============================================================================= 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 -7.097 1.663 7.399 -99.200 -91.000 PHE 24 1.000 -4.143 15.317 6.106 -99.200 -91.000 TYR 26 0.840 4.565 8.164 4.061 -99.200 -91.000 PHE 44 1.000 0.171 6.869 2.090 -99.200 -91.000 TYR 53 0.840 -3.274 -7.206 1.704 -99.200 -91.000 PHE 61 1.000 5.388 3.439 9.875 -99.200 -91.000 TYR 62 0.840 -2.895 -0.208 10.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2csqA13 GLY 1 HA2 -0.01 -0.06 0.13 -0.51 4.01 3.57 2csqA13 GLY 1 HA3 -0.01 -0.07 0.21 -0.51 4.01 3.63 2csqA13 SER 2 H -0.01 0.04 0.08 -0.55 8.46 8.01 2csqA13 SER 2 HA -0.01 0.20 0.72 -0.75 4.49 4.65 2csqA13 SER 2 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.88 2csqA13 SER 2 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.90 2csqA13 SER 3 H -0.01 0.19 0.07 -0.55 8.46 8.16 2csqA13 SER 3 HA -0.02 0.12 0.79 -0.75 4.49 4.62 2csqA13 SER 3 HB2 -0.02 -0.01 0.09 -0.04 3.95 3.97 2csqA13 SER 3 HB3 -0.02 -0.03 -0.00 -0.04 3.93 3.84 2csqA13 GLY 4 H -0.02 0.17 -0.02 -0.55 8.43 8.02 2csqA13 GLY 4 HA2 -0.01 0.10 0.39 -0.51 4.01 3.97 2csqA13 GLY 4 HA3 -0.01 0.07 0.38 -0.51 4.01 3.94 2csqA13 SER 5 H -0.02 0.17 0.01 -0.55 8.46 8.08 2csqA13 SER 5 HA -0.01 0.23 0.93 -0.75 4.49 4.89 2csqA13 SER 5 HB2 -0.02 -0.03 0.02 -0.04 3.95 3.88 2csqA13 SER 5 HB3 -0.02 0.00 0.21 -0.04 3.93 4.08 2csqA13 SER 6 H -0.01 0.28 -0.07 -0.55 8.46 8.11 2csqA13 SER 6 HA -0.01 0.10 0.76 -0.75 4.49 4.58 2csqA13 SER 6 HB2 -0.01 0.02 -0.07 -0.04 3.95 3.85 2csqA13 SER 6 HB3 -0.01 -0.02 -0.06 -0.04 3.93 3.80 2csqA13 GLY 7 H -0.01 0.18 0.05 -0.55 8.43 8.10 2csqA13 GLY 7 HA2 -0.00 0.10 0.47 -0.51 4.01 4.07 2csqA13 GLY 7 HA3 -0.00 -0.02 0.36 -0.51 4.01 3.84 2csqA13 THR 8 H -0.00 0.16 0.11 -0.55 8.28 8.00 2csqA13 THR 8 HA -0.00 0.18 0.85 -0.75 4.39 4.67 2csqA13 THR 8 HB 0.00 0.10 -0.04 -0.04 4.32 4.35 2csqA13 THR 8 HG23 0.00 0.00 -0.19 -0.04 1.22 0.99 2csqA13 ASP 9 H -0.00 0.13 0.08 -0.55 8.40 8.07 2csqA13 ASP 9 HA -0.00 0.10 0.57 -0.75 4.63 4.55 2csqA13 ASP 9 HB2 -0.00 0.03 0.10 -0.04 2.71 2.79 2csqA13 ASP 9 HB3 -0.00 -0.04 0.07 -0.04 2.70 2.68 2csqA13 PRO 10 HA 0.00 0.03 0.43 -0.51 4.44 4.40 2csqA13 PRO 10 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 2csqA13 PRO 10 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2csqA13 PRO 10 HG2 -0.00 0.03 0.11 -0.04 2.03 2.12 2csqA13 PRO 10 HG3 -0.00 0.03 0.10 -0.04 2.03 2.11 2csqA13 PRO 10 HD2 -0.00 0.07 0.24 -0.04 3.68 3.94 2csqA13 PRO 10 HD3 -0.00 0.17 0.23 -0.04 3.65 4.00 2csqA13 GLY 11 H 0.01 0.04 0.17 -0.55 8.43 8.10 2csqA13 GLY 11 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 2csqA13 GLY 11 HA3 0.00 0.13 0.52 -0.51 4.01 4.16 2csqA13 ALA 12 H 0.01 0.19 0.27 -0.55 8.40 8.32 2csqA13 ALA 12 HA 0.01 0.15 0.52 -0.75 4.34 4.26 2csqA13 ALA 12 HB3 0.01 0.02 -0.07 -0.04 1.41 1.32 2csqA13 GLU 13 H 0.01 0.18 0.09 -0.55 8.60 8.33 2csqA13 GLU 13 HA 0.01 0.16 0.55 -0.75 4.29 4.25 2csqA13 GLU 13 HB2 0.00 0.04 0.18 -0.04 2.09 2.27 2csqA13 GLU 13 HB3 0.00 -0.00 0.12 -0.04 1.99 2.07 2csqA13 GLU 13 HG2 0.00 -0.02 0.10 -0.04 2.34 2.38 2csqA13 GLU 13 HG3 0.00 0.02 0.07 -0.04 2.34 2.39 2csqA13 GLU 14 H 0.01 0.51 -0.37 -0.55 8.60 8.20 2csqA13 GLU 14 HA 0.02 0.15 0.77 -0.75 4.29 4.46 2csqA13 GLU 14 HB2 0.04 0.03 0.06 -0.04 2.09 2.19 2csqA13 GLU 14 HB3 0.02 -0.06 -0.08 -0.04 1.99 1.83 2csqA13 GLU 14 HG2 0.02 -0.08 -0.00 -0.04 2.34 2.24 2csqA13 GLU 14 HG3 0.03 0.06 -0.24 -0.04 2.34 2.15 2csqA13 LEU 15 H 0.04 0.08 0.12 -0.55 8.37 8.07 2csqA13 LEU 15 HA 0.04 0.16 0.63 -0.75 4.35 4.43 2csqA13 LEU 15 HB2 0.07 -0.04 0.06 -0.04 1.64 1.69 2csqA13 LEU 15 HB3 0.09 0.09 0.03 -0.04 1.64 1.81 2csqA13 LEU 15 HG 0.01 -0.03 -0.01 -0.04 1.64 1.57 2csqA13 LEU 15 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.88 2csqA13 LEU 15 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 2csqA13 PRO 16 HA 0.03 0.03 0.43 -0.51 4.44 4.42 2csqA13 PRO 16 HB2 0.01 0.01 0.03 -0.04 2.28 2.29 2csqA13 PRO 16 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 2csqA13 PRO 16 HG2 0.05 0.02 0.18 -0.04 2.03 2.23 2csqA13 PRO 16 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 2csqA13 PRO 16 HD2 0.05 0.06 0.23 -0.04 3.68 3.98 2csqA13 PRO 16 HD3 0.03 0.18 0.22 -0.04 3.65 4.04 2csqA13 ALA 17 H -0.01 0.16 0.15 -0.55 8.40 8.16 2csqA13 ALA 17 HA -0.27 0.30 0.99 -0.75 4.34 4.61 2csqA13 ALA 17 HB3 -0.30 -0.00 0.02 -0.04 1.41 1.08 2csqA13 ARG 18 H -0.16 0.28 0.09 -0.55 8.46 8.11 2csqA13 ARG 18 HA -0.01 -0.03 0.41 -0.75 4.34 3.95 2csqA13 ARG 18 HB2 -0.22 0.01 0.12 -0.04 1.90 1.77 2csqA13 ARG 18 HB3 0.18 0.03 -0.02 -0.04 1.80 1.96 2csqA13 ARG 18 HG2 0.02 -0.00 0.02 -0.04 1.67 1.66 2csqA13 ARG 18 HG3 -0.05 -0.01 0.04 -0.04 1.67 1.60 2csqA13 ARG 18 HD2 -0.11 0.07 0.00 -0.04 3.22 3.14 2csqA13 ARG 18 HD3 -0.17 -0.02 -0.03 -0.04 3.22 2.97 2csqA13 ILE 19 H 0.00 0.08 0.28 -0.55 8.25 8.07 2csqA13 ILE 19 HA -0.01 0.10 0.64 -0.75 4.18 4.16 2csqA13 ILE 19 HB -0.05 -0.03 0.19 -0.04 1.89 1.96 2csqA13 ILE 19 HG12 -0.03 0.03 0.19 -0.04 1.49 1.64 2csqA13 ILE 19 HG13 -0.03 -0.03 0.08 -0.04 1.21 1.18 2csqA13 ILE 19 HG23 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2csqA13 ILE 19 HD13 -0.04 -0.00 -0.02 -0.04 0.88 0.77 2csqA13 PHE 20 H 0.08 0.41 0.33 -0.55 8.34 8.60 2csqA13 PHE 20 HA -0.13 0.26 1.09 -0.75 4.62 5.09 2csqA13 PHE 20 HB2 -0.20 0.08 0.10 -0.04 3.15 3.09 2csqA13 PHE 20 HB3 -0.17 -0.06 -0.07 -0.04 3.06 2.72 2csqA13 PHE 20 HD2 -0.15 -0.07 -0.70 -0.04 7.28 6.32 2csqA13 PHE 20 HE2 -0.13 -0.01 -0.17 -0.04 7.38 7.02 2csqA13 PHE 20 HZ -0.19 -0.02 -0.08 -0.04 7.32 6.99 2csqA13 VAL 21 H -0.16 0.33 0.20 -0.55 8.24 8.06 2csqA13 VAL 21 HA -0.08 0.35 0.81 -0.75 4.13 4.45 2csqA13 VAL 21 HB -0.09 -0.05 -0.03 -0.04 2.12 1.92 2csqA13 VAL 21 HG13 -0.12 0.00 -0.17 -0.04 0.97 0.64 2csqA13 VAL 21 HG23 -0.06 0.06 -0.14 -0.04 0.95 0.76 2csqA13 ALA 22 H -0.07 0.37 0.14 -0.55 8.40 8.29 2csqA13 ALA 22 HA -0.02 0.07 0.57 -0.75 4.34 4.21 2csqA13 ALA 22 HB3 0.14 -0.03 0.01 -0.04 1.41 1.49 2csqA13 LEU 23 H -0.01 0.26 -0.02 -0.55 8.37 8.06 2csqA13 LEU 23 HA -0.40 0.11 0.61 -0.75 4.35 3.91 2csqA13 LEU 23 HB2 -0.22 0.15 0.08 -0.04 1.64 1.61 2csqA13 LEU 23 HB3 -0.98 -0.06 0.09 -0.04 1.64 0.65 2csqA13 LEU 23 HG -0.08 0.06 -0.06 -0.04 1.64 1.51 2csqA13 LEU 23 HD13 0.02 0.06 0.02 -0.04 0.93 0.99 2csqA13 LEU 23 HD23 -0.17 -0.04 -0.14 -0.04 0.89 0.49 2csqA13 PHE 24 H 0.09 0.12 -0.14 -0.55 8.34 7.86 2csqA13 PHE 24 HA 0.07 0.06 0.47 -0.75 4.62 4.47 2csqA13 PHE 24 HB2 0.07 0.02 -0.12 -0.04 3.15 3.08 2csqA13 PHE 24 HB3 0.05 -0.03 0.08 -0.04 3.06 3.12 2csqA13 PHE 24 HD2 0.04 -0.07 -0.03 -0.04 7.28 7.18 2csqA13 PHE 24 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 2csqA13 PHE 24 HZ 0.01 -0.03 0.00 -0.04 7.32 7.27 2csqA13 ASP 25 H 0.21 0.12 0.10 -0.55 8.40 8.27 2csqA13 ASP 25 HA 0.14 0.01 0.44 -0.75 4.63 4.46 2csqA13 ASP 25 HB2 0.06 0.04 -0.06 -0.04 2.71 2.71 2csqA13 ASP 25 HB3 0.08 -0.05 0.14 -0.04 2.70 2.83 2csqA13 TYR 26 H -0.01 0.73 0.40 -0.55 8.29 8.85 2csqA13 TYR 26 HA -0.13 0.12 0.96 -0.75 4.56 4.75 2csqA13 TYR 26 HB2 -0.73 0.06 0.06 -0.04 3.06 2.41 2csqA13 TYR 26 HB3 -1.26 -0.12 0.34 -0.04 2.98 1.90 2csqA13 TYR 26 HD2 -0.59 0.08 0.04 -0.04 7.15 6.64 2csqA13 TYR 26 HE2 0.04 0.06 -0.12 -0.04 6.85 6.78 2csqA13 ASP 27 H 0.05 0.23 0.06 -0.55 8.40 8.20 2csqA13 ASP 27 HA -0.27 0.29 1.00 -0.75 4.63 4.89 2csqA13 ASP 27 HB2 -0.04 -0.01 0.20 -0.04 2.71 2.82 2csqA13 ASP 27 HB3 -0.08 -0.07 0.10 -0.04 2.70 2.61 2csqA13 PRO 28 HA -0.13 -0.01 0.40 -0.51 4.44 4.19 2csqA13 PRO 28 HB2 -0.15 0.08 0.02 -0.04 2.28 2.19 2csqA13 PRO 28 HB3 -0.35 0.01 0.01 -0.04 2.02 1.65 2csqA13 PRO 28 HG2 -0.22 0.03 -0.03 -0.04 2.03 1.76 2csqA13 PRO 28 HG3 -0.38 0.21 -0.11 -0.04 2.03 1.70 2csqA13 PRO 28 HD2 -0.36 0.11 0.23 -0.04 3.68 3.61 2csqA13 PRO 28 HD3 -1.11 0.17 -0.16 -0.04 3.65 2.51 2csqA13 LEU 29 H -0.14 -0.00 -0.41 -0.55 8.37 7.27 2csqA13 LEU 29 HA -0.05 0.18 0.56 -0.75 4.35 4.28 2csqA13 LEU 29 HB2 -0.06 -0.04 -0.04 -0.04 1.64 1.46 2csqA13 LEU 29 HB3 -0.04 0.03 0.01 -0.04 1.64 1.60 2csqA13 LEU 29 HG -0.10 -0.06 -0.01 -0.04 1.64 1.43 2csqA13 LEU 29 HD13 -0.05 0.01 -0.03 -0.04 0.93 0.82 2csqA13 LEU 29 HD23 -0.06 0.03 -0.14 -0.04 0.89 0.68 2csqA13 THR 30 H -0.06 -0.09 -0.22 -0.55 8.28 7.37 2csqA13 THR 30 HA -0.02 0.23 0.76 -0.75 4.39 4.61 2csqA13 THR 30 HB -0.01 0.03 -0.01 -0.04 4.32 4.29 2csqA13 THR 30 HG23 -0.02 -0.03 -0.09 -0.04 1.22 1.04 2csqA13 MET 31 H -0.01 0.37 0.17 -0.55 8.47 8.45 2csqA13 MET 31 HA 0.03 0.02 0.38 -0.75 4.52 4.19 2csqA13 MET 31 HB2 0.10 -0.04 0.12 -0.04 2.15 2.30 2csqA13 MET 31 HB3 0.10 -0.02 -0.01 -0.04 2.03 2.07 2csqA13 MET 31 HG2 0.04 0.00 0.06 -0.04 2.63 2.69 2csqA13 MET 31 HG3 0.05 -0.07 0.20 -0.04 2.56 2.69 2csqA13 MET 31 HE3 0.09 0.00 0.09 -0.04 2.10 2.24 2csqA13 SER 32 H 0.05 0.00 -0.07 -0.55 8.46 7.89 2csqA13 SER 32 HA 0.06 -0.00 0.32 -0.75 4.49 4.12 2csqA13 SER 32 HB2 0.06 -0.13 0.13 -0.04 3.95 3.97 2csqA13 SER 32 HB3 0.01 0.25 -0.06 -0.04 3.93 4.09 2csqA13 PRO 33 HA 0.01 0.17 0.42 -0.51 4.44 4.53 2csqA13 PRO 33 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.23 2csqA13 PRO 33 HB3 0.01 0.05 0.11 -0.04 2.02 2.16 2csqA13 PRO 33 HG2 0.02 -0.10 0.13 -0.04 2.03 2.04 2csqA13 PRO 33 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 2csqA13 PRO 33 HD2 0.04 0.04 0.20 -0.04 3.68 3.92 2csqA13 PRO 33 HD3 0.04 0.18 0.18 -0.04 3.65 4.01 2csqA13 ASN 34 H 0.01 0.09 -0.04 -0.55 8.53 8.05 2csqA13 ASN 34 HA -0.00 0.22 0.77 -0.75 4.76 5.00 2csqA13 ASN 34 HB2 0.00 0.04 0.06 -0.04 2.88 2.94 2csqA13 ASN 34 HB3 -0.00 -0.08 0.08 -0.04 2.79 2.75 2csqA13 ASN 34 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.98 2csqA13 ASN 34 HD22 -0.01 0.04 -0.00 -0.04 7.74 7.74 2csqA13 PRO 35 HA -0.02 0.23 0.41 -0.51 4.44 4.55 2csqA13 PRO 35 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.23 2csqA13 PRO 35 HB3 -0.02 0.16 0.11 -0.04 2.02 2.23 2csqA13 PRO 35 HG2 -0.01 -0.14 0.17 -0.04 2.03 2.01 2csqA13 PRO 35 HG3 -0.01 0.11 0.12 -0.04 2.03 2.21 2csqA13 PRO 35 HD2 -0.01 0.00 0.28 -0.04 3.68 3.92 2csqA13 PRO 35 HD3 -0.01 0.43 0.27 -0.04 3.65 4.31 2csqA13 ASP 36 H -0.01 0.17 0.02 -0.55 8.40 8.03 2csqA13 ASP 36 HA -0.02 0.09 0.34 -0.75 4.63 4.30 2csqA13 ASP 36 HB2 -0.01 -0.07 0.09 -0.04 2.71 2.68 2csqA13 ASP 36 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.68 2csqA13 ALA 37 H -0.01 0.05 -0.37 -0.55 8.40 7.53 2csqA13 ALA 37 HA -0.03 0.06 0.39 -0.75 4.34 4.01 2csqA13 ALA 37 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 2csqA13 ALA 38 H -0.02 0.23 -0.41 -0.55 8.40 7.65 2csqA13 ALA 38 HA -0.03 -0.07 0.34 -0.75 4.34 3.82 2csqA13 ALA 38 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.33 2csqA13 GLU 39 H -0.03 0.35 -0.41 -0.55 8.60 7.96 2csqA13 GLU 39 HA -0.03 0.02 0.35 -0.75 4.29 3.87 2csqA13 GLU 39 HB2 -0.02 0.14 0.13 -0.04 2.09 2.30 2csqA13 GLU 39 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.90 2csqA13 GLU 39 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 2csqA13 GLU 39 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.30 2csqA13 GLU 40 H -0.04 0.47 -0.21 -0.55 8.60 8.28 2csqA13 GLU 40 HA -0.03 0.01 0.43 -0.75 4.29 3.94 2csqA13 GLU 40 HB2 -0.09 0.02 0.04 -0.04 2.09 2.02 2csqA13 GLU 40 HB3 -0.07 -0.12 0.08 -0.04 1.99 1.83 2csqA13 GLU 40 HG2 -0.03 -0.03 0.06 -0.04 2.34 2.29 2csqA13 GLU 40 HG3 -0.04 0.14 0.20 -0.04 2.34 2.59 2csqA13 GLU 41 H -0.05 0.42 -0.24 -0.55 8.60 8.19 2csqA13 GLU 41 HA -0.00 -0.12 0.66 -0.75 4.29 4.08 2csqA13 GLU 41 HB2 -0.03 0.17 0.18 -0.04 2.09 2.37 2csqA13 GLU 41 HB3 0.21 -0.03 -0.03 -0.04 1.99 2.09 2csqA13 GLU 41 HG2 -0.00 -0.04 -0.05 -0.04 2.34 2.21 2csqA13 GLU 41 HG3 -0.12 -0.04 -0.08 -0.04 2.34 2.06 2csqA13 LEU 42 H 0.23 0.52 0.27 -0.55 8.37 8.84 2csqA13 LEU 42 HA 0.08 0.26 0.70 -0.75 4.35 4.64 2csqA13 LEU 42 HB2 0.16 -0.23 -0.15 -0.04 1.64 1.38 2csqA13 LEU 42 HB3 0.33 -0.04 -0.12 -0.04 1.64 1.77 2csqA13 LEU 42 HG 0.10 0.00 -0.44 -0.04 1.64 1.27 2csqA13 LEU 42 HD13 0.13 -0.00 -0.26 -0.04 0.93 0.76 2csqA13 LEU 42 HD23 0.16 0.02 -0.24 -0.04 0.89 0.79 2csqA13 PRO 43 HA -0.52 0.01 0.43 -0.51 4.44 3.85 2csqA13 PRO 43 HB2 -0.13 -0.01 0.01 -0.04 2.28 2.11 2csqA13 PRO 43 HB3 -0.31 -0.07 0.13 -0.04 2.02 1.73 2csqA13 PRO 43 HG2 -0.02 -0.01 0.09 -0.04 2.03 2.05 2csqA13 PRO 43 HG3 -0.09 0.01 0.07 -0.04 2.03 1.98 2csqA13 PRO 43 HD2 0.02 0.06 0.25 -0.04 3.68 3.97 2csqA13 PRO 43 HD3 -0.08 0.45 0.19 -0.04 3.65 4.17 2csqA13 PHE 44 H -0.41 0.28 0.33 -0.55 8.34 7.99 2csqA13 PHE 44 HA 0.06 0.08 0.57 -0.75 4.62 4.58 2csqA13 PHE 44 HB2 0.09 -0.01 -0.01 -0.04 3.15 3.17 2csqA13 PHE 44 HB3 0.11 0.14 -0.22 -0.04 3.06 3.04 2csqA13 PHE 44 HD2 0.17 0.16 -0.33 -0.04 7.28 7.25 2csqA13 PHE 44 HE2 0.15 -0.02 -0.01 -0.04 7.38 7.45 2csqA13 PHE 44 HZ -0.06 -0.09 0.02 -0.04 7.32 7.14 2csqA13 LYS 45 H 0.22 0.13 0.11 -0.55 8.42 8.32 2csqA13 LYS 45 HA 0.13 0.06 0.74 -0.75 4.32 4.49 2csqA13 LYS 45 HB2 0.10 0.02 0.07 -0.04 1.87 2.01 2csqA13 LYS 45 HB3 0.08 0.05 0.11 -0.04 1.79 1.99 2csqA13 LYS 45 HG2 0.05 0.05 0.01 -0.04 1.46 1.53 2csqA13 LYS 45 HG3 0.06 -0.02 0.02 -0.04 1.46 1.48 2csqA13 LYS 45 HD2 0.03 0.04 -0.11 -0.04 1.69 1.61 2csqA13 LYS 45 HD3 0.08 -0.17 -0.17 -0.04 1.68 1.37 2csqA13 LYS 45 HE2 0.05 0.05 -0.04 -0.04 2.99 3.00 2csqA13 LYS 45 HE3 0.06 0.00 -0.01 -0.04 2.99 3.00 2csqA13 GLU 46 H 0.10 0.10 0.06 -0.55 8.60 8.31 2csqA13 GLU 46 HA 0.09 0.09 0.24 -0.75 4.29 3.95 2csqA13 GLU 46 HB2 0.08 -0.17 -0.08 -0.04 2.09 1.88 2csqA13 GLU 46 HB3 0.04 0.00 0.01 -0.04 1.99 2.01 2csqA13 GLU 46 HG2 -0.06 0.11 -0.16 -0.04 2.34 2.19 2csqA13 GLU 46 HG3 -0.14 0.07 -0.69 -0.04 2.34 1.54 2csqA13 GLY 47 H -0.02 0.76 0.26 -0.55 8.43 8.88 2csqA13 GLY 47 HA2 -0.04 0.05 0.35 -0.51 4.01 3.86 2csqA13 GLY 47 HA3 -0.01 0.09 0.52 -0.51 4.01 4.10 2csqA13 GLN 48 H 0.05 0.16 -0.61 -0.55 8.47 7.51 2csqA13 GLN 48 HA 0.02 0.06 0.47 -0.75 4.36 4.15 2csqA13 GLN 48 HB2 0.09 -0.06 -0.05 -0.04 2.15 2.08 2csqA13 GLN 48 HB3 0.11 0.13 0.01 -0.04 2.02 2.22 2csqA13 GLN 48 HG2 0.02 0.24 -0.15 -0.04 2.40 2.47 2csqA13 GLN 48 HG3 0.05 -0.05 0.08 -0.04 2.39 2.42 2csqA13 GLN 48 HE21 0.18 0.13 0.10 -0.04 6.97 7.34 2csqA13 GLN 48 HE22 0.12 -0.01 0.06 -0.04 7.69 7.82 2csqA13 ILE 49 H -0.00 0.08 0.19 -0.55 8.25 7.97 2csqA13 ILE 49 HA -0.05 0.20 0.73 -0.75 4.18 4.31 2csqA13 ILE 49 HB -0.01 -0.06 0.12 -0.04 1.89 1.90 2csqA13 ILE 49 HG12 -0.02 0.00 0.04 -0.04 1.49 1.47 2csqA13 ILE 49 HG13 -0.02 -0.02 0.02 -0.04 1.21 1.15 2csqA13 ILE 49 HG23 -0.03 -0.02 -0.04 -0.04 0.93 0.79 2csqA13 ILE 49 HD13 -0.04 0.03 -0.09 -0.04 0.88 0.74 2csqA13 ILE 50 H -0.06 0.35 0.23 -0.55 8.25 8.21 2csqA13 ILE 50 HA -0.04 0.24 0.87 -0.75 4.18 4.50 2csqA13 ILE 50 HB -0.17 0.04 0.05 -0.04 1.89 1.77 2csqA13 ILE 50 HG12 -0.10 0.02 -0.29 -0.04 1.49 1.08 2csqA13 ILE 50 HG13 -0.20 -0.08 -0.86 -0.04 1.21 0.02 2csqA13 ILE 50 HG23 -0.06 -0.01 -0.36 -0.04 0.93 0.46 2csqA13 ILE 50 HD13 -0.95 -0.01 -0.22 -0.04 0.88 -0.34 2csqA13 LYS 51 H -0.04 0.69 0.29 -0.55 8.42 8.80 2csqA13 LYS 51 HA -0.19 0.14 0.55 -0.75 4.32 4.07 2csqA13 LYS 51 HB2 -0.01 -0.03 0.25 -0.04 1.87 2.03 2csqA13 LYS 51 HB3 -0.37 0.04 0.00 -0.04 1.79 1.42 2csqA13 LYS 51 HG2 -0.07 0.04 -0.02 -0.04 1.46 1.37 2csqA13 LYS 51 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.42 2csqA13 LYS 51 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 2csqA13 LYS 51 HD3 0.12 -0.01 0.01 -0.04 1.68 1.75 2csqA13 LYS 51 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 2csqA13 LYS 51 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 2csqA13 VAL 52 H -0.30 0.64 0.28 -0.55 8.24 8.31 2csqA13 VAL 52 HA -0.22 0.05 0.44 -0.75 4.13 3.65 2csqA13 VAL 52 HB -0.54 0.04 0.08 -0.04 2.12 1.65 2csqA13 VAL 52 HG13 -0.53 -0.03 -0.34 -0.04 0.97 0.03 2csqA13 VAL 52 HG23 -0.66 0.02 -0.12 -0.04 0.95 0.15 2csqA13 TYR 53 H 0.00 0.47 0.07 -0.55 8.29 8.29 2csqA13 TYR 53 HA -0.03 0.11 0.96 -0.75 4.56 4.85 2csqA13 TYR 53 HB2 0.00 0.15 0.17 -0.04 3.06 3.34 2csqA13 TYR 53 HB3 -0.00 -0.07 0.02 -0.04 2.98 2.89 2csqA13 TYR 53 HD2 -0.01 0.04 -0.01 -0.04 7.15 7.14 2csqA13 TYR 53 HE2 -0.00 -0.02 -0.13 -0.04 6.85 6.65 2csqA13 GLY 54 H 0.10 0.15 0.16 -0.55 8.43 8.30 2csqA13 GLY 54 HA2 0.07 0.00 0.34 -0.51 4.01 3.92 2csqA13 GLY 54 HA3 0.09 0.13 0.77 -0.51 4.01 4.49 2csqA13 ASP 55 H 0.08 0.16 0.20 -0.55 8.40 8.29 2csqA13 ASP 55 HA 0.20 0.21 0.82 -0.75 4.63 5.11 2csqA13 ASP 55 HB2 0.06 -0.01 -0.12 -0.04 2.71 2.60 2csqA13 ASP 55 HB3 0.05 0.03 -0.04 -0.04 2.70 2.69 2csqA13 LYS 56 H 0.04 0.12 0.13 -0.55 8.42 8.15 2csqA13 LYS 56 HA -0.24 0.35 0.63 -0.75 4.32 4.31 2csqA13 LYS 56 HB2 -0.15 -0.04 0.17 -0.04 1.87 1.81 2csqA13 LYS 56 HB3 -0.20 0.05 0.02 -0.04 1.79 1.62 2csqA13 LYS 56 HG2 -1.06 0.23 -0.13 -0.04 1.46 0.46 2csqA13 LYS 56 HG3 -1.03 -0.03 -0.03 -0.04 1.46 0.34 2csqA13 LYS 56 HD2 -0.28 -0.02 -0.08 -0.04 1.69 1.28 2csqA13 LYS 56 HD3 -0.50 -0.02 -0.17 -0.04 1.68 0.95 2csqA13 LYS 56 HE2 -0.12 0.02 -0.05 -0.04 2.99 2.80 2csqA13 LYS 56 HE3 -0.13 -0.00 -0.04 -0.04 2.99 2.78 2csqA13 ASP 57 H -0.03 0.11 0.32 -0.55 8.40 8.25 2csqA13 ASP 57 HA 0.00 0.20 0.53 -0.75 4.63 4.61 2csqA13 ASP 57 HB2 0.04 -0.10 0.16 -0.04 2.71 2.76 2csqA13 ASP 57 HB3 0.02 -0.10 0.23 -0.04 2.70 2.81 2csqA13 ALA 58 H 0.01 0.16 0.17 -0.55 8.40 8.19 2csqA13 ALA 58 HA 0.00 0.14 0.37 -0.75 4.34 4.09 2csqA13 ALA 58 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 2csqA13 ASP 59 H 0.05 -0.02 -0.26 -0.55 8.40 7.62 2csqA13 ASP 59 HA 0.08 0.12 0.37 -0.75 4.63 4.45 2csqA13 ASP 59 HB2 0.19 -0.11 -0.04 -0.04 2.71 2.71 2csqA13 ASP 59 HB3 0.28 0.06 -0.06 -0.04 2.70 2.94 2csqA13 GLY 60 H 0.03 0.06 -0.45 -0.55 8.43 7.52 2csqA13 GLY 60 HA2 -0.13 0.10 0.23 -0.51 4.01 3.69 2csqA13 GLY 60 HA3 -0.13 0.17 0.65 -0.51 4.01 4.18 2csqA13 PHE 61 H 0.04 -0.07 0.11 -0.55 8.34 7.87 2csqA13 PHE 61 HA -0.13 0.22 0.89 -0.75 4.62 4.85 2csqA13 PHE 61 HB2 -0.03 -0.07 -0.08 -0.04 3.15 2.93 2csqA13 PHE 61 HB3 0.00 -0.11 -0.03 -0.04 3.06 2.87 2csqA13 PHE 61 HD2 0.01 -0.14 -0.63 -0.04 7.28 6.48 2csqA13 PHE 61 HE2 0.01 0.04 -0.16 -0.04 7.38 7.23 2csqA13 PHE 61 HZ 0.03 0.01 -0.10 -0.04 7.32 7.23 2csqA13 TYR 62 H 0.28 0.35 0.20 -0.55 8.29 8.57 2csqA13 TYR 62 HA -0.01 0.19 0.82 -0.75 4.56 4.80 2csqA13 TYR 62 HB2 -0.09 0.11 0.02 -0.04 3.06 3.06 2csqA13 TYR 62 HB3 -0.20 0.01 -0.06 -0.04 2.98 2.68 2csqA13 TYR 62 HD2 -0.15 0.02 -0.20 -0.04 7.15 6.78 2csqA13 TYR 62 HE2 -0.06 -0.02 -0.09 -0.04 6.85 6.65 2csqA13 ARG 63 H 0.15 0.19 0.02 -0.55 8.46 8.27 2csqA13 ARG 63 HA 0.11 0.31 0.67 -0.75 4.34 4.68 2csqA13 ARG 63 HB2 0.09 -0.11 0.20 -0.04 1.90 2.03 2csqA13 ARG 63 HB3 0.11 0.09 0.32 -0.04 1.80 2.27 2csqA13 ARG 63 HG2 0.08 0.09 0.02 -0.04 1.67 1.82 2csqA13 ARG 63 HG3 0.06 -0.03 -0.01 -0.04 1.67 1.64 2csqA13 ARG 63 HD2 0.06 -0.00 0.05 -0.04 3.22 3.29 2csqA13 ARG 63 HD3 0.04 0.00 -0.01 -0.04 3.22 3.21 2csqA13 GLY 64 H 0.11 0.24 0.47 -0.55 8.43 8.70 2csqA13 GLY 64 HA2 0.04 0.25 1.04 -0.51 4.01 4.82 2csqA13 GLY 64 HA3 -0.02 -0.05 0.06 -0.51 4.01 3.49 2csqA13 GLU 65 H 0.03 0.55 0.26 -0.55 8.60 8.89 2csqA13 GLU 65 HA 0.09 0.29 1.07 -0.75 4.29 4.99 2csqA13 GLU 65 HB2 0.16 0.02 0.02 -0.04 2.09 2.25 2csqA13 GLU 65 HB3 0.23 -0.05 0.15 -0.04 1.99 2.28 2csqA13 GLU 65 HG2 0.08 -0.12 -0.22 -0.04 2.34 2.04 2csqA13 GLU 65 HG3 0.07 0.28 0.10 -0.04 2.34 2.75 2csqA13 THR 66 H 0.07 0.58 0.24 -0.55 8.28 8.62 2csqA13 THR 66 HA 0.04 0.03 0.59 -0.75 4.39 4.30 2csqA13 THR 66 HB 0.02 0.10 0.03 -0.04 4.32 4.43 2csqA13 THR 66 HG23 0.12 0.01 -0.23 -0.04 1.22 1.08 2csqA13 CYS 67 H 0.04 0.17 0.17 -0.55 8.50 8.34 2csqA13 CYS 67 HA 0.03 0.01 0.36 -0.75 4.58 4.23 2csqA13 CYS 67 HB2 0.06 0.12 -0.17 -0.04 2.97 2.94 2csqA13 CYS 67 HB3 0.04 0.03 0.18 -0.04 2.97 3.18 2csqA13 ALA 68 H 0.04 -0.01 -0.26 -0.55 8.40 7.62 2csqA13 ALA 68 HA 0.03 -0.03 0.25 -0.75 4.34 3.84 2csqA13 ALA 68 HB3 0.02 -0.00 -0.01 -0.04 1.41 1.38 2csqA13 ARG 69 H 0.05 0.20 -0.18 -0.55 8.46 7.98 2csqA13 ARG 69 HA 0.03 0.14 0.87 -0.75 4.34 4.62 2csqA13 ARG 69 HB2 0.06 0.17 0.00 -0.04 1.90 2.09 2csqA13 ARG 69 HB3 0.05 -0.05 0.04 -0.04 1.80 1.81 2csqA13 ARG 69 HG2 0.03 -0.07 0.07 -0.04 1.67 1.65 2csqA13 ARG 69 HG3 0.03 0.19 -0.30 -0.04 1.67 1.55 2csqA13 ARG 69 HD2 0.05 -0.00 -0.04 -0.04 3.22 3.19 2csqA13 ARG 69 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 2csqA13 LEU 70 H 0.04 0.26 0.17 -0.55 8.37 8.30 2csqA13 LEU 70 HA 0.07 0.21 0.92 -0.75 4.35 4.80 2csqA13 LEU 70 HB2 0.03 -0.06 -0.21 -0.04 1.64 1.36 2csqA13 LEU 70 HB3 0.03 -0.01 0.03 -0.04 1.64 1.65 2csqA13 LEU 70 HG 0.05 0.02 -0.05 -0.04 1.64 1.62 2csqA13 LEU 70 HD13 0.09 0.07 -0.02 -0.04 0.93 1.03 2csqA13 LEU 70 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 2csqA13 GLY 71 H 0.09 0.48 0.23 -0.55 8.43 8.69 2csqA13 GLY 71 HA2 0.03 0.10 0.44 -0.51 4.01 4.08 2csqA13 GLY 71 HA3 0.07 0.10 0.31 -0.51 4.01 3.97 2csqA13 LEU 72 H 0.04 0.42 0.40 -0.55 8.37 8.68 2csqA13 LEU 72 HA 0.12 0.11 0.81 -0.75 4.35 4.64 2csqA13 LEU 72 HB2 -0.33 0.02 -0.00 -0.04 1.64 1.28 2csqA13 LEU 72 HB3 -0.18 -0.12 -0.08 -0.04 1.64 1.21 2csqA13 LEU 72 HG -0.08 0.17 -0.12 -0.04 1.64 1.58 2csqA13 LEU 72 HD13 -0.32 -0.01 -0.11 -0.04 0.93 0.44 2csqA13 LEU 72 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 2csqA13 ILE 73 H 0.31 0.09 0.03 -0.55 8.25 8.12 2csqA13 ILE 73 HA 0.46 0.29 0.96 -0.75 4.18 5.14 2csqA13 ILE 73 HB 0.17 0.07 0.10 -0.04 1.89 2.19 2csqA13 ILE 73 HG12 0.03 -0.00 -0.17 -0.04 1.49 1.30 2csqA13 ILE 73 HG13 0.51 0.20 -0.23 -0.04 1.21 1.64 2csqA13 ILE 73 HG23 0.08 0.02 -0.19 -0.04 0.93 0.80 2csqA13 ILE 73 HD13 0.15 -0.03 -0.17 -0.04 0.88 0.79 2csqA13 PRO 74 HA -0.61 0.14 0.52 -0.51 4.44 3.98 2csqA13 PRO 74 HB2 -0.18 -0.13 0.12 -0.04 2.28 2.05 2csqA13 PRO 74 HB3 -0.29 0.11 0.10 -0.04 2.02 1.90 2csqA13 PRO 74 HG2 -0.11 -0.07 0.19 -0.04 2.03 2.00 2csqA13 PRO 74 HG3 -0.64 0.09 0.09 -0.04 2.03 1.53 2csqA13 PRO 74 HD2 0.18 0.16 0.22 -0.04 3.68 4.20 2csqA13 PRO 74 HD3 0.03 0.21 0.13 -0.04 3.65 3.98 2csqA13 CYS 75 H -0.26 0.31 0.23 -0.55 8.50 8.23 2csqA13 CYS 75 HA 0.23 0.06 0.16 -0.75 4.58 4.27 2csqA13 CYS 75 HB2 -0.26 -0.02 -0.03 -0.04 2.97 2.62 2csqA13 CYS 75 HB3 -0.16 0.04 0.01 -0.04 2.97 2.82 2csqA13 ASN 76 H -0.10 -0.13 -0.78 -0.55 8.53 6.98 2csqA13 ASN 76 HA 0.02 0.12 0.47 -0.75 4.76 4.61 2csqA13 ASN 76 HB2 -0.06 -0.08 0.02 -0.04 2.88 2.72 2csqA13 ASN 76 HB3 -0.02 0.03 -0.01 -0.04 2.79 2.76 2csqA13 ASN 76 HD21 -0.22 -0.12 0.01 -0.04 7.03 6.67 2csqA13 ASN 76 HD22 -0.19 0.08 0.02 -0.04 7.74 7.61 2csqA13 MET 77 H 0.02 0.04 -0.08 -0.55 8.47 7.90 2csqA13 MET 77 HA 0.21 0.04 0.46 -0.75 4.52 4.49 2csqA13 MET 77 HB2 0.19 -0.05 0.21 -0.04 2.15 2.46 2csqA13 MET 77 HB3 0.26 -0.02 0.04 -0.04 2.03 2.27 2csqA13 MET 77 HG2 0.04 0.01 -0.01 -0.04 2.63 2.63 2csqA13 MET 77 HG3 -0.10 -0.07 0.09 -0.04 2.56 2.45 2csqA13 MET 77 HE3 0.18 0.07 -0.17 -0.04 2.10 2.13 2csqA13 VAL 78 H 0.17 0.12 0.00 -0.55 8.24 7.98 2csqA13 VAL 78 HA 0.03 0.00 0.42 -0.75 4.13 3.83 2csqA13 VAL 78 HB 0.14 -0.03 -0.08 -0.04 2.12 2.11 2csqA13 VAL 78 HG13 -0.27 -0.02 -0.16 -0.04 0.97 0.48 2csqA13 VAL 78 HG23 0.19 0.02 -0.34 -0.04 0.95 0.78 2csqA13 SER 79 H -0.00 0.30 0.20 -0.55 8.46 8.42 2csqA13 SER 79 HA -0.02 0.15 0.59 -0.75 4.49 4.46 2csqA13 SER 79 HB2 -0.05 0.16 -0.24 -0.04 3.95 3.77 2csqA13 SER 79 HB3 -0.15 -0.07 -0.08 -0.04 3.93 3.59 2csqA13 GLU 80 H -0.36 0.16 0.13 -0.55 8.60 7.98 2csqA13 GLU 80 HA -1.92 0.14 0.71 -0.75 4.29 2.47 2csqA13 GLU 80 HB2 -0.42 -0.01 0.06 -0.04 2.09 1.68 2csqA13 GLU 80 HB3 -0.26 -0.02 0.11 -0.04 1.99 1.78 2csqA13 GLU 80 HG2 -0.26 0.18 -0.26 -0.04 2.34 1.97 2csqA13 GLU 80 HG3 -0.21 -0.02 0.03 -0.04 2.34 2.10 2csqA13 ILE 81 H -0.47 0.33 0.30 -0.55 8.25 7.86 2csqA13 ILE 81 HA -0.18 0.10 0.73 -0.75 4.18 4.07 2csqA13 ILE 81 HB -0.14 -0.00 0.09 -0.04 1.89 1.80 2csqA13 ILE 81 HG12 -0.19 -0.00 -0.08 -0.04 1.49 1.18 2csqA13 ILE 81 HG13 -0.25 0.24 0.09 -0.04 1.21 1.24 2csqA13 ILE 81 HG23 -0.09 -0.05 0.06 -0.04 0.93 0.80 2csqA13 ILE 81 HD13 -0.10 -0.03 -0.10 -0.04 0.88 0.61 2csqA13 GLN 82 H -0.10 0.10 0.16 -0.55 8.47 8.09 2csqA13 GLN 82 HA -0.07 0.06 0.47 -0.75 4.36 4.06 2csqA13 GLN 82 HB2 -0.04 0.04 0.05 -0.04 2.15 2.15 2csqA13 GLN 82 HB3 -0.06 0.03 0.11 -0.04 2.02 2.06 2csqA13 GLN 82 HG2 -0.06 -0.01 0.07 -0.04 2.40 2.36 2csqA13 GLN 82 HG3 -0.05 -0.02 -0.17 -0.04 2.39 2.11 2csqA13 GLN 82 HE21 -0.04 0.01 0.00 -0.04 6.97 6.90 2csqA13 GLN 82 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.60 2csqA13 ALA 83 H -0.04 0.15 0.20 -0.55 8.40 8.16 2csqA13 ALA 83 HA -0.04 0.16 0.90 -0.75 4.34 4.61 2csqA13 ALA 83 HB3 -0.03 0.01 0.08 -0.04 1.41 1.44 2csqA13 ASP 84 H -0.02 0.17 0.07 -0.55 8.40 8.07 2csqA13 ASP 84 HA -0.02 0.23 0.83 -0.75 4.63 4.92 2csqA13 ASP 84 HB2 -0.02 -0.01 0.01 -0.04 2.71 2.66 2csqA13 ASP 84 HB3 -0.02 0.00 0.20 -0.04 2.70 2.84 2csqA13 ASP 85 H -0.01 0.06 -0.10 -0.55 8.40 7.80 2csqA13 ASP 85 HA -0.01 0.15 0.67 -0.75 4.63 4.69 2csqA13 ASP 85 HB2 -0.01 0.04 0.08 -0.04 2.71 2.79 2csqA13 ASP 85 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 2csqA13 GLU 86 H -0.01 0.10 0.13 -0.55 8.60 8.28 2csqA13 GLU 86 HA -0.01 0.02 0.46 -0.75 4.29 4.02 2csqA13 GLU 86 HB2 -0.00 -0.04 0.19 -0.04 2.09 2.19 2csqA13 GLU 86 HB3 -0.00 0.11 0.02 -0.04 1.99 2.08 2csqA13 GLU 86 HG2 -0.00 -0.00 0.04 -0.04 2.34 2.34 2csqA13 GLU 86 HG3 -0.00 0.01 0.04 -0.04 2.34 2.34 2csqA13 GLU 87 H -0.00 0.08 0.16 -0.55 8.60 8.29 2csqA13 GLU 87 HA -0.00 0.06 0.32 -0.75 4.29 3.92 2csqA13 GLU 87 HB2 -0.00 -0.06 0.13 -0.04 2.09 2.12 2csqA13 GLU 87 HB3 -0.00 0.04 0.12 -0.04 1.99 2.10 2csqA13 GLU 87 HG2 -0.00 -0.07 -0.02 -0.04 2.34 2.20 2csqA13 GLU 87 HG3 -0.00 0.12 -0.39 -0.04 2.34 2.03 2csqA13 MET 88 H -0.00 0.08 0.12 -0.55 8.47 8.12 2csqA13 MET 88 HA -0.00 0.04 0.47 -0.75 4.52 4.27 2csqA13 MET 88 HB2 0.00 -0.04 0.19 -0.04 2.15 2.26 2csqA13 MET 88 HB3 0.00 0.08 0.04 -0.04 2.03 2.11 2csqA13 MET 88 HG2 0.00 0.03 0.06 -0.04 2.63 2.68 2csqA13 MET 88 HG3 0.00 -0.04 0.10 -0.04 2.56 2.57 2csqA13 MET 88 HE3 0.00 0.00 0.01 -0.04 2.10 2.08 2csqA13 MET 89 H -0.00 0.12 0.23 -0.55 8.47 8.27 2csqA13 MET 89 HA -0.00 0.14 0.60 -0.75 4.52 4.51 2csqA13 MET 89 HB2 -0.00 -0.08 0.07 -0.04 2.15 2.10 2csqA13 MET 89 HB3 -0.00 0.08 0.03 -0.04 2.03 2.10 2csqA13 MET 89 HG2 -0.00 0.02 0.06 -0.04 2.63 2.67 2csqA13 MET 89 HG3 -0.00 -0.06 -0.28 -0.04 2.56 2.18 2csqA13 MET 89 HE3 -0.00 -0.00 -0.04 -0.04 2.10 2.02 2csqA13 ASP 90 H -0.00 0.16 0.06 -0.55 8.40 8.07 2csqA13 ASP 90 HA 0.00 0.18 0.78 -0.75 4.63 4.83 2csqA13 ASP 90 HB2 -0.00 0.02 0.07 -0.04 2.71 2.76 2csqA13 ASP 90 HB3 -0.00 0.00 0.24 -0.04 2.70 2.91 2csqA13 GLN 91 H 0.00 0.34 -0.14 -0.55 8.47 8.12 2csqA13 GLN 91 HA 0.00 0.19 0.88 -0.75 4.36 4.67 2csqA13 GLN 91 HB2 -0.00 -0.03 -0.20 -0.04 2.15 1.87 2csqA13 GLN 91 HB3 0.00 -0.00 0.11 -0.04 2.02 2.09 2csqA13 GLN 91 HG2 0.00 0.04 0.01 -0.04 2.40 2.41 2csqA13 GLN 91 HG3 0.00 -0.02 -0.04 -0.04 2.39 2.29 2csqA13 GLN 91 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.89 2csqA13 GLN 91 HE22 0.00 -0.06 -0.18 -0.04 7.69 7.41 2csqA13 SER 92 H 0.00 0.23 0.06 -0.55 8.46 8.21 2csqA13 SER 92 HA 0.00 0.17 0.95 -0.75 4.49 4.86 2csqA13 SER 92 HB2 0.00 0.02 0.01 -0.04 3.95 3.95 2csqA13 SER 92 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 2csqA13 GLY 93 H 0.00 0.02 0.10 -0.55 8.43 8.00 2csqA13 GLY 93 HA2 0.00 0.11 0.47 -0.51 4.01 4.08 2csqA13 GLY 93 HA3 0.00 0.09 0.34 -0.51 4.01 3.93 2csqA13 PRO 94 HA 0.00 0.13 0.38 -0.51 4.44 4.44 2csqA13 PRO 94 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 2csqA13 PRO 94 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2csqA13 PRO 94 HG2 0.00 0.03 0.01 -0.04 2.03 2.03 2csqA13 PRO 94 HG3 0.00 0.08 0.04 -0.04 2.03 2.11 2csqA13 PRO 94 HD2 0.00 -0.05 0.18 -0.04 3.68 3.77 2csqA13 PRO 94 HD3 0.00 0.18 0.08 -0.04 3.65 3.87 2csqA13 SER 95 H 0.00 -0.16 -0.67 -0.55 8.46 7.09 2csqA13 SER 95 HA 0.00 0.02 0.41 -0.75 4.49 4.17 2csqA13 SER 95 HB2 0.00 0.06 -0.01 -0.04 3.95 3.96 2csqA13 SER 95 HB3 0.00 -0.10 0.06 -0.04 3.93 3.86 2csqA13 SER 96 H 0.00 0.12 0.27 -0.55 8.46 8.31 2csqA13 SER 96 HA 0.00 0.14 0.70 -0.75 4.49 4.57 2csqA13 SER 96 HB2 0.00 0.05 0.07 -0.04 3.95 4.03 2csqA13 SER 96 HB3 0.00 -0.01 0.17 -0.04 3.93 4.05 2csqA13 GLY 97 H 0.00 0.19 0.07 -0.55 8.43 8.14 2csqA13 GLY 97 HA2 0.00 0.03 0.18 -0.51 4.01 3.71 2csqA13 GLY 97 HA3 0.00 0.21 0.59 -0.51 4.01 4.30