.02 -0.04 2.15 2.10 2csqA19 GLN 91 HB3 -0.00 0.00 0.12 -0.04 2.02 2.09 2csqA19 GLN 91 HG2 -0.00 -0.01 0.13 -0.04 2.40 2.48 2csqA19 GLN 91 HG3 -0.00 0.02 0.11 -0.04 2.39 2.47 2csqA19 GLN 91 HE21 -0.00 0.01 -0.09 -0.04 6.97 6.85 2csqA19 GLN 91 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 2csqA19 SER 92 H -0.00 0.15 0.15 -0.55 8.46 8.22 2csqA19 SER 92 HA -0.00 -0.03 0.46 -0.75 4.49 4.17 2csqA19 SER 92 HB2 -0.00 0.20 -0.31 -0.04 3.95 3.80 2csqA19 SER 92 HB3 -0.00 -0.02 -0.06 -0.04 3.93 3.81 2csqA19 GLY 93 H -0.00 0.09 0.11 -0.55 8.43 8.09 2csqA19 GLY 93 HA2 -0.00 0.05 0.46 -0.51 4.01 4.01 2csqA19 GLY 93 HA3 -0.00 0.00 0.35 -0.51 4.01 3.86 2csqA19 PRO 94 HA 0.00 0.09 0.44 -0.51 4.44 4.46 2csqA19 PRO 94 HB2 0.00 0.01 -0.05 -0.04 2.28 2.20 2csqA19 PRO 94 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2csqA19 PRO 94 HG2 0.00 -0.01 0.05 -0.04 2.03 2.03 2csqA19 PRO 94 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2csqA19 PRO 94 HD2 -0.00 0.02 0.25 -0.04 3.68 3.91 2csqA19 PRO 94 HD3 -0.00 0.19 0.26 -0.04 3.65 4.06 2csqA19 SER 95 H 0.00 0.18 0.16 -0.55 8.46 8.26 2csqA19 SER 95 HA 0.00 0.14 0.95 -0.75 4.49 4.82 2csqA19 SER 95 HB2 0.00 0.03 0.06 -0.04 3.95 3.99 2csqA19 SER 95 HB3 0.00 0.06 -0.07 -0.04 3.93 3.88 2csqA19 SER 96 H 0.00 0.13 0.12 -0.55 8.46 8.16 2csqA19 SER 96 HA 0.00 0.12 0.53 -0.75 4.49 4.39 2csqA19 SER 96 HB2 0.00 0.03 0.08 -0.04 3.95 4.01 2csqA19 SER 96 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 2csqA19 GLY 97 H 0.00 0.13 0.07 -0.55 8.43 8.08 2csqA19 GLY 97 HA2 0.00 0.03 0.20 -0.51 4.01 3.74 2csqA19 GLY 97 HA3 0.00 0.10 0.21 -0.51 4.01 3.81