============================================================================= 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 -6.906 1.507 7.526 -99.200 -91.000 PHE 24 1.000 -4.175 14.893 6.727 -99.200 -91.000 TYR 26 0.840 5.242 8.749 4.010 -99.200 -91.000 PHE 44 1.000 0.379 7.100 2.059 -99.200 -91.000 TYR 53 0.840 -3.494 -7.213 1.823 -99.200 -91.000 PHE 61 1.000 5.367 3.768 10.044 -99.200 -91.000 TYR 62 0.840 -2.784 -0.210 10.353 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2csqA9 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.62 2csqA9 GLY 1 HA3 0.00 -0.02 0.11 -0.51 4.01 3.59 2csqA9 SER 2 H 0.00 0.11 0.05 -0.55 8.46 8.08 2csqA9 SER 2 HA 0.00 0.10 0.88 -0.75 4.49 4.72 2csqA9 SER 2 HB2 0.00 -0.04 0.06 -0.04 3.95 3.93 2csqA9 SER 2 HB3 0.00 -0.03 0.21 -0.04 3.93 4.07 2csqA9 SER 3 H 0.00 0.15 0.12 -0.55 8.46 8.19 2csqA9 SER 3 HA 0.00 0.05 0.27 -0.75 4.49 4.06 2csqA9 SER 3 HB2 0.00 -0.07 0.16 -0.04 3.95 4.00 2csqA9 SER 3 HB3 0.00 0.06 0.15 -0.04 3.93 4.10 2csqA9 GLY 4 H 0.00 0.07 0.04 -0.55 8.43 7.99 2csqA9 GLY 4 HA2 0.00 -0.05 0.37 -0.51 4.01 3.82 2csqA9 GLY 4 HA3 0.00 0.22 0.73 -0.51 4.01 4.45 2csqA9 SER 5 H 0.00 0.21 0.17 -0.55 8.46 8.30 2csqA9 SER 5 HA 0.00 0.18 0.86 -0.75 4.49 4.78 2csqA9 SER 5 HB2 0.00 0.07 -0.04 -0.04 3.95 3.94 2csqA9 SER 5 HB3 0.00 -0.03 -0.05 -0.04 3.93 3.81 2csqA9 SER 6 H 0.00 0.21 0.13 -0.55 8.46 8.25 2csqA9 SER 6 HA 0.00 0.17 0.96 -0.75 4.49 4.87 2csqA9 SER 6 HB2 0.00 0.02 0.04 -0.04 3.95 3.97 2csqA9 SER 6 HB3 0.00 0.02 -0.01 -0.04 3.93 3.89 2csqA9 GLY 7 H 0.00 0.23 0.02 -0.55 8.43 8.13 2csqA9 GLY 7 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 2csqA9 GLY 7 HA3 0.00 0.20 0.80 -0.51 4.01 4.50 2csqA9 THR 8 H 0.00 0.13 -0.59 -0.55 8.28 7.27 2csqA9 THR 8 HA 0.00 0.11 0.74 -0.75 4.39 4.49 2csqA9 THR 8 HB 0.01 0.11 -0.05 -0.04 4.32 4.34 2csqA9 THR 8 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 2csqA9 ASP 9 H 0.00 0.08 0.12 -0.55 8.40 8.06 2csqA9 ASP 9 HA 0.00 0.03 0.34 -0.75 4.63 4.25 2csqA9 ASP 9 HB2 0.00 0.04 0.03 -0.04 2.71 2.74 2csqA9 ASP 9 HB3 0.00 0.02 0.11 -0.04 2.70 2.79 2csqA9 PRO 10 HA 0.00 0.06 0.42 -0.51 4.44 4.41 2csqA9 PRO 10 HB2 0.00 0.02 0.06 -0.04 2.28 2.32 2csqA9 PRO 10 HB3 0.00 -0.00 0.14 -0.04 2.02 2.12 2csqA9 PRO 10 HG2 0.00 0.02 0.01 -0.04 2.03 2.03 2csqA9 PRO 10 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2csqA9 PRO 10 HD2 0.00 0.05 0.20 -0.04 3.68 3.90 2csqA9 PRO 10 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 2csqA9 GLY 11 H 0.00 0.17 0.20 -0.55 8.43 8.26 2csqA9 GLY 11 HA2 0.00 -0.00 0.28 -0.51 4.01 3.78 2csqA9 GLY 11 HA3 0.00 0.18 0.56 -0.51 4.01 4.25 2csqA9 ALA 12 H 0.00 0.15 0.13 -0.55 8.40 8.14 2csqA9 ALA 12 HA 0.00 0.18 0.90 -0.75 4.34 4.67 2csqA9 ALA 12 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 2csqA9 GLU 13 H 0.00 0.07 0.13 -0.55 8.60 8.25 2csqA9 GLU 13 HA 0.01 0.02 0.33 -0.75 4.29 3.89 2csqA9 GLU 13 HB2 0.01 0.06 0.08 -0.04 2.09 2.20 2csqA9 GLU 13 HB3 0.01 -0.00 0.14 -0.04 1.99 2.09 2csqA9 GLU 13 HG2 0.01 -0.04 0.03 -0.04 2.34 2.29 2csqA9 GLU 13 HG3 0.01 0.01 -0.26 -0.04 2.34 2.06 2csqA9 GLU 14 H 0.01 0.09 0.17 -0.55 8.60 8.33 2csqA9 GLU 14 HA 0.02 0.19 0.92 -0.75 4.29 4.66 2csqA9 GLU 14 HB2 0.02 -0.05 0.05 -0.04 2.09 2.07 2csqA9 GLU 14 HB3 0.03 0.07 0.03 -0.04 1.99 2.08 2csqA9 GLU 14 HG2 0.01 0.17 -0.19 -0.04 2.34 2.29 2csqA9 GLU 14 HG3 0.02 -0.02 -0.04 -0.04 2.34 2.26 2csqA9 LEU 15 H 0.04 0.11 0.12 -0.55 8.37 8.10 2csqA9 LEU 15 HA 0.04 0.15 0.62 -0.75 4.35 4.41 2csqA9 LEU 15 HB2 0.06 -0.03 0.06 -0.04 1.64 1.69 2csqA9 LEU 15 HB3 0.07 0.07 0.03 -0.04 1.64 1.77 2csqA9 LEU 15 HG 0.01 -0.03 -0.00 -0.04 1.64 1.58 2csqA9 LEU 15 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 2csqA9 LEU 15 HD23 0.02 0.01 -0.05 -0.04 0.89 0.84 2csqA9 PRO 16 HA 0.03 0.04 0.42 -0.51 4.44 4.41 2csqA9 PRO 16 HB2 0.01 0.01 -0.04 -0.04 2.28 2.22 2csqA9 PRO 16 HB3 0.01 0.04 0.07 -0.04 2.02 2.11 2csqA9 PRO 16 HG2 0.03 0.00 0.15 -0.04 2.03 2.18 2csqA9 PRO 16 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 2csqA9 PRO 16 HD2 0.05 0.05 0.23 -0.04 3.68 3.96 2csqA9 PRO 16 HD3 0.03 0.20 0.23 -0.04 3.65 4.06 2csqA9 ALA 17 H -0.01 0.14 0.14 -0.55 8.40 8.12 2csqA9 ALA 17 HA -0.36 0.19 0.86 -0.75 4.34 4.27 2csqA9 ALA 17 HB3 -0.34 -0.00 0.02 -0.04 1.41 1.05 2csqA9 ARG 18 H -0.22 0.22 0.17 -0.55 8.46 8.08 2csqA9 ARG 18 HA -0.02 -0.08 0.32 -0.75 4.34 3.80 2csqA9 ARG 18 HB2 -0.34 0.07 -0.04 -0.04 1.90 1.56 2csqA9 ARG 18 HB3 -0.15 -0.06 -0.07 -0.04 1.80 1.48 2csqA9 ARG 18 HG2 -0.08 -0.01 0.03 -0.04 1.67 1.57 2csqA9 ARG 18 HG3 -0.19 0.09 -0.12 -0.04 1.67 1.41 2csqA9 ARG 18 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.11 2csqA9 ARG 18 HD3 0.14 -0.02 -0.06 -0.04 3.22 3.23 2csqA9 ILE 19 H 0.01 0.05 0.24 -0.55 8.25 7.99 2csqA9 ILE 19 HA -0.02 0.19 0.80 -0.75 4.18 4.40 2csqA9 ILE 19 HB -0.04 -0.12 0.28 -0.04 1.89 1.97 2csqA9 ILE 19 HG12 -0.04 0.02 0.15 -0.04 1.49 1.58 2csqA9 ILE 19 HG13 -0.03 -0.06 0.07 -0.04 1.21 1.15 2csqA9 ILE 19 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.78 2csqA9 ILE 19 HD13 -0.06 -0.02 -0.00 -0.04 0.88 0.76 2csqA9 PHE 20 H 0.11 0.55 0.37 -0.55 8.34 8.82 2csqA9 PHE 20 HA -0.12 0.21 1.06 -0.75 4.62 5.01 2csqA9 PHE 20 HB2 -0.17 0.06 0.07 -0.04 3.15 3.07 2csqA9 PHE 20 HB3 -0.14 -0.06 -0.12 -0.04 3.06 2.70 2csqA9 PHE 20 HD2 -0.13 -0.08 -0.63 -0.04 7.28 6.41 2csqA9 PHE 20 HE2 -0.11 0.02 -0.17 -0.04 7.38 7.07 2csqA9 PHE 20 HZ -0.20 0.00 -0.11 -0.04 7.32 6.97 2csqA9 VAL 21 H -0.14 0.47 0.28 -0.55 8.24 8.30 2csqA9 VAL 21 HA -0.08 0.38 0.96 -0.75 4.13 4.63 2csqA9 VAL 21 HB -0.09 -0.03 -0.01 -0.04 2.12 1.95 2csqA9 VAL 21 HG13 -0.12 0.02 -0.15 -0.04 0.97 0.68 2csqA9 VAL 21 HG23 -0.07 0.02 -0.13 -0.04 0.95 0.73 2csqA9 ALA 22 H -0.10 0.50 0.24 -0.55 8.40 8.49 2csqA9 ALA 22 HA -0.10 0.04 0.43 -0.75 4.34 3.95 2csqA9 ALA 22 HB3 -0.00 -0.03 -0.05 -0.04 1.41 1.29 2csqA9 LEU 23 H -0.03 0.19 -0.02 -0.55 8.37 7.96 2csqA9 LEU 23 HA -0.40 0.12 0.65 -0.75 4.35 3.96 2csqA9 LEU 23 HB2 -0.31 0.09 0.06 -0.04 1.64 1.44 2csqA9 LEU 23 HB3 -1.14 -0.06 0.07 -0.04 1.64 0.48 2csqA9 LEU 23 HG -0.08 0.04 -0.03 -0.04 1.64 1.53 2csqA9 LEU 23 HD13 0.04 0.05 0.01 -0.04 0.93 0.99 2csqA9 LEU 23 HD23 -0.18 -0.04 -0.15 -0.04 0.89 0.48 2csqA9 PHE 24 H 0.11 0.08 -0.09 -0.55 8.34 7.89 2csqA9 PHE 24 HA 0.08 0.04 0.61 -0.75 4.62 4.60 2csqA9 PHE 24 HB2 0.09 0.05 0.02 -0.04 3.15 3.26 2csqA9 PHE 24 HB3 0.06 -0.01 0.08 -0.04 3.06 3.14 2csqA9 PHE 24 HD2 0.05 -0.05 -0.01 -0.04 7.28 7.22 2csqA9 PHE 24 HE2 0.02 0.07 0.01 -0.04 7.38 7.44 2csqA9 PHE 24 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 2csqA9 ASP 25 H 0.19 0.08 0.10 -0.55 8.40 8.22 2csqA9 ASP 25 HA 0.20 0.03 0.32 -0.75 4.63 4.42 2csqA9 ASP 25 HB2 0.06 0.04 0.06 -0.04 2.71 2.83 2csqA9 ASP 25 HB3 0.09 -0.10 0.20 -0.04 2.70 2.86 2csqA9 TYR 26 H -0.03 0.44 0.25 -0.55 8.29 8.40 2csqA9 TYR 26 HA -0.07 0.06 0.65 -0.75 4.56 4.45 2csqA9 TYR 26 HB2 -0.12 0.15 0.00 -0.04 3.06 3.05 2csqA9 TYR 26 HB3 -0.96 -0.01 0.08 -0.04 2.98 2.04 2csqA9 TYR 26 HD2 -0.52 0.05 -0.03 -0.04 7.15 6.61 2csqA9 TYR 26 HE2 -0.01 0.03 -0.16 -0.04 6.85 6.67 2csqA9 ASP 27 H -0.03 0.22 0.05 -0.55 8.40 8.10 2csqA9 ASP 27 HA -0.39 0.31 1.03 -0.75 4.63 4.82 2csqA9 ASP 27 HB2 -0.09 0.06 -0.00 -0.04 2.71 2.64 2csqA9 ASP 27 HB3 -0.08 -0.08 0.17 -0.04 2.70 2.67 2csqA9 PRO 28 HA -0.07 -0.05 0.45 -0.51 4.44 4.26 2csqA9 PRO 28 HB2 -0.10 0.05 0.07 -0.04 2.28 2.26 2csqA9 PRO 28 HB3 -0.16 0.04 0.06 -0.04 2.02 1.91 2csqA9 PRO 28 HG2 -0.20 0.04 -0.03 -0.04 2.03 1.81 2csqA9 PRO 28 HG3 -0.30 0.21 -0.08 -0.04 2.03 1.82 2csqA9 PRO 28 HD2 -0.39 0.10 0.27 -0.04 3.68 3.62 2csqA9 PRO 28 HD3 -1.12 0.25 0.00 -0.04 3.65 2.75 2csqA9 LEU 29 H -0.14 0.01 -0.54 -0.55 8.37 7.14 2csqA9 LEU 29 HA -0.05 0.20 0.66 -0.75 4.35 4.41 2csqA9 LEU 29 HB2 -0.06 0.00 -0.06 -0.04 1.64 1.49 2csqA9 LEU 29 HB3 -0.04 0.04 0.05 -0.04 1.64 1.65 2csqA9 LEU 29 HG -0.11 -0.07 0.00 -0.04 1.64 1.42 2csqA9 LEU 29 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.84 2csqA9 LEU 29 HD23 -0.07 0.02 -0.20 -0.04 0.89 0.61 2csqA9 THR 30 H -0.06 0.04 -0.14 -0.55 8.28 7.57 2csqA9 THR 30 HA -0.01 0.25 0.82 -0.75 4.39 4.70 2csqA9 THR 30 HB -0.01 0.03 0.11 -0.04 4.32 4.41 2csqA9 THR 30 HG23 -0.02 -0.03 -0.18 -0.04 1.22 0.95 2csqA9 MET 31 H -0.01 -0.00 -0.08 -0.55 8.47 7.83 2csqA9 MET 31 HA 0.04 0.20 0.90 -0.75 4.52 4.90 2csqA9 MET 31 HB2 0.15 -0.05 0.07 -0.04 2.15 2.27 2csqA9 MET 31 HB3 0.14 -0.01 -0.04 -0.04 2.03 2.07 2csqA9 MET 31 HG2 0.05 0.09 -0.15 -0.04 2.63 2.58 2csqA9 MET 31 HG3 0.05 -0.05 0.05 -0.04 2.56 2.56 2csqA9 MET 31 HE3 0.08 -0.02 -0.05 -0.04 2.10 2.07 2csqA9 SER 32 H 0.07 -0.06 0.07 -0.55 8.46 7.99 2csqA9 SER 32 HA 0.08 0.03 0.32 -0.75 4.49 4.17 2csqA9 SER 32 HB2 0.06 -0.14 0.24 -0.04 3.95 4.07 2csqA9 SER 32 HB3 0.01 0.20 0.01 -0.04 3.93 4.12 2csqA9 PRO 33 HA 0.02 0.15 0.41 -0.51 4.44 4.51 2csqA9 PRO 33 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 2csqA9 PRO 33 HB3 0.02 0.05 0.11 -0.04 2.02 2.15 2csqA9 PRO 33 HG2 0.02 -0.01 0.02 -0.04 2.03 2.01 2csqA9 PRO 33 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 2csqA9 PRO 33 HD2 0.04 0.05 0.19 -0.04 3.68 3.92 2csqA9 PRO 33 HD3 0.05 0.16 0.15 -0.04 3.65 3.96 2csqA9 ASN 34 H 0.01 0.11 -0.42 -0.55 8.53 7.68 2csqA9 ASN 34 HA -0.00 0.26 0.75 -0.75 4.76 5.02 2csqA9 ASN 34 HB2 -0.00 0.13 -0.16 -0.04 2.88 2.81 2csqA9 ASN 34 HB3 -0.00 -0.05 0.03 -0.04 2.79 2.72 2csqA9 ASN 34 HD21 -0.00 0.07 -0.02 -0.04 7.03 7.04 2csqA9 ASN 34 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.71 2csqA9 PRO 35 HA -0.02 0.21 0.46 -0.51 4.44 4.58 2csqA9 PRO 35 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.24 2csqA9 PRO 35 HB3 -0.01 0.14 0.11 -0.04 2.02 2.22 2csqA9 PRO 35 HG2 -0.01 -0.04 0.11 -0.04 2.03 2.05 2csqA9 PRO 35 HG3 -0.01 0.11 0.08 -0.04 2.03 2.17 2csqA9 PRO 35 HD2 -0.00 0.07 0.24 -0.04 3.68 3.95 2csqA9 PRO 35 HD3 -0.00 0.30 0.08 -0.04 3.65 3.98 2csqA9 ASP 36 H -0.01 0.16 -0.06 -0.55 8.40 7.94 2csqA9 ASP 36 HA -0.01 0.14 0.46 -0.75 4.63 4.46 2csqA9 ASP 36 HB2 -0.01 0.04 0.09 -0.04 2.71 2.80 2csqA9 ASP 36 HB3 -0.01 -0.04 0.08 -0.04 2.70 2.70 2csqA9 ALA 37 H -0.01 0.07 -0.30 -0.55 8.40 7.61 2csqA9 ALA 37 HA -0.02 0.14 0.56 -0.75 4.34 4.26 2csqA9 ALA 37 HB3 -0.02 0.01 0.02 -0.04 1.41 1.39 2csqA9 ALA 38 H -0.02 0.13 -0.62 -0.55 8.40 7.35 2csqA9 ALA 38 HA -0.01 -0.02 0.41 -0.75 4.34 3.96 2csqA9 ALA 38 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 2csqA9 GLU 39 H -0.02 0.22 -0.44 -0.55 8.60 7.81 2csqA9 GLU 39 HA -0.02 0.06 0.35 -0.75 4.29 3.93 2csqA9 GLU 39 HB2 -0.02 0.06 0.10 -0.04 2.09 2.19 2csqA9 GLU 39 HB3 -0.01 0.01 -0.02 -0.04 1.99 1.92 2csqA9 GLU 39 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.35 2csqA9 GLU 39 HG3 -0.02 0.05 0.10 -0.04 2.34 2.43 2csqA9 GLU 40 H -0.03 0.21 -0.37 -0.55 8.60 7.87 2csqA9 GLU 40 HA -0.02 0.05 0.39 -0.75 4.29 3.96 2csqA9 GLU 40 HB2 -0.06 0.15 0.09 -0.04 2.09 2.23 2csqA9 GLU 40 HB3 -0.07 -0.09 0.03 -0.04 1.99 1.81 2csqA9 GLU 40 HG2 -0.03 -0.02 0.05 -0.04 2.34 2.30 2csqA9 GLU 40 HG3 -0.04 -0.04 0.05 -0.04 2.34 2.27 2csqA9 GLU 41 H -0.02 0.36 -0.36 -0.55 8.60 8.03 2csqA9 GLU 41 HA 0.02 -0.10 0.68 -0.75 4.29 4.14 2csqA9 GLU 41 HB2 0.03 0.18 0.18 -0.04 2.09 2.45 2csqA9 GLU 41 HB3 0.26 -0.02 -0.01 -0.04 1.99 2.17 2csqA9 GLU 41 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 2csqA9 GLU 41 HG3 -0.08 -0.03 -0.03 -0.04 2.34 2.16 2csqA9 LEU 42 H 0.22 0.68 0.32 -0.55 8.37 9.05 2csqA9 LEU 42 HA 0.08 0.26 0.83 -0.75 4.35 4.77 2csqA9 LEU 42 HB2 0.16 -0.27 -0.21 -0.04 1.64 1.29 2csqA9 LEU 42 HB3 0.33 -0.03 -0.09 -0.04 1.64 1.81 2csqA9 LEU 42 HG 0.11 -0.02 -0.29 -0.04 1.64 1.39 2csqA9 LEU 42 HD13 0.13 0.01 -0.20 -0.04 0.93 0.83 2csqA9 LEU 42 HD23 0.18 0.01 -0.23 -0.04 0.89 0.81 2csqA9 PRO 43 HA -0.55 0.09 0.50 -0.51 4.44 3.97 2csqA9 PRO 43 HB2 -0.16 -0.01 0.02 -0.04 2.28 2.09 2csqA9 PRO 43 HB3 -0.32 -0.08 0.17 -0.04 2.02 1.75 2csqA9 PRO 43 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 2csqA9 PRO 43 HG3 -0.09 0.01 0.06 -0.04 2.03 1.97 2csqA9 PRO 43 HD2 0.02 0.09 0.23 -0.04 3.68 3.98 2csqA9 PRO 43 HD3 -0.07 0.34 0.08 -0.04 3.65 3.96 2csqA9 PHE 44 H -0.50 0.40 0.34 -0.55 8.34 8.02 2csqA9 PHE 44 HA 0.04 0.09 0.47 -0.75 4.62 4.46 2csqA9 PHE 44 HB2 0.07 -0.05 0.01 -0.04 3.15 3.14 2csqA9 PHE 44 HB3 0.08 0.17 -0.16 -0.04 3.06 3.10 2csqA9 PHE 44 HD2 0.14 0.06 -0.45 -0.04 7.28 6.99 2csqA9 PHE 44 HE2 0.21 0.03 -0.05 -0.04 7.38 7.53 2csqA9 PHE 44 HZ 0.13 -0.07 0.01 -0.04 7.32 7.35 2csqA9 LYS 45 H 0.24 0.18 0.11 -0.55 8.42 8.39 2csqA9 LYS 45 HA 0.15 0.08 0.93 -0.75 4.32 4.73 2csqA9 LYS 45 HB2 0.09 0.03 0.01 -0.04 1.87 1.96 2csqA9 LYS 45 HB3 0.07 0.07 0.04 -0.04 1.79 1.94 2csqA9 LYS 45 HG2 0.04 0.05 -0.03 -0.04 1.46 1.48 2csqA9 LYS 45 HG3 0.05 -0.01 -0.03 -0.04 1.46 1.43 2csqA9 LYS 45 HD2 0.04 -0.03 -0.60 -0.04 1.69 1.07 2csqA9 LYS 45 HD3 0.07 0.01 -0.11 -0.04 1.68 1.61 2csqA9 LYS 45 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 2csqA9 LYS 45 HE3 0.00 -0.00 -0.10 -0.04 2.99 2.85 2csqA9 GLU 46 H 0.11 0.07 0.09 -0.55 8.60 8.32 2csqA9 GLU 46 HA 0.07 0.01 0.08 -0.75 4.29 3.70 2csqA9 GLU 46 HB2 0.08 -0.22 0.06 -0.04 2.09 1.97 2csqA9 GLU 46 HB3 0.03 0.03 0.02 -0.04 1.99 2.03 2csqA9 GLU 46 HG2 -0.07 0.07 -0.17 -0.04 2.34 2.13 2csqA9 GLU 46 HG3 -0.11 -0.04 -0.81 -0.04 2.34 1.33 2csqA9 GLY 47 H -0.03 0.63 0.24 -0.55 8.43 8.73 2csqA9 GLY 47 HA2 -0.04 0.05 0.33 -0.51 4.01 3.84 2csqA9 GLY 47 HA3 -0.02 0.09 0.57 -0.51 4.01 4.15 2csqA9 GLN 48 H 0.01 0.16 -0.01 -0.55 8.47 8.09 2csqA9 GLN 48 HA 0.01 0.14 0.70 -0.75 4.36 4.46 2csqA9 GLN 48 HB2 0.08 -0.04 0.01 -0.04 2.15 2.16 2csqA9 GLN 48 HB3 0.06 0.04 0.09 -0.04 2.02 2.17 2csqA9 GLN 48 HG2 0.01 0.13 -0.25 -0.04 2.40 2.24 2csqA9 GLN 48 HG3 0.05 -0.02 0.08 -0.04 2.39 2.45 2csqA9 GLN 48 HE21 0.20 0.13 0.13 -0.04 6.97 7.38 2csqA9 GLN 48 HE22 0.14 -0.03 0.09 -0.04 7.69 7.85 2csqA9 ILE 49 H -0.01 0.13 0.18 -0.55 8.25 8.01 2csqA9 ILE 49 HA -0.05 0.26 0.89 -0.75 4.18 4.53 2csqA9 ILE 49 HB -0.01 -0.05 0.15 -0.04 1.89 1.94 2csqA9 ILE 49 HG12 -0.02 -0.03 -0.03 -0.04 1.49 1.37 2csqA9 ILE 49 HG13 -0.02 -0.00 0.01 -0.04 1.21 1.16 2csqA9 ILE 49 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 2csqA9 ILE 49 HD13 -0.04 0.02 -0.15 -0.04 0.88 0.67 2csqA9 ILE 50 H -0.06 0.62 0.31 -0.55 8.25 8.57 2csqA9 ILE 50 HA -0.03 0.23 0.99 -0.75 4.18 4.61 2csqA9 ILE 50 HB -0.12 -0.01 0.06 -0.04 1.89 1.78 2csqA9 ILE 50 HG12 -0.05 0.05 -0.27 -0.04 1.49 1.17 2csqA9 ILE 50 HG13 -0.17 -0.09 -0.51 -0.04 1.21 0.39 2csqA9 ILE 50 HG23 -0.02 0.00 -0.39 -0.04 0.93 0.48 2csqA9 ILE 50 HD13 -0.75 -0.01 -0.20 -0.04 0.88 -0.12 2csqA9 LYS 51 H -0.03 0.77 0.32 -0.55 8.42 8.93 2csqA9 LYS 51 HA -0.19 0.17 0.52 -0.75 4.32 4.07 2csqA9 LYS 51 HB2 0.03 0.07 0.30 -0.04 1.87 2.22 2csqA9 LYS 51 HB3 -0.16 -0.01 0.12 -0.04 1.79 1.70 2csqA9 LYS 51 HG2 -0.09 0.07 0.01 -0.04 1.46 1.42 2csqA9 LYS 51 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.39 2csqA9 LYS 51 HD2 0.10 -0.04 0.02 -0.04 1.69 1.73 2csqA9 LYS 51 HD3 0.13 0.01 0.01 -0.04 1.68 1.79 2csqA9 LYS 51 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 2csqA9 LYS 51 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2csqA9 VAL 52 H -0.27 0.81 0.36 -0.55 8.24 8.60 2csqA9 VAL 52 HA -0.19 0.05 0.54 -0.75 4.13 3.78 2csqA9 VAL 52 HB -0.55 0.10 0.09 -0.04 2.12 1.73 2csqA9 VAL 52 HG13 -0.61 -0.03 -0.21 -0.04 0.97 0.08 2csqA9 VAL 52 HG23 -0.36 -0.03 -0.17 -0.04 0.95 0.35 2csqA9 TYR 53 H 0.01 0.44 0.23 -0.55 8.29 8.42 2csqA9 TYR 53 HA -0.05 0.10 0.97 -0.75 4.56 4.83 2csqA9 TYR 53 HB2 -0.01 0.08 0.08 -0.04 3.06 3.17 2csqA9 TYR 53 HB3 -0.01 -0.10 0.12 -0.04 2.98 2.95 2csqA9 TYR 53 HD2 -0.01 0.06 0.00 -0.04 7.15 7.16 2csqA9 TYR 53 HE2 -0.00 -0.00 -0.09 -0.04 6.85 6.71 2csqA9 GLY 54 H 0.14 0.07 0.17 -0.55 8.43 8.27 2csqA9 GLY 54 HA2 0.06 -0.01 0.37 -0.51 4.01 3.92 2csqA9 GLY 54 HA3 0.08 0.03 0.39 -0.51 4.01 3.99 2csqA9 ASP 55 H 0.07 0.02 0.16 -0.55 8.40 8.11 2csqA9 ASP 55 HA 0.19 0.18 0.73 -0.75 4.63 4.97 2csqA9 ASP 55 HB2 0.10 -0.03 0.18 -0.04 2.71 2.91 2csqA9 ASP 55 HB3 0.07 -0.04 0.08 -0.04 2.70 2.77 2csqA9 LYS 56 H 0.11 0.09 0.16 -0.55 8.42 8.22 2csqA9 LYS 56 HA -0.04 0.24 0.91 -0.75 4.32 4.68 2csqA9 LYS 56 HB2 -0.31 -0.06 -0.03 -0.04 1.87 1.44 2csqA9 LYS 56 HB3 -1.10 0.05 -0.09 -0.04 1.79 0.60 2csqA9 LYS 56 HG2 -0.09 -0.05 0.08 -0.04 1.46 1.36 2csqA9 LYS 56 HG3 -0.10 -0.03 0.08 -0.04 1.46 1.38 2csqA9 LYS 56 HD2 -0.34 0.01 -0.09 -0.04 1.69 1.23 2csqA9 LYS 56 HD3 -0.46 0.01 -0.07 -0.04 1.68 1.12 2csqA9 LYS 56 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2csqA9 LYS 56 HE3 -0.08 0.02 -0.03 -0.04 2.99 2.87 2csqA9 ASP 57 H -0.00 0.21 0.24 -0.55 8.40 8.29 2csqA9 ASP 57 HA 0.01 0.19 0.55 -0.75 4.63 4.63 2csqA9 ASP 57 HB2 0.03 0.11 0.14 -0.04 2.71 2.96 2csqA9 ASP 57 HB3 0.04 -0.14 0.07 -0.04 2.70 2.63 2csqA9 ALA 58 H 0.01 0.17 0.17 -0.55 8.40 8.20 2csqA9 ALA 58 HA -0.00 0.14 0.37 -0.75 4.34 4.09 2csqA9 ALA 58 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2csqA9 ASP 59 H 0.04 0.01 -0.23 -0.55 8.40 7.67 2csqA9 ASP 59 HA 0.07 0.09 0.31 -0.75 4.63 4.35 2csqA9 ASP 59 HB2 0.25 -0.08 -0.08 -0.04 2.71 2.76 2csqA9 ASP 59 HB3 0.24 0.06 0.01 -0.04 2.70 2.97 2csqA9 GLY 60 H 0.01 0.33 -0.64 -0.55 8.43 7.58 2csqA9 GLY 60 HA2 -0.15 0.10 0.23 -0.51 4.01 3.67 2csqA9 GLY 60 HA3 -0.15 0.13 0.63 -0.51 4.01 4.11 2csqA9 PHE 61 H 0.07 -0.05 0.01 -0.55 8.34 7.82 2csqA9 PHE 61 HA -0.13 0.21 0.97 -0.75 4.62 4.91 2csqA9 PHE 61 HB2 -0.04 -0.09 -0.05 -0.04 3.15 2.94 2csqA9 PHE 61 HB3 -0.00 -0.04 -0.04 -0.04 3.06 2.93 2csqA9 PHE 61 HD2 -0.00 -0.10 -0.49 -0.04 7.28 6.65 2csqA9 PHE 61 HE2 -0.05 0.04 -0.16 -0.04 7.38 7.17 2csqA9 PHE 61 HZ -0.04 0.01 -0.09 -0.04 7.32 7.16 2csqA9 TYR 62 H 0.24 0.57 0.33 -0.55 8.29 8.87 2csqA9 TYR 62 HA -0.01 0.21 0.96 -0.75 4.56 4.97 2csqA9 TYR 62 HB2 -0.09 0.02 0.05 -0.04 3.06 3.00 2csqA9 TYR 62 HB3 -0.20 0.04 -0.11 -0.04 2.98 2.66 2csqA9 TYR 62 HD2 -0.14 0.06 -0.16 -0.04 7.15 6.87 2csqA9 TYR 62 HE2 -0.01 -0.04 -0.09 -0.04 6.85 6.67 2csqA9 ARG 63 H 0.17 0.25 0.11 -0.55 8.46 8.44 2csqA9 ARG 63 HA 0.12 0.29 0.74 -0.75 4.34 4.73 2csqA9 ARG 63 HB2 0.09 -0.09 0.14 -0.04 1.90 1.99 2csqA9 ARG 63 HB3 0.11 0.00 0.23 -0.04 1.80 2.09 2csqA9 ARG 63 HG2 0.08 0.13 -0.05 -0.04 1.67 1.78 2csqA9 ARG 63 HG3 0.06 -0.03 -0.04 -0.04 1.67 1.62 2csqA9 ARG 63 HD2 0.03 -0.00 -0.05 -0.04 3.22 3.16 2csqA9 ARG 63 HD3 0.05 -0.06 -0.01 -0.04 3.22 3.16 2csqA9 GLY 64 H 0.11 0.33 0.33 -0.55 8.43 8.65 2csqA9 GLY 64 HA2 0.09 0.30 1.00 -0.51 4.01 4.89 2csqA9 GLY 64 HA3 -0.00 -0.06 -0.03 -0.51 4.01 3.40 2csqA9 GLU 65 H 0.06 0.51 0.22 -0.55 8.60 8.84 2csqA9 GLU 65 HA 0.09 0.41 1.18 -0.75 4.29 5.21 2csqA9 GLU 65 HB2 0.15 0.00 -0.01 -0.04 2.09 2.18 2csqA9 GLU 65 HB3 0.17 -0.05 0.14 -0.04 1.99 2.20 2csqA9 GLU 65 HG2 0.07 -0.17 -0.09 -0.04 2.34 2.11 2csqA9 GLU 65 HG3 0.07 0.18 -0.09 -0.04 2.34 2.46 2csqA9 THR 66 H 0.07 0.68 0.34 -0.55 8.28 8.83 2csqA9 THR 66 HA 0.04 0.05 0.68 -0.75 4.39 4.41 2csqA9 THR 66 HB 0.04 0.08 -0.04 -0.04 4.32 4.36 2csqA9 THR 66 HG23 0.13 0.02 -0.18 -0.04 1.22 1.14 2csqA9 CYS 67 H 0.04 0.20 0.20 -0.55 8.50 8.39 2csqA9 CYS 67 HA 0.03 0.03 0.36 -0.75 4.58 4.25 2csqA9 CYS 67 HB2 0.04 -0.03 -0.03 -0.04 2.97 2.91 2csqA9 CYS 67 HB3 0.04 0.18 -0.00 -0.04 2.97 3.15 2csqA9 ALA 68 H 0.04 -0.02 -0.40 -0.55 8.40 7.47 2csqA9 ALA 68 HA 0.03 -0.02 0.23 -0.75 4.34 3.83 2csqA9 ALA 68 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 2csqA9 ARG 69 H 0.05 0.21 -0.17 -0.55 8.46 7.99 2csqA9 ARG 69 HA 0.03 0.17 0.94 -0.75 4.34 4.72 2csqA9 ARG 69 HB2 0.04 0.04 -0.11 -0.04 1.90 1.82 2csqA9 ARG 69 HB3 0.06 0.03 0.04 -0.04 1.80 1.89 2csqA9 ARG 69 HG2 0.04 0.03 -0.12 -0.04 1.67 1.58 2csqA9 ARG 69 HG3 0.03 -0.03 0.11 -0.04 1.67 1.74 2csqA9 ARG 69 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 2csqA9 ARG 69 HD3 0.03 0.01 -0.00 -0.04 3.22 3.22 2csqA9 LEU 70 H 0.04 0.23 0.15 -0.55 8.37 8.24 2csqA9 LEU 70 HA 0.07 0.25 1.05 -0.75 4.35 4.98 2csqA9 LEU 70 HB2 0.03 -0.07 -0.10 -0.04 1.64 1.46 2csqA9 LEU 70 HB3 0.03 -0.00 0.09 -0.04 1.64 1.72 2csqA9 LEU 70 HG 0.05 0.02 -0.11 -0.04 1.64 1.56 2csqA9 LEU 70 HD13 0.09 0.06 -0.13 -0.04 0.93 0.91 2csqA9 LEU 70 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 2csqA9 GLY 71 H 0.09 0.47 0.22 -0.55 8.43 8.66 2csqA9 GLY 71 HA2 0.04 0.18 0.56 -0.51 4.01 4.28 2csqA9 GLY 71 HA3 0.07 0.06 0.07 -0.51 4.01 3.70 2csqA9 LEU 72 H 0.06 0.30 0.41 -0.55 8.37 8.60 2csqA9 LEU 72 HA 0.13 0.17 0.85 -0.75 4.35 4.75 2csqA9 LEU 72 HB2 -0.20 -0.02 0.02 -0.04 1.64 1.40 2csqA9 LEU 72 HB3 -0.12 -0.11 -0.06 -0.04 1.64 1.31 2csqA9 LEU 72 HG -0.06 0.24 -0.10 -0.04 1.64 1.68 2csqA9 LEU 72 HD13 -0.32 -0.03 -0.11 -0.04 0.93 0.44 2csqA9 LEU 72 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.71 2csqA9 ILE 73 H 0.32 0.19 0.20 -0.55 8.25 8.42 2csqA9 ILE 73 HA 0.49 0.27 0.96 -0.75 4.18 5.16 2csqA9 ILE 73 HB 0.19 0.04 0.10 -0.04 1.89 2.17 2csqA9 ILE 73 HG12 0.07 -0.04 -0.17 -0.04 1.49 1.32 2csqA9 ILE 73 HG13 0.51 0.22 -0.22 -0.04 1.21 1.67 2csqA9 ILE 73 HG23 0.14 -0.01 -0.23 -0.04 0.93 0.79 2csqA9 ILE 73 HD13 0.15 -0.01 -0.22 -0.04 0.88 0.75 2csqA9 PRO 74 HA -0.64 0.13 0.51 -0.51 4.44 3.93 2csqA9 PRO 74 HB2 -0.12 -0.13 0.17 -0.04 2.28 2.16 2csqA9 PRO 74 HB3 -0.22 0.10 0.11 -0.04 2.02 1.97 2csqA9 PRO 74 HG2 0.16 -0.07 0.20 -0.04 2.03 2.28 2csqA9 PRO 74 HG3 -0.33 0.10 0.10 -0.04 2.03 1.86 2csqA9 PRO 74 HD2 0.54 0.16 0.21 -0.04 3.68 4.55 2csqA9 PRO 74 HD3 0.13 0.19 0.15 -0.04 3.65 4.08 2csqA9 CYS 75 H -0.30 0.36 0.36 -0.55 8.50 8.38 2csqA9 CYS 75 HA 0.22 0.03 0.18 -0.75 4.58 4.25 2csqA9 CYS 75 HB2 -0.47 -0.03 -0.02 -0.04 2.97 2.40 2csqA9 CYS 75 HB3 -0.24 0.14 0.08 -0.04 2.97 2.90 2csqA9 ASN 76 H -0.12 -0.12 -0.78 -0.55 8.53 6.96 2csqA9 ASN 76 HA 0.01 0.11 0.47 -0.75 4.76 4.60 2csqA9 ASN 76 HB2 -0.07 -0.06 0.01 -0.04 2.88 2.72 2csqA9 ASN 76 HB3 -0.03 0.02 0.02 -0.04 2.79 2.76 2csqA9 ASN 76 HD21 -0.25 -0.12 0.01 -0.04 7.03 6.63 2csqA9 ASN 76 HD22 -0.24 0.09 0.02 -0.04 7.74 7.58 2csqA9 MET 77 H 0.04 0.12 -0.05 -0.55 8.47 8.04 2csqA9 MET 77 HA 0.27 0.06 0.55 -0.75 4.52 4.64 2csqA9 MET 77 HB2 0.25 -0.08 0.23 -0.04 2.15 2.51 2csqA9 MET 77 HB3 0.35 -0.03 0.09 -0.04 2.03 2.39 2csqA9 MET 77 HG2 0.02 -0.11 0.08 -0.04 2.63 2.58 2csqA9 MET 77 HG3 0.02 -0.01 0.08 -0.04 2.56 2.61 2csqA9 MET 77 HE3 0.17 -0.01 0.02 -0.04 2.10 2.24 2csqA9 VAL 78 H 0.16 0.15 0.02 -0.55 8.24 8.01 2csqA9 VAL 78 HA 0.02 -0.01 0.36 -0.75 4.13 3.74 2csqA9 VAL 78 HB 0.21 -0.05 -0.12 -0.04 2.12 2.11 2csqA9 VAL 78 HG13 -0.20 -0.03 -0.18 -0.04 0.97 0.52 2csqA9 VAL 78 HG23 0.25 0.05 -0.31 -0.04 0.95 0.90 2csqA9 SER 79 H -0.02 0.25 0.18 -0.55 8.46 8.33 2csqA9 SER 79 HA -0.06 0.15 0.64 -0.75 4.49 4.46 2csqA9 SER 79 HB2 -0.05 0.18 -0.14 -0.04 3.95 3.90 2csqA9 SER 79 HB3 -0.13 -0.05 -0.03 -0.04 3.93 3.68 2csqA9 GLU 80 H -0.41 0.17 0.09 -0.55 8.60 7.90 2csqA9 GLU 80 HA -1.76 0.05 0.51 -0.75 4.29 2.33 2csqA9 GLU 80 HB2 -0.52 -0.00 0.03 -0.04 2.09 1.55 2csqA9 GLU 80 HB3 -0.29 0.01 0.05 -0.04 1.99 1.73 2csqA9 GLU 80 HG2 -0.21 0.00 -0.55 -0.04 2.34 1.54 2csqA9 GLU 80 HG3 -0.33 0.00 -0.08 -0.04 2.34 1.89 2csqA9 ILE 81 H -0.44 0.32 0.31 -0.55 8.25 7.88 2csqA9 ILE 81 HA -0.17 0.10 0.57 -0.75 4.18 3.93 2csqA9 ILE 81 HB -0.12 -0.08 0.30 -0.04 1.89 1.94 2csqA9 ILE 81 HG12 -0.14 -0.03 0.02 -0.04 1.49 1.30 2csqA9 ILE 81 HG13 -0.22 0.12 0.27 -0.04 1.21 1.34 2csqA9 ILE 81 HG23 -0.08 -0.02 -0.03 -0.04 0.93 0.76 2csqA9 ILE 81 HD13 -0.08 -0.04 -0.15 -0.04 0.88 0.57 2csqA9 GLN 82 H -0.12 0.13 0.18 -0.55 8.47 8.13 2csqA9 GLN 82 HA -0.07 0.19 0.95 -0.75 4.36 4.68 2csqA9 GLN 82 HB2 -0.05 -0.05 0.15 -0.04 2.15 2.16 2csqA9 GLN 82 HB3 -0.04 0.08 0.02 -0.04 2.02 2.05 2csqA9 GLN 82 HG2 -0.04 0.05 0.02 -0.04 2.40 2.39 2csqA9 GLN 82 HG3 -0.06 -0.05 -0.13 -0.04 2.39 2.11 2csqA9 GLN 82 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 2csqA9 GLN 82 HE22 -0.03 -0.01 -0.00 -0.04 7.69 7.61 2csqA9 ALA 83 H -0.05 0.20 0.18 -0.55 8.40 8.19 2csqA9 ALA 83 HA -0.03 0.21 0.87 -0.75 4.34 4.64 2csqA9 ALA 83 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.36 2csqA9 ASP 84 H -0.00 0.16 0.07 -0.55 8.40 8.07 2csqA9 ASP 84 HA -0.01 0.18 0.67 -0.75 4.63 4.72 2csqA9 ASP 84 HB2 0.00 -0.00 0.17 -0.04 2.71 2.84 2csqA9 ASP 84 HB3 0.00 0.02 0.19 -0.04 2.70 2.87 2csqA9 ASP 85 H -0.01 0.39 -0.58 -0.55 8.40 7.65 2csqA9 ASP 85 HA -0.01 0.06 0.42 -0.75 4.63 4.35 2csqA9 ASP 85 HB2 -0.00 0.19 0.00 -0.04 2.71 2.86 2csqA9 ASP 85 HB3 -0.01 -0.07 -0.20 -0.04 2.70 2.37 2csqA9 GLU 86 H -0.01 0.24 0.18 -0.55 8.60 8.47 2csqA9 GLU 86 HA -0.01 0.17 0.70 -0.75 4.29 4.39 2csqA9 GLU 86 HB2 -0.01 0.02 0.09 -0.04 2.09 2.14 2csqA9 GLU 86 HB3 -0.01 0.08 -0.14 -0.04 1.99 1.88 2csqA9 GLU 86 HG2 -0.01 -0.07 -0.05 -0.04 2.34 2.17 2csqA9 GLU 86 HG3 -0.01 0.00 -0.21 -0.04 2.34 2.08 2csqA9 GLU 87 H -0.01 0.27 0.18 -0.55 8.60 8.49 2csqA9 GLU 87 HA -0.01 0.11 0.76 -0.75 4.29 4.39 2csqA9 GLU 87 HB2 -0.01 0.01 0.09 -0.04 2.09 2.15 2csqA9 GLU 87 HB3 -0.01 0.04 -0.14 -0.04 1.99 1.84 2csqA9 GLU 87 HG2 -0.01 -0.04 -0.08 -0.04 2.34 2.17 2csqA9 GLU 87 HG3 -0.01 0.03 -0.06 -0.04 2.34 2.26 2csqA9 MET 88 H -0.01 0.09 0.14 -0.55 8.47 8.15 2csqA9 MET 88 HA -0.01 0.06 0.43 -0.75 4.52 4.25 2csqA9 MET 88 HB2 -0.01 0.06 0.05 -0.04 2.15 2.21 2csqA9 MET 88 HB3 -0.01 0.01 0.11 -0.04 2.03 2.10 2csqA9 MET 88 HG2 -0.01 -0.07 0.10 -0.04 2.63 2.61 2csqA9 MET 88 HG3 -0.01 0.02 -0.17 -0.04 2.56 2.37 2csqA9 MET 88 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 2csqA9 MET 89 H -0.01 0.15 0.20 -0.55 8.47 8.27 2csqA9 MET 89 HA -0.01 0.19 0.95 -0.75 4.52 4.90 2csqA9 MET 89 HB2 -0.01 0.07 0.05 -0.04 2.15 2.22 2csqA9 MET 89 HB3 -0.01 -0.00 0.12 -0.04 2.03 2.10 2csqA9 MET 89 HG2 -0.01 0.03 0.01 -0.04 2.63 2.62 2csqA9 MET 89 HG3 -0.01 -0.14 0.01 -0.04 2.56 2.38 2csqA9 MET 89 HE3 -0.01 0.01 0.00 -0.04 2.10 2.05 2csqA9 ASP 90 H -0.01 0.20 0.05 -0.55 8.40 8.09 2csqA9 ASP 90 HA -0.00 0.24 0.90 -0.75 4.63 5.02 2csqA9 ASP 90 HB2 -0.00 0.02 0.18 -0.04 2.71 2.86 2csqA9 ASP 90 HB3 -0.00 0.02 -0.03 -0.04 2.70 2.64 2csqA9 GLN 91 H -0.01 0.09 -0.25 -0.55 8.47 7.75 2csqA9 GLN 91 HA -0.01 0.04 0.41 -0.75 4.36 4.06 2csqA9 GLN 91 HB2 -0.01 -0.04 0.05 -0.04 2.15 2.11 2csqA9 GLN 91 HB3 -0.01 0.05 -0.09 -0.04 2.02 1.94 2csqA9 GLN 91 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.35 2csqA9 GLN 91 HG3 -0.01 0.07 -0.01 -0.04 2.39 2.40 2csqA9 GLN 91 HE21 -0.01 0.04 0.02 -0.04 6.97 6.98 2csqA9 GLN 91 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 2csqA9 SER 92 H -0.00 0.07 0.13 -0.55 8.46 8.11 2csqA9 SER 92 HA -0.00 -0.00 0.37 -0.75 4.49 4.10 2csqA9 SER 92 HB2 -0.00 -0.06 0.17 -0.04 3.95 4.02 2csqA9 SER 92 HB3 -0.00 0.02 0.18 -0.04 3.93 4.08 2csqA9 GLY 93 H -0.00 0.11 0.30 -0.55 8.43 8.29 2csqA9 GLY 93 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.81 2csqA9 GLY 93 HA3 -0.00 -0.05 0.41 -0.51 4.01 3.86 2csqA9 PRO 94 HA -0.00 0.06 0.44 -0.51 4.44 4.42 2csqA9 PRO 94 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.25 2csqA9 PRO 94 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 2csqA9 PRO 94 HG2 -0.00 0.02 -0.01 -0.04 2.03 1.99 2csqA9 PRO 94 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 2csqA9 PRO 94 HD2 -0.00 0.03 0.17 -0.04 3.68 3.83 2csqA9 PRO 94 HD3 -0.00 0.10 0.17 -0.04 3.65 3.87 2csqA9 SER 95 H -0.00 0.21 0.21 -0.55 8.46 8.33 2csqA9 SER 95 HA -0.00 0.07 0.50 -0.75 4.49 4.30 2csqA9 SER 95 HB2 -0.00 -0.01 -0.13 -0.04 3.95 3.77 2csqA9 SER 95 HB3 -0.00 0.04 0.07 -0.04 3.93 3.99 2csqA9 SER 96 H -0.00 0.15 0.15 -0.55 8.46 8.22 2csqA9 SER 96 HA -0.00 0.18 0.87 -0.75 4.49 4.79 2csqA9 SER 96 HB2 -0.00 -0.00 0.02 -0.04 3.95 3.92 2csqA9 SER 96 HB3 -0.00 0.06 0.01 -0.04 3.93 3.96 2csqA9 GLY 97 H -0.00 0.11 0.07 -0.55 8.43 8.06 2csqA9 GLY 97 HA2 -0.00 0.10 0.15 -0.51 4.01 3.75 2csqA9 GLY 97 HA3 -0.00 0.04 0.20 -0.51 4.01 3.74