============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 5 0.840 -23.250 -7.997 24.353 -99.200 -91.000 HIS 6 0.900 -20.226 -5.673 32.444 -99.200 -91.000 TYR 39 0.840 -10.126 -28.984 38.356 -99.200 -91.000 PHE 42 1.000 -15.329 -20.221 41.354 -99.200 -91.000 PHE 46 1.000 -13.647 -26.943 35.780 -99.200 -91.000 HIS 65 0.900 -25.894 -22.487 38.932 -99.200 -91.000 HIS 68 0.900 -17.147 -26.629 32.856 -99.200 -91.000 PHE 74 1.000 -9.879 -21.107 15.017 -99.200 -91.000 TYR 90 0.840 -18.205 -17.041 21.721 -99.200 -91.000 TYR 102 0.840 -27.893 -19.688 34.376 -99.200 -91.000 PHE 115 1.000 -8.744 -25.738 22.385 -99.200 -91.000 HIS 128 0.900 -18.142 -16.541 14.917 -99.200 -91.000 TYR 143 0.840 -14.249 -11.160 33.799 -99.200 -91.000 TRP 149 1.040 -5.997 -8.889 22.868 -99.200 -91.000 TRP6 149 1.020 -6.910 -10.984 22.456 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gqoA1 LYS 0 HA -0.00 -0.07 0.14 -0.75 4.32 3.63 3gqoA1 LYS 0 HB2 0.00 -0.08 0.03 -0.04 1.87 1.78 3gqoA1 LYS 0 HB3 0.00 0.01 0.11 -0.04 1.79 1.87 3gqoA1 LYS 0 HG2 -0.00 0.03 -0.30 -0.04 1.46 1.15 3gqoA1 LYS 0 HG3 0.00 -0.06 -0.08 -0.04 1.46 1.28 3gqoA1 LYS 0 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 3gqoA1 LYS 0 HD3 0.01 0.14 -0.35 -0.04 1.68 1.44 3gqoA1 LYS 0 HE2 0.00 -0.07 -0.04 -0.04 2.99 2.84 3gqoA1 LYS 0 HE3 0.01 0.27 -0.11 -0.04 2.99 3.12 3gqoA1 ALA 1 H -0.01 0.06 0.10 -0.55 8.40 8.00 3gqoA1 ALA 1 HA -0.00 0.39 1.27 -0.75 4.34 5.24 3gqoA1 ALA 1 HB3 0.00 -0.03 0.01 -0.04 1.41 1.35 3gqoA1 PRO 2 HA -0.11 0.16 0.31 -0.51 4.44 4.29 3gqoA1 PRO 2 HB2 -0.45 -0.06 -0.10 -0.04 2.28 1.63 3gqoA1 PRO 2 HB3 -0.11 -0.04 -0.16 -0.04 2.02 1.66 3gqoA1 PRO 2 HG2 0.01 -0.12 -0.00 -0.04 2.03 1.88 3gqoA1 PRO 2 HG3 0.02 0.05 0.16 -0.04 2.03 2.22 3gqoA1 PRO 2 HD2 0.01 -0.04 0.27 -0.04 3.68 3.89 3gqoA1 PRO 2 HD3 0.00 0.43 0.32 -0.04 3.65 4.35 3gqoA1 SER 3 H -0.22 0.47 0.34 -0.55 8.46 8.50 3gqoA1 SER 3 HA -0.09 0.19 0.89 -0.75 4.49 4.73 3gqoA1 SER 3 HB2 -0.03 -0.12 0.12 -0.04 3.95 3.87 3gqoA1 SER 3 HB3 0.01 -0.02 0.04 -0.04 3.93 3.91 3gqoA1 TYR 4 H 0.12 0.28 0.18 -0.55 8.29 8.32 3gqoA1 TYR 4 HA 0.02 0.29 1.02 -0.75 4.56 5.13 3gqoA1 TYR 4 HB2 0.00 0.02 0.06 -0.04 3.06 3.11 3gqoA1 TYR 4 HB3 -0.02 -0.08 0.00 -0.04 2.98 2.84 3gqoA1 TYR 4 HD2 -0.01 -0.01 -0.08 -0.04 7.15 7.01 3gqoA1 TYR 4 HE2 -0.01 0.02 -0.16 -0.04 6.85 6.66 3gqoA1 HIS 5 H -0.07 0.69 0.38 -0.55 8.41 8.86 3gqoA1 HIS 5 HA 0.04 0.13 0.59 -0.75 4.63 4.64 3gqoA1 HIS 5 HB2 0.00 -0.01 0.11 -0.04 3.26 3.32 3gqoA1 HIS 5 HB3 0.02 0.07 0.00 -0.04 3.20 3.25 3gqoA1 HIS 5 HD2 -0.03 0.06 -0.23 -0.04 6.97 6.72 3gqoA1 HIS 5 HE1 0.01 0.01 -0.31 -0.04 7.75 7.42 3gqoA1 VAL 6 H 0.08 0.17 0.17 -0.55 8.24 8.11 3gqoA1 VAL 6 HA -0.08 0.25 0.81 -0.75 4.13 4.35 3gqoA1 VAL 6 HB 0.01 0.01 0.09 -0.04 2.12 2.19 3gqoA1 VAL 6 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.79 3gqoA1 VAL 6 HG23 0.00 -0.01 -0.24 -0.04 0.95 0.67 3gqoA1 VAL 7 H -0.21 0.65 0.30 -0.55 8.24 8.42 3gqoA1 VAL 7 HA -0.12 0.12 0.70 -0.75 4.13 4.07 3gqoA1 VAL 7 HB -1.17 -0.02 -0.02 -0.04 2.12 0.86 3gqoA1 VAL 7 HG13 -0.27 -0.01 -0.31 -0.04 0.97 0.34 3gqoA1 VAL 7 HG23 -0.10 0.01 -0.32 -0.04 0.95 0.50 3gqoA1 ARG 8 H -0.06 0.21 0.03 -0.55 8.46 8.08 3gqoA1 ARG 8 HA 0.00 0.09 0.68 -0.75 4.34 4.36 3gqoA1 ARG 8 HB2 0.02 -0.08 -0.04 -0.04 1.90 1.76 3gqoA1 ARG 8 HB3 0.00 0.05 0.12 -0.04 1.80 1.94 3gqoA1 ARG 8 HG2 0.02 0.08 -0.33 -0.04 1.67 1.40 3gqoA1 ARG 8 HG3 0.03 -0.13 -0.37 -0.04 1.67 1.16 3gqoA1 ARG 8 HD2 0.03 -0.15 -0.30 -0.04 3.22 2.76 3gqoA1 ARG 8 HD3 0.02 0.05 -0.07 -0.04 3.22 3.18 3gqoA1 GLY 9 H 0.10 0.67 0.36 -0.55 8.43 9.01 3gqoA1 GLY 9 HA2 0.08 0.01 0.29 -0.51 4.01 3.88 3gqoA1 GLY 9 HA3 0.15 0.13 0.38 -0.51 4.01 4.15 3gqoA1 ASP 10 H 0.12 0.22 0.09 -0.55 8.40 8.28 3gqoA1 ASP 10 HA 0.07 0.03 0.59 -0.75 4.63 4.56 3gqoA1 ASP 10 HB2 0.04 0.05 0.08 -0.04 2.71 2.84 3gqoA1 ASP 10 HB3 0.05 0.08 0.13 -0.04 2.70 2.92 3gqoA1 ILE 11 H -0.02 0.15 0.15 -0.55 8.25 7.97 3gqoA1 ILE 11 HA -0.99 0.12 0.19 -0.75 4.18 2.75 3gqoA1 ILE 11 HB -0.26 0.00 0.04 -0.04 1.89 1.63 3gqoA1 ILE 11 HG12 -0.33 0.07 -0.02 -0.04 1.49 1.16 3gqoA1 ILE 11 HG13 -1.19 0.01 -0.02 -0.04 1.21 -0.03 3gqoA1 ILE 11 HG23 -0.06 -0.00 -0.04 -0.04 0.93 0.79 3gqoA1 ILE 11 HD13 -0.08 0.02 -0.22 -0.04 0.88 0.56 3gqoA1 ALA 12 H -0.02 -0.04 -0.45 -0.55 8.40 7.35 3gqoA1 ALA 12 HA 0.17 0.15 0.39 -0.75 4.34 4.30 3gqoA1 ALA 12 HB3 0.01 -0.02 -0.10 -0.04 1.41 1.26 3gqoA1 THR 13 H 0.01 0.41 -0.53 -0.55 8.28 7.61 3gqoA1 THR 13 HA 0.09 0.28 0.85 -0.75 4.39 4.85 3gqoA1 THR 13 HB 0.06 0.00 0.11 -0.04 4.32 4.46 3gqoA1 THR 13 HG23 0.03 -0.03 -0.12 -0.04 1.22 1.05 3gqoA1 ALA 14 H -0.04 0.35 -0.31 -0.55 8.40 7.86 3gqoA1 ALA 14 HA 0.19 -0.04 0.39 -0.75 4.34 4.12 3gqoA1 ALA 14 HB3 -0.18 -0.02 0.04 -0.04 1.41 1.20 3gqoA1 THR 15 H 0.11 0.04 0.12 -0.55 8.28 8.01 3gqoA1 THR 15 HA 0.03 0.21 0.52 -0.75 4.39 4.39 3gqoA1 THR 15 HB 0.02 0.01 0.04 -0.04 4.32 4.35 3gqoA1 THR 15 HG23 0.05 0.01 -0.00 -0.04 1.22 1.24 3gqoA1 GLU 16 H 0.05 -0.08 -0.21 -0.55 8.60 7.80 3gqoA1 GLU 16 HA -0.02 0.01 0.31 -0.75 4.29 3.83 3gqoA1 GLU 16 HB2 -0.02 -0.02 -0.08 -0.04 2.09 1.94 3gqoA1 GLU 16 HB3 -0.05 0.09 -0.11 -0.04 1.99 1.87 3gqoA1 GLU 16 HG2 0.05 0.03 -0.40 -0.04 2.34 1.98 3gqoA1 GLU 16 HG3 0.05 0.03 -0.16 -0.04 2.34 2.21 3gqoA1 GLY 17 H -0.11 0.10 0.20 -0.55 8.43 8.07 3gqoA1 GLY 17 HA2 -0.18 0.19 0.50 -0.51 4.01 4.01 3gqoA1 GLY 17 HA3 -0.22 -0.02 0.40 -0.51 4.01 3.67 3gqoA1 VAL 18 H -0.20 0.10 -0.19 -0.55 8.24 7.41 3gqoA1 VAL 18 HA -0.28 0.40 1.08 -0.75 4.13 4.58 3gqoA1 VAL 18 HB -0.33 -0.01 0.13 -0.04 2.12 1.87 3gqoA1 VAL 18 HG13 -0.24 0.00 -0.18 -0.04 0.97 0.52 3gqoA1 VAL 18 HG23 -1.19 -0.02 -0.11 -0.04 0.95 -0.41 3gqoA1 ILE 19 H -0.19 0.62 0.32 -0.55 8.25 8.44 3gqoA1 ILE 19 HA -0.11 0.15 1.11 -0.75 4.18 4.57 3gqoA1 ILE 19 HB -0.18 -0.03 -0.01 -0.04 1.89 1.63 3gqoA1 ILE 19 HG12 -0.14 -0.06 -0.14 -0.04 1.49 1.10 3gqoA1 ILE 19 HG13 -0.20 0.06 -0.43 -0.04 1.21 0.59 3gqoA1 ILE 19 HG23 -0.11 -0.01 -0.17 -0.04 0.93 0.60 3gqoA1 ILE 19 HD13 -0.16 0.04 -0.11 -0.04 0.88 0.61 3gqoA1 ILE 20 H -0.05 0.79 0.42 -0.55 8.25 8.86 3gqoA1 ILE 20 HA -0.10 0.20 1.05 -0.75 4.18 4.57 3gqoA1 ILE 20 HB 0.02 -0.04 0.33 -0.04 1.89 2.16 3gqoA1 ILE 20 HG12 0.06 -0.04 -0.02 -0.04 1.49 1.45 3gqoA1 ILE 20 HG13 -0.01 0.07 0.05 -0.04 1.21 1.28 3gqoA1 ILE 20 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 3gqoA1 ILE 20 HD13 0.01 -0.02 -0.25 -0.04 0.88 0.58 3gqoA1 ASN 21 H -0.18 0.71 0.22 -0.55 8.53 8.74 3gqoA1 ASN 21 HA -0.04 0.07 0.84 -0.75 4.76 4.88 3gqoA1 ASN 21 HB2 -0.27 0.10 -0.10 -0.04 2.88 2.57 3gqoA1 ASN 21 HB3 -0.17 -0.05 0.06 -0.04 2.79 2.59 3gqoA1 ASN 21 HD21 0.29 -0.05 -0.16 -0.04 7.03 7.06 3gqoA1 ASN 21 HD22 0.48 0.06 -0.13 -0.04 7.74 8.10 3gqoA1 ALA 22 H -0.00 0.05 0.07 -0.55 8.40 7.97 3gqoA1 ALA 22 HA -0.03 0.27 0.93 -0.75 4.34 4.76 3gqoA1 ALA 22 HB3 -0.03 -0.06 0.17 -0.04 1.41 1.45 3gqoA1 ALA 23 H 0.01 0.85 0.24 -0.55 8.40 8.95 3gqoA1 ALA 23 HA 0.02 0.08 0.59 -0.75 4.34 4.28 3gqoA1 ALA 23 HB3 0.06 0.02 -0.15 -0.04 1.41 1.30 3gqoA1 ASN 24 H 0.02 0.15 0.11 -0.55 8.53 8.26 3gqoA1 ASN 24 HA 0.24 0.23 0.79 -0.75 4.76 5.26 3gqoA1 ASN 24 HB2 0.14 -0.04 0.13 -0.04 2.88 3.07 3gqoA1 ASN 24 HB3 0.12 0.04 0.09 -0.04 2.79 3.00 3gqoA1 ASN 24 HD21 -0.02 0.72 0.04 -0.04 7.03 7.73 3gqoA1 ASN 24 HD22 -0.02 -0.12 -0.01 -0.04 7.74 7.54 3gqoA1 SER 25 H 0.11 0.15 0.10 -0.55 8.46 8.28 3gqoA1 SER 25 HA 0.02 0.40 0.47 -0.75 4.49 4.63 3gqoA1 SER 25 HB2 0.03 -0.08 0.14 -0.04 3.95 3.99 3gqoA1 SER 25 HB3 0.01 0.05 -0.05 -0.04 3.93 3.90 3gqoA1 LYS 26 H 0.03 -0.05 -0.42 -0.55 8.42 7.43 3gqoA1 LYS 26 HA -0.00 0.19 0.45 -0.75 4.32 4.21 3gqoA1 LYS 26 HB2 0.01 -0.10 -0.06 -0.04 1.87 1.68 3gqoA1 LYS 26 HB3 -0.00 0.11 -0.00 -0.04 1.79 1.85 3gqoA1 LYS 26 HG2 0.02 -0.12 -0.03 -0.04 1.46 1.30 3gqoA1 LYS 26 HG3 0.01 0.05 -0.04 -0.04 1.46 1.44 3gqoA1 LYS 26 HD2 -0.00 0.07 -0.05 -0.04 1.69 1.67 3gqoA1 LYS 26 HD3 0.00 0.07 -0.30 -0.04 1.68 1.42 3gqoA1 LYS 26 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.88 3gqoA1 LYS 26 HE3 -0.00 0.05 -0.06 -0.04 2.99 2.94 3gqoA1 GLY 27 H 0.01 0.16 -0.33 -0.55 8.43 7.72 3gqoA1 GLY 27 HA2 -0.03 -0.03 0.18 -0.51 4.01 3.62 3gqoA1 GLY 27 HA3 -0.04 0.34 0.13 -0.51 4.01 3.93 3gqoA1 GLN 28 H -0.02 -0.09 -0.30 -0.55 8.47 7.52 3gqoA1 GLN 28 HA -0.10 0.29 0.89 -0.75 4.36 4.68 3gqoA1 GLN 28 HB2 -0.04 -0.11 -0.13 -0.04 2.15 1.83 3gqoA1 GLN 28 HB3 -0.08 0.08 -0.14 -0.04 2.02 1.84 3gqoA1 GLN 28 HG2 -0.07 -0.03 -0.03 -0.04 2.40 2.23 3gqoA1 GLN 28 HG3 -0.11 0.06 0.04 -0.04 2.39 2.33 3gqoA1 GLN 28 HE21 -0.02 0.08 0.00 -0.04 6.97 6.99 3gqoA1 GLN 28 HE22 -0.03 -0.05 -0.01 -0.04 7.69 7.56 3gqoA1 PRO 29 HA -0.11 -0.06 0.40 -0.51 4.44 4.16 3gqoA1 PRO 29 HB2 -0.24 0.09 -0.05 -0.04 2.28 2.03 3gqoA1 PRO 29 HB3 -0.58 0.03 0.01 -0.04 2.02 1.45 3gqoA1 PRO 29 HG2 -0.42 0.03 0.04 -0.04 2.03 1.64 3gqoA1 PRO 29 HG3 -1.81 0.09 0.04 -0.04 2.03 0.31 3gqoA1 PRO 29 HD2 -0.31 0.10 0.18 -0.04 3.68 3.60 3gqoA1 PRO 29 HD3 -0.59 0.20 0.17 -0.04 3.65 3.39 3gqoA1 GLY 30 H -0.05 -0.01 -0.08 -0.55 8.43 7.75 3gqoA1 GLY 30 HA2 -0.05 0.02 0.36 -0.51 4.01 3.83 3gqoA1 GLY 30 HA3 -0.05 0.03 0.27 -0.51 4.01 3.75 3gqoA1 GLY 31 H -0.04 0.07 0.12 -0.55 8.43 8.03 3gqoA1 GLY 31 HA2 -0.02 0.28 0.63 -0.51 4.01 4.40 3gqoA1 GLY 31 HA3 -0.03 0.04 0.41 -0.51 4.01 3.92 3gqoA1 GLY 32 H -0.02 0.18 0.12 -0.55 8.43 8.16 3gqoA1 GLY 32 HA2 -0.02 0.09 0.36 -0.51 4.01 3.92 3gqoA1 GLY 32 HA3 -0.04 -0.03 0.42 -0.51 4.01 3.85 3gqoA1 VAL 33 H -0.01 0.11 0.23 -0.55 8.24 8.03 3gqoA1 VAL 33 HA 0.02 0.09 0.42 -0.75 4.13 3.91 3gqoA1 VAL 33 HB 0.02 0.02 0.12 -0.04 2.12 2.24 3gqoA1 VAL 33 HG13 0.02 0.00 0.13 -0.04 0.97 1.08 3gqoA1 VAL 33 HG23 0.03 0.04 -0.03 -0.04 0.95 0.94 3gqoA1 CYS 34 H 0.02 0.11 -0.01 -0.55 8.50 8.07 3gqoA1 CYS 34 HA 0.24 0.09 0.34 -0.75 4.58 4.49 3gqoA1 CYS 34 HB2 0.05 0.22 0.15 -0.04 2.97 3.35 3gqoA1 CYS 34 HB3 0.02 0.03 0.13 -0.04 2.97 3.11 3gqoA1 GLY 35 H 0.03 0.40 -0.57 -0.55 8.43 7.74 3gqoA1 GLY 35 HA2 0.02 0.10 0.37 -0.51 4.01 3.99 3gqoA1 GLY 35 HA3 0.01 0.13 0.07 -0.51 4.01 3.70 3gqoA1 ALA 36 H 0.05 0.23 -0.45 -0.55 8.40 7.69 3gqoA1 ALA 36 HA 0.00 0.13 0.58 -0.75 4.34 4.30 3gqoA1 ALA 36 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 3gqoA1 LEU 37 H 0.17 0.41 -0.16 -0.55 8.37 8.24 3gqoA1 LEU 37 HA 0.24 0.10 0.53 -0.75 4.35 4.47 3gqoA1 LEU 37 HB2 0.42 0.06 0.08 -0.04 1.64 2.16 3gqoA1 LEU 37 HB3 0.49 0.05 -0.08 -0.04 1.64 2.06 3gqoA1 LEU 37 HG 0.12 -0.04 -0.10 -0.04 1.64 1.58 3gqoA1 LEU 37 HD13 0.04 0.01 -0.20 -0.04 0.93 0.74 3gqoA1 LEU 37 HD23 0.19 0.01 -0.16 -0.04 0.89 0.90 3gqoA1 TYR 38 H 0.16 0.37 -0.19 -0.55 8.29 8.08 3gqoA1 TYR 38 HA -0.40 0.10 0.33 -0.75 4.56 3.84 3gqoA1 TYR 38 HB2 -0.84 0.03 0.05 -0.04 3.06 2.26 3gqoA1 TYR 38 HB3 -0.29 0.04 0.01 -0.04 2.98 2.70 3gqoA1 TYR 38 HD2 -1.11 0.01 -0.07 -0.04 7.15 5.94 3gqoA1 TYR 38 HE2 -0.17 0.05 0.00 -0.04 6.85 6.69 3gqoA1 LYS 39 H -0.02 0.18 -0.50 -0.55 8.42 7.53 3gqoA1 LYS 39 HA -0.16 0.05 0.48 -0.75 4.32 3.94 3gqoA1 LYS 39 HB2 -0.04 0.20 0.17 -0.04 1.87 2.16 3gqoA1 LYS 39 HB3 -0.09 0.07 0.02 -0.04 1.79 1.76 3gqoA1 LYS 39 HG2 -0.10 0.01 0.00 -0.04 1.46 1.34 3gqoA1 LYS 39 HG3 -0.06 -0.03 0.04 -0.04 1.46 1.37 3gqoA1 LYS 39 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 3gqoA1 LYS 39 HD3 -0.07 -0.00 -0.04 -0.04 1.68 1.53 3gqoA1 LYS 39 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.90 3gqoA1 LYS 39 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 3gqoA1 LYS 40 H -0.19 0.12 -0.45 -0.55 8.42 7.34 3gqoA1 LYS 40 HA -0.34 0.19 0.85 -0.75 4.32 4.26 3gqoA1 LYS 40 HB2 -0.39 -0.04 -0.00 -0.04 1.87 1.39 3gqoA1 LYS 40 HB3 -1.22 0.04 0.06 -0.04 1.79 0.63 3gqoA1 LYS 40 HG2 -1.19 0.04 -0.02 -0.04 1.46 0.25 3gqoA1 LYS 40 HG3 -0.51 -0.02 0.12 -0.04 1.46 1.01 3gqoA1 LYS 40 HD2 -0.21 -0.04 -0.02 -0.04 1.69 1.38 3gqoA1 LYS 40 HD3 -0.24 -0.04 -0.05 -0.04 1.68 1.30 3gqoA1 LYS 40 HE2 -0.13 -0.01 -0.00 -0.04 2.99 2.81 3gqoA1 LYS 40 HE3 -0.08 -0.07 -0.02 -0.04 2.99 2.77 3gqoA1 PHE 41 H -0.06 0.45 -0.10 -0.55 8.34 8.08 3gqoA1 PHE 41 HA 0.02 0.16 0.92 -0.75 4.62 4.97 3gqoA1 PHE 41 HB2 0.17 0.08 0.15 -0.04 3.15 3.52 3gqoA1 PHE 41 HB3 0.09 -0.12 0.12 -0.04 3.06 3.11 3gqoA1 PHE 41 HD2 0.04 -0.05 -0.02 -0.04 7.28 7.21 3gqoA1 PHE 41 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.30 3gqoA1 PHE 41 HZ -0.01 0.11 -0.05 -0.04 7.32 7.33 3gqoA1 PRO 42 HA -0.17 0.05 0.37 -0.51 4.44 4.19 3gqoA1 PRO 42 HB2 -0.16 0.02 -0.03 -0.04 2.28 2.07 3gqoA1 PRO 42 HB3 -0.68 0.09 0.10 -0.04 2.02 1.50 3gqoA1 PRO 42 HG2 -0.06 -0.05 0.03 -0.04 2.03 1.91 3gqoA1 PRO 42 HG3 -0.19 0.07 -0.00 -0.04 2.03 1.86 3gqoA1 PRO 42 HD2 -0.06 0.20 -0.14 -0.04 3.68 3.64 3gqoA1 PRO 42 HD3 -0.23 0.27 -0.34 -0.04 3.65 3.30 3gqoA1 GLU 43 H 0.13 0.08 -0.34 -0.55 8.60 7.92 3gqoA1 GLU 43 HA 0.11 0.11 0.38 -0.75 4.29 4.13 3gqoA1 GLU 43 HB2 0.12 -0.04 -0.01 -0.04 2.09 2.11 3gqoA1 GLU 43 HB3 0.08 0.03 0.13 -0.04 1.99 2.19 3gqoA1 GLU 43 HG2 0.07 -0.02 0.08 -0.04 2.34 2.43 3gqoA1 GLU 43 HG3 0.06 0.02 0.07 -0.04 2.34 2.45 3gqoA1 SER 44 H 0.30 0.35 -0.34 -0.55 8.46 8.22 3gqoA1 SER 44 HA 0.11 0.14 0.21 -0.75 4.49 4.20 3gqoA1 SER 44 HB2 0.13 0.04 0.06 -0.04 3.95 4.14 3gqoA1 SER 44 HB3 -0.01 -0.03 0.15 -0.04 3.93 4.01 3gqoA1 PHE 45 H 0.43 0.45 -0.69 -0.55 8.34 7.97 3gqoA1 PHE 45 HA 0.06 0.04 0.84 -0.75 4.62 4.80 3gqoA1 PHE 45 HB2 0.29 0.27 0.12 -0.04 3.15 3.78 3gqoA1 PHE 45 HB3 0.08 -0.07 -0.00 -0.04 3.06 3.03 3gqoA1 PHE 45 HD2 0.10 0.11 -0.14 -0.04 7.28 7.30 3gqoA1 PHE 45 HE2 0.17 -0.03 -0.36 -0.04 7.38 7.11 3gqoA1 PHE 45 HZ 0.21 -0.07 -0.09 -0.04 7.32 7.33 3gqoA1 ASP 46 H -0.09 0.06 0.16 -0.55 8.40 7.99 3gqoA1 ASP 46 HA 0.07 0.30 0.98 -0.75 4.63 5.22 3gqoA1 ASP 46 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 3gqoA1 ASP 46 HB3 0.02 0.05 0.02 -0.04 2.70 2.74 3gqoA1 LEU 47 H 0.00 -0.01 0.13 -0.55 8.37 7.94 3gqoA1 LEU 47 HA -0.01 0.38 0.36 -0.75 4.35 4.33 3gqoA1 LEU 47 HB2 0.02 0.16 0.02 -0.04 1.64 1.81 3gqoA1 LEU 47 HB3 -0.01 -0.06 0.14 -0.04 1.64 1.67 3gqoA1 LEU 47 HG 0.11 -0.01 -0.38 -0.04 1.64 1.32 3gqoA1 LEU 47 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 3gqoA1 LEU 47 HD23 -0.10 -0.01 0.08 -0.04 0.89 0.82 3gqoA1 GLN 48 H -0.04 -0.06 -0.26 -0.55 8.47 7.56 3gqoA1 GLN 48 HA -0.01 0.19 0.83 -0.75 4.36 4.61 3gqoA1 GLN 48 HB2 -0.02 -0.06 -0.02 -0.04 2.15 2.01 3gqoA1 GLN 48 HB3 -0.01 0.03 0.04 -0.04 2.02 2.03 3gqoA1 GLN 48 HG2 -0.01 0.07 -0.26 -0.04 2.40 2.16 3gqoA1 GLN 48 HG3 -0.01 -0.04 -0.04 -0.04 2.39 2.27 3gqoA1 GLN 48 HE21 0.00 -0.08 -0.03 -0.04 6.97 6.82 3gqoA1 GLN 48 HE22 0.00 0.18 -0.27 -0.04 7.69 7.55 3gqoA1 PRO 49 HA -0.01 0.10 0.28 -0.51 4.44 4.30 3gqoA1 PRO 49 HB2 -0.01 -0.06 -0.06 -0.04 2.28 2.10 3gqoA1 PRO 49 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 3gqoA1 PRO 49 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.01 3gqoA1 PRO 49 HG3 -0.01 0.03 0.09 -0.04 2.03 2.09 3gqoA1 PRO 49 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 3gqoA1 PRO 49 HD3 -0.01 0.21 0.20 -0.04 3.65 4.01 3gqoA1 ILE 50 H -0.00 0.53 0.16 -0.55 8.25 8.39 3gqoA1 ILE 50 HA -0.01 0.11 0.56 -0.75 4.18 4.08 3gqoA1 ILE 50 HB 0.00 -0.08 -0.13 -0.04 1.89 1.64 3gqoA1 ILE 50 HG12 -0.01 0.02 -0.15 -0.04 1.49 1.30 3gqoA1 ILE 50 HG13 -0.03 0.19 -0.72 -0.04 1.21 0.61 3gqoA1 ILE 50 HG23 0.01 0.06 -0.29 -0.04 0.93 0.67 3gqoA1 ILE 50 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.64 3gqoA1 GLU 51 H -0.01 0.15 0.01 -0.55 8.60 8.21 3gqoA1 GLU 51 HA -0.01 0.02 0.54 -0.75 4.29 4.08 3gqoA1 GLU 51 HB2 -0.01 -0.00 0.02 -0.04 2.09 2.06 3gqoA1 GLU 51 HB3 -0.02 0.07 0.02 -0.04 1.99 2.02 3gqoA1 GLU 51 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 3gqoA1 GLU 51 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 3gqoA1 VAL 52 H -0.02 0.07 0.16 -0.55 8.24 7.90 3gqoA1 VAL 52 HA -0.02 0.06 0.44 -0.75 4.13 3.86 3gqoA1 VAL 52 HB -0.06 -0.01 0.11 -0.04 2.12 2.12 3gqoA1 VAL 52 HG13 -0.10 0.02 -0.18 -0.04 0.97 0.67 3gqoA1 VAL 52 HG23 -0.06 -0.01 0.07 -0.04 0.95 0.91 3gqoA1 GLY 53 H -0.03 0.75 0.34 -0.55 8.43 8.95 3gqoA1 GLY 53 HA2 -0.05 0.09 0.39 -0.51 4.01 3.94 3gqoA1 GLY 53 HA3 -0.04 -0.00 0.46 -0.51 4.01 3.92 3gqoA1 LYS 54 H -0.01 0.40 -0.34 -0.55 8.42 7.91 3gqoA1 LYS 54 HA -0.00 0.21 0.86 -0.75 4.32 4.63 3gqoA1 LYS 54 HB2 -0.00 0.04 0.01 -0.04 1.87 1.87 3gqoA1 LYS 54 HB3 -0.00 -0.02 0.16 -0.04 1.79 1.89 3gqoA1 LYS 54 HG2 -0.01 0.08 -0.38 -0.04 1.46 1.10 3gqoA1 LYS 54 HG3 -0.01 -0.10 -0.05 -0.04 1.46 1.26 3gqoA1 LYS 54 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 3gqoA1 LYS 54 HD3 -0.01 0.12 -0.20 -0.04 1.68 1.56 3gqoA1 LYS 54 HE2 -0.01 0.00 -0.10 -0.04 2.99 2.84 3gqoA1 LYS 54 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3gqoA1 ALA 55 H 0.01 0.31 0.23 -0.55 8.40 8.39 3gqoA1 ALA 55 HA 0.01 0.27 0.85 -0.75 4.34 4.73 3gqoA1 ALA 55 HB3 0.01 0.01 -0.22 -0.04 1.41 1.16 3gqoA1 ARG 56 H 0.04 0.61 0.26 -0.55 8.46 8.83 3gqoA1 ARG 56 HA 0.02 0.10 0.65 -0.75 4.34 4.36 3gqoA1 ARG 56 HB2 0.01 0.05 -0.05 -0.04 1.90 1.87 3gqoA1 ARG 56 HB3 0.03 -0.04 0.04 -0.04 1.80 1.78 3gqoA1 ARG 56 HG2 0.03 0.03 -0.37 -0.04 1.67 1.32 3gqoA1 ARG 56 HG3 0.01 -0.02 0.06 -0.04 1.67 1.69 3gqoA1 ARG 56 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 3gqoA1 ARG 56 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.16 3gqoA1 LEU 57 H 0.02 0.15 0.12 -0.55 8.37 8.12 3gqoA1 LEU 57 HA 0.02 0.17 0.74 -0.75 4.35 4.53 3gqoA1 LEU 57 HB2 0.06 -0.03 0.07 -0.04 1.64 1.70 3gqoA1 LEU 57 HB3 0.02 -0.01 0.14 -0.04 1.64 1.75 3gqoA1 LEU 57 HG -0.02 -0.02 -0.33 -0.04 1.64 1.23 3gqoA1 LEU 57 HD13 0.14 0.03 -0.21 -0.04 0.93 0.85 3gqoA1 LEU 57 HD23 0.11 0.01 -0.07 -0.04 0.89 0.90 3gqoA1 VAL 58 H -0.00 0.80 0.43 -0.55 8.24 8.92 3gqoA1 VAL 58 HA -0.01 0.12 0.84 -0.75 4.13 4.33 3gqoA1 VAL 58 HB 0.13 0.27 0.15 -0.04 2.12 2.63 3gqoA1 VAL 58 HG13 0.05 -0.02 -0.29 -0.04 0.97 0.68 3gqoA1 VAL 58 HG23 0.07 -0.05 -0.12 -0.04 0.95 0.81 3gqoA1 LYS 59 H -0.08 0.18 0.10 -0.55 8.42 8.06 3gqoA1 LYS 59 HA -0.27 0.08 0.85 -0.75 4.32 4.23 3gqoA1 LYS 59 HB2 -0.17 -0.02 0.11 -0.04 1.87 1.75 3gqoA1 LYS 59 HB3 -0.25 0.05 -0.10 -0.04 1.79 1.44 3gqoA1 LYS 59 HG2 -0.77 0.03 -0.05 -0.04 1.46 0.63 3gqoA1 LYS 59 HG3 -1.10 -0.01 -0.08 -0.04 1.46 0.23 3gqoA1 LYS 59 HD2 -0.16 -0.03 -0.19 -0.04 1.69 1.26 3gqoA1 LYS 59 HD3 -0.14 0.00 -0.03 -0.04 1.68 1.47 3gqoA1 LYS 59 HE2 -0.07 0.01 -0.07 -0.04 2.99 2.83 3gqoA1 LYS 59 HE3 -0.05 -0.00 -0.05 -0.04 2.99 2.85 3gqoA1 GLY 60 H 0.08 0.45 0.16 -0.55 8.43 8.57 3gqoA1 GLY 60 HA2 0.05 0.19 0.63 -0.51 4.01 4.37 3gqoA1 GLY 60 HA3 0.07 -0.06 0.26 -0.51 4.01 3.77 3gqoA1 ALA 61 H 0.06 0.13 0.11 -0.55 8.40 8.15 3gqoA1 ALA 61 HA 0.06 0.10 0.33 -0.75 4.34 4.07 3gqoA1 ALA 61 HB3 0.05 0.00 0.10 -0.04 1.41 1.51 3gqoA1 ALA 62 H 0.06 -0.07 -0.18 -0.55 8.40 7.66 3gqoA1 ALA 62 HA 0.00 0.18 0.65 -0.75 4.34 4.41 3gqoA1 ALA 62 HB3 0.12 -0.01 0.03 -0.04 1.41 1.51 3gqoA1 LYS 63 H -0.08 -0.04 -0.06 -0.55 8.42 7.69 3gqoA1 LYS 63 HA -0.24 0.37 0.98 -0.75 4.32 4.67 3gqoA1 LYS 63 HB2 -0.98 -0.14 -0.11 -0.04 1.87 0.60 3gqoA1 LYS 63 HB3 -0.49 -0.06 -0.22 -0.04 1.79 0.99 3gqoA1 LYS 63 HG2 -0.66 -0.10 -0.16 -0.04 1.46 0.51 3gqoA1 LYS 63 HG3 -0.36 0.23 -0.06 -0.04 1.46 1.24 3gqoA1 LYS 63 HD2 -0.31 0.27 -0.35 -0.04 1.69 1.27 3gqoA1 LYS 63 HD3 -0.89 -0.14 -0.22 -0.04 1.68 0.40 3gqoA1 LYS 63 HE2 -0.13 -0.02 -0.14 -0.04 2.99 2.66 3gqoA1 LYS 63 HE3 -0.21 0.26 -0.14 -0.04 2.99 2.86 3gqoA1 HIS 64 H -0.16 0.61 0.32 -0.55 8.41 8.63 3gqoA1 HIS 64 HA -0.10 0.16 1.06 -0.75 4.63 5.00 3gqoA1 HIS 64 HB2 -0.29 -0.02 0.18 -0.04 3.26 3.09 3gqoA1 HIS 64 HB3 -0.07 -0.01 -0.02 -0.04 3.20 3.05 3gqoA1 HIS 64 HD2 -0.06 -0.01 -0.38 -0.04 6.97 6.47 3gqoA1 HIS 64 HE1 0.09 0.00 -0.04 -0.04 7.75 7.75 3gqoA1 ILE 65 H -0.11 0.55 0.31 -0.55 8.25 8.45 3gqoA1 ILE 65 HA -0.23 0.29 1.15 -0.75 4.18 4.64 3gqoA1 ILE 65 HB -0.48 0.20 0.21 -0.04 1.89 1.78 3gqoA1 ILE 65 HG12 -0.22 -0.02 -0.11 -0.04 1.49 1.11 3gqoA1 ILE 65 HG13 -0.21 -0.04 -0.26 -0.04 1.21 0.67 3gqoA1 ILE 65 HG23 -0.79 -0.04 -0.26 -0.04 0.93 -0.20 3gqoA1 ILE 65 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 3gqoA1 ILE 66 H -0.17 0.56 0.22 -0.55 8.25 8.31 3gqoA1 ILE 66 HA -0.07 0.20 0.82 -0.75 4.18 4.38 3gqoA1 ILE 66 HB -0.04 -0.07 0.12 -0.04 1.89 1.85 3gqoA1 ILE 66 HG12 0.08 0.01 -0.16 -0.04 1.49 1.38 3gqoA1 ILE 66 HG13 -0.02 0.03 -0.18 -0.04 1.21 1.00 3gqoA1 ILE 66 HG23 0.02 -0.01 -0.25 -0.04 0.93 0.64 3gqoA1 ILE 66 HD13 0.12 0.01 -0.15 -0.04 0.88 0.82 3gqoA1 HIS 67 H -0.02 0.73 0.21 -0.55 8.41 8.78 3gqoA1 HIS 67 HA -0.10 -0.03 0.69 -0.75 4.63 4.43 3gqoA1 HIS 67 HB2 -0.09 0.04 0.21 -0.04 3.26 3.39 3gqoA1 HIS 67 HB3 -0.10 -0.07 0.01 -0.04 3.20 2.99 3gqoA1 HIS 67 HD2 -0.16 0.13 0.12 -0.04 6.97 7.02 3gqoA1 HIS 67 HE1 -2.55 -0.03 -0.09 -0.04 7.75 5.04 3gqoA1 ALA 68 H -0.01 0.77 0.43 -0.55 8.40 9.04 3gqoA1 ALA 68 HA -0.00 0.30 1.11 -0.75 4.34 5.00 3gqoA1 ALA 68 HB3 -0.05 0.00 -0.05 -0.04 1.41 1.27 3gqoA1 VAL 69 H -0.01 0.77 0.17 -0.55 8.24 8.63 3gqoA1 VAL 69 HA 0.06 0.17 0.88 -0.75 4.13 4.49 3gqoA1 VAL 69 HB 0.01 0.02 0.08 -0.04 2.12 2.20 3gqoA1 VAL 69 HG13 0.09 0.01 -0.22 -0.04 0.97 0.81 3gqoA1 VAL 69 HG23 0.04 0.02 -0.52 -0.04 0.95 0.44 3gqoA1 GLY 70 H 0.05 0.12 0.11 -0.55 8.43 8.16 3gqoA1 GLY 70 HA2 -0.04 0.18 0.60 -0.51 4.01 4.24 3gqoA1 GLY 70 HA3 0.06 -0.09 0.30 -0.51 4.01 3.77 3gqoA1 PRO 71 HA -0.28 0.04 0.47 -0.51 4.44 4.16 3gqoA1 PRO 71 HB2 -0.92 0.01 -0.16 -0.04 2.28 1.17 3gqoA1 PRO 71 HB3 -0.38 0.03 0.08 -0.04 2.02 1.71 3gqoA1 PRO 71 HG2 -0.39 -0.00 -0.01 -0.04 2.03 1.59 3gqoA1 PRO 71 HG3 -0.28 0.38 0.10 -0.04 2.03 2.19 3gqoA1 PRO 71 HD2 -0.02 0.03 0.11 -0.04 3.68 3.76 3gqoA1 PRO 71 HD3 -0.11 0.14 -0.27 -0.04 3.65 3.37 3gqoA1 ASN 72 H -0.53 0.17 0.15 -0.55 8.53 7.77 3gqoA1 ASN 72 HA -0.66 0.14 0.92 -0.75 4.76 4.41 3gqoA1 ASN 72 HB2 -1.71 0.07 0.13 -0.04 2.88 1.33 3gqoA1 ASN 72 HB3 -0.54 -0.01 0.26 -0.04 2.79 2.46 3gqoA1 ASN 72 HD21 -0.02 0.06 0.01 -0.04 7.03 7.03 3gqoA1 ASN 72 HD22 -0.29 0.03 0.03 -0.04 7.74 7.47 3gqoA1 PHE 73 H 0.12 0.84 0.11 -0.55 8.34 8.86 3gqoA1 PHE 73 HA -0.04 0.09 0.30 -0.75 4.62 4.21 3gqoA1 PHE 73 HB2 0.04 0.10 -0.19 -0.04 3.15 3.06 3gqoA1 PHE 73 HB3 0.02 0.03 0.01 -0.04 3.06 3.08 3gqoA1 PHE 73 HD2 0.05 0.14 -0.04 -0.04 7.28 7.39 3gqoA1 PHE 73 HE2 0.05 -0.01 -0.05 -0.04 7.38 7.34 3gqoA1 PHE 73 HZ 0.05 0.01 -0.25 -0.04 7.32 7.09 3gqoA1 ASN 74 H -0.01 -0.03 -0.60 -0.55 8.53 7.34 3gqoA1 ASN 74 HA 0.05 0.19 0.69 -0.75 4.76 4.93 3gqoA1 ASN 74 HB2 0.00 -0.07 0.02 -0.04 2.88 2.79 3gqoA1 ASN 74 HB3 0.01 0.05 0.01 -0.04 2.79 2.83 3gqoA1 ASN 74 HD21 0.06 -0.01 -0.04 -0.04 7.03 7.00 3gqoA1 ASN 74 HD22 0.04 0.08 0.06 -0.04 7.74 7.89 3gqoA1 LYS 75 H -0.10 0.38 -0.06 -0.55 8.42 8.08 3gqoA1 LYS 75 HA -0.04 0.22 0.82 -0.75 4.32 4.56 3gqoA1 LYS 75 HB2 -0.17 0.02 0.12 -0.04 1.87 1.80 3gqoA1 LYS 75 HB3 -0.09 0.00 0.05 -0.04 1.79 1.70 3gqoA1 LYS 75 HG2 -0.10 -0.15 -0.14 -0.04 1.46 1.02 3gqoA1 LYS 75 HG3 -0.12 -0.02 -0.00 -0.04 1.46 1.27 3gqoA1 LYS 75 HD2 -0.04 0.04 -0.00 -0.04 1.69 1.65 3gqoA1 LYS 75 HD3 -0.03 0.07 -0.24 -0.04 1.68 1.43 3gqoA1 LYS 75 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.94 3gqoA1 LYS 75 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 3gqoA1 VAL 76 H -0.12 0.23 0.13 -0.55 8.24 7.94 3gqoA1 VAL 76 HA -0.06 0.20 0.99 -0.75 4.13 4.51 3gqoA1 VAL 76 HB -0.11 -0.08 -0.02 -0.04 2.12 1.86 3gqoA1 VAL 76 HG13 -0.14 0.00 -0.11 -0.04 0.97 0.68 3gqoA1 VAL 76 HG23 -0.36 0.07 -0.15 -0.04 0.95 0.47 3gqoA1 SER 77 H -0.01 0.08 0.12 -0.55 8.46 8.11 3gqoA1 SER 77 HA 0.06 0.22 0.50 -0.75 4.49 4.51 3gqoA1 SER 77 HB2 0.04 -0.04 0.17 -0.04 3.95 4.08 3gqoA1 SER 77 HB3 0.02 0.15 0.14 -0.04 3.93 4.20 3gqoA1 GLU 78 H 0.09 0.20 0.18 -0.55 8.60 8.51 3gqoA1 GLU 78 HA 0.30 0.17 0.37 -0.75 4.29 4.38 3gqoA1 GLU 78 HB2 0.06 -0.03 0.17 -0.04 2.09 2.25 3gqoA1 GLU 78 HB3 0.07 0.05 0.02 -0.04 1.99 2.08 3gqoA1 GLU 78 HG2 0.07 0.02 0.08 -0.04 2.34 2.47 3gqoA1 GLU 78 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 3gqoA1 VAL 79 H 0.07 0.08 -0.06 -0.55 8.24 7.78 3gqoA1 VAL 79 HA 0.07 0.16 0.45 -0.75 4.13 4.06 3gqoA1 VAL 79 HB 0.03 -0.07 0.12 -0.04 2.12 2.16 3gqoA1 VAL 79 HG13 0.03 0.03 -0.17 -0.04 0.97 0.82 3gqoA1 VAL 79 HG23 0.04 0.03 0.03 -0.04 0.95 1.00 3gqoA1 GLU 80 H 0.03 0.06 -0.13 -0.55 8.60 8.02 3gqoA1 GLU 80 HA -0.01 0.13 0.46 -0.75 4.29 4.13 3gqoA1 GLU 80 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 3gqoA1 GLU 80 HB3 -0.02 -0.07 0.07 -0.04 1.99 1.93 3gqoA1 GLU 80 HG2 -0.05 0.02 -0.00 -0.04 2.34 2.27 3gqoA1 GLU 80 HG3 -0.07 -0.00 -0.16 -0.04 2.34 2.06 3gqoA1 GLY 81 H 0.05 0.31 -0.57 -0.55 8.43 7.66 3gqoA1 GLY 81 HA2 -0.27 0.00 0.44 -0.51 4.01 3.67 3gqoA1 GLY 81 HA3 -0.18 0.18 0.18 -0.51 4.01 3.67 3gqoA1 ASP 82 H 0.15 0.37 -0.18 -0.55 8.40 8.19 3gqoA1 ASP 82 HA 0.17 0.03 0.45 -0.75 4.63 4.53 3gqoA1 ASP 82 HB2 0.18 0.12 0.18 -0.04 2.71 3.15 3gqoA1 ASP 82 HB3 0.12 0.07 0.14 -0.04 2.70 2.99 3gqoA1 LYS 83 H 0.01 0.28 -0.40 -0.55 8.42 7.76 3gqoA1 LYS 83 HA -0.02 0.08 0.43 -0.75 4.32 4.06 3gqoA1 LYS 83 HB2 -0.01 0.07 0.18 -0.04 1.87 2.07 3gqoA1 LYS 83 HB3 -0.02 0.02 -0.06 -0.04 1.79 1.69 3gqoA1 LYS 83 HG2 0.00 0.02 0.02 -0.04 1.46 1.46 3gqoA1 LYS 83 HG3 0.02 -0.01 0.01 -0.04 1.46 1.43 3gqoA1 LYS 83 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.58 3gqoA1 LYS 83 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 3gqoA1 LYS 83 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 3gqoA1 LYS 83 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 3gqoA1 GLN 84 H -0.07 0.40 -0.12 -0.55 8.47 8.14 3gqoA1 GLN 84 HA -0.06 0.07 0.38 -0.75 4.36 4.00 3gqoA1 GLN 84 HB2 -0.15 0.05 0.16 -0.04 2.15 2.17 3gqoA1 GLN 84 HB3 -0.11 -0.05 -0.03 -0.04 2.02 1.79 3gqoA1 GLN 84 HG2 -0.07 0.04 -0.05 -0.04 2.40 2.28 3gqoA1 GLN 84 HG3 -0.07 0.10 0.08 -0.04 2.39 2.45 3gqoA1 GLN 84 HE21 -0.10 -0.05 -0.04 -0.04 6.97 6.74 3gqoA1 GLN 84 HE22 -0.07 0.04 -0.03 -0.04 7.69 7.59 3gqoA1 LEU 85 H -0.09 0.40 -0.42 -0.55 8.37 7.71 3gqoA1 LEU 85 HA -0.05 -0.01 0.54 -0.75 4.35 4.07 3gqoA1 LEU 85 HB2 0.10 0.06 0.08 -0.04 1.64 1.84 3gqoA1 LEU 85 HB3 -0.14 0.06 0.11 -0.04 1.64 1.63 3gqoA1 LEU 85 HG 0.31 0.01 -0.15 -0.04 1.64 1.77 3gqoA1 LEU 85 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.96 3gqoA1 LEU 85 HD23 0.43 -0.00 -0.13 -0.04 0.89 1.15 3gqoA1 ALA 86 H -0.44 0.51 -0.03 -0.55 8.40 7.89 3gqoA1 ALA 86 HA -0.00 0.02 0.53 -0.75 4.34 4.13 3gqoA1 ALA 86 HB3 -0.08 0.04 0.16 -0.04 1.41 1.49 3gqoA1 GLU 87 H -0.05 0.73 -0.01 -0.55 8.60 8.72 3gqoA1 GLU 87 HA 0.01 -0.02 0.37 -0.75 4.29 3.90 3gqoA1 GLU 87 HB2 -0.04 -0.00 0.24 -0.04 2.09 2.24 3gqoA1 GLU 87 HB3 -0.03 0.12 0.09 -0.04 1.99 2.13 3gqoA1 GLU 87 HG2 -0.01 0.03 0.03 -0.04 2.34 2.35 3gqoA1 GLU 87 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 3gqoA1 ALA 88 H -0.05 0.41 -0.34 -0.55 8.40 7.87 3gqoA1 ALA 88 HA -0.04 0.16 0.10 -0.75 4.34 3.81 3gqoA1 ALA 88 HB3 -0.14 -0.00 -0.02 -0.04 1.41 1.20 3gqoA1 TYR 89 H 0.07 0.56 -0.07 -0.55 8.29 8.29 3gqoA1 TYR 89 HA 0.05 -0.03 0.48 -0.75 4.56 4.30 3gqoA1 TYR 89 HB2 0.06 0.16 0.16 -0.04 3.06 3.39 3gqoA1 TYR 89 HB3 0.07 0.02 0.02 -0.04 2.98 3.04 3gqoA1 TYR 89 HD2 0.08 0.06 -0.05 -0.04 7.15 7.20 3gqoA1 TYR 89 HE2 0.11 0.01 0.04 -0.04 6.85 6.96 3gqoA1 GLU 90 H 0.13 0.76 -0.08 -0.55 8.60 8.87 3gqoA1 GLU 90 HA 0.09 -0.01 0.43 -0.75 4.29 4.06 3gqoA1 GLU 90 HB2 0.07 0.03 0.05 -0.04 2.09 2.20 3gqoA1 GLU 90 HB3 0.05 0.14 0.09 -0.04 1.99 2.23 3gqoA1 GLU 90 HG2 0.04 -0.03 -0.04 -0.04 2.34 2.27 3gqoA1 GLU 90 HG3 0.04 -0.04 -0.03 -0.04 2.34 2.27 3gqoA1 SER 91 H 0.04 0.56 -0.31 -0.55 8.46 8.21 3gqoA1 SER 91 HA 0.03 0.00 0.44 -0.75 4.49 4.21 3gqoA1 SER 91 HB2 0.01 0.22 0.00 -0.04 3.95 4.14 3gqoA1 SER 91 HB3 0.01 -0.17 -0.02 -0.04 3.93 3.71 3gqoA1 ILE 92 H 0.06 0.39 -0.28 -0.55 8.25 7.87 3gqoA1 ILE 92 HA 0.05 -0.02 0.39 -0.75 4.18 3.85 3gqoA1 ILE 92 HB 0.15 0.21 0.17 -0.04 1.89 2.38 3gqoA1 ILE 92 HG12 0.02 -0.06 -0.07 -0.04 1.49 1.35 3gqoA1 ILE 92 HG13 0.01 0.16 -0.01 -0.04 1.21 1.32 3gqoA1 ILE 92 HG23 0.10 -0.02 -0.18 -0.04 0.93 0.78 3gqoA1 ILE 92 HD13 0.00 -0.04 -0.06 -0.04 0.88 0.74 3gqoA1 ALA 93 H 0.10 0.56 -0.12 -0.55 8.40 8.40 3gqoA1 ALA 93 HA 0.07 -0.03 0.27 -0.75 4.34 3.90 3gqoA1 ALA 93 HB3 0.07 0.04 -0.07 -0.04 1.41 1.41 3gqoA1 LYS 94 H 0.04 0.47 -0.37 -0.55 8.42 8.01 3gqoA1 LYS 94 HA 0.02 0.03 0.42 -0.75 4.32 4.04 3gqoA1 LYS 94 HB2 0.03 0.17 0.20 -0.04 1.87 2.22 3gqoA1 LYS 94 HB3 0.02 0.06 0.07 -0.04 1.79 1.90 3gqoA1 LYS 94 HG2 0.01 -0.01 0.06 -0.04 1.46 1.48 3gqoA1 LYS 94 HG3 0.01 -0.03 0.02 -0.04 1.46 1.43 3gqoA1 LYS 94 HD2 0.00 0.00 -0.07 -0.04 1.69 1.59 3gqoA1 LYS 94 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 3gqoA1 LYS 94 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 3gqoA1 LYS 94 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 3gqoA1 ILE 95 H 0.04 0.45 -0.24 -0.55 8.25 7.95 3gqoA1 ILE 95 HA -0.01 0.02 0.38 -0.75 4.18 3.81 3gqoA1 ILE 95 HB 0.06 0.12 0.09 -0.04 1.89 2.13 3gqoA1 ILE 95 HG12 0.01 -0.04 -0.02 -0.04 1.49 1.41 3gqoA1 ILE 95 HG13 0.02 0.18 0.04 -0.04 1.21 1.42 3gqoA1 ILE 95 HG23 0.09 -0.03 -0.11 -0.04 0.93 0.84 3gqoA1 ILE 95 HD13 0.03 -0.02 -0.18 -0.04 0.88 0.67 3gqoA1 VAL 96 H 0.06 0.53 -0.14 -0.55 8.24 8.15 3gqoA1 VAL 96 HA 0.15 -0.04 0.44 -0.75 4.13 3.92 3gqoA1 VAL 96 HB 0.07 0.12 0.08 -0.04 2.12 2.35 3gqoA1 VAL 96 HG13 0.09 -0.03 -0.13 -0.04 0.97 0.86 3gqoA1 VAL 96 HG23 0.13 0.03 -0.13 -0.04 0.95 0.94 3gqoA1 ASN 97 H 0.01 0.64 -0.16 -0.55 8.53 8.47 3gqoA1 ASN 97 HA -0.02 0.03 0.52 -0.75 4.76 4.55 3gqoA1 ASN 97 HB2 0.00 0.10 0.18 -0.04 2.88 3.12 3gqoA1 ASN 97 HB3 -0.01 -0.06 0.02 -0.04 2.79 2.70 3gqoA1 ASN 97 HD21 0.02 0.49 0.07 -0.04 7.03 7.57 3gqoA1 ASN 97 HD22 0.01 -0.13 -0.00 -0.04 7.74 7.58 3gqoA1 ASP 98 H -0.04 0.58 -0.02 -0.55 8.40 8.36 3gqoA1 ASP 98 HA -0.05 0.05 0.50 -0.75 4.63 4.38 3gqoA1 ASP 98 HB2 -0.06 0.01 0.13 -0.04 2.71 2.75 3gqoA1 ASP 98 HB3 -0.05 -0.06 0.03 -0.04 2.70 2.57 3gqoA1 ASN 99 H -0.23 0.41 -0.26 -0.55 8.53 7.91 3gqoA1 ASN 99 HA -0.22 0.16 0.75 -0.75 4.76 4.70 3gqoA1 ASN 99 HB2 -1.28 0.05 0.04 -0.04 2.88 1.65 3gqoA1 ASN 99 HB3 -0.86 -0.05 0.09 -0.04 2.79 1.92 3gqoA1 ASN 99 HD21 -0.07 -0.12 -0.00 -0.04 7.03 6.79 3gqoA1 ASN 99 HD22 -0.22 0.51 0.11 -0.04 7.74 8.10 3gqoA1 ASN 100 H -0.14 0.26 -0.50 -0.55 8.53 7.60 3gqoA1 ASN 100 HA -0.04 0.08 0.28 -0.75 4.76 4.33 3gqoA1 ASN 100 HB2 -0.06 0.04 -0.34 -0.04 2.88 2.47 3gqoA1 ASN 100 HB3 -0.02 -0.08 0.23 -0.04 2.79 2.88 3gqoA1 ASN 100 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.95 3gqoA1 ASN 100 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.68 3gqoA1 TYR 101 H -0.11 0.32 -0.11 -0.55 8.29 7.84 3gqoA1 TYR 101 HA -0.01 0.04 0.55 -0.75 4.56 4.40 3gqoA1 TYR 101 HB2 0.00 -0.02 0.07 -0.04 3.06 3.07 3gqoA1 TYR 101 HB3 -0.01 -0.06 -0.09 -0.04 2.98 2.78 3gqoA1 TYR 101 HD2 0.00 -0.01 -0.10 -0.04 7.15 7.00 3gqoA1 TYR 101 HE2 0.06 -0.02 -0.09 -0.04 6.85 6.76 3gqoA1 LYS 102 H 0.11 0.08 0.21 -0.55 8.42 8.27 3gqoA1 LYS 102 HA 0.04 0.22 0.58 -0.75 4.32 4.40 3gqoA1 LYS 102 HB2 0.03 -0.05 0.10 -0.04 1.87 1.90 3gqoA1 LYS 102 HB3 0.02 0.00 0.07 -0.04 1.79 1.84 3gqoA1 LYS 102 HG2 0.05 0.17 0.03 -0.04 1.46 1.67 3gqoA1 LYS 102 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 3gqoA1 LYS 102 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 3gqoA1 LYS 102 HD3 0.03 0.03 -0.34 -0.04 1.68 1.36 3gqoA1 LYS 102 HE2 0.01 0.16 -0.05 -0.04 2.99 3.07 3gqoA1 LYS 102 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.89 3gqoA1 SER 103 H 0.02 0.11 0.11 -0.55 8.46 8.15 3gqoA1 SER 103 HA 0.02 0.30 0.86 -0.75 4.49 4.91 3gqoA1 SER 103 HB2 0.03 0.06 0.10 -0.04 3.95 4.10 3gqoA1 SER 103 HB3 0.01 0.04 -0.09 -0.04 3.93 3.85 3gqoA1 VAL 104 H 0.02 0.68 0.33 -0.55 8.24 8.72 3gqoA1 VAL 104 HA -0.05 0.27 0.85 -0.75 4.13 4.44 3gqoA1 VAL 104 HB 0.02 -0.04 -0.42 -0.04 2.12 1.64 3gqoA1 VAL 104 HG13 0.04 -0.00 -0.27 -0.04 0.97 0.70 3gqoA1 VAL 104 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.74 3gqoA1 ALA 105 H -0.03 0.69 0.40 -0.55 8.40 8.92 3gqoA1 ALA 105 HA 0.10 0.24 1.16 -0.75 4.34 5.09 3gqoA1 ALA 105 HB3 -0.00 -0.02 0.12 -0.04 1.41 1.47 3gqoA1 ILE 106 H 0.15 0.70 0.32 -0.55 8.25 8.87 3gqoA1 ILE 106 HA 0.07 0.15 1.06 -0.75 4.18 4.71 3gqoA1 ILE 106 HB 0.16 -0.05 0.01 -0.04 1.89 1.97 3gqoA1 ILE 106 HG12 0.08 0.05 -0.50 -0.04 1.49 1.08 3gqoA1 ILE 106 HG13 0.10 0.00 -0.35 -0.04 1.21 0.92 3gqoA1 ILE 106 HG23 0.24 0.07 -0.01 -0.04 0.93 1.19 3gqoA1 ILE 106 HD13 0.15 0.01 -0.15 -0.04 0.88 0.85 3gqoA1 PRO 107 HA 0.18 0.26 0.88 -0.51 4.44 5.25 3gqoA1 PRO 107 HB2 0.10 -0.07 0.00 -0.04 2.28 2.27 3gqoA1 PRO 107 HB3 0.08 0.01 0.12 -0.04 2.02 2.18 3gqoA1 PRO 107 HG2 0.05 -0.06 -0.15 -0.04 2.03 1.82 3gqoA1 PRO 107 HG3 0.02 0.05 0.03 -0.04 2.03 2.10 3gqoA1 PRO 107 HD2 0.08 0.08 0.15 -0.04 3.68 3.94 3gqoA1 PRO 107 HD3 0.02 0.37 0.25 -0.04 3.65 4.26 3gqoA1 LEU 108 H 0.20 0.17 0.16 -0.55 8.37 8.35 3gqoA1 LEU 108 HA 0.29 0.19 0.63 -0.75 4.35 4.71 3gqoA1 LEU 108 HB2 0.32 -0.11 0.20 -0.04 1.64 2.01 3gqoA1 LEU 108 HB3 0.25 0.04 0.03 -0.04 1.64 1.92 3gqoA1 LEU 108 HG 0.19 0.06 -0.04 -0.04 1.64 1.81 3gqoA1 LEU 108 HD13 0.21 -0.03 -0.00 -0.04 0.93 1.06 3gqoA1 LEU 108 HD23 0.09 0.04 -0.14 -0.04 0.89 0.84 3gqoA1 LEU 109 H 0.29 0.32 0.12 -0.55 8.37 8.55 3gqoA1 LEU 109 HA 0.07 -0.07 0.39 -0.75 4.35 3.98 3gqoA1 LEU 109 HB2 -0.19 0.07 0.08 -0.04 1.64 1.56 3gqoA1 LEU 109 HB3 -0.06 -0.05 0.07 -0.04 1.64 1.57 3gqoA1 LEU 109 HG -0.34 0.12 0.03 -0.04 1.64 1.40 3gqoA1 LEU 109 HD13 -0.54 0.02 -0.14 -0.04 0.93 0.23 3gqoA1 LEU 109 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 3gqoA1 SER 110 H 0.14 0.08 0.17 -0.55 8.46 8.31 3gqoA1 SER 110 HA 0.33 -0.08 0.26 -0.75 4.49 4.24 3gqoA1 SER 110 HB2 0.34 0.18 -0.29 -0.04 3.95 4.14 3gqoA1 SER 110 HB3 0.59 0.05 0.06 -0.04 3.93 4.59 3gqoA1 THR 111 H 0.20 0.23 -0.39 -0.55 8.28 7.76 3gqoA1 THR 111 HA 0.24 0.27 0.90 -0.75 4.39 5.04 3gqoA1 THR 111 HB 0.63 -0.13 0.12 -0.04 4.32 4.90 3gqoA1 THR 111 HG23 0.25 0.05 -0.27 -0.04 1.22 1.21 3gqoA1 GLY 112 H 0.12 -0.06 -0.10 -0.55 8.43 7.84 3gqoA1 GLY 112 HA2 0.02 0.31 0.90 -0.51 4.01 4.73 3gqoA1 GLY 112 HA3 0.01 -0.04 0.42 -0.51 4.01 3.89 3gqoA1 ILE 113 H -0.02 0.13 0.15 -0.55 8.25 7.96 3gqoA1 ILE 113 HA 0.06 0.15 0.44 -0.75 4.18 4.08 3gqoA1 ILE 113 HB -0.17 -0.04 0.10 -0.04 1.89 1.74 3gqoA1 ILE 113 HG12 -0.01 0.11 0.07 -0.04 1.49 1.61 3gqoA1 ILE 113 HG13 -0.02 -0.04 0.08 -0.04 1.21 1.19 3gqoA1 ILE 113 HG23 0.02 0.03 -0.07 -0.04 0.93 0.87 3gqoA1 ILE 113 HD13 -0.07 -0.02 -0.05 -0.04 0.88 0.70 3gqoA1 PHE 114 H 0.19 -0.07 -0.40 -0.55 8.34 7.50 3gqoA1 PHE 114 HA 0.07 0.15 0.72 -0.75 4.62 4.81 3gqoA1 PHE 114 HB2 0.08 -0.20 0.08 -0.04 3.15 3.07 3gqoA1 PHE 114 HB3 0.09 0.34 0.34 -0.04 3.06 3.79 3gqoA1 PHE 114 HD2 0.01 0.09 -0.25 -0.04 7.28 7.10 3gqoA1 PHE 114 HE2 -0.01 0.10 0.01 -0.04 7.38 7.44 3gqoA1 PHE 114 HZ -0.01 -0.09 0.06 -0.04 7.32 7.24 3gqoA1 SER 115 H 0.21 0.43 -0.45 -0.55 8.46 8.11 3gqoA1 SER 115 HA 0.27 0.36 0.38 -0.75 4.49 4.75 3gqoA1 SER 115 HB2 0.11 0.16 0.11 -0.04 3.95 4.29 3gqoA1 SER 115 HB3 0.17 -0.16 -0.28 -0.04 3.93 3.63 3gqoA1 GLY 116 H 0.16 0.11 -0.28 -0.55 8.43 7.87 3gqoA1 GLY 116 HA2 0.10 0.02 0.12 -0.51 4.01 3.74 3gqoA1 GLY 116 HA3 0.12 0.22 0.37 -0.51 4.01 4.21 3gqoA1 ASN 117 H 0.09 -0.04 -0.24 -0.55 8.53 7.80 3gqoA1 ASN 117 HA 0.06 -0.02 0.20 -0.75 4.76 4.25 3gqoA1 ASN 117 HB2 0.04 0.22 -0.09 -0.04 2.88 3.00 3gqoA1 ASN 117 HB3 0.04 -0.01 0.20 -0.04 2.79 2.98 3gqoA1 ASN 117 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 3gqoA1 ASN 117 HD22 0.03 0.00 -0.00 -0.04 7.74 7.73 3gqoA1 LYS 118 H 0.06 0.18 -0.24 -0.55 8.42 7.86 3gqoA1 LYS 118 HA 0.03 0.14 0.70 -0.75 4.32 4.43 3gqoA1 LYS 118 HB2 -0.06 0.08 -0.08 -0.04 1.87 1.78 3gqoA1 LYS 118 HB3 -0.03 -0.01 -0.01 -0.04 1.79 1.70 3gqoA1 LYS 118 HG2 0.01 0.12 -0.67 -0.04 1.46 0.88 3gqoA1 LYS 118 HG3 -0.04 0.00 -0.11 -0.04 1.46 1.28 3gqoA1 LYS 118 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.59 3gqoA1 LYS 118 HD3 0.01 0.05 0.07 -0.04 1.68 1.77 3gqoA1 LYS 118 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 3gqoA1 LYS 118 HE3 0.01 0.07 -0.02 -0.04 2.99 3.02 3gqoA1 ASP 119 H 0.06 0.18 0.10 -0.55 8.40 8.19 3gqoA1 ASP 119 HA 0.27 0.05 0.72 -0.75 4.63 4.92 3gqoA1 ASP 119 HB2 0.17 0.05 0.13 -0.04 2.71 3.02 3gqoA1 ASP 119 HB3 0.04 0.06 0.19 -0.04 2.70 2.95 3gqoA1 ARG 120 H 0.20 0.17 0.24 -0.55 8.46 8.51 3gqoA1 ARG 120 HA -0.06 0.20 0.84 -0.75 4.34 4.57 3gqoA1 ARG 120 HB2 0.11 0.05 0.06 -0.04 1.90 2.08 3gqoA1 ARG 120 HB3 0.02 -0.04 0.09 -0.04 1.80 1.82 3gqoA1 ARG 120 HG2 -0.19 -0.01 -0.13 -0.04 1.67 1.30 3gqoA1 ARG 120 HG3 -0.06 0.06 -0.44 -0.04 1.67 1.19 3gqoA1 ARG 120 HD2 -0.04 0.23 0.11 -0.04 3.22 3.47 3gqoA1 ARG 120 HD3 -0.59 -0.08 -0.02 -0.04 3.22 2.49 3gqoA1 LEU 121 H -0.37 0.09 0.01 -0.55 8.37 7.55 3gqoA1 LEU 121 HA -0.39 0.08 0.39 -0.75 4.35 3.68 3gqoA1 LEU 121 HB2 -2.03 -0.02 0.15 -0.04 1.64 -0.30 3gqoA1 LEU 121 HB3 -0.68 -0.04 0.12 -0.04 1.64 1.00 3gqoA1 LEU 121 HG -0.64 -0.00 0.01 -0.04 1.64 0.97 3gqoA1 LEU 121 HD13 -1.14 0.01 0.04 -0.04 0.93 -0.20 3gqoA1 LEU 121 HD23 -0.30 0.02 -0.30 -0.04 0.89 0.27 3gqoA1 THR 122 H -0.25 0.13 -0.12 -0.55 8.28 7.49 3gqoA1 THR 122 HA -0.17 0.09 0.27 -0.75 4.39 3.83 3gqoA1 THR 122 HB -0.12 -0.03 0.05 -0.04 4.32 4.17 3gqoA1 THR 122 HG23 -0.11 0.03 -0.13 -0.04 1.22 0.98 3gqoA1 GLN 123 H -0.09 0.04 -0.32 -0.55 8.47 7.56 3gqoA1 GLN 123 HA -0.08 0.06 0.32 -0.75 4.36 3.90 3gqoA1 GLN 123 HB2 -0.04 -0.02 0.08 -0.04 2.15 2.13 3gqoA1 GLN 123 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 3gqoA1 GLN 123 HG2 0.23 0.02 -0.26 -0.04 2.40 2.35 3gqoA1 GLN 123 HG3 0.09 -0.01 0.02 -0.04 2.39 2.45 3gqoA1 GLN 123 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 3gqoA1 GLN 123 HE22 0.21 -0.02 -0.02 -0.04 7.69 7.82 3gqoA1 SER 124 H 0.02 0.74 -0.08 -0.55 8.46 8.60 3gqoA1 SER 124 HA 0.31 0.04 0.37 -0.75 4.49 4.45 3gqoA1 SER 124 HB2 0.19 0.04 0.01 -0.04 3.95 4.14 3gqoA1 SER 124 HB3 0.13 -0.04 0.04 -0.04 3.93 4.02 3gqoA1 LEU 125 H -0.06 0.68 -0.04 -0.55 8.37 8.40 3gqoA1 LEU 125 HA -0.12 0.01 0.45 -0.75 4.35 3.93 3gqoA1 LEU 125 HB2 -0.11 -0.07 0.04 -0.04 1.64 1.46 3gqoA1 LEU 125 HB3 -0.14 0.08 0.11 -0.04 1.64 1.65 3gqoA1 LEU 125 HG -0.17 0.04 -0.30 -0.04 1.64 1.17 3gqoA1 LEU 125 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.71 3gqoA1 LEU 125 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.63 3gqoA1 ASN 126 H -0.15 0.65 -0.06 -0.55 8.53 8.43 3gqoA1 ASN 126 HA -0.18 0.04 0.37 -0.75 4.76 4.25 3gqoA1 ASN 126 HB2 -0.26 0.09 0.15 -0.04 2.88 2.83 3gqoA1 ASN 126 HB3 -0.23 -0.01 0.00 -0.04 2.79 2.51 3gqoA1 ASN 126 HD21 -0.11 -0.04 -0.04 -0.04 7.03 6.79 3gqoA1 ASN 126 HD22 -0.15 -0.02 -0.04 -0.04 7.74 7.49 3gqoA1 HIS 127 H -0.13 0.40 -0.22 -0.55 8.41 7.92 3gqoA1 HIS 127 HA -0.05 0.04 0.35 -0.75 4.63 4.22 3gqoA1 HIS 127 HB2 0.12 0.09 0.06 -0.04 3.26 3.49 3gqoA1 HIS 127 HB3 0.22 -0.00 -0.06 -0.04 3.20 3.31 3gqoA1 HIS 127 HD2 0.13 0.02 -0.05 -0.04 6.97 7.03 3gqoA1 HIS 127 HE1 0.05 -0.01 0.03 -0.04 7.75 7.77 3gqoA1 LEU 128 H -0.47 0.35 -0.32 -0.55 8.37 7.38 3gqoA1 LEU 128 HA -0.97 -0.00 0.51 -0.75 4.35 3.13 3gqoA1 LEU 128 HB2 -0.76 0.05 0.16 -0.04 1.64 1.05 3gqoA1 LEU 128 HB3 -0.31 0.14 0.18 -0.04 1.64 1.61 3gqoA1 LEU 128 HG -0.08 -0.03 -0.00 -0.04 1.64 1.49 3gqoA1 LEU 128 HD13 0.09 -0.02 -0.09 -0.04 0.93 0.87 3gqoA1 LEU 128 HD23 0.02 -0.01 -0.25 -0.04 0.89 0.61 3gqoA1 LEU 129 H -0.25 0.68 -0.00 -0.55 8.37 8.26 3gqoA1 LEU 129 HA -0.22 0.02 0.26 -0.75 4.35 3.65 3gqoA1 LEU 129 HB2 -0.20 0.05 0.06 -0.04 1.64 1.50 3gqoA1 LEU 129 HB3 -0.28 0.03 0.01 -0.04 1.64 1.36 3gqoA1 LEU 129 HG -0.32 0.08 0.00 -0.04 1.64 1.36 3gqoA1 LEU 129 HD13 -0.23 -0.02 -0.11 -0.04 0.93 0.52 3gqoA1 LEU 129 HD23 -1.00 -0.01 -0.07 -0.04 0.89 -0.22 3gqoA1 THR 130 H -0.10 0.36 -0.39 -0.55 8.28 7.61 3gqoA1 THR 130 HA -0.01 0.07 0.37 -0.75 4.39 4.07 3gqoA1 THR 130 HB 0.03 0.02 0.10 -0.04 4.32 4.43 3gqoA1 THR 130 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.14 3gqoA1 ALA 131 H 0.01 0.38 -0.13 -0.55 8.40 8.12 3gqoA1 ALA 131 HA 0.06 0.10 0.52 -0.75 4.34 4.27 3gqoA1 ALA 131 HB3 0.11 0.00 -0.07 -0.04 1.41 1.42 3gqoA1 LEU 132 H 0.07 0.57 -0.06 -0.55 8.37 8.41 3gqoA1 LEU 132 HA 0.09 0.01 0.26 -0.75 4.35 3.96 3gqoA1 LEU 132 HB2 0.24 0.16 0.03 -0.04 1.64 2.03 3gqoA1 LEU 132 HB3 0.18 0.01 -0.05 -0.04 1.64 1.74 3gqoA1 LEU 132 HG 0.17 -0.06 -0.09 -0.04 1.64 1.62 3gqoA1 LEU 132 HD13 0.09 -0.01 -0.11 -0.04 0.93 0.85 3gqoA1 LEU 132 HD23 0.13 0.00 -0.03 -0.04 0.89 0.96 3gqoA1 ASP 133 H 0.12 0.29 -0.52 -0.55 8.40 7.74 3gqoA1 ASP 133 HA 0.13 0.07 0.51 -0.75 4.63 4.59 3gqoA1 ASP 133 HB2 0.06 0.15 0.06 -0.04 2.71 2.94 3gqoA1 ASP 133 HB3 0.06 -0.06 0.02 -0.04 2.70 2.68 3gqoA1 THR 134 H 0.06 0.42 -0.51 -0.55 8.28 7.70 3gqoA1 THR 134 HA 0.03 0.16 0.79 -0.75 4.39 4.62 3gqoA1 THR 134 HB 0.03 -0.08 0.17 -0.04 4.32 4.40 3gqoA1 THR 134 HG23 0.03 -0.00 0.02 -0.04 1.22 1.23 3gqoA1 THR 135 H 0.03 0.43 -0.48 -0.55 8.28 7.71 3gqoA1 THR 135 HA 0.02 0.18 0.87 -0.75 4.39 4.71 3gqoA1 THR 135 HB 0.02 -0.14 0.08 -0.04 4.32 4.24 3gqoA1 THR 135 HG23 0.05 0.00 -0.10 -0.04 1.22 1.13 3gqoA1 ASP 136 H 0.00 0.12 0.05 -0.55 8.40 8.03 3gqoA1 ASP 136 HA -0.02 0.17 0.25 -0.75 4.63 4.28 3gqoA1 ASP 136 HB2 0.00 -0.02 -0.03 -0.04 2.71 2.62 3gqoA1 ASP 136 HB3 0.00 0.02 -0.11 -0.04 2.70 2.57 3gqoA1 ALA 137 H -0.02 0.01 -0.21 -0.55 8.40 7.62 3gqoA1 ALA 137 HA -0.00 0.24 0.24 -0.75 4.34 4.06 3gqoA1 ALA 137 HB3 0.01 0.00 -0.20 -0.04 1.41 1.18 3gqoA1 ASP 138 H -0.01 0.82 0.43 -0.55 8.40 9.10 3gqoA1 ASP 138 HA -0.06 0.08 0.93 -0.75 4.63 4.83 3gqoA1 ASP 138 HB2 0.02 -0.04 0.27 -0.04 2.71 2.93 3gqoA1 ASP 138 HB3 0.06 -0.06 0.05 -0.04 2.70 2.71 3gqoA1 VAL 139 H -0.14 0.93 0.27 -0.55 8.24 8.75 3gqoA1 VAL 139 HA -0.00 0.19 0.76 -0.75 4.13 4.33 3gqoA1 VAL 139 HB -0.08 0.04 0.18 -0.04 2.12 2.23 3gqoA1 VAL 139 HG13 0.14 -0.05 -0.25 -0.04 0.97 0.78 3gqoA1 VAL 139 HG23 -0.09 0.04 -0.19 -0.04 0.95 0.68 3gqoA1 ALA 140 H -0.01 0.80 0.44 -0.55 8.40 9.08 3gqoA1 ALA 140 HA -0.81 0.24 0.92 -0.75 4.34 3.94 3gqoA1 ALA 140 HB3 0.01 -0.03 0.07 -0.04 1.41 1.43 3gqoA1 ILE 141 H -0.15 0.67 0.28 -0.55 8.25 8.49 3gqoA1 ILE 141 HA 0.10 0.22 0.74 -0.75 4.18 4.49 3gqoA1 ILE 141 HB -0.01 -0.06 0.05 -0.04 1.89 1.83 3gqoA1 ILE 141 HG12 0.08 0.02 -0.08 -0.04 1.49 1.47 3gqoA1 ILE 141 HG13 0.09 0.04 -0.11 -0.04 1.21 1.19 3gqoA1 ILE 141 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.78 3gqoA1 ILE 141 HD13 -0.03 -0.00 -0.10 -0.04 0.88 0.70 3gqoA1 TYR 142 H 0.23 0.61 0.37 -0.55 8.29 8.95 3gqoA1 TYR 142 HA 0.04 0.32 1.05 -0.75 4.56 5.22 3gqoA1 TYR 142 HB2 0.04 0.03 -0.05 -0.04 3.06 3.04 3gqoA1 TYR 142 HB3 0.05 -0.09 -0.05 -0.04 2.98 2.85 3gqoA1 TYR 142 HD2 0.02 0.17 -0.21 -0.04 7.15 7.09 3gqoA1 TYR 142 HE2 0.03 -0.02 -0.32 -0.04 6.85 6.50 3gqoA1 CYS 143 H 0.06 0.57 0.37 -0.55 8.50 8.95 3gqoA1 CYS 143 HA 0.17 0.10 0.85 -0.75 4.58 4.95 3gqoA1 CYS 143 HB2 0.30 -0.17 0.13 -0.04 2.97 3.19 3gqoA1 CYS 143 HB3 0.19 0.10 -0.22 -0.04 2.97 3.00 3gqoA1 ARG 144 H 0.01 -0.03 0.23 -0.55 8.46 8.12 3gqoA1 ARG 144 HA 0.03 0.24 0.93 -0.75 4.34 4.78 3gqoA1 ARG 144 HB2 0.01 0.02 -0.27 -0.04 1.90 1.61 3gqoA1 ARG 144 HB3 -0.08 -0.02 -0.00 -0.04 1.80 1.65 3gqoA1 ARG 144 HG2 -0.02 -0.01 -0.01 -0.04 1.67 1.58 3gqoA1 ARG 144 HG3 -0.01 0.01 0.14 -0.04 1.67 1.77 3gqoA1 ARG 144 HD2 0.04 -0.04 -0.18 -0.04 3.22 3.00 3gqoA1 ARG 144 HD3 0.07 0.25 -0.18 -0.04 3.22 3.32 3gqoA1 ASP 145 H -0.02 -0.02 0.21 -0.55 8.40 8.02 3gqoA1 ASP 145 HA -0.05 0.28 0.91 -0.75 4.63 5.02 3gqoA1 ASP 145 HB2 -0.28 0.16 0.07 -0.04 2.71 2.62 3gqoA1 ASP 145 HB3 -0.41 -0.06 0.21 -0.04 2.70 2.40 3gqoA1 LYS 146 H 0.02 0.30 0.18 -0.55 8.42 8.36 3gqoA1 LYS 146 HA 0.05 0.12 0.36 -0.75 4.32 4.10 3gqoA1 LYS 146 HB2 0.03 -0.01 0.15 -0.04 1.87 1.99 3gqoA1 LYS 146 HB3 0.04 0.07 0.02 -0.04 1.79 1.87 3gqoA1 LYS 146 HG2 0.02 0.08 0.04 -0.04 1.46 1.56 3gqoA1 LYS 146 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 3gqoA1 LYS 146 HD2 0.01 -0.01 0.07 -0.04 1.69 1.72 3gqoA1 LYS 146 HD3 0.01 -0.01 0.08 -0.04 1.68 1.71 3gqoA1 LYS 146 HE2 0.01 0.02 0.02 -0.04 2.99 3.01 3gqoA1 LYS 146 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 3gqoA1 LYS 147 H 0.10 0.03 -0.27 -0.55 8.42 7.73 3gqoA1 LYS 147 HA 0.09 0.20 0.58 -0.75 4.32 4.44 3gqoA1 LYS 147 HB2 0.18 -0.06 0.09 -0.04 1.87 2.04 3gqoA1 LYS 147 HB3 0.18 0.06 -0.01 -0.04 1.79 1.99 3gqoA1 LYS 147 HG2 0.07 0.07 0.02 -0.04 1.46 1.58 3gqoA1 LYS 147 HG3 0.07 -0.03 -0.01 -0.04 1.46 1.45 3gqoA1 LYS 147 HD2 0.06 0.02 0.01 -0.04 1.69 1.75 3gqoA1 LYS 147 HD3 0.11 -0.01 0.01 -0.04 1.68 1.74 3gqoA1 LYS 147 HE2 0.04 0.03 -0.00 -0.04 2.99 3.02 3gqoA1 LYS 147 HE3 0.04 0.04 0.00 -0.04 2.99 3.04 3gqoA1 TRP 148 H 0.39 0.05 -0.17 -0.55 7.97 7.69 3gqoA1 TRP 148 HA 0.00 0.09 0.48 -0.75 4.62 4.44 3gqoA1 TRP 148 HB2 0.01 -0.07 0.22 -0.04 3.23 3.36 3gqoA1 TRP 148 HB3 0.01 0.04 0.04 -0.04 3.23 3.28 3gqoA1 TRP 148 HD1 0.01 -0.08 -0.10 -0.04 7.22 7.00 3gqoA1 TRP 148 HE1 0.01 0.07 0.02 -0.04 10.20 10.25 3gqoA1 TRP 148 HE3 0.03 0.01 0.07 -0.04 7.59 7.66 3gqoA1 TRP 148 HZ2 0.01 0.03 0.11 -0.04 7.44 7.55 3gqoA1 TRP 148 HZ3 0.04 0.06 0.05 -0.04 7.13 7.24 3gqoA1 TRP 148 HH2 0.03 0.07 0.14 -0.04 7.19 7.38 3gqoA1 GLU 149 H 0.19 0.45 -0.23 -0.55 8.60 8.45 3gqoA1 GLU 149 HA 0.08 0.02 0.37 -0.75 4.29 4.00 3gqoA1 GLU 149 HB2 0.07 -0.03 -0.01 -0.04 2.09 2.08 3gqoA1 GLU 149 HB3 0.06 0.20 0.11 -0.04 1.99 2.31 3gqoA1 GLU 149 HG2 0.03 0.04 -0.24 -0.04 2.34 2.12 3gqoA1 GLU 149 HG3 0.02 -0.05 -0.10 -0.04 2.34 2.17 3gqoA1 MET 150 H 0.06 0.38 -0.18 -0.55 8.47 8.18 3gqoA1 MET 150 HA 0.02 0.06 0.33 -0.75 4.52 4.18 3gqoA1 MET 150 HB2 0.03 0.06 0.16 -0.04 2.15 2.36 3gqoA1 MET 150 HB3 0.03 0.03 0.13 -0.04 2.03 2.17 3gqoA1 MET 150 HG2 0.01 0.00 0.00 -0.04 2.63 2.61 3gqoA1 MET 150 HG3 0.00 0.00 -0.09 -0.04 2.56 2.44 3gqoA1 MET 150 HE3 0.00 -0.00 0.01 -0.04 2.10 2.06 3gqoA1 THR 151 H 0.01 0.43 -0.18 -0.55 8.28 7.99 3gqoA1 THR 151 HA -0.05 0.07 0.35 -0.75 4.39 4.00 3gqoA1 THR 151 HB -0.17 -0.03 0.13 -0.04 4.32 4.21 3gqoA1 THR 151 HG23 -0.16 -0.01 -0.05 -0.04 1.22 0.96 3gqoA1 LEU 152 H -0.02 0.67 -0.14 -0.55 8.37 8.33 3gqoA1 LEU 152 HA -0.08 -0.02 0.41 -0.75 4.35 3.90 3gqoA1 LEU 152 HB2 0.02 0.13 0.21 -0.04 1.64 1.96 3gqoA1 LEU 152 HB3 -0.01 0.00 -0.07 -0.04 1.64 1.53 3gqoA1 LEU 152 HG -0.04 -0.07 0.00 -0.04 1.64 1.49 3gqoA1 LEU 152 HD13 0.11 -0.03 -0.19 -0.04 0.93 0.78 3gqoA1 LEU 152 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 3gqoA1 LYS 153 H -0.00 0.80 0.01 -0.55 8.42 8.68 3gqoA1 LYS 153 HA -0.00 -0.01 0.37 -0.75 4.32 3.92 3gqoA1 LYS 153 HB2 0.00 0.10 0.14 -0.04 1.87 2.07 3gqoA1 LYS 153 HB3 0.00 0.00 -0.01 -0.04 1.79 1.75 3gqoA1 LYS 153 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 3gqoA1 LYS 153 HG3 0.01 -0.07 0.04 -0.04 1.46 1.40 3gqoA1 LYS 153 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 3gqoA1 LYS 153 HD3 0.02 -0.08 -0.15 -0.04 1.68 1.42 3gqoA1 LYS 153 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 3gqoA1 LYS 153 HE3 0.01 0.04 -0.03 -0.04 2.99 2.96 3gqoA1 GLU 154 H -0.02 0.44 -0.37 -0.55 8.60 8.10 3gqoA1 GLU 154 HA -0.02 0.05 0.38 -0.75 4.29 3.94 3gqoA1 GLU 154 HB2 -0.03 0.28 0.20 -0.04 2.09 2.51 3gqoA1 GLU 154 HB3 -0.04 -0.00 -0.06 -0.04 1.99 1.85 3gqoA1 GLU 154 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.31 3gqoA1 GLU 154 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.27 3gqoA1 ALA 155 H -0.06 0.46 -0.06 -0.55 8.40 8.20 3gqoA1 ALA 155 HA -0.06 0.04 0.67 -0.75 4.34 4.23 3gqoA1 ALA 155 HB3 -0.10 -0.01 0.09 -0.04 1.41 1.35 3gqoA1 VAL 156 H -0.06 0.52 -0.03 -0.55 8.24 8.13 3gqoA1 VAL 156 HA -0.10 0.01 0.38 -0.75 4.13 3.66 3gqoA1 VAL 156 HB -0.01 0.05 0.06 -0.04 2.12 2.18 3gqoA1 VAL 156 HG13 0.05 0.01 -0.15 -0.04 0.97 0.84 3gqoA1 VAL 156 HG23 -0.07 0.00 -0.07 -0.04 0.95 0.77 3gqoA1 ALA 157 H -0.02 0.27 -0.38 -0.55 8.40 7.73 3gqoA1 ALA 157 HA 0.01 0.09 0.34 -0.75 4.34 4.02 3gqoA1 ALA 157 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 3gqoA1 ARG 158 H -0.03 0.31 -0.17 -0.55 8.46 8.03 3gqoA1 ARG 158 HA -0.02 -0.05 0.35 -0.75 4.34 3.86 3gqoA1 ARG 158 HB2 -0.03 -0.10 0.11 -0.04 1.90 1.84 3gqoA1 ARG 158 HB3 -0.04 0.10 0.24 -0.04 1.80 2.06 3gqoA1 ARG 158 HG2 -0.05 -0.04 -0.03 -0.04 1.67 1.51 3gqoA1 ARG 158 HG3 -0.03 0.40 -1.07 -0.04 1.67 0.93 3gqoA1 ARG 158 HD2 -0.03 -0.03 -0.19 -0.04 3.22 2.93 3gqoA1 ARG 158 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.06 3gqoA1 ARG 159 H -0.04 0.32 -0.23 -0.55 8.46 7.96 3gqoA1 ARG 159 HA -0.02 -0.09 0.54 -0.75 4.34 4.02 3gqoA1 ARG 159 HB2 -0.05 -0.10 0.08 -0.04 1.90 1.79 3gqoA1 ARG 159 HB3 -0.06 0.06 0.15 -0.04 1.80 1.90 3gqoA1 ARG 159 HG2 0.01 0.19 0.20 -0.04 1.67 2.03 3gqoA1 ARG 159 HG3 0.01 -0.02 -0.25 -0.04 1.67 1.38 3gqoA1 ARG 159 HD2 -0.13 -0.05 0.04 -0.04 3.22 3.03 3gqoA1 ARG 159 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 3gqoA1 GLU 160 H -0.00 0.13 0.21 -0.55 8.60 8.39 3gqoA1 GLU 160 HA 0.01 -0.03 0.19 -0.75 4.29 3.71 3gqoA1 GLU 160 HB2 0.01 0.13 -0.12 -0.04 2.09 2.06 3gqoA1 GLU 160 HB3 0.02 -0.14 0.14 -0.04 1.99 1.96 3gqoA1 GLU 160 HG2 0.03 0.07 0.29 -0.04 2.34 2.69 3gqoA1 GLU 160 HG3 0.03 -0.07 0.25 -0.04 2.34 2.50