============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 13 0.840 -11.832 -5.814 -29.644 -99.200 -91.000 PHE 26 1.000 -17.991 8.836 -30.347 -99.200 -91.000 PHE 41 1.000 -20.661 0.829 -30.830 -99.200 -91.000 TYR 43 0.840 -29.856 0.723 -27.035 -99.200 -91.000 HIS 65 0.900 -23.662 -6.211 -35.492 -99.200 -91.000 TYR 67 0.840 -27.061 -6.715 -29.683 -99.200 -91.000 PHE 81 1.000 -22.201 -9.209 -22.682 -99.200 -91.000 TYR 95 0.840 -13.817 1.241 -22.304 -99.200 -91.000 HIS 96 0.900 -18.241 -2.757 -17.082 -99.200 -91.000 TYR 104 0.840 -24.052 -8.552 -9.295 -99.200 -91.000 HIS 111 0.900 -17.188 -14.709 -13.695 -99.200 -91.000 TYR 128 0.840 -14.394 11.273 -15.339 -99.200 -91.000 TYR 130 0.840 -18.548 12.825 -7.842 -99.200 -91.000 TYR 146 0.840 -13.504 -12.948 -7.985 -99.200 -91.000 TYR 197 0.840 -0.653 -1.682 -23.308 -99.200 -91.000 HIS 212 0.900 -3.391 5.175 -11.614 -99.200 -91.000 PHE 217 1.000 -3.769 14.919 -9.034 -99.200 -91.000 HIS 218 0.900 0.267 7.554 -11.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gnsA1 LEU -3 HA 0.00 0.04 0.21 -0.75 4.35 3.85 3gnsA1 LEU -3 HB2 0.00 0.04 0.06 -0.04 1.64 1.69 3gnsA1 LEU -3 HB3 0.00 -0.22 0.11 -0.04 1.64 1.50 3gnsA1 LEU -3 HG 0.00 0.03 -0.10 -0.04 1.64 1.53 3gnsA1 LEU -3 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 3gnsA1 LEU -3 HD23 0.00 0.00 -0.07 -0.04 0.89 0.79 3gnsA1 ALA -2 H 0.00 0.15 0.04 -0.55 8.40 8.06 3gnsA1 ALA -2 HA 0.00 0.22 0.86 -0.75 4.34 4.66 3gnsA1 ALA -2 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 3gnsA1 ALA -1 H 0.01 0.27 -0.28 -0.55 8.40 7.85 3gnsA1 ALA -1 HA 0.01 0.09 0.86 -0.75 4.34 4.55 3gnsA1 ALA -1 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3gnsA1 ALA 0 H 0.01 0.16 -0.35 -0.55 8.40 7.67 3gnsA1 ALA 0 HA 0.01 0.15 0.33 -0.75 4.34 4.08 3gnsA1 ALA 0 HB3 0.01 0.05 -0.02 -0.04 1.41 1.41 3gnsA1 MET 1 H 0.01 0.21 -0.03 -0.55 8.47 8.12 3gnsA1 MET 1 HA 0.01 0.21 0.84 -0.75 4.52 4.82 3gnsA1 MET 1 HB2 0.01 0.04 0.15 -0.04 2.15 2.31 3gnsA1 MET 1 HB3 0.01 0.04 0.16 -0.04 2.03 2.20 3gnsA1 MET 1 HG2 0.02 -0.04 -0.05 -0.04 2.63 2.51 3gnsA1 MET 1 HG3 0.02 0.01 -0.22 -0.04 2.56 2.32 3gnsA1 MET 1 HE3 0.01 -0.00 0.05 -0.04 2.10 2.12 3gnsA1 LEU 2 H 0.01 0.14 -0.54 -0.55 8.37 7.43 3gnsA1 LEU 2 HA 0.00 0.09 0.81 -0.75 4.35 4.50 3gnsA1 LEU 2 HB2 0.01 0.19 0.02 -0.04 1.64 1.82 3gnsA1 LEU 2 HB3 -0.00 -0.01 -0.07 -0.04 1.64 1.52 3gnsA1 LEU 2 HG 0.02 -0.06 -0.05 -0.04 1.64 1.50 3gnsA1 LEU 2 HD13 0.01 0.08 -0.11 -0.04 0.93 0.87 3gnsA1 LEU 2 HD23 0.00 0.01 -0.03 -0.04 0.89 0.84 3gnsA1 ASN 3 H 0.01 0.27 -0.37 -0.55 8.53 7.89 3gnsA1 ASN 3 HA 0.02 0.11 0.29 -0.75 4.76 4.42 3gnsA1 ASN 3 HB2 0.03 0.18 0.40 -0.04 2.88 3.46 3gnsA1 ASN 3 HB3 0.04 -0.18 0.23 -0.04 2.79 2.84 3gnsA1 ASN 3 HD21 0.01 0.01 0.03 -0.04 7.03 7.03 3gnsA1 ASN 3 HD22 0.01 -0.00 0.09 -0.04 7.74 7.80 3gnsA1 LEU 4 H 0.07 0.15 -0.01 -0.55 8.37 8.04 3gnsA1 LEU 4 HA 0.15 -0.02 0.18 -0.75 4.35 3.91 3gnsA1 LEU 4 HB2 0.00 0.33 0.07 -0.04 1.64 2.00 3gnsA1 LEU 4 HB3 -0.01 0.00 -0.07 -0.04 1.64 1.53 3gnsA1 LEU 4 HG -0.03 0.06 -0.24 -0.04 1.64 1.39 3gnsA1 LEU 4 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 3gnsA1 LEU 4 HD23 -0.20 -0.01 -0.16 -0.04 0.89 0.48 3gnsA1 GLU 5 H 0.03 0.17 -0.60 -0.55 8.60 7.66 3gnsA1 GLU 5 HA 0.04 0.22 1.09 -0.75 4.29 4.88 3gnsA1 GLU 5 HB2 0.02 0.12 0.17 -0.04 2.09 2.36 3gnsA1 GLU 5 HB3 0.02 -0.10 0.17 -0.04 1.99 2.03 3gnsA1 GLU 5 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 3gnsA1 GLU 5 HG3 0.02 0.04 0.16 -0.04 2.34 2.52 3gnsA1 ASN 6 H 0.05 0.65 0.04 -0.55 8.53 8.73 3gnsA1 ASN 6 HA 0.03 0.04 0.41 -0.75 4.76 4.50 3gnsA1 ASN 6 HB2 0.02 0.40 0.40 -0.04 2.88 3.66 3gnsA1 ASN 6 HB3 0.01 -0.06 0.13 -0.04 2.79 2.83 3gnsA1 ASN 6 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.91 3gnsA1 ASN 6 HD22 0.01 0.05 -0.05 -0.04 7.74 7.70 3gnsA1 LYS 7 H 0.09 0.06 -0.39 -0.55 8.42 7.63 3gnsA1 LYS 7 HA -0.06 0.11 0.22 -0.75 4.32 3.84 3gnsA1 LYS 7 HB2 0.22 0.00 -0.10 -0.04 1.87 1.94 3gnsA1 LYS 7 HB3 -0.15 -0.01 0.06 -0.04 1.79 1.65 3gnsA1 LYS 7 HG2 0.03 0.05 -0.21 -0.04 1.46 1.29 3gnsA1 LYS 7 HG3 0.10 -0.23 -0.06 -0.04 1.46 1.23 3gnsA1 LYS 7 HD2 -0.03 0.06 -0.00 -0.04 1.69 1.68 3gnsA1 LYS 7 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.62 3gnsA1 LYS 7 HE2 0.03 -0.13 0.04 -0.04 2.99 2.88 3gnsA1 LYS 7 HE3 0.05 0.05 0.02 -0.04 2.99 3.07 3gnsA1 THR 8 H -0.39 0.09 0.19 -0.55 8.28 7.61 3gnsA1 THR 8 HA -0.09 0.43 0.63 -0.75 4.39 4.61 3gnsA1 THR 8 HB -0.20 -0.04 0.14 -0.04 4.32 4.18 3gnsA1 THR 8 HG23 -0.14 -0.02 -0.28 -0.04 1.22 0.75 3gnsA1 TYR 9 H 0.08 0.50 0.31 -0.55 8.29 8.64 3gnsA1 TYR 9 HA -0.03 0.40 1.44 -0.75 4.56 5.61 3gnsA1 TYR 9 HB2 -0.05 -0.03 -0.04 -0.04 3.06 2.90 3gnsA1 TYR 9 HB3 -0.00 -0.10 -0.15 -0.04 2.98 2.68 3gnsA1 TYR 9 HD2 -0.02 0.05 -0.22 -0.04 7.15 6.92 3gnsA1 TYR 9 HE2 -0.02 0.14 -0.31 -0.04 6.85 6.62 3gnsA1 VAL 10 H 0.05 0.56 0.43 -0.55 8.24 8.74 3gnsA1 VAL 10 HA -0.06 0.20 1.15 -0.75 4.13 4.67 3gnsA1 VAL 10 HB 0.14 -0.03 0.17 -0.04 2.12 2.36 3gnsA1 VAL 10 HG13 0.02 -0.04 -0.37 -0.04 0.97 0.54 3gnsA1 VAL 10 HG23 0.00 0.03 -0.13 -0.04 0.95 0.80 3gnsA1 ILE 11 H -0.18 0.73 0.29 -0.55 8.25 8.54 3gnsA1 ILE 11 HA 0.20 0.12 0.91 -0.75 4.18 4.65 3gnsA1 ILE 11 HB 0.03 -0.00 0.22 -0.04 1.89 2.09 3gnsA1 ILE 11 HG12 -0.13 0.02 -0.04 -0.04 1.49 1.30 3gnsA1 ILE 11 HG13 -0.21 0.07 0.02 -0.04 1.21 1.05 3gnsA1 ILE 11 HG23 0.19 -0.02 -0.12 -0.04 0.93 0.95 3gnsA1 ILE 11 HD13 0.03 -0.02 -0.19 -0.04 0.88 0.67 3gnsA1 MET 12 H 0.22 0.54 0.31 -0.55 8.47 9.00 3gnsA1 MET 12 HA 0.19 0.12 1.21 -0.75 4.52 5.28 3gnsA1 MET 12 HB2 0.16 -0.20 0.08 -0.04 2.15 2.15 3gnsA1 MET 12 HB3 0.16 -0.04 0.08 -0.04 2.03 2.18 3gnsA1 MET 12 HG2 0.15 -0.03 -0.17 -0.04 2.63 2.55 3gnsA1 MET 12 HG3 0.19 0.32 0.11 -0.04 2.56 3.15 3gnsA1 MET 12 HE3 0.20 -0.01 -0.08 -0.04 2.10 2.17 3gnsA1 GLY 13 H 0.15 0.56 0.33 -0.55 8.43 8.91 3gnsA1 GLY 13 HA2 0.09 -0.03 0.41 -0.51 4.01 3.97 3gnsA1 GLY 13 HA3 0.08 0.12 0.65 -0.51 4.01 4.35 3gnsA1 ILE 14 H 0.14 0.31 -0.01 -0.55 8.25 8.14 3gnsA1 ILE 14 HA 0.13 -0.02 0.21 -0.75 4.18 3.74 3gnsA1 ILE 14 HB 0.25 0.05 -0.35 -0.04 1.89 1.80 3gnsA1 ILE 14 HG12 0.01 0.03 -0.02 -0.04 1.49 1.47 3gnsA1 ILE 14 HG13 0.07 -0.01 -0.06 -0.04 1.21 1.17 3gnsA1 ILE 14 HG23 0.26 0.01 -0.07 -0.04 0.93 1.09 3gnsA1 ILE 14 HD13 0.40 0.00 -0.33 -0.04 0.88 0.91 3gnsA1 ALA 15 H 0.05 0.30 -0.40 -0.55 8.40 7.80 3gnsA1 ALA 15 HA 0.02 -0.02 0.27 -0.75 4.34 3.86 3gnsA1 ALA 15 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 3gnsA1 ASN 16 H -0.04 -0.08 -0.06 -0.55 8.53 7.80 3gnsA1 ASN 16 HA -0.10 0.23 0.82 -0.75 4.76 4.95 3gnsA1 ASN 16 HB2 -0.08 0.01 0.24 -0.04 2.88 3.02 3gnsA1 ASN 16 HB3 -0.05 0.09 0.02 -0.04 2.79 2.81 3gnsA1 ASN 16 HD21 -0.03 0.05 -0.08 -0.04 7.03 6.92 3gnsA1 ASN 16 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.67 3gnsA1 LYS 17 H -0.11 0.15 0.17 -0.55 8.42 8.08 3gnsA1 LYS 17 HA -0.54 0.20 0.58 -0.75 4.32 3.80 3gnsA1 LYS 17 HB2 -0.30 0.05 -0.01 -0.04 1.87 1.57 3gnsA1 LYS 17 HB3 -0.14 -0.02 0.09 -0.04 1.79 1.68 3gnsA1 LYS 17 HG2 -0.05 -0.01 0.06 -0.04 1.46 1.42 3gnsA1 LYS 17 HG3 -0.21 0.07 0.05 -0.04 1.46 1.33 3gnsA1 LYS 17 HD2 -0.07 -0.04 -0.00 -0.04 1.69 1.54 3gnsA1 LYS 17 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 3gnsA1 LYS 17 HE2 -0.11 -0.01 -0.01 -0.04 2.99 2.83 3gnsA1 LYS 17 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.89 3gnsA1 ARG 18 H -0.05 -0.05 0.02 -0.55 8.46 7.83 3gnsA1 ARG 18 HA 0.07 0.32 0.96 -0.75 4.34 4.94 3gnsA1 ARG 18 HB2 0.00 0.01 0.06 -0.04 1.90 1.93 3gnsA1 ARG 18 HB3 0.00 0.07 -0.01 -0.04 1.80 1.82 3gnsA1 ARG 18 HG2 -0.02 -0.06 0.05 -0.04 1.67 1.60 3gnsA1 ARG 18 HG3 -0.02 -0.12 -0.07 -0.04 1.67 1.42 3gnsA1 ARG 18 HD2 -0.02 -0.18 0.10 -0.04 3.22 3.08 3gnsA1 ARG 18 HD3 -0.01 0.75 0.37 -0.04 3.22 4.29 3gnsA1 SER 19 H 0.01 0.08 -0.29 -0.55 8.46 7.71 3gnsA1 SER 19 HA -0.02 0.10 0.48 -0.75 4.49 4.30 3gnsA1 SER 19 HB2 0.03 0.17 -0.05 -0.04 3.95 4.05 3gnsA1 SER 19 HB3 0.06 0.01 0.08 -0.04 3.93 4.04 3gnsA1 ILE 20 H -0.03 0.25 0.19 -0.55 8.25 8.11 3gnsA1 ILE 20 HA -0.01 0.07 0.37 -0.75 4.18 3.85 3gnsA1 ILE 20 HB 0.03 0.07 0.00 -0.04 1.89 1.95 3gnsA1 ILE 20 HG12 -0.07 -0.02 -0.02 -0.04 1.49 1.33 3gnsA1 ILE 20 HG13 -0.14 0.01 0.10 -0.04 1.21 1.14 3gnsA1 ILE 20 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.71 3gnsA1 ILE 20 HD13 -0.19 0.03 -0.05 -0.04 0.88 0.63 3gnsA1 ALA 21 H 0.09 0.16 -0.30 -0.55 8.40 7.81 3gnsA1 ALA 21 HA -0.13 0.07 0.19 -0.75 4.34 3.72 3gnsA1 ALA 21 HB3 0.22 0.04 -0.24 -0.04 1.41 1.39 3gnsA1 PHE 22 H 0.19 0.10 -0.78 -0.55 8.34 7.29 3gnsA1 PHE 22 HA 0.02 0.16 0.66 -0.75 4.62 4.71 3gnsA1 PHE 22 HB2 -0.01 -0.04 -0.05 -0.04 3.15 3.00 3gnsA1 PHE 22 HB3 -0.02 0.20 -0.15 -0.04 3.06 3.04 3gnsA1 PHE 22 HD2 -0.02 0.04 -0.10 -0.04 7.28 7.17 3gnsA1 PHE 22 HE2 -0.03 0.04 -0.07 -0.04 7.38 7.27 3gnsA1 PHE 22 HZ -0.03 0.08 -0.03 -0.04 7.32 7.30 3gnsA1 GLY 23 H -0.03 0.30 -0.26 -0.55 8.43 7.89 3gnsA1 GLY 23 HA2 -0.28 0.12 0.51 -0.51 4.01 3.85 3gnsA1 GLY 23 HA3 -0.13 -0.16 0.09 -0.51 4.01 3.30 3gnsA1 VAL 24 H -0.20 0.47 -0.05 -0.55 8.24 7.91 3gnsA1 VAL 24 HA -0.23 -0.01 0.27 -0.75 4.13 3.41 3gnsA1 VAL 24 HB -0.44 0.12 0.07 -0.04 2.12 1.82 3gnsA1 VAL 24 HG13 -0.37 0.02 -0.22 -0.04 0.97 0.36 3gnsA1 VAL 24 HG23 -1.19 -0.01 -0.09 -0.04 0.95 -0.38 3gnsA1 ALA 25 H -0.14 0.30 -0.62 -0.55 8.40 7.40 3gnsA1 ALA 25 HA -0.00 0.02 0.18 -0.75 4.34 3.78 3gnsA1 ALA 25 HB3 0.15 0.03 0.03 -0.04 1.41 1.58 3gnsA1 LYS 26 H -0.36 0.34 -0.32 -0.55 8.42 7.53 3gnsA1 LYS 26 HA -0.15 0.04 0.30 -0.75 4.32 3.75 3gnsA1 LYS 26 HB2 -0.27 -0.04 0.02 -0.04 1.87 1.54 3gnsA1 LYS 26 HB3 -0.23 -0.00 -0.02 -0.04 1.79 1.49 3gnsA1 LYS 26 HG2 -1.28 -0.05 0.01 -0.04 1.46 0.11 3gnsA1 LYS 26 HG3 -0.93 0.29 0.19 -0.04 1.46 0.96 3gnsA1 LYS 26 HD2 -0.24 -0.00 -0.03 -0.04 1.69 1.37 3gnsA1 LYS 26 HD3 -0.38 0.01 -0.04 -0.04 1.68 1.24 3gnsA1 LYS 26 HE2 -0.03 0.03 -0.07 -0.04 2.99 2.88 3gnsA1 LYS 26 HE3 -0.25 -0.12 -0.06 -0.04 2.99 2.52 3gnsA1 VAL 27 H -0.17 0.56 -0.04 -0.55 8.24 8.05 3gnsA1 VAL 27 HA -0.08 -0.01 0.33 -0.75 4.13 3.61 3gnsA1 VAL 27 HB -0.12 0.03 0.03 -0.04 2.12 2.02 3gnsA1 VAL 27 HG13 -0.07 0.03 -0.17 -0.04 0.97 0.71 3gnsA1 VAL 27 HG23 -0.08 -0.03 -0.12 -0.04 0.95 0.67 3gnsA1 LEU 28 H -0.12 0.40 -0.20 -0.55 8.37 7.90 3gnsA1 LEU 28 HA -0.10 -0.02 0.33 -0.75 4.35 3.81 3gnsA1 LEU 28 HB2 -0.09 0.12 0.12 -0.04 1.64 1.74 3gnsA1 LEU 28 HB3 -0.08 0.05 -0.05 -0.04 1.64 1.51 3gnsA1 LEU 28 HG -0.17 -0.07 0.01 -0.04 1.64 1.38 3gnsA1 LEU 28 HD13 -0.21 -0.03 -0.15 -0.04 0.93 0.50 3gnsA1 LEU 28 HD23 -0.36 0.00 -0.09 -0.04 0.89 0.40 3gnsA1 ASP 29 H -0.03 1.04 0.16 -0.55 8.40 9.03 3gnsA1 ASP 29 HA 0.03 0.07 0.29 -0.75 4.63 4.26 3gnsA1 ASP 29 HB2 0.07 0.02 0.07 -0.04 2.71 2.82 3gnsA1 ASP 29 HB3 0.00 -0.06 0.09 -0.04 2.70 2.69 3gnsA1 GLN 30 H -0.04 0.64 -0.10 -0.55 8.47 8.43 3gnsA1 GLN 30 HA -0.01 -0.04 0.60 -0.75 4.36 4.16 3gnsA1 GLN 30 HB2 -0.05 0.40 0.22 -0.04 2.15 2.68 3gnsA1 GLN 30 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.01 3gnsA1 GLN 30 HG2 -0.02 -0.02 0.09 -0.04 2.40 2.42 3gnsA1 GLN 30 HG3 -0.03 -0.06 0.02 -0.04 2.39 2.28 3gnsA1 GLN 30 HE21 -0.02 -0.06 -0.01 -0.04 6.97 6.84 3gnsA1 GLN 30 HE22 -0.01 0.02 0.02 -0.04 7.69 7.67 3gnsA1 LEU 31 H -0.03 0.62 0.03 -0.55 8.37 8.45 3gnsA1 LEU 31 HA -0.01 -0.01 0.44 -0.75 4.35 4.01 3gnsA1 LEU 31 HB2 -0.04 0.15 0.17 -0.04 1.64 1.88 3gnsA1 LEU 31 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.56 3gnsA1 LEU 31 HG -0.03 -0.06 -0.04 -0.04 1.64 1.47 3gnsA1 LEU 31 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.82 3gnsA1 LEU 31 HD23 -0.05 0.03 -0.16 -0.04 0.89 0.67 3gnsA1 GLY 32 H 0.01 0.44 -0.47 -0.55 8.43 7.87 3gnsA1 GLY 32 HA2 0.02 -0.00 0.35 -0.51 4.01 3.87 3gnsA1 GLY 32 HA3 0.02 0.10 1.06 -0.51 4.01 4.67 3gnsA1 ALA 33 H 0.02 0.23 -0.13 -0.55 8.40 7.98 3gnsA1 ALA 33 HA 0.11 0.08 0.34 -0.75 4.34 4.11 3gnsA1 ALA 33 HB3 0.12 -0.01 -0.05 -0.04 1.41 1.43 3gnsA1 LYS 34 H 0.06 0.13 0.13 -0.55 8.42 8.18 3gnsA1 LYS 34 HA 0.07 -0.01 0.60 -0.75 4.32 4.23 3gnsA1 LYS 34 HB2 -0.00 0.05 -0.03 -0.04 1.87 1.85 3gnsA1 LYS 34 HB3 0.02 -0.06 0.03 -0.04 1.79 1.74 3gnsA1 LYS 34 HG2 0.04 0.00 0.04 -0.04 1.46 1.50 3gnsA1 LYS 34 HG3 0.07 -0.06 0.09 -0.04 1.46 1.52 3gnsA1 LYS 34 HD2 0.05 -0.01 0.07 -0.04 1.69 1.76 3gnsA1 LYS 34 HD3 0.03 0.11 0.12 -0.04 1.68 1.90 3gnsA1 LYS 34 HE2 0.03 -0.06 0.05 -0.04 2.99 2.98 3gnsA1 LYS 34 HE3 0.03 -0.03 0.07 -0.04 2.99 3.02 3gnsA1 LEU 35 H 0.05 0.24 0.27 -0.55 8.37 8.39 3gnsA1 LEU 35 HA -0.07 0.07 1.10 -0.75 4.35 4.70 3gnsA1 LEU 35 HB2 0.01 -0.04 0.02 -0.04 1.64 1.58 3gnsA1 LEU 35 HB3 -0.73 -0.00 -0.06 -0.04 1.64 0.80 3gnsA1 LEU 35 HG -0.10 -0.12 0.00 -0.04 1.64 1.38 3gnsA1 LEU 35 HD13 0.06 0.17 -0.21 -0.04 0.93 0.92 3gnsA1 LEU 35 HD23 0.20 0.02 0.01 -0.04 0.89 1.08 3gnsA1 VAL 36 H -0.33 0.55 0.50 -0.55 8.24 8.41 3gnsA1 VAL 36 HA 0.01 0.24 0.91 -0.75 4.13 4.52 3gnsA1 VAL 36 HB -0.11 -0.03 -0.11 -0.04 2.12 1.83 3gnsA1 VAL 36 HG13 0.09 -0.01 -0.10 -0.04 0.97 0.91 3gnsA1 VAL 36 HG23 -0.22 0.01 -0.34 -0.04 0.95 0.35 3gnsA1 PHE 37 H 0.21 0.22 0.17 -0.55 8.34 8.39 3gnsA1 PHE 37 HA 0.11 0.26 1.15 -0.75 4.62 5.39 3gnsA1 PHE 37 HB2 0.11 0.20 0.07 -0.04 3.15 3.48 3gnsA1 PHE 37 HB3 0.13 -0.13 -0.14 -0.04 3.06 2.88 3gnsA1 PHE 37 HD2 0.12 0.04 -0.06 -0.04 7.28 7.34 3gnsA1 PHE 37 HE2 0.12 0.01 -0.09 -0.04 7.38 7.38 3gnsA1 PHE 37 HZ 0.10 0.02 -0.08 -0.04 7.32 7.32 3gnsA1 THR 38 H 0.22 0.57 0.27 -0.55 8.28 8.79 3gnsA1 THR 38 HA 0.07 0.35 1.77 -0.75 4.39 5.82 3gnsA1 THR 38 HB -0.03 0.17 0.15 -0.04 4.32 4.56 3gnsA1 THR 38 HG23 -0.05 0.03 -0.30 -0.04 1.22 0.87 3gnsA1 TYR 39 H -0.05 0.39 0.15 -0.55 8.29 8.23 3gnsA1 TYR 39 HA 0.06 0.00 0.79 -0.75 4.56 4.65 3gnsA1 TYR 39 HB2 0.02 -0.05 -0.02 -0.04 3.06 2.96 3gnsA1 TYR 39 HB3 0.03 0.08 -0.08 -0.04 2.98 2.97 3gnsA1 TYR 39 HD2 0.01 -0.05 -0.30 -0.04 7.15 6.77 3gnsA1 TYR 39 HE2 -0.02 0.05 -0.14 -0.04 6.85 6.70 3gnsA1 ARG 40 H 0.18 0.11 0.17 -0.55 8.46 8.37 3gnsA1 ARG 40 HA 0.08 0.65 0.30 -0.75 4.34 4.61 3gnsA1 ARG 40 HB2 0.08 0.02 0.13 -0.04 1.90 2.10 3gnsA1 ARG 40 HB3 0.10 -0.06 0.18 -0.04 1.80 1.98 3gnsA1 ARG 40 HG2 0.06 0.01 0.03 -0.04 1.67 1.73 3gnsA1 ARG 40 HG3 0.07 0.02 -0.13 -0.04 1.67 1.59 3gnsA1 ARG 40 HD2 0.07 -0.06 0.18 -0.04 3.22 3.36 3gnsA1 ARG 40 HD3 0.06 0.05 0.06 -0.04 3.22 3.35 3gnsA1 LYS 41 H 0.21 0.01 -0.15 -0.55 8.42 7.93 3gnsA1 LYS 41 HA 0.11 0.07 0.64 -0.75 4.32 4.39 3gnsA1 LYS 41 HB2 0.06 0.06 0.08 -0.04 1.87 2.03 3gnsA1 LYS 41 HB3 0.07 0.01 -0.61 -0.04 1.79 1.21 3gnsA1 LYS 41 HG2 0.04 -0.08 0.01 -0.04 1.46 1.39 3gnsA1 LYS 41 HG3 0.03 -0.00 -0.14 -0.04 1.46 1.30 3gnsA1 LYS 41 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.65 3gnsA1 LYS 41 HD3 0.03 0.01 -0.02 -0.04 1.68 1.65 3gnsA1 LYS 41 HE2 0.04 0.03 0.01 -0.04 2.99 3.02 3gnsA1 LYS 41 HE3 0.04 0.02 -0.00 -0.04 2.99 3.00 3gnsA1 GLU 42 H 0.11 0.17 0.06 -0.55 8.60 8.39 3gnsA1 GLU 42 HA 0.03 0.08 0.27 -0.75 4.29 3.92 3gnsA1 GLU 42 HB2 -0.02 0.05 -0.03 -0.04 2.09 2.04 3gnsA1 GLU 42 HB3 -0.02 -0.10 0.19 -0.04 1.99 2.02 3gnsA1 GLU 42 HG2 0.02 0.04 -0.05 -0.04 2.34 2.30 3gnsA1 GLU 42 HG3 0.02 -0.03 -0.33 -0.04 2.34 1.95 3gnsA1 ARG 43 H -0.05 0.15 0.11 -0.55 8.46 8.12 3gnsA1 ARG 43 HA -0.10 0.11 0.47 -0.75 4.34 4.07 3gnsA1 ARG 43 HB2 -0.06 0.08 0.12 -0.04 1.90 2.00 3gnsA1 ARG 43 HB3 -0.05 -0.00 0.13 -0.04 1.80 1.84 3gnsA1 ARG 43 HG2 -0.10 -0.06 -0.05 -0.04 1.67 1.41 3gnsA1 ARG 43 HG3 -0.07 0.06 0.00 -0.04 1.67 1.62 3gnsA1 ARG 43 HD2 -0.04 0.02 0.07 -0.04 3.22 3.23 3gnsA1 ARG 43 HD3 -0.06 -0.00 0.11 -0.04 3.22 3.22 3gnsA1 SER 44 H -0.14 0.31 -0.09 -0.55 8.46 8.00 3gnsA1 SER 44 HA -0.13 0.01 0.15 -0.75 4.49 3.77 3gnsA1 SER 44 HB2 -0.11 0.09 0.10 -0.04 3.95 3.99 3gnsA1 SER 44 HB3 -0.08 0.07 0.20 -0.04 3.93 4.08 3gnsA1 ARG 45 H -0.55 0.31 -0.40 -0.55 8.46 7.28 3gnsA1 ARG 45 HA -0.39 -0.00 0.39 -0.75 4.34 3.58 3gnsA1 ARG 45 HB2 -0.44 -0.02 0.09 -0.04 1.90 1.50 3gnsA1 ARG 45 HB3 -1.09 0.06 0.08 -0.04 1.80 0.81 3gnsA1 ARG 45 HG2 -0.22 0.20 -0.05 -0.04 1.67 1.56 3gnsA1 ARG 45 HG3 -0.16 -0.06 -0.27 -0.04 1.67 1.14 3gnsA1 ARG 45 HD2 -0.08 -0.02 -0.02 -0.04 3.22 3.06 3gnsA1 ARG 45 HD3 -0.06 0.00 -0.03 -0.04 3.22 3.10 3gnsA1 LYS 46 H -0.19 -0.32 -1.36 -0.55 8.42 6.00 3gnsA1 LYS 46 HA -0.11 0.22 0.86 -0.75 4.32 4.53 3gnsA1 LYS 46 HB2 -0.11 0.04 -0.07 -0.04 1.87 1.69 3gnsA1 LYS 46 HB3 -0.10 -0.03 -0.07 -0.04 1.79 1.55 3gnsA1 LYS 46 HG2 -0.06 0.00 -0.05 -0.04 1.46 1.31 3gnsA1 LYS 46 HG3 -0.07 0.00 -0.08 -0.04 1.46 1.27 3gnsA1 LYS 46 HD2 -0.06 0.03 -0.01 -0.04 1.69 1.61 3gnsA1 LYS 46 HD3 -0.08 0.04 0.05 -0.04 1.68 1.65 3gnsA1 LYS 46 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 3gnsA1 LYS 46 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.91 3gnsA1 GLU 47 H -0.14 0.28 0.18 -0.55 8.60 8.38 3gnsA1 GLU 47 HA -0.12 0.05 0.12 -0.75 4.29 3.60 3gnsA1 GLU 47 HB2 -0.11 -0.05 0.21 -0.04 2.09 2.09 3gnsA1 GLU 47 HB3 -0.15 0.13 0.16 -0.04 1.99 2.09 3gnsA1 GLU 47 HG2 -0.20 0.02 -0.04 -0.04 2.34 2.09 3gnsA1 GLU 47 HG3 -0.13 0.03 0.10 -0.04 2.34 2.30 3gnsA1 LEU 48 H -0.15 0.36 -0.73 -0.55 8.37 7.30 3gnsA1 LEU 48 HA -0.20 0.01 0.18 -0.75 4.35 3.58 3gnsA1 LEU 48 HB2 -0.15 -0.02 -0.14 -0.04 1.64 1.29 3gnsA1 LEU 48 HB3 -0.14 0.07 -0.19 -0.04 1.64 1.34 3gnsA1 LEU 48 HG -0.02 -0.07 -0.14 -0.04 1.64 1.36 3gnsA1 LEU 48 HD13 -0.24 0.01 -0.10 -0.04 0.93 0.56 3gnsA1 LEU 48 HD23 -0.12 -0.01 -0.23 -0.04 0.89 0.48 3gnsA1 GLU 49 H -0.11 0.44 -0.06 -0.55 8.60 8.33 3gnsA1 GLU 49 HA -0.06 0.04 0.17 -0.75 4.29 3.68 3gnsA1 GLU 49 HB2 -0.07 0.01 0.11 -0.04 2.09 2.10 3gnsA1 GLU 49 HB3 -0.05 0.01 0.06 -0.04 1.99 1.98 3gnsA1 GLU 49 HG2 -0.04 -0.00 0.04 -0.04 2.34 2.29 3gnsA1 GLU 49 HG3 -0.05 -0.05 0.03 -0.04 2.34 2.23 3gnsA1 LYS 50 H -0.10 0.09 -0.96 -0.55 8.42 6.89 3gnsA1 LYS 50 HA -0.06 0.05 0.38 -0.75 4.32 3.95 3gnsA1 LYS 50 HB2 -0.09 0.26 -0.06 -0.04 1.87 1.93 3gnsA1 LYS 50 HB3 -0.10 0.16 0.16 -0.04 1.79 1.96 3gnsA1 LYS 50 HG2 -0.05 -0.01 -0.03 -0.04 1.46 1.32 3gnsA1 LYS 50 HG3 -0.07 -0.09 -0.07 -0.04 1.46 1.19 3gnsA1 LYS 50 HD2 -0.06 -0.06 -0.04 -0.04 1.69 1.48 3gnsA1 LYS 50 HD3 -0.06 0.03 -0.11 -0.04 1.68 1.50 3gnsA1 LYS 50 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.87 3gnsA1 LYS 50 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 3gnsA1 LEU 51 H -0.14 0.69 0.47 -0.55 8.37 8.84 3gnsA1 LEU 51 HA -0.16 -0.03 0.37 -0.75 4.35 3.78 3gnsA1 LEU 51 HB2 -0.23 -0.11 0.04 -0.04 1.64 1.30 3gnsA1 LEU 51 HB3 -0.28 -0.01 -0.09 -0.04 1.64 1.21 3gnsA1 LEU 51 HG -0.26 0.25 -0.06 -0.04 1.64 1.52 3gnsA1 LEU 51 HD13 -0.37 -0.07 -0.27 -0.04 0.93 0.18 3gnsA1 LEU 51 HD23 -0.74 -0.03 -0.01 -0.04 0.89 0.07 3gnsA1 LEU 52 H -0.12 0.76 -0.05 -0.55 8.37 8.41 3gnsA1 LEU 52 HA 0.03 -0.07 0.43 -0.75 4.35 3.99 3gnsA1 LEU 52 HB2 -0.14 -0.10 0.04 -0.04 1.64 1.40 3gnsA1 LEU 52 HB3 -0.05 0.12 -0.06 -0.04 1.64 1.60 3gnsA1 LEU 52 HG 0.08 -0.05 0.05 -0.04 1.64 1.68 3gnsA1 LEU 52 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.84 3gnsA1 LEU 52 HD23 0.04 0.10 -0.03 -0.04 0.89 0.96 3gnsA1 GLU 53 H -0.03 0.70 -0.63 -0.55 8.60 8.10 3gnsA1 GLU 53 HA 0.01 0.10 0.59 -0.75 4.29 4.24 3gnsA1 GLU 53 HB2 -0.02 0.30 0.24 -0.04 2.09 2.57 3gnsA1 GLU 53 HB3 -0.00 -0.13 0.10 -0.04 1.99 1.92 3gnsA1 GLU 53 HG2 -0.02 0.24 0.12 -0.04 2.34 2.64 3gnsA1 GLU 53 HG3 -0.02 -0.13 0.08 -0.04 2.34 2.22 3gnsA1 GLN 54 H 0.05 0.43 -0.16 -0.55 8.47 8.25 3gnsA1 GLN 54 HA 0.04 0.09 0.69 -0.75 4.36 4.43 3gnsA1 GLN 54 HB2 0.18 0.02 0.04 -0.04 2.15 2.36 3gnsA1 GLN 54 HB3 0.09 -0.07 0.03 -0.04 2.02 2.02 3gnsA1 GLN 54 HG2 0.05 -0.03 -0.01 -0.04 2.40 2.37 3gnsA1 GLN 54 HG3 0.05 0.04 0.02 -0.04 2.39 2.46 3gnsA1 GLN 54 HE21 0.30 -0.07 -0.00 -0.04 6.97 7.15 3gnsA1 GLN 54 HE22 0.19 0.02 -0.02 -0.04 7.69 7.84 3gnsA1 LEU 55 H 0.09 0.11 -0.14 -0.55 8.37 7.88 3gnsA1 LEU 55 HA 0.05 0.02 0.62 -0.75 4.35 4.29 3gnsA1 LEU 55 HB2 0.11 0.07 0.02 -0.04 1.64 1.80 3gnsA1 LEU 55 HB3 0.10 0.01 -0.08 -0.04 1.64 1.63 3gnsA1 LEU 55 HG 0.14 -0.04 0.04 -0.04 1.64 1.74 3gnsA1 LEU 55 HD13 0.21 -0.02 -0.09 -0.04 0.93 0.99 3gnsA1 LEU 55 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 3gnsA1 ASN 56 H 0.04 0.15 0.02 -0.55 8.53 8.19 3gnsA1 ASN 56 HA 0.04 0.17 0.68 -0.75 4.76 4.89 3gnsA1 ASN 56 HB2 0.03 0.03 0.25 -0.04 2.88 3.15 3gnsA1 ASN 56 HB3 0.03 -0.02 0.09 -0.04 2.79 2.84 3gnsA1 ASN 56 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.96 3gnsA1 ASN 56 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 3gnsA1 GLN 57 H 0.06 0.52 -0.10 -0.55 8.47 8.41 3gnsA1 GLN 57 HA 0.09 0.15 0.78 -0.75 4.36 4.62 3gnsA1 GLN 57 HB2 0.13 0.02 0.12 -0.04 2.15 2.38 3gnsA1 GLN 57 HB3 0.16 0.09 0.12 -0.04 2.02 2.36 3gnsA1 GLN 57 HG2 0.13 -0.12 -0.44 -0.04 2.40 1.92 3gnsA1 GLN 57 HG3 0.25 -0.07 -0.05 -0.04 2.39 2.48 3gnsA1 GLN 57 HE21 0.08 0.24 -0.12 -0.04 6.97 7.14 3gnsA1 GLN 57 HE22 0.09 -0.05 -0.23 -0.04 7.69 7.46 3gnsA1 PRO 58 HA 0.03 0.07 0.27 -0.51 4.44 4.30 3gnsA1 PRO 58 HB2 0.04 0.01 -0.03 -0.04 2.28 2.25 3gnsA1 PRO 58 HB3 0.02 -0.01 0.08 -0.04 2.02 2.08 3gnsA1 PRO 58 HG2 0.04 0.03 0.04 -0.04 2.03 2.10 3gnsA1 PRO 58 HG3 0.03 0.03 -0.05 -0.04 2.03 2.00 3gnsA1 PRO 58 HD2 0.07 0.05 0.17 -0.04 3.68 3.93 3gnsA1 PRO 58 HD3 0.06 0.30 0.25 -0.04 3.65 4.22 3gnsA1 GLU 59 H 0.08 0.15 -0.14 -0.55 8.60 8.14 3gnsA1 GLU 59 HA -0.05 0.26 0.56 -0.75 4.29 4.31 3gnsA1 GLU 59 HB2 -0.29 -0.04 -0.15 -0.04 2.09 1.57 3gnsA1 GLU 59 HB3 -0.12 0.02 0.13 -0.04 1.99 1.98 3gnsA1 GLU 59 HG2 0.08 -0.13 -0.26 -0.04 2.34 1.99 3gnsA1 GLU 59 HG3 0.24 0.02 -0.05 -0.04 2.34 2.50 3gnsA1 ALA 60 H -0.30 0.22 -0.00 -0.55 8.40 7.77 3gnsA1 ALA 60 HA 0.06 0.24 0.49 -0.75 4.34 4.38 3gnsA1 ALA 60 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.33 3gnsA1 HIS 61 H 0.32 0.30 0.18 -0.55 8.41 8.66 3gnsA1 HIS 61 HA -0.05 0.33 1.46 -0.75 4.63 5.62 3gnsA1 HIS 61 HB2 0.16 -0.08 0.15 -0.04 3.26 3.45 3gnsA1 HIS 61 HB3 0.10 0.02 -0.05 -0.04 3.20 3.22 3gnsA1 HIS 61 HD2 0.09 0.18 -0.07 -0.04 6.97 7.12 3gnsA1 HIS 61 HE1 0.05 0.08 -0.12 -0.04 7.75 7.72 3gnsA1 LEU 62 H -0.24 0.24 0.20 -0.55 8.37 8.03 3gnsA1 LEU 62 HA 0.08 0.39 1.51 -0.75 4.35 5.58 3gnsA1 LEU 62 HB2 0.13 -0.00 -0.03 -0.04 1.64 1.69 3gnsA1 LEU 62 HB3 0.30 -0.10 -0.09 -0.04 1.64 1.71 3gnsA1 LEU 62 HG 0.18 -0.10 -0.13 -0.04 1.64 1.55 3gnsA1 LEU 62 HD13 0.14 -0.01 -0.31 -0.04 0.93 0.71 3gnsA1 LEU 62 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 3gnsA1 TYR 63 H -0.09 0.51 0.34 -0.55 8.29 8.50 3gnsA1 TYR 63 HA -0.23 0.16 0.97 -0.75 4.56 4.71 3gnsA1 TYR 63 HB2 -0.21 -0.05 -0.00 -0.04 3.06 2.76 3gnsA1 TYR 63 HB3 -0.20 0.06 -0.07 -0.04 2.98 2.73 3gnsA1 TYR 63 HD2 -0.08 -0.03 -0.10 -0.04 7.15 6.90 3gnsA1 TYR 63 HE2 -0.01 0.01 -0.14 -0.04 6.85 6.67 3gnsA1 GLN 64 H -0.36 0.17 0.14 -0.55 8.47 7.87 3gnsA1 GLN 64 HA -0.86 0.25 0.74 -0.75 4.36 3.74 3gnsA1 GLN 64 HB2 0.01 -0.01 0.06 -0.04 2.15 2.16 3gnsA1 GLN 64 HB3 -0.05 -0.00 0.15 -0.04 2.02 2.08 3gnsA1 GLN 64 HG2 0.02 0.06 -0.44 -0.04 2.40 2.00 3gnsA1 GLN 64 HG3 0.24 -0.14 -0.29 -0.04 2.39 2.15 3gnsA1 GLN 64 HE21 0.05 0.01 -0.03 -0.04 6.97 6.95 3gnsA1 GLN 64 HE22 0.04 -0.03 -0.13 -0.04 7.69 7.53 3gnsA1 ILE 65 H -0.10 0.59 0.23 -0.55 8.25 8.43 3gnsA1 ILE 65 HA -0.03 0.31 1.10 -0.75 4.18 4.80 3gnsA1 ILE 65 HB -0.03 -0.11 -0.02 -0.04 1.89 1.69 3gnsA1 ILE 65 HG12 -0.10 0.23 -0.07 -0.04 1.49 1.50 3gnsA1 ILE 65 HG13 -0.11 -0.04 -0.72 -0.04 1.21 0.30 3gnsA1 ILE 65 HG23 0.03 -0.02 -0.48 -0.04 0.93 0.41 3gnsA1 ILE 65 HD13 -0.37 -0.02 -0.11 -0.04 0.88 0.34 3gnsA1 ASP 66 H 0.02 0.21 -0.01 -0.55 8.40 8.08 3gnsA1 ASP 66 HA 0.05 0.22 1.12 -0.75 4.63 5.27 3gnsA1 ASP 66 HB2 0.04 0.10 0.17 -0.04 2.71 2.98 3gnsA1 ASP 66 HB3 0.04 -0.07 0.27 -0.04 2.70 2.89 3gnsA1 VAL 67 H 0.07 0.34 -0.27 -0.55 8.24 7.83 3gnsA1 VAL 67 HA 0.06 0.06 0.25 -0.75 4.13 3.75 3gnsA1 VAL 67 HB 0.10 -0.00 -0.20 -0.04 2.12 1.98 3gnsA1 VAL 67 HG13 0.21 0.02 -0.08 -0.04 0.97 1.08 3gnsA1 VAL 67 HG23 0.09 0.01 -0.00 -0.04 0.95 1.01 3gnsA1 GLN 68 H 0.06 0.04 -0.45 -0.55 8.47 7.58 3gnsA1 GLN 68 HA 0.08 0.07 0.38 -0.75 4.36 4.13 3gnsA1 GLN 68 HB2 0.06 -0.03 0.08 -0.04 2.15 2.21 3gnsA1 GLN 68 HB3 0.06 0.01 0.07 -0.04 2.02 2.12 3gnsA1 GLN 68 HG2 0.06 -0.05 0.05 -0.04 2.40 2.42 3gnsA1 GLN 68 HG3 0.06 0.00 0.06 -0.04 2.39 2.47 3gnsA1 GLN 68 HE21 0.08 0.00 0.18 -0.04 6.97 7.19 3gnsA1 GLN 68 HE22 0.06 -0.09 0.10 -0.04 7.69 7.72 3gnsA1 SER 69 H 0.04 0.74 -0.43 -0.55 8.46 8.27 3gnsA1 SER 69 HA 0.06 0.11 0.43 -0.75 4.49 4.34 3gnsA1 SER 69 HB2 0.05 -0.00 -0.06 -0.04 3.95 3.89 3gnsA1 SER 69 HB3 0.04 0.10 0.23 -0.04 3.93 4.25 3gnsA1 ASP 70 H 0.06 0.24 0.18 -0.55 8.40 8.33 3gnsA1 ASP 70 HA -0.01 0.09 0.05 -0.75 4.63 4.02 3gnsA1 ASP 70 HB2 0.05 0.01 0.07 -0.04 2.71 2.80 3gnsA1 ASP 70 HB3 0.01 0.04 -0.01 -0.04 2.70 2.70 3gnsA1 GLU 71 H 0.03 0.20 0.00 -0.55 8.60 8.29 3gnsA1 GLU 71 HA 0.02 0.14 0.68 -0.75 4.29 4.38 3gnsA1 GLU 71 HB2 0.02 0.03 0.11 -0.04 2.09 2.21 3gnsA1 GLU 71 HB3 0.02 0.03 0.13 -0.04 1.99 2.13 3gnsA1 GLU 71 HG2 0.02 -0.00 -0.10 -0.04 2.34 2.22 3gnsA1 GLU 71 HG3 0.02 0.01 0.00 -0.04 2.34 2.34 3gnsA1 GLU 72 H 0.03 0.06 -0.29 -0.55 8.60 7.85 3gnsA1 GLU 72 HA 0.01 0.07 0.20 -0.75 4.29 3.81 3gnsA1 GLU 72 HB2 0.03 0.52 0.23 -0.04 2.09 2.82 3gnsA1 GLU 72 HB3 0.02 -0.23 0.07 -0.04 1.99 1.80 3gnsA1 GLU 72 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 3gnsA1 GLU 72 HG3 0.03 -0.02 0.05 -0.04 2.34 2.35 3gnsA1 VAL 73 H 0.03 0.16 -0.35 -0.55 8.24 7.53 3gnsA1 VAL 73 HA 0.07 0.20 1.11 -0.75 4.13 4.76 3gnsA1 VAL 73 HB 0.17 -0.04 -0.05 -0.04 2.12 2.16 3gnsA1 VAL 73 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.77 3gnsA1 VAL 73 HG23 0.10 0.01 -0.14 -0.04 0.95 0.88 3gnsA1 ILE 74 H 0.04 0.53 0.01 -0.55 8.25 8.28 3gnsA1 ILE 74 HA 0.08 0.07 0.51 -0.75 4.18 4.08 3gnsA1 ILE 74 HB 0.02 -0.03 0.17 -0.04 1.89 2.01 3gnsA1 ILE 74 HG12 0.00 -0.00 0.03 -0.04 1.49 1.48 3gnsA1 ILE 74 HG13 0.01 0.26 0.14 -0.04 1.21 1.58 3gnsA1 ILE 74 HG23 0.01 0.01 -0.01 -0.04 0.93 0.89 3gnsA1 ILE 74 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 3gnsA1 ASN 75 H 0.02 0.94 0.01 -0.55 8.53 8.95 3gnsA1 ASN 75 HA -0.00 0.09 0.64 -0.75 4.76 4.73 3gnsA1 ASN 75 HB2 -0.00 0.04 -0.06 -0.04 2.88 2.83 3gnsA1 ASN 75 HB3 -0.00 -0.01 0.11 -0.04 2.79 2.85 3gnsA1 ASN 75 HD21 0.01 -0.08 -0.01 -0.04 7.03 6.91 3gnsA1 ASN 75 HD22 0.01 0.09 -0.12 -0.04 7.74 7.68 3gnsA1 GLY 76 H -0.02 0.23 -0.62 -0.55 8.43 7.48 3gnsA1 GLY 76 HA2 -0.19 0.08 0.75 -0.51 4.01 4.13 3gnsA1 GLY 76 HA3 -0.25 0.07 0.29 -0.51 4.01 3.60 3gnsA1 PHE 77 H 0.09 0.57 -0.05 -0.55 8.34 8.40 3gnsA1 PHE 77 HA -0.18 0.04 0.16 -0.75 4.62 3.88 3gnsA1 PHE 77 HB2 -0.08 0.05 0.07 -0.04 3.15 3.14 3gnsA1 PHE 77 HB3 -0.09 0.10 -0.09 -0.04 3.06 2.94 3gnsA1 PHE 77 HD2 -0.09 0.20 -0.03 -0.04 7.28 7.32 3gnsA1 PHE 77 HE2 -0.07 -0.05 -0.08 -0.04 7.38 7.14 3gnsA1 PHE 77 HZ -0.05 -0.05 -0.11 -0.04 7.32 7.06 3gnsA1 GLU 78 H 0.02 0.55 -0.03 -0.55 8.60 8.59 3gnsA1 GLU 78 HA -0.01 0.13 0.38 -0.75 4.29 4.04 3gnsA1 GLU 78 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.02 3gnsA1 GLU 78 HB3 -0.00 0.04 0.06 -0.04 1.99 2.05 3gnsA1 GLU 78 HG2 0.01 0.05 0.07 -0.04 2.34 2.44 3gnsA1 GLU 78 HG3 -0.00 -0.03 0.10 -0.04 2.34 2.36 3gnsA1 GLN 79 H -0.07 0.19 -0.35 -0.55 8.47 7.68 3gnsA1 GLN 79 HA -0.04 -0.01 0.50 -0.75 4.36 4.06 3gnsA1 GLN 79 HB2 -0.07 0.40 0.28 -0.04 2.15 2.73 3gnsA1 GLN 79 HB3 -0.28 0.27 0.20 -0.04 2.02 2.17 3gnsA1 GLN 79 HG2 0.12 -0.05 0.05 -0.04 2.40 2.48 3gnsA1 GLN 79 HG3 0.08 -0.05 -0.10 -0.04 2.39 2.29 3gnsA1 GLN 79 HE21 0.04 -0.03 0.02 -0.04 6.97 6.97 3gnsA1 GLN 79 HE22 0.07 -0.02 0.03 -0.04 7.69 7.73 3gnsA1 ILE 80 H -0.31 0.49 -0.28 -0.55 8.25 7.60 3gnsA1 ILE 80 HA -0.45 -0.06 0.00 -0.75 4.18 2.91 3gnsA1 ILE 80 HB -0.24 0.22 0.02 -0.04 1.89 1.84 3gnsA1 ILE 80 HG12 -0.67 -0.09 -0.13 -0.04 1.49 0.56 3gnsA1 ILE 80 HG13 -1.11 0.07 -0.08 -0.04 1.21 0.05 3gnsA1 ILE 80 HG23 -0.17 -0.02 -0.33 -0.04 0.93 0.38 3gnsA1 ILE 80 HD13 -0.69 -0.05 -0.26 -0.04 0.88 -0.16 3gnsA1 GLY 81 H -0.10 0.31 -0.48 -0.55 8.43 7.62 3gnsA1 GLY 81 HA2 -0.05 0.25 0.48 -0.51 4.01 4.18 3gnsA1 GLY 81 HA3 -0.03 0.02 0.27 -0.51 4.01 3.76 3gnsA1 LYS 82 H -0.04 0.60 -0.15 -0.55 8.42 8.28 3gnsA1 LYS 82 HA -0.01 0.01 0.57 -0.75 4.32 4.13 3gnsA1 LYS 82 HB2 -0.01 0.24 0.34 -0.04 1.87 2.39 3gnsA1 LYS 82 HB3 0.01 -0.09 0.02 -0.04 1.79 1.70 3gnsA1 LYS 82 HG2 -0.00 -0.08 0.02 -0.04 1.46 1.36 3gnsA1 LYS 82 HG3 -0.01 0.13 0.08 -0.04 1.46 1.61 3gnsA1 LYS 82 HD2 -0.01 -0.06 -0.20 -0.04 1.69 1.39 3gnsA1 LYS 82 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 3gnsA1 LYS 82 HE2 -0.00 0.02 -0.08 -0.04 2.99 2.88 3gnsA1 LYS 82 HE3 -0.00 -0.09 -0.14 -0.04 2.99 2.72 3gnsA1 ASP 83 H 0.00 0.60 -0.00 -0.55 8.40 8.45 3gnsA1 ASP 83 HA 0.07 -0.03 0.36 -0.75 4.63 4.27 3gnsA1 ASP 83 HB2 0.12 -0.02 0.09 -0.04 2.71 2.87 3gnsA1 ASP 83 HB3 0.23 -0.07 0.01 -0.04 2.70 2.82 3gnsA1 VAL 84 H -0.02 0.77 0.08 -0.55 8.24 8.53 3gnsA1 VAL 84 HA 0.04 0.32 1.45 -0.75 4.13 5.18 3gnsA1 VAL 84 HB -0.10 0.00 -0.32 -0.04 2.12 1.66 3gnsA1 VAL 84 HG13 -0.00 -0.03 -0.04 -0.04 0.97 0.86 3gnsA1 VAL 84 HG23 -0.19 -0.03 -0.17 -0.04 0.95 0.52 3gnsA1 GLY 85 H -0.05 0.24 0.15 -0.55 8.43 8.23 3gnsA1 GLY 85 HA2 -0.03 0.18 0.25 -0.51 4.01 3.91 3gnsA1 GLY 85 HA3 -0.03 0.19 0.82 -0.51 4.01 4.48 3gnsA1 ASN 86 H -0.05 0.12 0.22 -0.55 8.53 8.27 3gnsA1 ASN 86 HA -0.05 0.18 1.04 -0.75 4.76 5.17 3gnsA1 ASN 86 HB2 -0.05 -0.10 0.17 -0.04 2.88 2.86 3gnsA1 ASN 86 HB3 -0.06 0.23 0.14 -0.04 2.79 3.06 3gnsA1 ASN 86 HD21 -0.03 -0.04 0.02 -0.04 7.03 6.94 3gnsA1 ASN 86 HD22 -0.03 -0.03 0.05 -0.04 7.74 7.68 3gnsA1 ILE 87 H -0.07 0.16 0.19 -0.55 8.25 7.98 3gnsA1 ILE 87 HA -0.17 0.11 0.76 -0.75 4.18 4.13 3gnsA1 ILE 87 HB -0.17 -0.01 0.15 -0.04 1.89 1.83 3gnsA1 ILE 87 HG12 -0.05 0.05 -0.03 -0.04 1.49 1.41 3gnsA1 ILE 87 HG13 -0.08 0.02 -0.37 -0.04 1.21 0.74 3gnsA1 ILE 87 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 3gnsA1 ILE 87 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 3gnsA1 ASP 88 H -0.43 0.39 0.35 -0.55 8.40 8.16 3gnsA1 ASP 88 HA -0.14 0.29 0.82 -0.75 4.63 4.85 3gnsA1 ASP 88 HB2 -0.48 -0.03 0.01 -0.04 2.71 2.17 3gnsA1 ASP 88 HB3 -0.10 0.07 0.18 -0.04 2.70 2.81 3gnsA1 GLY 89 H -0.37 0.32 0.34 -0.55 8.43 8.17 3gnsA1 GLY 89 HA2 0.00 0.02 0.18 -0.51 4.01 3.70 3gnsA1 GLY 89 HA3 0.20 0.23 0.73 -0.51 4.01 4.65 3gnsA1 VAL 90 H 0.07 0.38 0.29 -0.55 8.24 8.43 3gnsA1 VAL 90 HA 0.15 0.03 1.00 -0.75 4.13 4.56 3gnsA1 VAL 90 HB 0.15 -0.03 0.10 -0.04 2.12 2.30 3gnsA1 VAL 90 HG13 -0.04 -0.00 -0.03 -0.04 0.97 0.86 3gnsA1 VAL 90 HG23 0.09 0.01 -0.27 -0.04 0.95 0.74 3gnsA1 TYR 91 H 0.24 0.18 0.02 -0.55 8.29 8.17 3gnsA1 TYR 91 HA 0.06 0.07 0.85 -0.75 4.56 4.79 3gnsA1 TYR 91 HB2 0.02 0.06 0.02 -0.04 3.06 3.12 3gnsA1 TYR 91 HB3 0.06 -0.08 0.15 -0.04 2.98 3.06 3gnsA1 TYR 91 HD2 0.04 0.03 -0.10 -0.04 7.15 7.08 3gnsA1 TYR 91 HE2 0.02 -0.04 -0.17 -0.04 6.85 6.62 3gnsA1 HIS 92 H -0.22 0.88 0.39 -0.55 8.41 8.91 3gnsA1 HIS 92 HA -0.11 0.23 1.34 -0.75 4.63 5.33 3gnsA1 HIS 92 HB2 -0.05 0.07 -0.14 -0.04 3.26 3.10 3gnsA1 HIS 92 HB3 -0.14 0.13 0.19 -0.04 3.20 3.34 3gnsA1 HIS 92 HD2 0.02 -0.01 -0.11 -0.04 6.97 6.83 3gnsA1 HIS 92 HE1 -0.02 0.07 -0.08 -0.04 7.75 7.67 3gnsA1 SER 93 H -0.28 0.16 0.05 -0.55 8.46 7.85 3gnsA1 SER 93 HA -0.24 0.02 0.17 -0.75 4.49 3.68 3gnsA1 SER 93 HB2 0.02 0.30 0.22 -0.04 3.95 4.44 3gnsA1 SER 93 HB3 -0.03 -0.05 0.32 -0.04 3.93 4.13 3gnsA1 ILE 94 H -0.36 0.32 0.39 -0.55 8.25 8.05 3gnsA1 ILE 94 HA -0.15 0.05 0.42 -0.75 4.18 3.75 3gnsA1 ILE 94 HB 0.01 0.08 -0.01 -0.04 1.89 1.93 3gnsA1 ILE 94 HG12 0.01 0.00 -0.04 -0.04 1.49 1.42 3gnsA1 ILE 94 HG13 0.03 -0.10 -0.08 -0.04 1.21 1.01 3gnsA1 ILE 94 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.81 3gnsA1 ILE 94 HD13 0.07 0.03 -0.12 -0.04 0.88 0.81 3gnsA1 GLN 118 HA 0.02 -0.10 0.26 -0.75 4.36 3.78 3gnsA1 GLN 118 HB2 0.02 0.04 0.05 -0.04 2.15 2.21 3gnsA1 GLN 118 HB3 0.01 -0.01 -0.12 -0.04 2.02 1.87 3gnsA1 GLN 118 HG2 0.01 0.03 0.04 -0.04 2.40 2.44 3gnsA1 GLN 118 HG3 -0.00 0.04 0.01 -0.04 2.39 2.40 3gnsA1 GLN 118 HE21 -0.00 -0.00 0.03 -0.04 6.97 6.95 3gnsA1 GLN 118 HE22 -0.01 0.05 0.01 -0.04 7.69 7.70 3gnsA1 ASP 119 H 0.04 0.14 0.15 -0.55 8.40 8.18 3gnsA1 ASP 119 HA 0.08 -0.09 0.59 -0.75 4.63 4.46 3gnsA1 ASP 119 HB2 0.08 0.22 -0.01 -0.04 2.71 2.96 3gnsA1 ASP 119 HB3 0.14 -0.59 0.30 -0.04 2.70 2.52 3gnsA1 ILE 120 H 0.07 0.18 0.06 -0.55 8.25 8.01 3gnsA1 ILE 120 HA 0.07 0.13 0.41 -0.75 4.18 4.04 3gnsA1 ILE 120 HB 0.06 -0.02 0.09 -0.04 1.89 1.98 3gnsA1 ILE 120 HG12 0.06 0.04 -0.87 -0.04 1.49 0.68 3gnsA1 ILE 120 HG13 0.06 -0.17 -0.66 -0.04 1.21 0.40 3gnsA1 ILE 120 HG23 0.05 0.06 0.11 -0.04 0.93 1.11 3gnsA1 ILE 120 HD13 0.06 0.01 0.04 -0.04 0.88 0.96 3gnsA1 SER 121 H 0.11 -0.16 -1.37 -0.55 8.46 6.50 3gnsA1 SER 121 HA 0.10 0.16 0.21 -0.75 4.49 4.20 3gnsA1 SER 121 HB2 0.06 -0.07 -0.32 -0.04 3.95 3.58 3gnsA1 SER 121 HB3 0.06 -0.00 -0.26 -0.04 3.93 3.69 3gnsA1 SER 122 H 0.10 -0.13 0.03 -0.55 8.46 7.92 3gnsA1 SER 122 HA 0.10 0.21 0.76 -0.75 4.49 4.80 3gnsA1 SER 122 HB2 0.07 0.00 0.22 -0.04 3.95 4.20 3gnsA1 SER 122 HB3 0.10 -0.05 0.27 -0.04 3.93 4.21 3gnsA1 TYR 123 H 0.21 0.23 0.08 -0.55 8.29 8.27 3gnsA1 TYR 123 HA 0.05 0.07 0.25 -0.75 4.56 4.18 3gnsA1 TYR 123 HB2 0.04 0.02 0.11 -0.04 3.06 3.19 3gnsA1 TYR 123 HB3 0.04 0.07 0.05 -0.04 2.98 3.11 3gnsA1 TYR 123 HD2 0.04 0.02 -0.02 -0.04 7.15 7.15 3gnsA1 TYR 123 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 3gnsA1 SER 124 H 0.10 0.08 -0.41 -0.55 8.46 7.69 3gnsA1 SER 124 HA -0.16 0.12 0.27 -0.75 4.49 3.96 3gnsA1 SER 124 HB2 0.08 0.09 -0.08 -0.04 3.95 4.00 3gnsA1 SER 124 HB3 0.15 0.03 -0.11 -0.04 3.93 3.97 3gnsA1 LEU 125 H 0.07 0.31 -0.46 -0.55 8.37 7.75 3gnsA1 LEU 125 HA -0.64 0.00 0.31 -0.75 4.35 3.27 3gnsA1 LEU 125 HB2 0.12 -0.04 0.07 -0.04 1.64 1.75 3gnsA1 LEU 125 HB3 0.05 0.21 0.21 -0.04 1.64 2.06 3gnsA1 LEU 125 HG -0.06 0.02 -0.32 -0.04 1.64 1.24 3gnsA1 LEU 125 HD13 -0.17 -0.01 -0.11 -0.04 0.93 0.60 3gnsA1 LEU 125 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 3gnsA1 THR 126 H -0.00 0.39 -0.13 -0.55 8.28 7.99 3gnsA1 THR 126 HA -0.07 0.01 0.23 -0.75 4.39 3.81 3gnsA1 THR 126 HB 0.15 0.09 0.14 -0.04 4.32 4.65 3gnsA1 THR 126 HG23 0.31 -0.00 -0.04 -0.04 1.22 1.44 3gnsA1 ILE 127 H -0.20 0.52 -0.42 -0.55 8.25 7.60 3gnsA1 ILE 127 HA -0.09 0.01 0.17 -0.75 4.18 3.51 3gnsA1 ILE 127 HB -0.25 0.21 0.18 -0.04 1.89 1.99 3gnsA1 ILE 127 HG12 -0.75 0.26 -0.06 -0.04 1.49 0.89 3gnsA1 ILE 127 HG13 -0.86 -0.05 -0.21 -0.04 1.21 0.05 3gnsA1 ILE 127 HG23 -0.15 -0.03 -0.22 -0.04 0.93 0.49 3gnsA1 ILE 127 HD13 -0.74 -0.03 -0.05 -0.04 0.88 0.03 3gnsA1 VAL 128 H -0.23 0.61 0.05 -0.55 8.24 8.12 3gnsA1 VAL 128 HA -0.35 -0.01 0.35 -0.75 4.13 3.36 3gnsA1 VAL 128 HB -0.36 0.16 0.05 -0.04 2.12 1.94 3gnsA1 VAL 128 HG13 -0.41 -0.01 -0.21 -0.04 0.97 0.30 3gnsA1 VAL 128 HG23 -0.10 0.09 0.01 -0.04 0.95 0.90 3gnsA1 ALA 129 H -0.28 0.66 -0.14 -0.55 8.40 8.09 3gnsA1 ALA 129 HA -0.29 0.01 0.40 -0.75 4.34 3.72 3gnsA1 ALA 129 HB3 -0.41 0.06 -0.02 -0.04 1.41 1.01 3gnsA1 HIS 130 H -0.14 0.37 -0.37 -0.55 8.41 7.73 3gnsA1 HIS 130 HA -0.13 0.07 0.25 -0.75 4.63 4.07 3gnsA1 HIS 130 HB2 -0.11 0.13 0.19 -0.04 3.26 3.44 3gnsA1 HIS 130 HB3 -0.08 -0.04 0.04 -0.04 3.20 3.08 3gnsA1 HIS 130 HD2 -0.03 0.04 -0.01 -0.04 6.97 6.93 3gnsA1 HIS 130 HE1 -0.15 0.00 -0.06 -0.04 7.75 7.51 3gnsA1 GLU 131 H -0.13 0.64 0.13 -0.55 8.60 8.69 3gnsA1 GLU 131 HA -0.11 0.00 0.47 -0.75 4.29 3.90 3gnsA1 GLU 131 HB2 -0.42 -0.01 0.14 -0.04 2.09 1.76 3gnsA1 GLU 131 HB3 -0.26 -0.03 -0.02 -0.04 1.99 1.64 3gnsA1 GLU 131 HG2 -0.08 0.13 0.06 -0.04 2.34 2.41 3gnsA1 GLU 131 HG3 -0.04 -0.13 -0.17 -0.04 2.34 1.96 3gnsA1 ALA 132 H -0.41 0.57 -0.52 -0.55 8.40 7.49 3gnsA1 ALA 132 HA -0.48 -0.05 -0.00 -0.75 4.34 3.05 3gnsA1 ALA 132 HB3 -0.49 -0.02 0.05 -0.04 1.41 0.91 3gnsA1 LYS 133 H -0.17 0.44 -0.27 -0.55 8.42 7.88 3gnsA1 LYS 133 HA -0.10 0.02 0.01 -0.75 4.32 3.50 3gnsA1 LYS 133 HB2 -0.07 0.03 0.04 -0.04 1.87 1.83 3gnsA1 LYS 133 HB3 -0.10 0.03 0.07 -0.04 1.79 1.75 3gnsA1 LYS 133 HG2 -0.06 0.15 0.05 -0.04 1.46 1.56 3gnsA1 LYS 133 HG3 -0.04 -0.04 -0.33 -0.04 1.46 1.01 3gnsA1 LYS 133 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 3gnsA1 LYS 133 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.62 3gnsA1 LYS 133 HE2 0.01 0.09 -0.02 -0.04 2.99 3.03 3gnsA1 LYS 133 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 3gnsA1 LYS 134 H -0.09 0.33 -0.32 -0.55 8.42 7.79 3gnsA1 LYS 134 HA -0.04 0.03 0.33 -0.75 4.32 3.89 3gnsA1 LYS 134 HB2 -0.04 0.14 0.05 -0.04 1.87 1.98 3gnsA1 LYS 134 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.72 3gnsA1 LYS 134 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.37 3gnsA1 LYS 134 HG3 -0.04 0.02 0.01 -0.04 1.46 1.41 3gnsA1 LYS 134 HD2 -0.04 0.13 0.07 -0.04 1.69 1.81 3gnsA1 LYS 134 HD3 -0.02 -0.06 0.00 -0.04 1.68 1.56 3gnsA1 LYS 134 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3gnsA1 LYS 134 HE3 -0.03 0.06 -0.07 -0.04 2.99 2.90 3gnsA1 LEU 135 H -0.07 0.59 -0.50 -0.55 8.37 7.84 3gnsA1 LEU 135 HA -0.04 0.19 0.93 -0.75 4.35 4.68 3gnsA1 LEU 135 HB2 -0.02 0.04 0.09 -0.04 1.64 1.71 3gnsA1 LEU 135 HB3 -0.04 -0.15 0.31 -0.04 1.64 1.72 3gnsA1 LEU 135 HG -0.01 0.01 -0.09 -0.04 1.64 1.50 3gnsA1 LEU 135 HD13 0.05 -0.06 -0.11 -0.04 0.93 0.77 3gnsA1 LEU 135 HD23 0.01 0.08 -0.02 -0.04 0.89 0.93 3gnsA1 MET 136 H -0.06 0.57 -0.20 -0.55 8.47 8.23 3gnsA1 MET 136 HA -0.06 0.40 1.28 -0.75 4.52 5.39 3gnsA1 MET 136 HB2 -0.06 -0.11 0.01 -0.04 2.15 1.95 3gnsA1 MET 136 HB3 -0.07 0.16 -0.18 -0.04 2.03 1.90 3gnsA1 MET 136 HG2 -0.08 0.07 -0.08 -0.04 2.63 2.50 3gnsA1 MET 136 HG3 -0.08 -0.06 -0.08 -0.04 2.56 2.30 3gnsA1 MET 136 HE3 -0.09 -0.05 -0.25 -0.04 2.10 1.67 3gnsA1 PRO 137 HA -0.03 0.11 0.22 -0.51 4.44 4.23 3gnsA1 PRO 137 HB2 -0.03 -0.02 -0.07 -0.04 2.28 2.12 3gnsA1 PRO 137 HB3 -0.03 0.03 0.03 -0.04 2.02 2.01 3gnsA1 PRO 137 HG2 -0.03 -0.02 0.01 -0.04 2.03 1.95 3gnsA1 PRO 137 HG3 -0.03 0.00 0.02 -0.04 2.03 1.98 3gnsA1 PRO 137 HD2 -0.05 0.18 0.21 -0.04 3.68 3.98 3gnsA1 PRO 137 HD3 -0.04 0.17 -0.24 -0.04 3.65 3.50 3gnsA1 GLU 138 H -0.04 0.13 -0.07 -0.55 8.60 8.07 3gnsA1 GLU 138 HA -0.02 0.12 0.81 -0.75 4.29 4.44 3gnsA1 GLU 138 HB2 -0.03 0.06 0.03 -0.04 2.09 2.11 3gnsA1 GLU 138 HB3 -0.02 -0.04 0.14 -0.04 1.99 2.02 3gnsA1 GLU 138 HG2 -0.03 0.00 0.00 -0.04 2.34 2.27 3gnsA1 GLU 138 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.24 3gnsA1 GLY 139 H -0.04 -0.14 -0.35 -0.55 8.43 7.35 3gnsA1 GLY 139 HA2 -0.04 0.11 0.18 -0.51 4.01 3.75 3gnsA1 GLY 139 HA3 -0.03 0.29 0.79 -0.51 4.01 4.54 3gnsA1 GLY 140 H -0.04 0.46 0.48 -0.55 8.43 8.78 3gnsA1 GLY 140 HA2 -0.03 0.20 0.86 -0.51 4.01 4.54 3gnsA1 GLY 140 HA3 -0.04 -0.09 0.25 -0.51 4.01 3.61 3gnsA1 SER 141 H 0.01 0.42 0.31 -0.55 8.46 8.65 3gnsA1 SER 141 HA -0.02 0.09 0.62 -0.75 4.49 4.43 3gnsA1 SER 141 HB2 0.03 0.15 0.06 -0.04 3.95 4.15 3gnsA1 SER 141 HB3 0.09 -0.17 0.19 -0.04 3.93 4.00 3gnsA1 ILE 142 H -0.04 0.87 0.27 -0.55 8.25 8.81 3gnsA1 ILE 142 HA 0.01 0.17 1.16 -0.75 4.18 4.76 3gnsA1 ILE 142 HB -0.08 0.09 0.24 -0.04 1.89 2.10 3gnsA1 ILE 142 HG12 -0.06 -0.04 0.06 -0.04 1.49 1.41 3gnsA1 ILE 142 HG13 -0.07 -0.01 -0.33 -0.04 1.21 0.76 3gnsA1 ILE 142 HG23 -0.09 -0.02 -0.14 -0.04 0.93 0.64 3gnsA1 ILE 142 HD13 -0.16 -0.00 -0.06 -0.04 0.88 0.61 3gnsA1 VAL 143 H 0.04 0.23 0.14 -0.55 8.24 8.11 3gnsA1 VAL 143 HA 0.00 0.36 0.83 -0.75 4.13 4.57 3gnsA1 VAL 143 HB 0.16 -0.00 0.09 -0.04 2.12 2.32 3gnsA1 VAL 143 HG13 0.14 -0.06 -0.16 -0.04 0.97 0.85 3gnsA1 VAL 143 HG23 0.06 0.03 -0.17 -0.04 0.95 0.83 3gnsA1 ALA 144 H -0.04 0.37 0.37 -0.55 8.40 8.55 3gnsA1 ALA 144 HA -0.15 0.23 1.04 -0.75 4.34 4.70 3gnsA1 ALA 144 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 3gnsA1 THR 145 H -0.27 0.49 0.31 -0.55 8.28 8.27 3gnsA1 THR 145 HA -0.01 0.31 1.15 -0.75 4.39 5.09 3gnsA1 THR 145 HB -0.04 -0.04 0.08 -0.04 4.32 4.29 3gnsA1 THR 145 HG23 0.12 -0.01 -0.16 -0.04 1.22 1.13 3gnsA1 THR 146 H 0.01 0.43 0.41 -0.55 8.28 8.58 3gnsA1 THR 146 HA 0.03 0.19 0.95 -0.75 4.39 4.80 3gnsA1 THR 146 HB 0.03 0.10 -0.01 -0.04 4.32 4.41 3gnsA1 THR 146 HG23 0.02 0.01 0.03 -0.04 1.22 1.23 3gnsA1 TYR 147 H 0.13 0.26 0.14 -0.55 8.29 8.27 3gnsA1 TYR 147 HA -0.00 0.22 1.10 -0.75 4.56 5.12 3gnsA1 TYR 147 HB2 -0.01 -0.08 -0.11 -0.04 3.06 2.82 3gnsA1 TYR 147 HB3 -0.04 0.02 0.07 -0.04 2.98 2.99 3gnsA1 TYR 147 HD2 -0.05 -0.01 -0.06 -0.04 7.15 6.98 3gnsA1 TYR 147 HE2 -0.05 0.08 -0.03 -0.04 6.85 6.81 3gnsA1 LEU 148 H -0.26 0.70 0.11 -0.55 8.37 8.38 3gnsA1 LEU 148 HA -0.61 0.26 -0.31 -0.75 4.35 2.93 3gnsA1 LEU 148 HB2 -0.24 0.03 0.12 -0.04 1.64 1.50 3gnsA1 LEU 148 HB3 -0.18 0.05 0.16 -0.04 1.64 1.63 3gnsA1 LEU 148 HG -0.14 0.09 0.04 -0.04 1.64 1.60 3gnsA1 LEU 148 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.89 3gnsA1 LEU 148 HD23 0.00 -0.03 -0.33 -0.04 0.89 0.49 3gnsA1 TYR 157 HA 0.01 -0.15 0.26 -0.75 4.56 3.92 3gnsA1 TYR 157 HB2 -0.01 0.02 0.49 -0.04 3.06 3.52 3gnsA1 TYR 157 HB3 -0.01 -0.05 0.13 -0.04 2.98 3.01 3gnsA1 TYR 157 HD2 0.00 -0.01 -0.03 -0.04 7.15 7.07 3gnsA1 TYR 157 HE2 0.02 -0.00 0.03 -0.04 6.85 6.86 3gnsA1 ASN 158 H 0.09 -0.05 0.04 -0.55 8.53 8.06 3gnsA1 ASN 158 HA 0.06 0.19 1.00 -0.75 4.76 5.25 3gnsA1 ASN 158 HB2 0.02 -0.07 0.07 -0.04 2.88 2.86 3gnsA1 ASN 158 HB3 0.02 -0.01 -0.04 -0.04 2.79 2.72 3gnsA1 ASN 158 HD21 -0.03 0.02 -0.08 -0.04 7.03 6.90 3gnsA1 ASN 158 HD22 -0.00 -0.06 -0.07 -0.04 7.74 7.57 3gnsA1 VAL 159 H 0.03 0.15 0.13 -0.55 8.24 8.00 3gnsA1 VAL 159 HA 0.03 0.07 0.76 -0.75 4.13 4.23 3gnsA1 VAL 159 HB 0.05 0.05 -0.23 -0.04 2.12 1.95 3gnsA1 VAL 159 HG13 0.04 -0.04 0.04 -0.04 0.97 0.97 3gnsA1 VAL 159 HG23 0.06 0.22 0.07 -0.04 0.95 1.27 3gnsA1 MET 160 H 0.03 -0.00 0.06 -0.55 8.47 8.01 3gnsA1 MET 160 HA 0.03 -0.09 0.25 -0.75 4.52 3.96 3gnsA1 MET 160 HB2 0.04 -0.06 -0.01 -0.04 2.15 2.08 3gnsA1 MET 160 HB3 0.04 -0.06 0.03 -0.04 2.03 2.01 3gnsA1 MET 160 HG2 0.04 0.84 0.31 -0.04 2.63 3.78 3gnsA1 MET 160 HG3 0.05 -0.07 -0.10 -0.04 2.56 2.40 3gnsA1 MET 160 HE3 0.06 0.01 -0.14 -0.04 2.10 1.99 3gnsA1 GLY 161 H 0.04 0.16 0.04 -0.55 8.43 8.13 3gnsA1 GLY 161 HA2 0.04 -0.17 0.54 -0.51 4.01 3.91 3gnsA1 GLY 161 HA3 0.05 -0.20 0.45 -0.51 4.01 3.79 3gnsA1 VAL 162 H 0.02 0.19 0.05 -0.55 8.24 7.96 3gnsA1 VAL 162 HA 0.02 0.12 0.15 -0.75 4.13 3.67 3gnsA1 VAL 162 HB 0.03 -0.03 -0.02 -0.04 2.12 2.05 3gnsA1 VAL 162 HG13 0.02 -0.01 0.11 -0.04 0.97 1.06 3gnsA1 VAL 162 HG23 0.02 0.06 0.10 -0.04 0.95 1.09 3gnsA1 ALA 163 H 0.03 0.05 -0.03 -0.55 8.40 7.90 3gnsA1 ALA 163 HA 0.03 0.06 0.32 -0.75 4.34 4.00 3gnsA1 ALA 163 HB3 0.04 0.09 -0.10 -0.04 1.41 1.41 3gnsA1 LYS 164 H 0.04 0.39 -0.08 -0.55 8.42 8.22 3gnsA1 LYS 164 HA 0.02 0.09 -0.05 -0.75 4.32 3.62 3gnsA1 LYS 164 HB2 0.06 0.07 0.09 -0.04 1.87 2.05 3gnsA1 LYS 164 HB3 0.02 0.03 -0.00 -0.04 1.79 1.80 3gnsA1 LYS 164 HG2 0.02 0.03 0.12 -0.04 1.46 1.60 3gnsA1 LYS 164 HG3 0.06 0.06 0.03 -0.04 1.46 1.57 3gnsA1 LYS 164 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 3gnsA1 LYS 164 HD3 0.06 -0.00 -0.05 -0.04 1.68 1.65 3gnsA1 LYS 164 HE2 0.14 0.02 0.02 -0.04 2.99 3.13 3gnsA1 LYS 164 HE3 0.32 0.03 -0.01 -0.04 2.99 3.28 3gnsA1 ALA 165 H 0.04 0.36 -0.19 -0.55 8.40 8.06 3gnsA1 ALA 165 HA 0.03 0.11 0.21 -0.75 4.34 3.94 3gnsA1 ALA 165 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 3gnsA1 SER 166 H 0.03 -0.31 -0.38 -0.55 8.46 7.26 3gnsA1 SER 166 HA 0.02 0.13 0.45 -0.75 4.49 4.33 3gnsA1 SER 166 HB2 0.02 0.05 0.11 -0.04 3.95 4.10 3gnsA1 SER 166 HB3 0.03 -0.22 0.12 -0.04 3.93 3.81 3gnsA1 LEU 167 H 0.03 0.08 -0.10 -0.55 8.37 7.83 3gnsA1 LEU 167 HA 0.03 0.00 0.28 -0.75 4.35 3.91 3gnsA1 LEU 167 HB2 0.02 0.07 -0.01 -0.04 1.64 1.69 3gnsA1 LEU 167 HB3 0.01 -0.16 0.02 -0.04 1.64 1.47 3gnsA1 LEU 167 HG 0.01 0.02 -1.31 -0.04 1.64 0.32 3gnsA1 LEU 167 HD13 0.01 0.01 -0.13 -0.04 0.93 0.77 3gnsA1 LEU 167 HD23 -0.03 0.00 -0.18 -0.04 0.89 0.64 3gnsA1 GLU 168 H 0.02 0.23 -0.36 -0.55 8.60 7.94 3gnsA1 GLU 168 HA 0.01 0.06 0.20 -0.75 4.29 3.80 3gnsA1 GLU 168 HB2 0.02 0.15 -0.24 -0.04 2.09 1.99 3gnsA1 GLU 168 HB3 0.02 0.09 -0.09 -0.04 1.99 1.97 3gnsA1 GLU 168 HG2 -0.01 -0.01 -0.11 -0.04 2.34 2.18 3gnsA1 GLU 168 HG3 0.02 -0.23 -0.34 -0.04 2.34 1.75 3gnsA1 ALA 169 H 0.03 0.24 -0.91 -0.55 8.40 7.22 3gnsA1 ALA 169 HA 0.04 0.07 0.18 -0.75 4.34 3.88 3gnsA1 ALA 169 HB3 0.03 0.15 0.14 -0.04 1.41 1.69 3gnsA1 ASN 170 H 0.05 0.32 0.12 -0.55 8.53 8.47 3gnsA1 ASN 170 HA 0.13 0.05 0.37 -0.75 4.76 4.55 3gnsA1 ASN 170 HB2 0.07 -0.01 0.10 -0.04 2.88 3.00 3gnsA1 ASN 170 HB3 0.07 0.01 0.16 -0.04 2.79 2.99 3gnsA1 ASN 170 HD21 0.28 0.00 0.01 -0.04 7.03 7.29 3gnsA1 ASN 170 HD22 0.30 0.02 0.14 -0.04 7.74 8.17 3gnsA1 VAL 171 H 0.04 0.40 -0.20 -0.55 8.24 7.93 3gnsA1 VAL 171 HA -0.00 0.01 0.42 -0.75 4.13 3.81 3gnsA1 VAL 171 HB 0.01 0.25 -0.17 -0.04 2.12 2.16 3gnsA1 VAL 171 HG13 -0.02 -0.00 -0.26 -0.04 0.97 0.65 3gnsA1 VAL 171 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 3gnsA1 LYS 172 H 0.04 0.28 -0.17 -0.55 8.42 8.02 3gnsA1 LYS 172 HA 0.02 0.04 0.54 -0.75 4.32 4.16 3gnsA1 LYS 172 HB2 0.05 -0.00 0.25 -0.04 1.87 2.13 3gnsA1 LYS 172 HB3 0.04 -0.05 0.06 -0.04 1.79 1.80 3gnsA1 LYS 172 HG2 0.02 -0.01 0.11 -0.04 1.46 1.55 3gnsA1 LYS 172 HG3 0.02 0.24 0.14 -0.04 1.46 1.83 3gnsA1 LYS 172 HD2 0.03 -0.06 -0.02 -0.04 1.69 1.60 3gnsA1 LYS 172 HD3 0.03 -0.03 0.02 -0.04 1.68 1.65 3gnsA1 LYS 172 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 3gnsA1 LYS 172 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.86 3gnsA1 TYR 173 H 0.16 0.50 -0.12 -0.55 8.29 8.28 3gnsA1 TYR 173 HA 0.01 0.01 0.25 -0.75 4.56 4.07 3gnsA1 TYR 173 HB2 0.01 -0.03 0.11 -0.04 3.06 3.11 3gnsA1 TYR 173 HB3 0.01 0.09 0.19 -0.04 2.98 3.23 3gnsA1 TYR 173 HD2 0.03 0.01 0.03 -0.04 7.15 7.18 3gnsA1 TYR 173 HE2 0.07 -0.01 -0.01 -0.04 6.85 6.85 3gnsA1 LEU 174 H -0.05 0.35 -0.19 -0.55 8.37 7.94 3gnsA1 LEU 174 HA -0.47 0.00 0.52 -0.75 4.35 3.64 3gnsA1 LEU 174 HB2 -0.13 0.06 0.03 -0.04 1.64 1.56 3gnsA1 LEU 174 HB3 -0.26 -0.01 -0.03 -0.04 1.64 1.30 3gnsA1 LEU 174 HG -0.07 0.17 0.10 -0.04 1.64 1.81 3gnsA1 LEU 174 HD13 -0.11 -0.03 -0.13 -0.04 0.93 0.62 3gnsA1 LEU 174 HD23 -0.32 -0.03 -0.03 -0.04 0.89 0.47 3gnsA1 ALA 175 H -0.07 0.55 -0.04 -0.55 8.40 8.29 3gnsA1 ALA 175 HA -0.07 -0.04 0.54 -0.75 4.34 4.02 3gnsA1 ALA 175 HB3 -0.02 0.12 0.15 -0.04 1.41 1.61 3gnsA1 LEU 176 H -0.07 0.36 -0.42 -0.55 8.37 7.69 3gnsA1 LEU 176 HA -0.02 0.04 0.29 -0.75 4.35 3.90 3gnsA1 LEU 176 HB2 0.00 0.06 0.23 -0.04 1.64 1.89 3gnsA1 LEU 176 HB3 0.01 -0.06 0.00 -0.04 1.64 1.56 3gnsA1 LEU 176 HG -0.01 -0.05 -0.09 -0.04 1.64 1.45 3gnsA1 LEU 176 HD13 0.05 0.07 -0.02 -0.04 0.93 0.98 3gnsA1 LEU 176 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.83 3gnsA1 ASP 177 H -0.18 0.44 0.19 -0.55 8.40 8.29 3gnsA1 ASP 177 HA -0.05 0.01 0.37 -0.75 4.63 4.20 3gnsA1 ASP 177 HB2 -0.31 0.02 0.22 -0.04 2.71 2.60 3gnsA1 ASP 177 HB3 -0.06 0.00 -0.07 -0.04 2.70 2.54 3gnsA1 LEU 178 H -0.14 0.52 -0.08 -0.55 8.37 8.12 3gnsA1 LEU 178 HA -0.06 0.04 0.46 -0.75 4.35 4.03 3gnsA1 LEU 178 HB2 -0.11 0.18 -0.06 -0.04 1.64 1.62 3gnsA1 LEU 178 HB3 -0.09 -0.03 0.08 -0.04 1.64 1.56 3gnsA1 LEU 178 HG -0.22 0.10 -0.04 -0.04 1.64 1.45 3gnsA1 LEU 178 HD13 -0.21 -0.02 -0.12 -0.04 0.93 0.53 3gnsA1 LEU 178 HD23 -0.20 -0.07 -0.14 -0.04 0.89 0.44 3gnsA1 GLY 179 H -0.06 0.35 -0.73 -0.55 8.43 7.44 3gnsA1 GLY 179 HA2 -0.04 0.07 0.49 -0.51 4.01 4.01 3gnsA1 GLY 179 HA3 -0.03 0.08 0.34 -0.51 4.01 3.89 3gnsA1 PRO 180 HA -0.02 0.01 0.56 -0.51 4.44 4.49 3gnsA1 PRO 180 HB2 -0.02 0.09 0.08 -0.04 2.28 2.39 3gnsA1 PRO 180 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.96 3gnsA1 PRO 180 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 3gnsA1 PRO 180 HG3 -0.01 -0.04 0.10 -0.04 2.03 2.04 3gnsA1 PRO 180 HD2 -0.03 0.45 0.16 -0.04 3.68 4.23 3gnsA1 PRO 180 HD3 -0.02 0.03 0.15 -0.04 3.65 3.77 3gnsA1 ASP 181 H -0.03 0.13 -0.66 -0.55 8.40 7.29 3gnsA1 ASP 181 HA -0.03 0.14 0.60 -0.75 4.63 4.59 3gnsA1 ASP 181 HB2 -0.04 -0.00 0.01 -0.04 2.71 2.63 3gnsA1 ASP 181 HB3 -0.03 0.07 0.10 -0.04 2.70 2.80 3gnsA1 ASN 182 H -0.03 0.66 -0.34 -0.55 8.53 8.28 3gnsA1 ASN 182 HA -0.03 0.01 0.30 -0.75 4.76 4.29 3gnsA1 ASN 182 HB2 -0.02 -0.04 -0.35 -0.04 2.88 2.43 3gnsA1 ASN 182 HB3 -0.03 0.22 0.14 -0.04 2.79 3.08 3gnsA1 ASN 182 HD21 -0.02 -0.11 0.09 -0.04 7.03 6.96 3gnsA1 ASN 182 HD22 -0.02 0.35 0.20 -0.04 7.74 8.23 3gnsA1 ILE 183 H -0.05 0.53 -0.11 -0.55 8.25 8.08 3gnsA1 ILE 183 HA -0.05 0.08 1.03 -0.75 4.18 4.49 3gnsA1 ILE 183 HB -0.07 0.07 0.09 -0.04 1.89 1.94 3gnsA1 ILE 183 HG12 -0.06 -0.08 -0.03 -0.04 1.49 1.28 3gnsA1 ILE 183 HG13 -0.05 0.16 -0.28 -0.04 1.21 1.00 3gnsA1 ILE 183 HG23 -0.09 -0.06 -0.35 -0.04 0.93 0.39 3gnsA1 ILE 183 HD13 -0.07 0.01 -0.03 -0.04 0.88 0.74 3gnsA1 ARG 184 H -0.04 0.65 0.12 -0.55 8.46 8.63 3gnsA1 ARG 184 HA -0.05 0.14 0.78 -0.75 4.34 4.46 3gnsA1 ARG 184 HB2 -0.04 -0.01 0.13 -0.04 1.90 1.93 3gnsA1 ARG 184 HB3 -0.04 -0.01 0.12 -0.04 1.80 1.84 3gnsA1 ARG 184 HG2 -0.03 -0.05 -0.11 -0.04 1.67 1.44 3gnsA1 ARG 184 HG3 -0.04 0.12 0.02 -0.04 1.67 1.73 3gnsA1 ARG 184 HD2 -0.05 0.21 -0.04 -0.04 3.22 3.30 3gnsA1 ARG 184 HD3 -0.04 0.12 -0.02 -0.04 3.22 3.23 3gnsA1 VAL 185 H -0.05 0.14 0.18 -0.55 8.24 7.96 3gnsA1 VAL 185 HA -0.05 0.40 1.21 -0.75 4.13 4.93 3gnsA1 VAL 185 HB -0.08 -0.05 0.01 -0.04 2.12 1.96 3gnsA1 VAL 185 HG13 -0.07 -0.03 -0.20 -0.04 0.97 0.63 3gnsA1 VAL 185 HG23 -0.11 0.03 -0.43 -0.04 0.95 0.39 3gnsA1 ASN 186 H -0.03 0.67 0.24 -0.55 8.53 8.87 3gnsA1 ASN 186 HA -0.01 0.15 0.71 -0.75 4.76 4.85 3gnsA1 ASN 186 HB2 0.01 -0.04 -0.07 -0.04 2.88 2.74 3gnsA1 ASN 186 HB3 0.01 0.04 0.08 -0.04 2.79 2.89 3gnsA1 ASN 186 HD21 -0.04 0.41 -0.12 -0.04 7.03 7.24 3gnsA1 ASN 186 HD22 -0.03 0.03 -0.18 -0.04 7.74 7.52 3gnsA1 ALA 187 H -0.00 0.82 0.33 -0.55 8.40 9.00 3gnsA1 ALA 187 HA -0.01 0.14 1.00 -0.75 4.34 4.71 3gnsA1 ALA 187 HB3 -0.02 -0.04 -0.08 -0.04 1.41 1.23 3gnsA1 ILE 188 H 0.00 0.50 0.26 -0.55 8.25 8.46 3gnsA1 ILE 188 HA -0.01 0.26 1.05 -0.75 4.18 4.73 3gnsA1 ILE 188 HB 0.09 -0.08 0.04 -0.04 1.89 1.90 3gnsA1 ILE 188 HG12 0.07 0.09 -0.20 -0.04 1.49 1.41 3gnsA1 ILE 188 HG13 0.09 -0.04 -0.29 -0.04 1.21 0.93 3gnsA1 ILE 188 HG23 0.06 -0.03 -0.20 -0.04 0.93 0.72 3gnsA1 ILE 188 HD13 0.13 0.01 -0.23 -0.04 0.88 0.75 3gnsA1 SER 189 H -0.15 0.65 0.28 -0.55 8.46 8.69 3gnsA1 SER 189 HA -0.02 0.16 1.09 -0.75 4.49 4.97 3gnsA1 SER 189 HB2 -0.28 -0.07 0.07 -0.04 3.95 3.63 3gnsA1 SER 189 HB3 -0.07 0.02 0.00 -0.04 3.93 3.83 3gnsA1 ALA 190 H 0.08 0.81 0.23 -0.55 8.40 8.97 3gnsA1 ALA 190 HA 0.11 0.09 0.58 -0.75 4.34 4.36 3gnsA1 ALA 190 HB3 0.19 0.02 0.07 -0.04 1.41 1.66 3gnsA1 GLY 191 H 0.11 0.33 0.23 -0.55 8.43 8.54 3gnsA1 GLY 191 HA2 0.00 0.04 0.49 -0.51 4.01 4.04 3gnsA1 GLY 191 HA3 0.04 0.01 0.44 -0.51 4.01 3.99 3gnsA1 PRO 192 HA -0.02 0.10 0.52 -0.51 4.44 4.53 3gnsA1 PRO 192 HB2 -0.10 -0.05 0.15 -0.04 2.28 2.25 3gnsA1 PRO 192 HB3 -0.08 0.11 0.04 -0.04 2.02 2.05 3gnsA1 PRO 192 HG2 -0.19 0.06 0.14 -0.04 2.03 2.00 3gnsA1 PRO 192 HG3 -0.19 0.11 0.15 -0.04 2.03 2.06 3gnsA1 PRO 192 HD2 -0.11 0.08 0.30 -0.04 3.68 3.92 3gnsA1 PRO 192 HD3 -0.18 0.03 0.22 -0.04 3.65 3.68 3gnsA1 ILE 193 H 0.22 0.25 0.15 -0.55 8.25 8.32 3gnsA1 ILE 193 HA 0.05 0.26 0.81 -0.75 4.18 4.55 3gnsA1 ILE 193 HB 0.07 -0.03 0.10 -0.04 1.89 1.99 3gnsA1 ILE 193 HG12 0.04 -0.18 -0.27 -0.04 1.49 1.03 3gnsA1 ILE 193 HG13 0.11 0.15 -0.37 -0.04 1.21 1.05 3gnsA1 ILE 193 HG23 -0.00 -0.06 -0.13 -0.04 0.93 0.70 3gnsA1 ILE 193 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.80 3gnsA1 ARG 194 H 0.02 0.21 0.12 -0.55 8.46 8.26 3gnsA1 ARG 194 HA 0.02 0.10 -0.05 -0.75 4.34 3.65 3gnsA1 ARG 194 HB2 0.01 0.01 0.12 -0.04 1.90 1.99 3gnsA1 ARG 194 HB3 0.01 -0.01 0.14 -0.04 1.80 1.90 3gnsA1 ARG 194 HG2 0.01 0.02 -0.08 -0.04 1.67 1.57 3gnsA1 ARG 194 HG3 0.01 0.03 0.04 -0.04 1.67 1.70 3gnsA1 ARG 194 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 3gnsA1 ARG 194 HD3 0.00 0.03 -0.01 -0.04 3.22 3.21 3gnsA1 THR 195 H 0.01 0.04 -0.25 -0.55 8.28 7.53 3gnsA1 THR 195 HA 0.01 0.13 -0.13 -0.75 4.39 3.65 3gnsA1 THR 195 HB 0.01 0.06 0.08 -0.04 4.32 4.43 3gnsA1 THR 195 HG23 0.01 -0.01 0.03 -0.04 1.22 1.20 3gnsA1 LEU 196 H 0.02 0.31 -0.95 -0.55 8.37 7.20 3gnsA1 LEU 196 HA -0.01 0.10 0.50 -0.75 4.35 4.19 3gnsA1 LEU 196 HB2 -0.04 0.07 -0.16 -0.04 1.64 1.46 3gnsA1 LEU 196 HB3 -0.05 -0.06 -0.16 -0.04 1.64 1.34 3gnsA1 LEU 196 HG -0.21 0.07 0.01 -0.04 1.64 1.48 3gnsA1 LEU 196 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.77 3gnsA1 LEU 196 HD23 -0.23 0.02 -0.02 -0.04 0.89 0.62 3gnsA1 ASN 205 HA 0.02 0.15 0.23 -0.75 4.76 4.41 3gnsA1 ASN 205 HB2 0.05 0.08 0.05 -0.04 2.88 3.01 3gnsA1 ASN 205 HB3 0.03 -0.04 0.14 -0.04 2.79 2.88 3gnsA1 ASN 205 HD21 0.06 0.02 -0.75 -0.04 7.03 6.32 3gnsA1 ASN 205 HD22 0.10 0.04 -0.18 -0.04 7.74 7.65 3gnsA1 THR 206 H 0.01 0.25 0.09 -0.55 8.28 8.08 3gnsA1 THR 206 HA 0.00 0.08 0.48 -0.75 4.39 4.20 3gnsA1 THR 206 HB 0.01 0.04 0.09 -0.04 4.32 4.42 3gnsA1 THR 206 HG23 0.01 0.01 -0.09 -0.04 1.22 1.10 3gnsA1 ILE 207 H 0.00 0.28 -0.39 -0.55 8.25 7.59 3gnsA1 ILE 207 HA -0.01 -0.06 0.80 -0.75 4.18 4.17 3gnsA1 ILE 207 HB 0.01 0.00 0.09 -0.04 1.89 1.95 3gnsA1 ILE 207 HG12 0.01 -0.01 0.05 -0.04 1.49 1.50 3gnsA1 ILE 207 HG13 0.01 0.19 0.13 -0.04 1.21 1.49 3gnsA1 ILE 207 HG23 0.01 0.00 -0.05 -0.04 0.93 0.85 3gnsA1 ILE 207 HD13 0.01 -0.00 0.12 -0.04 0.88 0.97 3gnsA1 LEU 208 H -0.03 -0.37 0.12 -0.55 8.37 7.55 3gnsA1 LEU 208 HA -0.11 0.01 0.45 -0.75 4.35 3.94 3gnsA1 LEU 208 HB2 -0.09 -0.09 0.09 -0.04 1.64 1.51 3gnsA1 LEU 208 HB3 -0.06 0.26 -0.06 -0.04 1.64 1.75 3gnsA1 LEU 208 HG -0.02 -0.08 -0.31 -0.04 1.64 1.19 3gnsA1 LEU 208 HD13 -0.02 -0.02 -0.34 -0.04 0.93 0.50 3gnsA1 LEU 208 HD23 -0.01 0.11 -0.01 -0.04 0.89 0.94 3gnsA1 LYS 209 H -0.02 0.59 0.15 -0.55 8.42 8.59 3gnsA1 LYS 209 HA -0.02 0.14 0.60 -0.75 4.32 4.28 3gnsA1 LYS 209 HB2 -0.01 0.40 0.32 -0.04 1.87 2.54 3gnsA1 LYS 209 HB3 -0.01 0.00 -0.00 -0.04 1.79 1.74 3gnsA1 LYS 209 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 3gnsA1 LYS 209 HG3 -0.01 -0.01 0.10 -0.04 1.46 1.50 3gnsA1 LYS 209 HD2 -0.01 0.01 0.12 -0.04 1.69 1.77 3gnsA1 LYS 209 HD3 -0.00 0.01 0.05 -0.04 1.68 1.70 3gnsA1 LYS 209 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 3gnsA1 LYS 209 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.97 3gnsA1 GLU 210 H -0.04 0.02 -0.25 -0.55 8.60 7.79 3gnsA1 GLU 210 HA 0.01 0.19 0.27 -0.75 4.29 4.01 3gnsA1 GLU 210 HB2 0.02 0.08 -0.05 -0.04 2.09 2.10 3gnsA1 GLU 210 HB3 -0.02 0.01 -0.17 -0.04 1.99 1.77 3gnsA1 GLU 210 HG2 -0.05 -0.09 -0.23 -0.04 2.34 1.94 3gnsA1 GLU 210 HG3 0.10 0.03 -0.34 -0.04 2.34 2.09 3gnsA1 ILE 211 H -0.17 0.08 -0.11 -0.55 8.25 7.50 3gnsA1 ILE 211 HA -0.19 0.07 0.46 -0.75 4.18 3.77 3gnsA1 ILE 211 HB -0.24 0.09 0.13 -0.04 1.89 1.83 3gnsA1 ILE 211 HG12 -1.84 0.03 0.04 -0.04 1.49 -0.32 3gnsA1 ILE 211 HG13 -0.52 -0.07 0.06 -0.04 1.21 0.65 3gnsA1 ILE 211 HG23 -0.24 0.01 -0.12 -0.04 0.93 0.54 3gnsA1 ILE 211 HD13 -0.39 0.01 0.10 -0.04 0.88 0.56 3gnsA1 GLU 212 H -0.08 0.49 -0.29 -0.55 8.60 8.17 3gnsA1 GLU 212 HA -0.03 -0.10 0.03 -0.75 4.29 3.44 3gnsA1 GLU 212 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.09 3gnsA1 GLU 212 HB3 -0.01 0.07 -0.11 -0.04 1.99 1.90 3gnsA1 GLU 212 HG2 -0.01 0.01 -0.00 -0.04 2.34 2.30 3gnsA1 GLU 212 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.25 3gnsA1 GLU 213 H -0.01 0.13 -1.39 -0.55 8.60 6.78 3gnsA1 GLU 213 HA 0.01 0.27 0.66 -0.75 4.29 4.47 3gnsA1 GLU 213 HB2 0.01 0.07 0.03 -0.04 2.09 2.16 3gnsA1 GLU 213 HB3 0.01 -0.04 0.08 -0.04 1.99 1.99 3gnsA1 GLU 213 HG2 0.00 0.02 -0.12 -0.04 2.34 2.20 3gnsA1 GLU 213 HG3 -0.00 -0.12 -0.34 -0.04 2.34 1.84 3gnsA1 ARG 214 H 0.06 0.32 0.16 -0.55 8.46 8.44 3gnsA1 ARG 214 HA 0.06 0.19 0.87 -0.75 4.34 4.70 3gnsA1 ARG 214 HB2 0.28 -0.09 -0.03 -0.04 1.90 2.02 3gnsA1 ARG 214 HB3 0.12 -0.05 0.07 -0.04 1.80 1.90 3gnsA1 ARG 214 HG2 0.06 0.04 -0.22 -0.04 1.67 1.51 3gnsA1 ARG 214 HG3 0.11 0.16 -0.07 -0.04 1.67 1.82 3gnsA1 ARG 214 HD2 0.08 -0.05 -0.06 -0.04 3.22 3.15 3gnsA1 ARG 214 HD3 0.14 -0.04 -0.06 -0.04 3.22 3.22 3gnsA1 ALA 215 H 0.08 0.54 0.13 -0.55 8.40 8.61 3gnsA1 ALA 215 HA 0.26 0.07 0.50 -0.75 4.34 4.41 3gnsA1 ALA 215 HB3 0.08 -0.05 0.03 -0.04 1.41 1.43 3gnsA1 PRO 216 HA 0.01 0.11 0.29 -0.51 4.44 4.33 3gnsA1 PRO 216 HB2 -0.00 0.02 0.04 -0.04 2.28 2.30 3gnsA1 PRO 216 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 3gnsA1 PRO 216 HG2 -0.05 -0.06 0.20 -0.04 2.03 2.08 3gnsA1 PRO 216 HG3 -0.06 0.05 0.10 -0.04 2.03 2.07 3gnsA1 PRO 216 HD2 0.05 -0.17 -0.19 -0.04 3.68 3.33 3gnsA1 PRO 216 HD3 0.00 0.23 0.18 -0.04 3.65 4.02 3gnsA1 LEU 217 H 0.03 0.15 -0.33 -0.55 8.37 7.68 3gnsA1 LEU 217 HA 0.01 0.28 1.04 -0.75 4.35 4.92 3gnsA1 LEU 217 HB2 0.02 -0.07 0.03 -0.04 1.64 1.58 3gnsA1 LEU 217 HB3 0.01 -0.02 0.09 -0.04 1.64 1.69 3gnsA1 LEU 217 HG 0.02 0.04 -0.07 -0.04 1.64 1.58 3gnsA1 LEU 217 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.83 3gnsA1 LEU 217 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 3gnsA1 LYS 218 H 0.03 0.31 -0.21 -0.55 8.42 7.99 3gnsA1 LYS 218 HA 0.01 0.22 0.31 -0.75 4.32 4.11 3gnsA1 LYS 218 HB2 0.01 0.19 -0.58 -0.04 1.87 1.45 3gnsA1 LYS 218 HB3 0.01 -0.06 0.13 -0.04 1.79 1.83 3gnsA1 LYS 218 HG2 0.01 0.14 -0.27 -0.04 1.46 1.29 3gnsA1 LYS 218 HG3 0.01 -0.06 -0.15 -0.04 1.46 1.21 3gnsA1 LYS 218 HD2 0.01 -0.11 -0.02 -0.04 1.69 1.53 3gnsA1 LYS 218 HD3 0.01 0.09 -0.01 -0.04 1.68 1.74 3gnsA1 LYS 218 HE2 0.01 -0.10 -0.03 -0.04 2.99 2.82 3gnsA1 LYS 218 HE3 0.01 0.12 -0.01 -0.04 2.99 3.07 3gnsA1 ARG 219 H 0.01 0.19 -0.02 -0.55 8.46 8.08 3gnsA1 ARG 219 HA -0.00 0.08 0.52 -0.75 4.34 4.19 3gnsA1 ARG 219 HB2 0.00 -0.00 0.07 -0.04 1.90 1.93 3gnsA1 ARG 219 HB3 0.00 0.12 0.14 -0.04 1.80 2.02 3gnsA1 ARG 219 HG2 0.01 0.56 -0.45 -0.04 1.67 1.75 3gnsA1 ARG 219 HG3 0.01 -0.20 -0.27 -0.04 1.67 1.17 3gnsA1 ARG 219 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.15 3gnsA1 ARG 219 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 3gnsA1 ASN 220 H -0.01 0.11 0.11 -0.55 8.53 8.20 3gnsA1 ASN 220 HA -0.01 0.26 1.10 -0.75 4.76 5.35 3gnsA1 ASN 220 HB2 0.01 0.01 0.15 -0.04 2.88 3.01 3gnsA1 ASN 220 HB3 -0.01 0.19 0.25 -0.04 2.79 3.17 3gnsA1 ASN 220 HD21 -0.01 0.05 0.01 -0.04 7.03 7.04 3gnsA1 ASN 220 HD22 -0.00 -0.03 0.06 -0.04 7.74 7.72 3gnsA1 VAL 221 H 0.02 0.30 0.16 -0.55 8.24 8.17 3gnsA1 VAL 221 HA 0.02 0.11 0.58 -0.75 4.13 4.09 3gnsA1 VAL 221 HB 0.04 0.08 -0.01 -0.04 2.12 2.20 3gnsA1 VAL 221 HG13 0.04 0.02 -0.23 -0.04 0.97 0.76 3gnsA1 VAL 221 HG23 0.06 0.00 0.01 -0.04 0.95 0.98 3gnsA1 ASP 222 H 0.01 0.10 0.06 -0.55 8.40 8.02 3gnsA1 ASP 222 HA 0.02 0.32 0.11 -0.75 4.63 4.32 3gnsA1 ASP 222 HB2 0.00 -0.21 0.27 -0.04 2.71 2.73 3gnsA1 ASP 222 HB3 0.01 0.13 0.13 -0.04 2.70 2.92 3gnsA1 GLN 223 H -0.01 0.20 0.16 -0.55 8.47 8.28 3gnsA1 GLN 223 HA -0.02 0.12 0.15 -0.75 4.36 3.85 3gnsA1 GLN 223 HB2 -0.02 0.02 0.16 -0.04 2.15 2.27 3gnsA1 GLN 223 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.00 3gnsA1 GLN 223 HG2 0.02 0.20 -0.32 -0.04 2.40 2.26 3gnsA1 GLN 223 HG3 -0.03 -0.07 -0.07 -0.04 2.39 2.19 3gnsA1 GLN 223 HE21 -0.00 -0.08 -0.12 -0.04 6.97 6.73 3gnsA1 GLN 223 HE22 -0.02 0.52 -0.00 -0.04 7.69 8.15 3gnsA1 VAL 224 H -0.03 0.11 0.09 -0.55 8.24 7.85 3gnsA1 VAL 224 HA -0.08 0.15 0.32 -0.75 4.13 3.77 3gnsA1 VAL 224 HB -0.03 -0.07 0.08 -0.04 2.12 2.06 3gnsA1 VAL 224 HG13 -0.04 0.05 -0.17 -0.04 0.97 0.77 3gnsA1 VAL 224 HG23 -0.06 0.04 0.06 -0.04 0.95 0.94 3gnsA1 GLU 225 H -0.01 0.06 -0.51 -0.55 8.60 7.60 3gnsA1 GLU 225 HA -0.01 0.16 0.25 -0.75 4.29 3.93 3gnsA1 GLU 225 HB2 0.00 -0.15 0.02 -0.04 2.09 1.93 3gnsA1 GLU 225 HB3 0.01 0.04 -0.00 -0.04 1.99 2.00 3gnsA1 GLU 225 HG2 -0.00 0.07 0.01 -0.04 2.34 2.38 3gnsA1 GLU 225 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.27 3gnsA1 VAL 226 H -0.02 0.22 -0.72 -0.55 8.24 7.17 3gnsA1 VAL 226 HA 0.03 0.10 0.69 -0.75 4.13 4.20 3gnsA1 VAL 226 HB -0.01 0.05 0.22 -0.04 2.12 2.34 3gnsA1 VAL 226 HG13 0.05 -0.02 -0.22 -0.04 0.97 0.73 3gnsA1 VAL 226 HG23 0.05 0.02 -0.01 -0.04 0.95 0.97 3gnsA1 GLY 227 H -0.07 1.20 0.24 -0.55 8.43 9.26 3gnsA1 GLY 227 HA2 -0.14 -0.00 0.48 -0.51 4.01 3.84 3gnsA1 GLY 227 HA3 -0.15 -0.01 0.18 -0.51 4.01 3.52 3gnsA1 LYS 228 H -0.03 0.14 -0.61 -0.55 8.42 7.36 3gnsA1 LYS 228 HA -0.03 0.13 0.57 -0.75 4.32 4.23 3gnsA1 LYS 228 HB2 -0.02 -0.09 0.06 -0.04 1.87 1.78 3gnsA1 LYS 228 HB3 -0.01 0.02 -0.08 -0.04 1.79 1.68 3gnsA1 LYS 228 HG2 -0.04 0.02 -0.04 -0.04 1.46 1.36 3gnsA1 LYS 228 HG3 -0.03 -0.00 -0.20 -0.04 1.46 1.19 3gnsA1 LYS 228 HD2 -0.02 0.05 -0.05 -0.04 1.69 1.63 3gnsA1 LYS 228 HD3 -0.02 -0.00 -0.08 -0.04 1.68 1.53 3gnsA1 LYS 228 HE2 -0.01 -0.06 -0.06 -0.04 2.99 2.82 3gnsA1 LYS 228 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.92 3gnsA1 THR 229 H 0.01 0.25 -0.18 -0.55 8.28 7.81 3gnsA1 THR 229 HA 0.08 0.08 0.54 -0.75 4.39 4.34 3gnsA1 THR 229 HB 0.05 0.10 0.14 -0.04 4.32 4.56 3gnsA1 THR 229 HG23 0.10 -0.01 -0.22 -0.04 1.22 1.05 3gnsA1 ALA 230 H 0.02 0.47 -0.20 -0.55 8.40 8.15 3gnsA1 ALA 230 HA 0.09 0.00 0.36 -0.75 4.34 4.04 3gnsA1 ALA 230 HB3 -0.05 0.04 0.00 -0.04 1.41 1.37 3gnsA1 ALA 231 H -0.03 0.36 -0.50 -0.55 8.40 7.69 3gnsA1 ALA 231 HA -0.11 0.00 0.14 -0.75 4.34 3.62 3gnsA1 ALA 231 HB3 -0.04 0.03 0.02 -0.04 1.41 1.38 3gnsA1 TYR 232 H 0.14 0.29 -0.38 -0.55 8.29 7.79 3gnsA1 TYR 232 HA -0.02 -0.03 0.24 -0.75 4.56 4.00 3gnsA1 TYR 232 HB2 -0.01 -0.04 0.06 -0.04 3.06 3.03 3gnsA1 TYR 232 HB3 -0.01 0.14 0.20 -0.04 2.98 3.27 3gnsA1 TYR 232 HD2 -0.00 -0.00 -0.06 -0.04 7.15 7.04 3gnsA1 TYR 232 HE2 0.00 0.01 -0.17 -0.04 6.85 6.66 3gnsA1 LEU 233 H 0.08 0.52 -0.22 -0.55 8.37 8.20 3gnsA1 LEU 233 HA -0.34 -0.00 0.13 -0.75 4.35 3.38 3gnsA1 LEU 233 HB2 0.08 0.17 0.11 -0.04 1.64 1.97 3gnsA1 LEU 233 HB3 0.01 -0.03 -0.09 -0.04 1.64 1.49 3gnsA1 LEU 233 HG 0.02 0.01 -0.13 -0.04 1.64 1.50 3gnsA1 LEU 233 HD13 0.15 0.00 -0.11 -0.04 0.93 0.92 3gnsA1 LEU 233 HD23 0.13 -0.03 -0.22 -0.04 0.89 0.72 3gnsA1 LEU 234 H -0.08 0.53 -0.17 -0.55 8.37 8.10 3gnsA1 LEU 234 HA -0.01 -0.02 0.21 -0.75 4.35 3.78 3gnsA1 LEU 234 HB2 -0.24 0.06 -0.08 -0.04 1.64 1.33 3gnsA1 LEU 234 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 3gnsA1 LEU 234 HG -0.04 0.02 -0.10 -0.04 1.64 1.47 3gnsA1 LEU 234 HD13 -0.45 -0.03 -0.19 -0.04 0.93 0.22 3gnsA1 LEU 234 HD23 0.12 -0.03 -0.22 -0.04 0.89 0.71 3gnsA1 SER 235 H -0.12 0.36 -0.44 -0.55 8.46 7.71 3gnsA1 SER 235 HA -0.03 -0.03 0.13 -0.75 4.49 3.80 3gnsA1 SER 235 HB2 -0.03 0.01 0.10 -0.04 3.95 3.98 3gnsA1 SER 235 HB3 -0.06 0.29 0.09 -0.04 3.93 4.21 3gnsA1 ASP 236 H -0.01 0.80 0.14 -0.55 8.40 8.77 3gnsA1 ASP 236 HA -0.04 0.21 0.73 -0.75 4.63 4.78 3gnsA1 ASP 236 HB2 -0.01 -0.01 -0.41 -0.04 2.71 2.24 3gnsA1 ASP 236 HB3 -0.01 -0.04 -0.01 -0.04 2.70 2.60 3gnsA1 LEU 237 H -0.07 0.20 -0.28 -0.55 8.37 7.67 3gnsA1 LEU 237 HA 0.01 0.16 0.55 -0.75 4.35 4.32 3gnsA1 LEU 237 HB2 0.08 0.03 -0.07 -0.04 1.64 1.64 3gnsA1 LEU 237 HB3 0.15 -0.05 -0.02 -0.04 1.64 1.67 3gnsA1 LEU 237 HG 0.16 -0.06 -0.06 -0.04 1.64 1.64 3gnsA1 LEU 237 HD13 0.05 0.02 -0.08 -0.04 0.93 0.87 3gnsA1 LEU 237 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.86 3gnsA1 SER 238 H -0.29 0.46 -0.28 -0.55 8.46 7.80 3gnsA1 SER 238 HA -0.18 0.05 0.54 -0.75 4.49 4.14 3gnsA1 SER 238 HB2 -0.36 -0.08 0.09 -0.04 3.95 3.57 3gnsA1 SER 238 HB3 -1.75 -0.14 -0.17 -0.04 3.93 1.83 3gnsA1 SER 239 H -0.08 0.14 -0.99 -0.55 8.46 6.99 3gnsA1 SER 239 HA -0.05 0.10 0.35 -0.75 4.49 4.14 3gnsA1 SER 239 HB2 -0.02 0.17 -0.07 -0.04 3.95 4.00 3gnsA1 SER 239 HB3 -0.01 -0.11 -0.13 -0.04 3.93 3.65 3gnsA1 GLY 240 H -0.00 0.07 -0.36 -0.55 8.43 7.59 3gnsA1 GLY 240 HA2 -0.01 0.39 1.23 -0.51 4.01 5.11 3gnsA1 GLY 240 HA3 0.00 -0.09 0.32 -0.51 4.01 3.73 3gnsA1 VAL 241 H -0.03 0.84 -0.30 -0.55 8.24 8.20 3gnsA1 VAL 241 HA 0.01 0.08 0.83 -0.75 4.13 4.30 3gnsA1 VAL 241 HB -0.03 0.21 0.16 -0.04 2.12 2.42 3gnsA1 VAL 241 HG13 0.07 -0.05 -0.15 -0.04 0.97 0.80 3gnsA1 VAL 241 HG23 0.09 -0.04 -0.13 -0.04 0.95 0.82 3gnsA1 THR 242 H 0.00 0.29 0.16 -0.55 8.28 8.18 3gnsA1 THR 242 HA -0.02 0.10 0.48 -0.75 4.39 4.20 3gnsA1 THR 242 HB -0.03 0.20 -0.24 -0.04 4.32 4.21 3gnsA1 THR 242 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.05 3gnsA1 GLY 243 H -0.02 0.92 0.35 -0.55 8.43 9.13 3gnsA1 GLY 243 HA2 -0.01 0.09 0.26 -0.51 4.01 3.84 3gnsA1 GLY 243 HA3 -0.00 0.07 0.71 -0.51 4.01 4.28 3gnsA1 GLU 244 H 0.01 0.04 -0.39 -0.55 8.60 7.71 3gnsA1 GLU 244 HA 0.01 0.16 0.59 -0.75 4.29 4.30 3gnsA1 GLU 244 HB2 0.04 0.01 -0.07 -0.04 2.09 2.02 3gnsA1 GLU 244 HB3 0.04 -0.03 -0.13 -0.04 1.99 1.83 3gnsA1 GLU 244 HG2 0.02 0.05 -0.15 -0.04 2.34 2.22 3gnsA1 GLU 244 HG3 0.04 0.03 -0.06 -0.04 2.34 2.31 3gnsA1 ASN 245 H 0.01 0.26 0.08 -0.55 8.53 8.32 3gnsA1 ASN 245 HA -0.04 0.41 0.90 -0.75 4.76 5.27 3gnsA1 ASN 245 HB2 -0.04 0.04 -0.12 -0.04 2.88 2.72 3gnsA1 ASN 245 HB3 -0.05 -0.01 0.10 -0.04 2.79 2.78 3gnsA1 ASN 245 HD21 -0.22 -0.07 -0.14 -0.04 7.03 6.56 3gnsA1 ASN 245 HD22 -0.09 -0.02 -0.11 -0.04 7.74 7.48 3gnsA1 ILE 246 H -0.04 0.59 0.30 -0.55 8.25 8.55 3gnsA1 ILE 246 HA 0.03 0.15 0.70 -0.75 4.18 4.31 3gnsA1 ILE 246 HB 0.04 -0.01 0.11 -0.04 1.89 1.99 3gnsA1 ILE 246 HG12 0.05 0.04 -0.22 -0.04 1.49 1.31 3gnsA1 ILE 246 HG13 0.07 0.04 -0.20 -0.04 1.21 1.08 3gnsA1 ILE 246 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 3gnsA1 ILE 246 HD13 0.15 0.02 -0.09 -0.04 0.88 0.92 3gnsA1 HIS 247 H 0.12 0.28 0.12 -0.55 8.41 8.39 3gnsA1 HIS 247 HA 0.02 0.20 0.69 -0.75 4.63 4.79 3gnsA1 HIS 247 HB2 -0.11 0.02 0.27 -0.04 3.26 3.40 3gnsA1 HIS 247 HB3 0.09 -0.13 0.08 -0.04 3.20 3.20 3gnsA1 HIS 247 HD2 0.08 -0.01 -0.02 -0.04 6.97 6.97 3gnsA1 HIS 247 HE1 -0.11 0.06 -0.04 -0.04 7.75 7.62 3gnsA1 VAL 248 H 0.07 0.22 -0.08 -0.55 8.24 7.89 3gnsA1 VAL 248 HA 0.09 0.17 0.84 -0.75 4.13 4.47 3gnsA1 VAL 248 HB 0.06 -0.03 0.12 -0.04 2.12 2.24 3gnsA1 VAL 248 HG13 0.05 -0.00 -0.05 -0.04 0.97 0.92 3gnsA1 VAL 248 HG23 0.04 0.03 0.05 -0.04 0.95 1.03 3gnsA1 ASP 249 H 0.16 0.24 -0.18 -0.55 8.40 8.07 3gnsA1 ASP 249 HA 0.09 0.19 0.83 -0.75 4.63 4.99 3gnsA1 ASP 249 HB2 0.15 0.04 0.25 -0.04 2.71 3.11 3gnsA1 ASP 249 HB3 0.18 0.11 -0.11 -0.04 2.70 2.84 3gnsA1 SER 250 H 0.07 0.19 -0.06 -0.55 8.46 8.12 3gnsA1 SER 250 HA 0.05 0.09 0.27 -0.75 4.49 4.15 3gnsA1 SER 250 HB2 0.03 0.03 -0.20 -0.04 3.95 3.77 3gnsA1 SER 250 HB3 0.04 -0.09 0.11 -0.04 3.93 3.94 3gnsA1 GLY 251 H 0.14 -0.07 -0.86 -0.55 8.43 7.09 3gnsA1 GLY 251 HA2 0.02 0.02 0.22 -0.51 4.01 3.77 3gnsA1 GLY 251 HA3 0.00 0.32 0.91 -0.51 4.01 4.73 3gnsA1 PHE 252 H 0.22 0.44 0.17 -0.55 8.34 8.61 3gnsA1 PHE 252 HA -0.08 0.15 0.25 -0.75 4.62 4.18 3gnsA1 PHE 252 HB2 -0.00 0.08 0.19 -0.04 3.15 3.37 3gnsA1 PHE 252 HB3 0.02 -0.06 0.17 -0.04 3.06 3.14 3gnsA1 PHE 252 HD2 -0.00 -0.00 -0.09 -0.04 7.28 7.14 3gnsA1 PHE 252 HE2 -0.00 0.05 -0.10 -0.04 7.38 7.29 3gnsA1 PHE 252 HZ -0.00 0.05 -0.08 -0.04 7.32 7.25 3gnsA1 HIS 253 H 0.12 0.03 -0.06 -0.55 8.41 7.96 3gnsA1 HIS 253 HA -0.16 0.05 0.39 -0.75 4.63 4.16 3gnsA1 HIS 253 HB2 -0.41 0.03 0.08 -0.04 3.26 2.93 3gnsA1 HIS 253 HB3 -0.50 -0.07 0.10 -0.04 3.20 2.68 3gnsA1 HIS 253 HD2 -0.20 0.03 -0.22 -0.04 6.97 6.54 3gnsA1 HIS 253 HE1 -0.05 0.02 -0.00 -0.04 7.75 7.67 3gnsA1 ALA 254 H -0.73 0.31 -0.53 -0.55 8.40 6.90 3gnsA1 ALA 254 HA -0.30 0.09 0.59 -0.75 4.34 3.96 3gnsA1 ALA 254 HB3 -0.38 0.05 0.08 -0.04 1.41 1.12 3gnsA1 ILE 255 H -0.34 0.28 0.05 -0.55 8.25 7.69 3gnsA1 ILE 255 HA -0.19 0.06 0.49 -0.75 4.18 3.79 3gnsA1 ILE 255 HB -0.76 0.25 0.23 -0.04 1.89 1.57 3gnsA1 ILE 255 HG12 -0.28 -0.08 -0.03 -0.04 1.49 1.07 3gnsA1 ILE 255 HG13 -0.21 -0.05 0.02 -0.04 1.21 0.92 3gnsA1 ILE 255 HG23 -0.63 -0.05 -0.25 -0.04 0.93 -0.04 3gnsA1 ILE 255 HD13 -0.09 0.01 0.12 -0.04 0.88 0.88 3gnsA1 LYS 256 H -0.23 0.14 -0.87 -0.55 8.42 6.91 3gnsA1 LYS 256 HA -0.11 0.17 0.58 -0.75 4.32 4.21 3gnsA1 LYS 256 HB2 -0.06 -0.04 0.06 -0.04 1.87 1.78 3gnsA1 LYS 256 HB3 -0.11 -0.02 -0.08 -0.04 1.79 1.54 3gnsA1 LYS 256 HG2 -0.20 0.15 -0.00 -0.04 1.46 1.36 3gnsA1 LYS 256 HG3 -0.06 -0.05 0.13 -0.04 1.46 1.44 3gnsA1 LYS 256 HD2 -0.15 -0.12 -0.03 -0.04 1.69 1.35 3gnsA1 LYS 256 HD3 -0.04 -0.05 0.00 -0.04 1.68 1.55 3gnsA1 LYS 256 HE2 -0.14 0.04 -0.11 -0.04 2.99 2.74 3gnsA1 LYS 256 HE3 -0.42 -0.01 -0.22 -0.04 2.99 2.30