============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 7 1.000 6.649 -1.952 -1.005 -99.200 -91.000 TRP 23 1.040 2.923 8.999 -7.179 -99.200 -91.000 TRP6 23 1.020 2.847 7.592 -5.219 -99.200 -91.000 PHE 29 1.000 -8.808 3.689 -9.419 -99.200 -91.000 PHE 42 1.000 -12.992 -5.413 9.954 -99.200 -91.000 TYR 48 0.840 -8.901 -0.564 -5.638 -99.200 -91.000 HIS 55 0.900 7.971 -9.952 -6.097 -99.200 -91.000 TYR 60 0.840 6.774 -0.044 4.910 -99.200 -91.000 TYR 73 0.840 -0.533 -8.325 1.637 -99.200 -91.000 HIS 101 0.900 -11.585 9.547 3.720 -99.200 -91.000 HIS 107 0.900 -9.462 -9.592 11.223 -99.200 -91.000 PHE 116 1.000 -4.852 -0.787 11.156 -99.200 -91.000 PHE 128 1.000 -2.615 7.653 9.191 -99.200 -91.000 TYR 129 0.840 5.329 9.380 8.935 -99.200 -91.000 HIS 131 0.900 7.066 3.855 4.859 -99.200 -91.000 TYR 139 0.840 -2.532 10.701 4.127 -99.200 -91.000 PHE 152 1.000 -18.829 1.400 8.050 -99.200 -91.000 HIS 159 0.900 -14.295 19.428 -5.104 -99.200 -91.000 TYR 163 0.840 -10.253 14.425 5.068 -99.200 -91.000 TYR 172 0.840 -7.965 -6.551 22.557 -99.200 -91.000 HIS 177 0.900 -21.068 -0.808 18.193 -99.200 -91.000 TYR 188 0.840 8.150 12.316 5.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g69A1 ASN 47 HA -0.09 0.07 0.26 -0.75 4.76 4.25 3g69A1 GLU 48 H -0.02 0.20 0.15 -0.55 8.60 8.39 3g69A1 GLU 48 HA -0.02 0.10 0.71 -0.75 4.29 4.33 3g69A1 VAL 49 H -0.02 0.26 0.01 -0.55 8.24 7.94 3g69A1 VAL 49 HA 0.02 0.06 0.40 -0.75 4.13 3.85 3g69A1 VAL 49 HB 0.00 0.12 0.18 -0.04 2.12 2.38 3g69A1 VAL 49 HG13 0.02 0.02 -0.04 -0.04 0.97 0.92 3g69A1 VAL 49 HG23 0.05 0.01 0.07 -0.04 0.95 1.04 3g69A1 ILE 50 H -0.10 0.29 -0.26 -0.55 8.25 7.63 3g69A1 ILE 50 HA -0.17 0.05 0.31 -0.75 4.18 3.61 3g69A1 ILE 50 HB -0.27 0.11 0.11 -0.04 1.89 1.80 3g69A1 ILE 50 HG12 -0.91 -0.04 -0.13 -0.04 1.49 0.38 3g69A1 ILE 50 HG13 -0.26 -0.06 -0.09 -0.04 1.21 0.76 3g69A1 ILE 50 HG23 -0.71 -0.00 -0.15 -0.04 0.93 0.03 3g69A1 ILE 50 HD13 -0.26 -0.00 -0.18 -0.04 0.88 0.40 3g69A1 LYS 51 H -0.06 0.43 -0.29 -0.55 8.42 7.95 3g69A1 LYS 51 HA -0.00 0.04 0.38 -0.75 4.32 3.99 3g69A1 LYS 51 HB2 -0.02 0.08 0.19 -0.04 1.87 2.08 3g69A1 LYS 51 HB3 -0.00 -0.04 -0.00 -0.04 1.79 1.70 3g69A1 LYS 51 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 3g69A1 LYS 51 HG3 -0.04 0.24 0.11 -0.04 1.46 1.73 3g69A1 LYS 51 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 3g69A1 LYS 51 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 3g69A1 LYS 51 HE2 -0.02 0.06 -0.05 -0.04 2.99 2.94 3g69A1 LYS 51 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.93 3g69A1 GLU 52 H 0.02 0.57 -0.18 -0.55 8.60 8.46 3g69A1 GLU 52 HA 0.01 0.00 0.43 -0.75 4.29 3.97 3g69A1 GLU 52 HB2 0.04 0.00 0.16 -0.04 2.09 2.24 3g69A1 GLU 52 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 3g69A1 GLU 52 HG2 -0.01 -0.07 0.03 -0.04 2.34 2.25 3g69A1 GLU 52 HG3 -0.00 0.25 0.11 -0.04 2.34 2.66 3g69A1 PHE 53 H 0.17 0.67 -0.14 -0.55 8.34 8.48 3g69A1 PHE 53 HA 0.07 0.02 0.47 -0.75 4.62 4.41 3g69A1 PHE 53 HB2 0.04 0.03 0.09 -0.04 3.15 3.26 3g69A1 PHE 53 HB3 0.05 0.10 0.12 -0.04 3.06 3.29 3g69A1 PHE 53 HD2 0.19 0.04 -0.10 -0.04 7.28 7.37 3g69A1 PHE 53 HE2 0.11 0.11 -0.14 -0.04 7.38 7.41 3g69A1 PHE 53 HZ 0.10 -0.18 -0.01 -0.04 7.32 7.20 3g69A1 ASP 54 H 0.21 0.60 -0.03 -0.55 8.40 8.64 3g69A1 ASP 54 HA -0.04 0.06 0.49 -0.75 4.63 4.39 3g69A1 ASP 54 HB2 0.10 0.06 0.08 -0.04 2.71 2.92 3g69A1 ASP 54 HB3 0.09 -0.03 -0.04 -0.04 2.70 2.69 3g69A1 GLU 55 H 0.01 0.48 -0.27 -0.55 8.60 8.28 3g69A1 GLU 55 HA -0.01 0.03 0.50 -0.75 4.29 4.05 3g69A1 GLU 55 HB2 0.00 0.00 0.08 -0.04 2.09 2.14 3g69A1 GLU 55 HB3 -0.00 0.04 0.17 -0.04 1.99 2.16 3g69A1 GLU 55 HG2 -0.00 -0.04 -0.04 -0.04 2.34 2.22 3g69A1 GLU 55 HG3 -0.01 0.00 -0.25 -0.04 2.34 2.05 3g69A1 THR 56 H -0.04 0.67 -0.03 -0.55 8.28 8.34 3g69A1 THR 56 HA -0.01 -0.01 0.45 -0.75 4.39 4.06 3g69A1 THR 56 HB -0.07 0.11 0.13 -0.04 4.32 4.45 3g69A1 THR 56 HG23 0.04 -0.03 -0.10 -0.04 1.22 1.09 3g69A1 VAL 57 H -0.26 0.62 -0.14 -0.55 8.24 7.92 3g69A1 VAL 57 HA -0.14 -0.05 0.34 -0.75 4.13 3.53 3g69A1 VAL 57 HB -0.25 0.10 0.10 -0.04 2.12 2.03 3g69A1 VAL 57 HG13 -0.08 0.02 -0.32 -0.04 0.97 0.55 3g69A1 VAL 57 HG23 -0.65 0.05 -0.02 -0.04 0.95 0.29 3g69A1 SER 58 H -0.07 0.54 -0.25 -0.55 8.46 8.14 3g69A1 SER 58 HA -0.04 0.02 0.32 -0.75 4.49 4.04 3g69A1 SER 58 HB2 -0.02 -0.07 0.11 -0.04 3.95 3.93 3g69A1 SER 58 HB3 -0.02 0.07 0.13 -0.04 3.93 4.06 3g69A1 GLN 59 H -0.03 0.39 -0.48 -0.55 8.47 7.79 3g69A1 GLN 59 HA -0.01 0.00 0.80 -0.75 4.36 4.39 3g69A1 GLN 59 HB2 -0.01 0.00 0.13 -0.04 2.15 2.23 3g69A1 GLN 59 HB3 -0.01 0.00 0.14 -0.04 2.02 2.11 3g69A1 GLN 59 HG2 -0.01 0.00 -0.02 -0.04 2.40 2.32 3g69A1 GLN 59 HG3 -0.00 0.00 0.01 -0.04 2.39 2.35 3g69A1 GLN 59 HE21 -0.00 -0.04 0.01 -0.04 6.97 6.90 3g69A1 GLN 59 HE22 -0.00 -0.04 0.02 -0.04 7.69 7.62 3g69A1 MET 60 H -0.03 0.60 -0.14 -0.55 8.47 8.35 3g69A1 MET 60 HA -0.02 -0.02 0.50 -0.75 4.52 4.22 3g69A1 MET 60 HB2 -0.04 0.23 0.14 -0.04 2.15 2.44 3g69A1 MET 60 HB3 -0.02 -0.10 -0.00 -0.04 2.03 1.87 3g69A1 MET 60 HG2 -0.03 -0.07 -0.02 -0.04 2.63 2.47 3g69A1 MET 60 HG3 -0.05 0.25 -0.01 -0.04 2.56 2.71 3g69A1 MET 60 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.00 3g69A1 ASP 61 H -0.01 0.09 0.19 -0.55 8.40 8.12 3g69A1 ASP 61 HA -0.01 0.10 0.54 -0.75 4.63 4.51 3g69A1 ASP 61 HB2 -0.00 0.13 0.18 -0.04 2.71 2.98 3g69A1 ASP 61 HB3 -0.00 -0.06 0.19 -0.04 2.70 2.78 3g69A1 LYS 62 H -0.01 0.21 0.21 -0.55 8.42 8.27 3g69A1 LYS 62 HA -0.02 0.16 0.38 -0.75 4.32 4.09 3g69A1 ALA 63 H -0.00 0.13 -0.04 -0.55 8.40 7.94 3g69A1 ALA 63 HA 0.01 0.11 0.46 -0.75 4.34 4.16 3g69A1 ALA 63 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 3g69A1 GLU 64 H 0.01 0.09 -0.29 -0.55 8.60 7.86 3g69A1 GLU 64 HA 0.02 0.06 0.48 -0.75 4.29 4.09 3g69A1 GLU 64 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 3g69A1 GLU 64 HB3 0.01 0.07 0.12 -0.04 1.99 2.14 3g69A1 GLU 64 HG2 0.02 0.07 -0.27 -0.04 2.34 2.11 3g69A1 GLU 64 HG3 0.02 -0.03 0.04 -0.04 2.34 2.32 3g69A1 LEU 65 H 0.01 0.62 -0.04 -0.55 8.37 8.41 3g69A1 LEU 65 HA 0.06 0.05 0.49 -0.75 4.35 4.19 3g69A1 LEU 65 HB2 -0.01 0.09 0.13 -0.04 1.64 1.80 3g69A1 LEU 65 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.56 3g69A1 LEU 65 HG -0.00 0.02 -0.08 -0.04 1.64 1.53 3g69A1 LEU 65 HD13 -0.03 0.03 -0.13 -0.04 0.93 0.76 3g69A1 LEU 65 HD23 0.01 -0.03 0.02 -0.04 0.89 0.86 3g69A1 GLU 66 H 0.03 0.48 -0.24 -0.55 8.60 8.32 3g69A1 GLU 66 HA 0.09 0.06 0.49 -0.75 4.29 4.17 3g69A1 GLU 66 HB2 0.03 0.06 0.12 -0.04 2.09 2.26 3g69A1 GLU 66 HB3 0.04 -0.04 0.05 -0.04 1.99 2.00 3g69A1 GLU 66 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.27 3g69A1 GLU 66 HG3 -0.01 0.33 0.13 -0.04 2.34 2.76 3g69A1 GLU 67 H 0.05 0.51 -0.06 -0.55 8.60 8.56 3g69A1 GLU 67 HA 0.06 0.00 0.49 -0.75 4.29 4.09 3g69A1 GLU 67 HB2 0.03 0.00 0.12 -0.04 2.09 2.20 3g69A1 GLU 67 HB3 0.04 0.00 0.14 -0.04 1.99 2.12 3g69A1 GLU 67 HG2 0.03 -0.03 -0.12 -0.04 2.34 2.18 3g69A1 GLU 67 HG3 0.03 -0.02 0.06 -0.04 2.34 2.36 3g69A1 ARG 68 H 0.09 0.57 -0.16 -0.55 8.46 8.40 3g69A1 ARG 68 HA 0.05 0.01 0.54 -0.75 4.34 4.18 3g69A1 ARG 68 HB2 0.13 0.11 0.19 -0.04 1.90 2.28 3g69A1 ARG 68 HB3 0.09 0.10 -0.00 -0.04 1.80 1.94 3g69A1 ARG 68 HG2 0.03 -0.09 0.10 -0.04 1.67 1.66 3g69A1 ARG 68 HG3 0.04 0.06 0.09 -0.04 1.67 1.82 3g69A1 ARG 68 HD2 0.06 -0.07 0.01 -0.04 3.22 3.17 3g69A1 ARG 68 HD3 0.05 0.41 0.12 -0.04 3.22 3.76 3g69A1 TRP 69 H 0.30 0.55 -0.12 -0.55 7.97 8.16 3g69A1 TRP 69 HA 0.01 0.05 0.43 -0.75 4.62 4.35 3g69A1 TRP 69 HB2 0.01 0.14 0.17 -0.04 3.23 3.50 3g69A1 TRP 69 HB3 0.01 0.06 0.11 -0.04 3.23 3.36 3g69A1 TRP 69 HD1 0.01 -0.02 -0.10 -0.04 7.22 7.06 3g69A1 TRP 69 HE1 0.01 0.06 -0.02 -0.04 10.20 10.21 3g69A1 TRP 69 HE3 0.02 -0.02 -0.03 -0.04 7.59 7.52 3g69A1 TRP 69 HZ2 0.03 0.09 -0.01 -0.04 7.44 7.51 3g69A1 TRP 69 HZ3 0.04 0.04 -0.19 -0.04 7.13 6.98 3g69A1 TRP 69 HH2 0.04 0.07 -0.02 -0.04 7.19 7.24 3g69A1 ARG 70 H 0.17 0.37 -0.29 -0.55 8.46 8.16 3g69A1 ARG 70 HA 0.06 0.00 0.33 -0.75 4.34 3.97 3g69A1 ARG 70 HB2 0.08 0.00 0.17 -0.04 1.90 2.11 3g69A1 ARG 70 HB3 0.05 0.00 0.02 -0.04 1.80 1.83 3g69A1 ARG 70 HG2 0.11 -0.02 0.02 -0.04 1.67 1.75 3g69A1 ARG 70 HG3 0.14 0.00 0.07 -0.04 1.67 1.84 3g69A1 ARG 70 HD2 0.05 -0.01 0.01 -0.04 3.22 3.22 3g69A1 ARG 70 HD3 0.06 -0.01 -0.00 -0.04 3.22 3.23 3g69A1 LEU 71 H 0.03 0.50 -0.20 -0.55 8.37 8.16 3g69A1 LEU 71 HA 0.02 0.03 0.49 -0.75 4.35 4.14 3g69A1 LEU 71 HB2 -0.00 0.14 0.21 -0.04 1.64 1.95 3g69A1 LEU 71 HB3 -0.00 -0.07 0.03 -0.04 1.64 1.56 3g69A1 LEU 71 HG 0.02 0.14 0.09 -0.04 1.64 1.86 3g69A1 LEU 71 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 3g69A1 LEU 71 HD23 0.02 -0.01 0.03 -0.04 0.89 0.88 3g69A1 ALA 72 H -0.11 0.53 -0.19 -0.55 8.40 8.09 3g69A1 ALA 72 HA -0.10 -0.04 0.46 -0.75 4.34 3.91 3g69A1 ALA 72 HB3 -0.37 0.03 0.04 -0.04 1.41 1.07 3g69A1 GLN 73 H -0.21 0.53 -0.08 -0.55 8.47 8.16 3g69A1 GLN 73 HA -0.12 0.08 0.45 -0.75 4.36 4.01 3g69A1 GLN 73 HB2 -0.05 0.01 0.15 -0.04 2.15 2.21 3g69A1 GLN 73 HB3 -0.03 -0.02 -0.02 -0.04 2.02 1.91 3g69A1 GLN 73 HG2 -0.13 0.07 -0.04 -0.04 2.40 2.26 3g69A1 GLN 73 HG3 -0.50 0.07 0.01 -0.04 2.39 1.93 3g69A1 GLN 73 HE21 0.28 -0.05 -0.04 -0.04 6.97 7.13 3g69A1 GLN 73 HE22 0.20 0.08 -0.05 -0.04 7.69 7.87 3g69A1 ALA 74 H -0.01 0.48 -0.23 -0.55 8.40 8.09 3g69A1 ALA 74 HA 0.00 0.02 0.43 -0.75 4.34 4.04 3g69A1 ALA 74 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 3g69A1 PHE 75 H 0.14 0.39 -0.21 -0.55 8.34 8.10 3g69A1 PHE 75 HA -0.01 0.03 0.46 -0.75 4.62 4.35 3g69A1 PHE 75 HB2 -0.03 -0.01 0.14 -0.04 3.15 3.21 3g69A1 PHE 75 HB3 -0.07 0.10 0.25 -0.04 3.06 3.30 3g69A1 PHE 75 HD2 0.01 0.02 -0.07 -0.04 7.28 7.19 3g69A1 PHE 75 HE2 0.15 0.04 -0.04 -0.04 7.38 7.49 3g69A1 PHE 75 HZ 0.21 0.01 -0.04 -0.04 7.32 7.47 3g69A1 ASN 76 H 0.13 0.57 -0.01 -0.55 8.53 8.67 3g69A1 ASN 76 HA -0.00 -0.03 0.49 -0.75 4.76 4.46 3g69A1 ASN 76 HB2 -0.00 0.08 0.15 -0.04 2.88 3.06 3g69A1 ASN 76 HB3 0.01 0.07 -0.01 -0.04 2.79 2.82 3g69A1 ASN 76 HD21 0.02 0.35 0.12 -0.04 7.03 7.48 3g69A1 ASN 76 HD22 -0.01 0.36 0.01 -0.04 7.74 8.06 3g69A1 ALA 77 H -0.04 0.26 -0.52 -0.55 8.40 7.55 3g69A1 ALA 77 HA -0.03 0.10 0.41 -0.75 4.34 4.06 3g69A1 ALA 77 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 3g69A1 THR 78 H -0.13 0.29 -0.19 -0.55 8.28 7.70 3g69A1 THR 78 HA -0.07 0.16 0.72 -0.75 4.39 4.45 3g69A1 THR 78 HB -0.09 -0.09 0.09 -0.04 4.32 4.19 3g69A1 THR 78 HG23 -0.04 -0.02 -0.05 -0.04 1.22 1.07 3g69A1 LEU 79 H -0.22 0.23 -0.22 -0.55 8.37 7.62 3g69A1 LEU 79 HA -0.31 -0.11 0.31 -0.75 4.35 3.50 3g69A1 LEU 79 HB2 -0.45 -0.01 0.05 -0.04 1.64 1.19 3g69A1 LEU 79 HB3 -0.12 0.09 0.09 -0.04 1.64 1.66 3g69A1 LEU 79 HG -0.05 0.14 -0.33 -0.04 1.64 1.36 3g69A1 LEU 79 HD13 -0.06 -0.04 -0.06 -0.04 0.93 0.73 3g69A1 LEU 79 HD23 0.08 0.01 -0.23 -0.04 0.89 0.72 3g69A1 LYS 80 H -0.10 0.01 0.20 -0.55 8.42 7.98 3g69A1 LYS 80 HA -0.03 0.17 0.74 -0.75 4.32 4.45 3g69A1 PRO 81 HA 0.00 0.07 0.56 -0.51 4.44 4.57 3g69A1 PRO 81 HB2 0.01 -0.03 0.03 -0.04 2.28 2.24 3g69A1 PRO 81 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 3g69A1 PRO 81 HG2 0.01 -0.02 0.10 -0.04 2.03 2.08 3g69A1 PRO 81 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 3g69A1 PRO 81 HD2 -0.01 0.03 0.22 -0.04 3.68 3.88 3g69A1 PRO 81 HD3 -0.00 0.21 0.26 -0.04 3.65 4.08 3g69A1 SER 82 H -0.00 0.23 0.21 -0.55 8.46 8.35 3g69A1 SER 82 HA -0.00 0.14 0.69 -0.75 4.49 4.56 3g69A1 SER 82 HB2 -0.01 -0.10 0.11 -0.04 3.95 3.91 3g69A1 SER 82 HB3 -0.02 0.09 -0.17 -0.04 3.93 3.80 3g69A1 GLU 83 H -0.00 0.13 0.09 -0.55 8.60 8.28 3g69A1 GLU 83 HA 0.01 0.11 0.67 -0.75 4.29 4.33 3g69A1 GLU 83 HB2 0.00 -0.02 0.08 -0.04 2.09 2.12 3g69A1 GLU 83 HB3 0.01 -0.01 0.08 -0.04 1.99 2.02 3g69A1 GLU 83 HG2 0.03 0.05 -0.04 -0.04 2.34 2.33 3g69A1 GLU 83 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.28 3g69A1 ILE 84 H 0.02 0.20 0.13 -0.55 8.25 8.06 3g69A1 ILE 84 HA -0.01 0.09 0.57 -0.75 4.18 4.08 3g69A1 ILE 84 HB -0.01 -0.00 0.09 -0.04 1.89 1.92 3g69A1 ILE 84 HG12 -0.04 0.09 -0.14 -0.04 1.49 1.35 3g69A1 ILE 84 HG13 -0.02 -0.04 -0.29 -0.04 1.21 0.82 3g69A1 ILE 84 HG23 -0.10 0.01 -0.19 -0.04 0.93 0.61 3g69A1 ILE 84 HD13 -0.05 0.00 -0.11 -0.04 0.88 0.69 3g69A1 LEU 85 H 0.00 0.15 0.14 -0.55 8.37 8.12 3g69A1 LEU 85 HA 0.12 0.11 0.66 -0.75 4.35 4.49 3g69A1 LEU 85 HB2 0.01 0.00 -0.00 -0.04 1.64 1.61 3g69A1 LEU 85 HB3 0.04 0.03 0.05 -0.04 1.64 1.71 3g69A1 LEU 85 HG 0.02 -0.00 -0.14 -0.04 1.64 1.48 3g69A1 LEU 85 HD13 -0.01 0.00 0.04 -0.04 0.93 0.92 3g69A1 LEU 85 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3g69A1 ASP 86 H 0.19 0.12 0.13 -0.55 8.40 8.30 3g69A1 ASP 86 HA 0.30 0.11 0.52 -0.75 4.63 4.81 3g69A1 ASP 86 HB2 0.35 0.20 0.19 -0.04 2.71 3.40 3g69A1 ASP 86 HB3 0.15 -0.03 0.15 -0.04 2.70 2.93 3g69A1 PRO 87 HA -0.16 0.11 0.53 -0.51 4.44 4.41 3g69A1 PRO 87 HB2 -0.78 0.03 -0.09 -0.04 2.28 1.40 3g69A1 PRO 87 HB3 -0.30 -0.03 0.07 -0.04 2.02 1.73 3g69A1 PRO 87 HG2 -0.42 0.00 -0.02 -0.04 2.03 1.55 3g69A1 PRO 87 HG3 -0.24 0.03 -0.01 -0.04 2.03 1.77 3g69A1 PRO 87 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 3g69A1 PRO 87 HD3 -0.12 0.32 0.20 -0.04 3.65 4.01 3g69A1 PHE 88 H 0.14 0.06 -0.33 -0.55 8.34 7.66 3g69A1 PHE 88 HA 0.01 0.20 0.52 -0.75 4.62 4.60 3g69A1 PHE 88 HB2 0.05 0.01 -0.01 -0.04 3.15 3.16 3g69A1 PHE 88 HB3 0.05 0.03 0.11 -0.04 3.06 3.21 3g69A1 PHE 88 HD2 0.04 0.02 -0.08 -0.04 7.28 7.22 3g69A1 PHE 88 HE2 -0.17 -0.02 -0.23 -0.04 7.38 6.92 3g69A1 PHE 88 HZ -0.06 0.14 -0.17 -0.04 7.32 7.20 3g69A1 THR 89 H 0.05 0.36 -0.57 -0.55 8.28 7.57 3g69A1 THR 89 HA 0.06 0.12 0.76 -0.75 4.39 4.58 3g69A1 THR 89 HB 0.06 0.02 -0.05 -0.04 4.32 4.31 3g69A1 THR 89 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.12 3g69A1 GLU 90 H 0.02 0.12 0.02 -0.55 8.60 8.22 3g69A1 GLU 90 HA 0.01 0.03 0.18 -0.75 4.29 3.75 3g69A1 VAL 97 HA 0.01 -0.01 0.12 -0.75 4.13 3.50 3g69A1 SER 98 H 0.02 0.21 0.11 -0.55 8.46 8.25 3g69A1 SER 98 HA 0.03 0.08 0.28 -0.75 4.49 4.13 3g69A1 SER 98 HB2 0.03 0.00 0.04 -0.04 3.95 3.98 3g69A1 SER 98 HB3 0.03 0.09 0.13 -0.04 3.93 4.14 3g69A1 GLU 99 H 0.05 0.20 0.18 -0.55 8.60 8.48 3g69A1 GLU 99 HA 0.01 0.21 0.76 -0.75 4.29 4.52 3g69A1 GLU 99 HB2 0.03 0.01 0.09 -0.04 2.09 2.19 3g69A1 GLU 99 HB3 0.01 -0.05 0.17 -0.04 1.99 2.08 3g69A1 GLU 99 HG2 0.02 0.07 0.00 -0.04 2.34 2.40 3g69A1 GLU 99 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 3g69A1 TYR 100 H 0.12 0.02 -0.28 -0.55 8.29 7.59 3g69A1 TYR 100 HA -0.24 0.01 0.43 -0.75 4.56 4.00 3g69A1 TYR 100 HB2 -0.05 0.00 0.09 -0.04 3.06 3.06 3g69A1 TYR 100 HB3 -0.06 0.02 0.05 -0.04 2.98 2.95 3g69A1 TYR 100 HD2 -0.18 -0.03 -0.03 -0.04 7.15 6.87 3g69A1 TYR 100 HE2 0.01 0.08 -0.11 -0.04 6.85 6.79 3g69A1 ALA 101 H -0.62 0.13 0.20 -0.55 8.40 7.56 3g69A1 ALA 101 HA -0.43 -0.00 0.36 -0.75 4.34 3.51 3g69A1 ALA 101 HB3 -0.45 0.06 -0.13 -0.04 1.41 0.84 3g69A1 ASN 102 H -0.13 0.51 -0.36 -0.55 8.53 8.00 3g69A1 ASN 102 HA -0.05 0.07 0.39 -0.75 4.76 4.41 3g69A1 ASN 102 HB2 -0.05 -0.02 0.09 -0.04 2.88 2.87 3g69A1 ASN 102 HB3 -0.03 -0.00 -0.04 -0.04 2.79 2.68 3g69A1 ASN 102 HD21 -0.00 -0.00 0.08 -0.04 7.03 7.06 3g69A1 ASN 102 HD22 -0.01 -0.02 0.05 -0.04 7.74 7.72 3g69A1 MET 103 H -0.10 0.05 -0.33 -0.55 8.47 7.55 3g69A1 MET 103 HA -0.02 0.08 0.34 -0.75 4.52 4.17 3g69A1 MET 103 HB2 -0.01 -0.02 0.14 -0.04 2.15 2.22 3g69A1 MET 103 HB3 -0.04 -0.03 0.06 -0.04 2.03 1.98 3g69A1 MET 103 HG2 -0.08 0.08 -0.32 -0.04 2.63 2.26 3g69A1 MET 103 HG3 -0.08 0.03 -0.04 -0.04 2.56 2.44 3g69A1 MET 103 HE3 -0.10 0.01 -0.16 -0.04 2.10 1.81 3g69A1 LEU 104 H -0.08 0.51 -0.46 -0.55 8.37 7.79 3g69A1 LEU 104 HA 0.05 0.13 0.63 -0.75 4.35 4.40 3g69A1 LEU 104 HB2 -0.10 0.09 0.03 -0.04 1.64 1.61 3g69A1 LEU 104 HB3 0.00 0.04 0.08 -0.04 1.64 1.72 3g69A1 LEU 104 HG -0.16 -0.13 -0.11 -0.04 1.64 1.20 3g69A1 LEU 104 HD13 -0.18 0.00 -0.08 -0.04 0.93 0.63 3g69A1 LEU 104 HD23 -0.05 0.02 -0.20 -0.04 0.89 0.61 3g69A1 LYS 105 H -0.02 0.26 -0.19 -0.55 8.42 7.92 3g69A1 LYS 105 HA 0.04 0.13 0.29 -0.75 4.32 4.03 3g69A1 LYS 105 HB2 -0.00 0.12 0.13 -0.04 1.87 2.08 3g69A1 LYS 105 HB3 0.02 -0.23 -0.11 -0.04 1.79 1.44 3g69A1 LYS 105 HG2 0.01 0.02 -0.15 -0.04 1.46 1.30 3g69A1 LYS 105 HG3 -0.04 0.12 -0.10 -0.04 1.46 1.41 3g69A1 LYS 105 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 3g69A1 LYS 105 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.57 3g69A1 LYS 105 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 3g69A1 LYS 105 HE3 -0.03 0.09 -0.17 -0.04 2.99 2.84 3g69A1 VAL 106 H 0.14 0.84 0.18 -0.55 8.24 8.85 3g69A1 VAL 106 HA 0.00 0.10 0.82 -0.75 4.13 4.30 3g69A1 VAL 106 HB 0.37 0.03 0.20 -0.04 2.12 2.67 3g69A1 VAL 106 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 3g69A1 VAL 106 HG23 0.08 0.07 -0.16 -0.04 0.95 0.90 3g69A1 HIS 107 H -0.16 0.20 0.02 -0.55 8.41 7.92 3g69A1 HIS 107 HA 0.06 0.03 0.33 -0.75 4.63 4.29 3g69A1 HIS 107 HB2 0.08 0.16 0.05 -0.04 3.26 3.52 3g69A1 HIS 107 HB3 0.07 0.00 0.25 -0.04 3.20 3.48 3g69A1 HIS 107 HD2 0.03 0.00 0.03 -0.04 6.97 6.99 3g69A1 HIS 107 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 3g69A1 GLU 108 H 0.08 0.06 -0.31 -0.55 8.60 7.89 3g69A1 GLU 108 HA 0.09 -0.01 0.24 -0.75 4.29 3.85 3g69A1 GLU 108 HB2 0.21 0.26 0.09 -0.04 2.09 2.61 3g69A1 GLU 108 HB3 0.21 -0.03 0.06 -0.04 1.99 2.19 3g69A1 GLU 108 HG2 0.11 -0.06 -0.32 -0.04 2.34 2.03 3g69A1 GLU 108 HG3 0.09 0.01 -0.08 -0.04 2.34 2.32 3g69A1 ARG 109 H 0.12 0.41 -0.60 -0.55 8.46 7.84 3g69A1 ARG 109 HA -0.39 0.22 0.98 -0.75 4.34 4.39 3g69A1 ARG 109 HB2 0.10 0.12 0.17 -0.04 1.90 2.24 3g69A1 ARG 109 HB3 -0.31 -0.04 0.14 -0.04 1.80 1.55 3g69A1 ARG 109 HG2 -0.84 0.04 0.04 -0.04 1.67 0.88 3g69A1 ARG 109 HG3 0.02 0.03 0.02 -0.04 1.67 1.69 3g69A1 ARG 109 HD2 -0.11 -0.02 0.04 -0.04 3.22 3.09 3g69A1 ARG 109 HD3 -0.01 -0.04 0.03 -0.04 3.22 3.16 3g69A1 ILE 110 H -0.25 0.59 0.27 -0.55 8.25 8.31 3g69A1 ILE 110 HA 0.03 0.34 0.68 -0.75 4.18 4.47 3g69A1 ILE 110 HB -0.06 -0.04 0.00 -0.04 1.89 1.76 3g69A1 ILE 110 HG12 -0.11 0.07 -0.43 -0.04 1.49 0.97 3g69A1 ILE 110 HG13 -0.10 0.02 -0.41 -0.04 1.21 0.68 3g69A1 ILE 110 HG23 -0.06 -0.01 -0.29 -0.04 0.93 0.53 3g69A1 ILE 110 HD13 -0.07 -0.02 -0.23 -0.04 0.88 0.52 3g69A1 GLY 111 H -0.40 0.18 0.15 -0.55 8.43 7.80 3g69A1 GLY 111 HA2 -1.64 -0.01 0.22 -0.51 4.01 2.07 3g69A1 GLY 111 HA3 -0.30 0.45 1.07 -0.51 4.01 4.72 3g69A1 TYR 112 H -0.23 0.65 0.39 -0.55 8.29 8.55 3g69A1 TYR 112 HA -0.14 0.07 0.60 -0.75 4.56 4.33 3g69A1 TYR 112 HB2 -0.09 -0.01 -0.18 -0.04 3.06 2.74 3g69A1 TYR 112 HB3 -0.19 0.02 -0.13 -0.04 2.98 2.64 3g69A1 TYR 112 HD2 -0.25 -0.02 -0.29 -0.04 7.15 6.55 3g69A1 TYR 112 HE2 -0.18 0.02 -0.10 -0.04 6.85 6.55 3g69A1 VAL 113 H 0.17 0.62 0.27 -0.55 8.24 8.75 3g69A1 VAL 113 HA 0.20 0.29 1.11 -0.75 4.13 4.98 3g69A1 VAL 113 HB 0.19 0.02 -0.06 -0.04 2.12 2.22 3g69A1 VAL 113 HG13 0.14 -0.01 -0.15 -0.04 0.97 0.92 3g69A1 VAL 113 HG23 0.23 0.03 -0.01 -0.04 0.95 1.15 3g69A1 GLU 114 H 0.31 0.84 0.38 -0.55 8.60 9.59 3g69A1 GLU 114 HA 0.21 0.28 1.13 -0.75 4.29 5.15 3g69A1 GLU 114 HB2 0.18 -0.01 -0.07 -0.04 2.09 2.15 3g69A1 GLU 114 HB3 0.46 0.01 0.20 -0.04 1.99 2.62 3g69A1 GLU 114 HG2 0.26 -0.01 -0.34 -0.04 2.34 2.21 3g69A1 GLU 114 HG3 0.17 0.02 -0.04 -0.04 2.34 2.46 3g69A1 ILE 115 H 0.15 0.85 0.23 -0.55 8.25 8.93 3g69A1 ILE 115 HA 0.19 0.27 1.15 -0.75 4.18 5.04 3g69A1 ILE 115 HB 0.03 -0.05 0.09 -0.04 1.89 1.92 3g69A1 ILE 115 HG12 -0.05 0.05 -0.29 -0.04 1.49 1.16 3g69A1 ILE 115 HG13 0.09 -0.03 -0.50 -0.04 1.21 0.73 3g69A1 ILE 115 HG23 -0.03 -0.03 -0.11 -0.04 0.93 0.73 3g69A1 ILE 115 HD13 -0.22 0.01 -0.18 -0.04 0.88 0.45 3g69A1 PRO 116 HA 0.08 0.03 0.41 -0.51 4.44 4.45 3g69A1 PRO 116 HB2 0.11 0.06 0.09 -0.04 2.28 2.50 3g69A1 PRO 116 HB3 0.08 0.04 0.09 -0.04 2.02 2.19 3g69A1 PRO 116 HG2 0.26 0.08 0.04 -0.04 2.03 2.38 3g69A1 PRO 116 HG3 0.15 0.01 -0.02 -0.04 2.03 2.12 3g69A1 PRO 116 HD2 0.22 0.39 0.34 -0.04 3.68 4.59 3g69A1 PRO 116 HD3 0.31 0.21 -0.13 -0.04 3.65 3.99 3g69A1 ALA 117 H 0.07 0.15 -0.22 -0.55 8.40 7.85 3g69A1 ALA 117 HA 0.03 0.09 0.27 -0.75 4.34 3.98 3g69A1 ALA 117 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 3g69A1 ILE 118 H 0.03 0.31 -0.43 -0.55 8.25 7.61 3g69A1 ILE 118 HA 0.01 0.23 0.82 -0.75 4.18 4.47 3g69A1 ILE 118 HB 0.00 -0.04 0.05 -0.04 1.89 1.86 3g69A1 ILE 118 HG12 -0.01 -0.04 -0.10 -0.04 1.49 1.29 3g69A1 ILE 118 HG13 0.03 0.01 -0.22 -0.04 1.21 0.98 3g69A1 ILE 118 HG23 -0.03 0.01 -0.32 -0.04 0.93 0.55 3g69A1 ILE 118 HD13 -0.05 -0.02 -0.21 -0.04 0.88 0.56 3g69A1 ASP 119 H 0.04 0.32 -0.15 -0.55 8.40 8.06 3g69A1 ASP 119 HA 0.04 -0.01 0.28 -0.75 4.63 4.18 3g69A1 ASP 119 HB2 0.02 0.05 -0.05 -0.04 2.71 2.69 3g69A1 ASP 119 HB3 0.02 0.07 -0.12 -0.04 2.70 2.63 3g69A1 GLN 120 H 0.07 0.29 -0.09 -0.55 8.47 8.19 3g69A1 GLN 120 HA 0.06 0.20 0.97 -0.75 4.36 4.83 3g69A1 GLN 120 HB2 0.09 -0.08 -0.06 -0.04 2.15 2.07 3g69A1 GLN 120 HB3 0.12 -0.03 -0.11 -0.04 2.02 1.96 3g69A1 GLN 120 HG2 0.06 0.28 -0.41 -0.04 2.40 2.29 3g69A1 GLN 120 HG3 0.10 0.08 -0.10 -0.04 2.39 2.43 3g69A1 GLN 120 HE21 0.05 -0.15 0.06 -0.04 6.97 6.88 3g69A1 GLN 120 HE22 0.05 0.10 -0.04 -0.04 7.69 7.75 3g69A1 GLU 121 H 0.05 0.31 0.08 -0.55 8.60 8.49 3g69A1 GLU 121 HA 0.15 0.28 0.72 -0.75 4.29 4.68 3g69A1 GLU 121 HB2 -0.05 -0.01 0.14 -0.04 2.09 2.13 3g69A1 GLU 121 HB3 -0.09 -0.00 -0.01 -0.04 1.99 1.85 3g69A1 GLU 121 HG2 0.13 0.04 0.01 -0.04 2.34 2.47 3g69A1 GLU 121 HG3 0.05 -0.05 -0.38 -0.04 2.34 1.92 3g69A1 ILE 122 H 0.15 0.59 0.23 -0.55 8.25 8.67 3g69A1 ILE 122 HA 0.03 0.24 0.95 -0.75 4.18 4.64 3g69A1 ILE 122 HB 0.13 -0.04 0.08 -0.04 1.89 2.02 3g69A1 ILE 122 HG12 0.07 -0.00 -0.05 -0.04 1.49 1.47 3g69A1 ILE 122 HG13 0.11 -0.14 -0.38 -0.04 1.21 0.75 3g69A1 ILE 122 HG23 -0.01 0.04 -0.08 -0.04 0.93 0.84 3g69A1 ILE 122 HD13 0.24 0.03 -0.17 -0.04 0.88 0.94 3g69A1 PRO 123 HA -0.08 0.14 0.83 -0.51 4.44 4.81 3g69A1 PRO 123 HB2 -0.26 0.08 0.05 -0.04 2.28 2.11 3g69A1 PRO 123 HB3 -0.12 -0.03 0.14 -0.04 2.02 1.97 3g69A1 PRO 123 HG2 0.16 0.16 0.30 -0.04 2.03 2.61 3g69A1 PRO 123 HG3 0.06 0.00 0.19 -0.04 2.03 2.24 3g69A1 PRO 123 HD2 0.02 0.08 0.38 -0.04 3.68 4.11 3g69A1 PRO 123 HD3 -0.05 0.14 0.23 -0.04 3.65 3.93 3g69A1 MET 124 H -0.23 0.63 0.34 -0.55 8.47 8.66 3g69A1 MET 124 HA -0.04 0.32 0.96 -0.75 4.52 5.00 3g69A1 MET 124 HB2 -0.13 -0.07 -0.24 -0.04 2.15 1.67 3g69A1 MET 124 HB3 -0.05 0.03 -0.18 -0.04 2.03 1.79 3g69A1 MET 124 HG2 0.02 0.02 -0.18 -0.04 2.63 2.44 3g69A1 MET 124 HG3 0.00 -0.08 -0.20 -0.04 2.56 2.25 3g69A1 MET 124 HE3 -0.01 -0.01 -0.29 -0.04 2.10 1.75 3g69A1 TYR 125 H 0.08 0.55 0.39 -0.55 8.29 8.76 3g69A1 TYR 125 HA -0.02 0.15 0.93 -0.75 4.56 4.87 3g69A1 TYR 125 HB2 -0.03 0.07 -0.06 -0.04 3.06 3.01 3g69A1 TYR 125 HB3 -0.02 0.00 0.05 -0.04 2.98 2.97 3g69A1 TYR 125 HD2 -0.01 0.12 -0.18 -0.04 7.15 7.03 3g69A1 TYR 125 HE2 0.00 0.06 -0.17 -0.04 6.85 6.70 3g69A1 VAL 126 H 0.12 0.21 0.17 -0.55 8.24 8.19 3g69A1 VAL 126 HA 0.06 0.05 0.84 -0.75 4.13 4.33 3g69A1 VAL 126 HB 0.07 -0.00 0.08 -0.04 2.12 2.22 3g69A1 VAL 126 HG13 0.20 0.01 -0.15 -0.04 0.97 0.98 3g69A1 VAL 126 HG23 -0.05 0.04 -0.07 -0.04 0.95 0.83 3g69A1 GLY 127 H 0.10 0.37 0.22 -0.55 8.43 8.58 3g69A1 GLY 127 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 3g69A1 GLY 127 HA3 0.01 0.05 0.54 -0.51 4.01 4.10 3g69A1 THR 128 H -0.07 0.12 0.05 -0.55 8.28 7.84 3g69A1 THR 128 HA -0.12 0.22 0.75 -0.75 4.39 4.48 3g69A1 THR 128 HB -0.29 0.07 0.13 -0.04 4.32 4.18 3g69A1 THR 128 HG23 -0.16 -0.00 -0.29 -0.04 1.22 0.73 3g69A1 SER 129 H -0.06 0.10 -0.13 -0.55 8.46 7.82 3g69A1 SER 129 HA -0.06 0.20 0.59 -0.75 4.49 4.48 3g69A1 SER 129 HB2 -0.03 -0.02 0.15 -0.04 3.95 4.01 3g69A1 SER 129 HB3 -0.04 0.07 0.11 -0.04 3.93 4.04 3g69A1 GLU 130 H -0.03 0.19 0.15 -0.55 8.60 8.36 3g69A1 GLU 130 HA -0.00 0.14 0.39 -0.75 4.29 4.06 3g69A1 GLU 130 HB2 0.02 0.08 0.09 -0.04 2.09 2.25 3g69A1 GLU 130 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 3g69A1 GLU 130 HG2 0.04 0.03 -0.02 -0.04 2.34 2.35 3g69A1 GLU 130 HG3 0.04 -0.02 -0.04 -0.04 2.34 2.28 3g69A1 ASP 131 H -0.04 0.06 -0.14 -0.55 8.40 7.73 3g69A1 ASP 131 HA -0.05 0.09 0.41 -0.75 4.63 4.33 3g69A1 ASP 131 HB2 -0.04 0.01 0.06 -0.04 2.71 2.69 3g69A1 ASP 131 HB3 -0.06 -0.06 -0.01 -0.04 2.70 2.53 3g69A1 ILE 132 H -0.09 0.06 -0.46 -0.55 8.25 7.21 3g69A1 ILE 132 HA -0.30 0.08 0.37 -0.75 4.18 3.58 3g69A1 ILE 132 HB -0.09 0.05 -0.08 -0.04 1.89 1.73 3g69A1 ILE 132 HG12 -0.08 -0.18 -0.09 -0.04 1.49 1.10 3g69A1 ILE 132 HG13 -0.03 0.21 -0.16 -0.04 1.21 1.19 3g69A1 ILE 132 HG23 -0.03 0.05 -0.40 -0.04 0.93 0.51 3g69A1 ILE 132 HD13 -0.22 -0.00 -0.13 -0.04 0.88 0.49 3g69A1 LEU 133 H -0.08 0.47 -0.10 -0.55 8.37 8.11 3g69A1 LEU 133 HA -0.10 0.24 0.37 -0.75 4.35 4.11 3g69A1 LEU 133 HB2 -0.07 0.01 0.02 -0.04 1.64 1.56 3g69A1 LEU 133 HB3 -0.41 -0.11 0.06 -0.04 1.64 1.13 3g69A1 LEU 133 HG -0.18 0.11 -0.13 -0.04 1.64 1.40 3g69A1 LEU 133 HD13 -0.48 -0.02 -0.12 -0.04 0.93 0.27 3g69A1 LEU 133 HD23 -0.22 -0.03 -0.05 -0.04 0.89 0.55 3g69A1 GLN 134 H -0.01 0.41 -0.48 -0.55 8.47 7.85 3g69A1 GLN 134 HA 0.08 0.05 0.70 -0.75 4.36 4.43 3g69A1 GLN 134 HB2 -0.02 0.13 0.06 -0.04 2.15 2.27 3g69A1 GLN 134 HB3 -0.00 -0.07 0.08 -0.04 2.02 1.98 3g69A1 GLN 134 HG2 0.05 0.10 0.02 -0.04 2.40 2.52 3g69A1 GLN 134 HG3 0.00 -0.07 -0.01 -0.04 2.39 2.27 3g69A1 GLN 134 HE21 -0.07 -0.02 -0.01 -0.04 6.97 6.83 3g69A1 GLN 134 HE22 0.08 -0.01 -0.07 -0.04 7.69 7.65 3g69A1 LYS 135 H -0.08 0.61 -0.28 -0.55 8.42 8.12 3g69A1 LYS 135 HA -0.01 0.20 1.13 -0.75 4.32 4.89 3g69A1 LYS 135 HB2 -0.04 -0.08 0.16 -0.04 1.87 1.87 3g69A1 LYS 135 HB3 -0.08 -0.04 -0.09 -0.04 1.79 1.54 3g69A1 LYS 135 HG2 -0.27 0.22 0.12 -0.04 1.46 1.49 3g69A1 LYS 135 HG3 -0.51 0.03 -0.13 -0.04 1.46 0.82 3g69A1 LYS 135 HD2 -0.23 -0.06 -0.02 -0.04 1.69 1.34 3g69A1 LYS 135 HD3 -0.18 -0.04 -0.03 -0.04 1.68 1.39 3g69A1 LYS 135 HE2 -0.52 0.03 -0.14 -0.04 2.99 2.32 3g69A1 LYS 135 HE3 -1.42 -0.01 -0.09 -0.04 2.99 1.43 3g69A1 GLY 136 H -0.01 0.36 0.09 -0.55 8.43 8.32 3g69A1 GLY 136 HA2 0.04 -0.10 0.30 -0.51 4.01 3.74 3g69A1 GLY 136 HA3 0.21 0.19 0.58 -0.51 4.01 4.48 3g69A1 ALA 137 H 0.04 0.68 0.27 -0.55 8.40 8.84 3g69A1 ALA 137 HA -0.18 0.23 0.84 -0.75 4.34 4.47 3g69A1 ALA 137 HB3 -0.10 -0.05 -0.08 -0.04 1.41 1.14 3g69A1 GLY 138 H -0.10 0.63 0.38 -0.55 8.43 8.80 3g69A1 GLY 138 HA2 0.05 0.19 0.97 -0.51 4.01 4.71 3g69A1 GLY 138 HA3 -0.04 0.18 0.30 -0.51 4.01 3.94 3g69A1 LEU 139 H 0.04 0.56 0.35 -0.55 8.37 8.78 3g69A1 LEU 139 HA 0.03 0.16 0.71 -0.75 4.35 4.49 3g69A1 LEU 139 HB2 0.01 0.03 0.08 -0.04 1.64 1.72 3g69A1 LEU 139 HB3 0.09 -0.19 0.20 -0.04 1.64 1.69 3g69A1 LEU 139 HG 0.17 0.15 -0.17 -0.04 1.64 1.75 3g69A1 LEU 139 HD13 0.03 0.04 -0.01 -0.04 0.93 0.95 3g69A1 LEU 139 HD23 -0.19 -0.03 -0.08 -0.04 0.89 0.55 3g69A1 LEU 140 H 0.02 0.78 0.37 -0.55 8.37 9.00 3g69A1 LEU 140 HA -0.05 -0.04 0.26 -0.75 4.35 3.77 3g69A1 LEU 140 HB2 -0.07 0.01 -0.02 -0.04 1.64 1.52 3g69A1 LEU 140 HB3 -0.05 -0.02 0.09 -0.04 1.64 1.62 3g69A1 LEU 140 HG -0.09 0.16 -0.09 -0.04 1.64 1.58 3g69A1 LEU 140 HD13 -0.13 -0.01 0.01 -0.04 0.93 0.76 3g69A1 LEU 140 HD23 -0.16 0.00 -0.11 -0.04 0.89 0.58 3g69A1 GLU 141 H -0.08 0.07 0.18 -0.55 8.60 8.22 3g69A1 GLU 141 HA -0.34 0.01 0.49 -0.75 4.29 3.70 3g69A1 GLY 142 H -0.38 0.11 0.15 -0.55 8.43 7.77 3g69A1 GLY 142 HA2 -0.07 -0.01 0.31 -0.51 4.01 3.73 3g69A1 GLY 142 HA3 -0.07 0.12 0.49 -0.51 4.01 4.04 3g69A1 ALA 143 H -0.00 0.30 -0.42 -0.55 8.40 7.73 3g69A1 ALA 143 HA 0.06 0.25 1.02 -0.75 4.34 4.91 3g69A1 ALA 143 HB3 0.03 0.06 0.12 -0.04 1.41 1.57 3g69A1 SER 144 H 0.12 0.34 0.11 -0.55 8.46 8.49 3g69A1 SER 144 HA 0.24 0.04 0.44 -0.75 4.49 4.46 3g69A1 SER 144 HB2 0.11 -0.10 -0.34 -0.04 3.95 3.58 3g69A1 SER 144 HB3 0.10 0.11 0.03 -0.04 3.93 4.13 3g69A1 LEU 145 H 0.20 0.10 0.14 -0.55 8.37 8.27 3g69A1 LEU 145 HA -0.09 0.13 0.58 -0.75 4.35 4.22 3g69A1 LEU 145 HB2 -0.08 0.01 0.05 -0.04 1.64 1.57 3g69A1 LEU 145 HB3 -0.21 0.03 -0.03 -0.04 1.64 1.39 3g69A1 LEU 145 HG -0.18 0.04 0.09 -0.04 1.64 1.54 3g69A1 LEU 145 HD13 -0.37 0.02 0.09 -0.04 0.93 0.62 3g69A1 LEU 145 HD23 -0.70 -0.01 0.03 -0.04 0.89 0.16 3g69A1 PRO 146 HA 0.04 0.09 0.31 -0.51 4.44 4.37 3g69A1 PRO 146 HB2 0.07 0.03 0.08 -0.04 2.28 2.43 3g69A1 PRO 146 HB3 0.03 0.01 -0.02 -0.04 2.02 2.01 3g69A1 PRO 146 HG2 -0.01 0.08 -0.07 -0.04 2.03 1.99 3g69A1 PRO 146 HG3 -0.01 0.03 -0.07 -0.04 2.03 1.94 3g69A1 PRO 146 HD2 -0.13 0.05 0.07 -0.04 3.68 3.63 3g69A1 PRO 146 HD3 -0.05 0.15 0.12 -0.04 3.65 3.83 3g69A1 VAL 147 H -0.08 0.60 -0.22 -0.55 8.24 7.98 3g69A1 VAL 147 HA -0.16 0.16 0.70 -0.75 4.13 4.08 3g69A1 VAL 147 HB -1.30 -0.02 0.04 -0.04 2.12 0.80 3g69A1 VAL 147 HG13 -1.02 -0.03 -0.20 -0.04 0.97 -0.32 3g69A1 VAL 147 HG23 -0.31 0.02 -0.31 -0.04 0.95 0.31 3g69A1 GLY 148 H 0.06 0.04 0.00 -0.55 8.43 7.99 3g69A1 GLY 148 HA2 0.16 0.04 0.21 -0.51 4.01 3.91 3g69A1 GLY 148 HA3 0.16 0.01 0.25 -0.51 4.01 3.92 3g69A1 GLY 149 H 0.05 0.05 0.08 -0.55 8.43 8.06 3g69A1 GLY 149 HA2 0.02 -0.04 0.37 -0.51 4.01 3.84 3g69A1 GLY 149 HA3 0.01 0.30 0.85 -0.51 4.01 4.66 3g69A1 GLU 150 H -0.03 0.08 0.09 -0.55 8.60 8.19 3g69A1 GLU 150 HA -0.08 0.12 0.26 -0.75 4.29 3.83 3g69A1 GLU 150 HB2 -0.05 -0.05 0.14 -0.04 2.09 2.09 3g69A1 GLU 150 HB3 -0.10 0.01 -0.05 -0.04 1.99 1.80 3g69A1 GLU 150 HG2 -0.13 0.08 0.13 -0.04 2.34 2.39 3g69A1 GLU 150 HG3 -0.08 -0.00 0.08 -0.04 2.34 2.30 3g69A1 ASN 151 H -0.12 0.14 -0.17 -0.55 8.53 7.84 3g69A1 ASN 151 HA -0.05 0.00 0.29 -0.75 4.76 4.24 3g69A1 ASN 151 HB2 -0.23 0.00 -0.15 -0.04 2.88 2.46 3g69A1 ASN 151 HB3 -0.05 0.23 0.17 -0.04 2.79 3.11 3g69A1 ASN 151 HD21 0.17 -0.02 -0.01 -0.04 7.03 7.14 3g69A1 ASN 151 HD22 0.07 0.09 0.04 -0.04 7.74 7.89 3g69A1 THR 152 H -0.02 0.42 0.07 -0.55 8.28 8.20 3g69A1 THR 152 HA 0.07 0.22 0.84 -0.75 4.39 4.77 3g69A1 THR 152 HB 0.07 -0.12 -0.05 -0.04 4.32 4.18 3g69A1 THR 152 HG23 0.02 0.12 -0.35 -0.04 1.22 0.96 3g69A1 HIS 153 H 0.16 0.17 0.00 -0.55 8.41 8.21 3g69A1 HIS 153 HA 0.12 0.24 0.57 -0.75 4.63 4.80 3g69A1 HIS 153 HB2 0.15 -0.04 -0.27 -0.04 3.26 3.07 3g69A1 HIS 153 HB3 0.08 0.02 0.00 -0.04 3.20 3.26 3g69A1 HIS 153 HD2 0.04 0.27 -0.30 -0.04 6.97 6.94 3g69A1 HIS 153 HE1 -0.18 0.21 -0.04 -0.04 7.75 7.70 3g69A1 THR 154 H 0.14 0.37 0.13 -0.55 8.28 8.36 3g69A1 THR 154 HA 0.10 0.21 0.68 -0.75 4.39 4.63 3g69A1 THR 154 HB 0.06 -0.01 -0.19 -0.04 4.32 4.14 3g69A1 THR 154 HG23 -0.02 -0.00 -0.11 -0.04 1.22 1.05 3g69A1 VAL 155 H 0.05 0.27 0.14 -0.55 8.24 8.15 3g69A1 VAL 155 HA 0.03 0.22 0.96 -0.75 4.13 4.58 3g69A1 VAL 155 HB -0.04 -0.08 0.10 -0.04 2.12 2.06 3g69A1 VAL 155 HG13 -0.09 0.00 -0.19 -0.04 0.97 0.65 3g69A1 VAL 155 HG23 -0.16 0.03 -0.28 -0.04 0.95 0.51 3g69A1 ILE 156 H 0.04 0.69 0.30 -0.55 8.25 8.74 3g69A1 ILE 156 HA 0.03 0.18 0.75 -0.75 4.18 4.40 3g69A1 ILE 156 HB 0.13 -0.02 0.12 -0.04 1.89 2.08 3g69A1 ILE 156 HG12 0.06 0.01 -0.20 -0.04 1.49 1.33 3g69A1 ILE 156 HG13 0.09 -0.01 -0.16 -0.04 1.21 1.09 3g69A1 ILE 156 HG23 0.10 -0.01 -0.24 -0.04 0.93 0.74 3g69A1 ILE 156 HD13 0.04 0.01 -0.33 -0.04 0.88 0.57 3g69A1 THR 157 H -0.04 0.77 0.37 -0.55 8.28 8.83 3g69A1 THR 157 HA 0.10 0.30 0.94 -0.75 4.39 4.98 3g69A1 THR 157 HB -0.18 -0.02 0.11 -0.04 4.32 4.19 3g69A1 THR 157 HG23 -0.28 -0.00 -0.14 -0.04 1.22 0.76 3g69A1 ALA 158 H -0.00 0.60 0.38 -0.55 8.40 8.83 3g69A1 ALA 158 HA -0.25 0.17 0.61 -0.75 4.34 4.10 3g69A1 ALA 158 HB3 -1.05 -0.01 -0.04 -0.04 1.41 0.27 3g69A1 HIS 159 H -0.06 0.26 0.15 -0.55 8.41 8.21 3g69A1 HIS 159 HA 0.15 0.02 0.52 -0.75 4.63 4.57 3g69A1 HIS 159 HB2 0.04 0.02 0.02 -0.04 3.26 3.30 3g69A1 HIS 159 HB3 0.05 0.16 -0.16 -0.04 3.20 3.21 3g69A1 HIS 159 HD2 0.03 0.26 -0.09 -0.04 6.97 7.12 3g69A1 HIS 159 HE1 0.22 0.03 -0.03 -0.04 7.75 7.93 3g69A1 ARG 160 H 0.12 0.12 0.19 -0.55 8.46 8.34 3g69A1 ARG 160 HA 0.18 0.07 0.28 -0.75 4.34 4.12 3g69A1 ARG 160 HB2 0.05 -0.06 0.23 -0.04 1.90 2.08 3g69A1 ARG 160 HB3 0.07 -0.04 0.24 -0.04 1.80 2.03 3g69A1 ARG 160 HG2 0.20 -0.14 0.11 -0.04 1.67 1.81 3g69A1 ARG 160 HG3 0.34 0.01 0.18 -0.04 1.67 2.16 3g69A1 ARG 160 HD2 0.14 0.11 -0.06 -0.04 3.22 3.37 3g69A1 ARG 160 HD3 0.09 0.17 0.11 -0.04 3.22 3.55 3g69A1 GLY 161 H 0.15 0.39 -0.37 -0.55 8.43 8.05 3g69A1 GLY 161 HA2 0.11 0.18 0.44 -0.51 4.01 4.23 3g69A1 GLY 161 HA3 0.18 0.09 0.74 -0.51 4.01 4.52 3g69A1 LEU 162 H 0.06 0.75 0.26 -0.55 8.37 8.90 3g69A1 LEU 162 HA -0.03 0.19 0.49 -0.75 4.35 4.25 3g69A1 LEU 162 HB2 0.03 -0.03 0.13 -0.04 1.64 1.73 3g69A1 LEU 162 HB3 -0.01 -0.02 0.18 -0.04 1.64 1.75 3g69A1 LEU 162 HG 0.05 -0.09 -0.27 -0.04 1.64 1.29 3g69A1 LEU 162 HD13 0.09 0.03 0.04 -0.04 0.93 1.05 3g69A1 LEU 162 HD23 -0.23 0.03 0.09 -0.04 0.89 0.74 3g69A1 PRO 163 HA 0.01 0.09 0.39 -0.51 4.44 4.42 3g69A1 PRO 163 HB2 -0.00 -0.00 0.06 -0.04 2.28 2.29 3g69A1 PRO 163 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 3g69A1 PRO 163 HG2 -0.02 0.04 0.08 -0.04 2.03 2.09 3g69A1 PRO 163 HG3 -0.03 0.06 0.07 -0.04 2.03 2.09 3g69A1 PRO 163 HD2 -0.02 0.09 0.20 -0.04 3.68 3.91 3g69A1 PRO 163 HD3 -0.04 0.16 0.17 -0.04 3.65 3.89 3g69A1 THR 164 H 0.01 0.08 -0.21 -0.55 8.28 7.61 3g69A1 THR 164 HA 0.02 0.35 1.13 -0.75 4.39 5.13 3g69A1 THR 164 HB 0.01 -0.00 0.21 -0.04 4.32 4.49 3g69A1 THR 164 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 3g69A1 ALA 165 H 0.03 0.29 -0.26 -0.55 8.40 7.92 3g69A1 ALA 165 HA 0.03 0.11 0.62 -0.75 4.34 4.35 3g69A1 ALA 165 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 3g69A1 GLU 166 H 0.04 0.21 0.09 -0.55 8.60 8.40 3g69A1 GLU 166 HA 0.07 0.12 0.61 -0.75 4.29 4.34 3g69A1 GLU 166 HB2 0.05 0.05 0.08 -0.04 2.09 2.24 3g69A1 GLU 166 HB3 0.06 -0.05 -0.04 -0.04 1.99 1.92 3g69A1 GLU 166 HG2 0.04 0.02 0.01 -0.04 2.34 2.38 3g69A1 GLU 166 HG3 0.03 0.03 0.05 -0.04 2.34 2.41 3g69A1 LEU 167 H 0.07 0.06 -0.14 -0.55 8.37 7.82 3g69A1 LEU 167 HA 0.08 0.04 0.25 -0.75 4.35 3.96 3g69A1 LEU 167 HB2 0.07 0.06 -0.14 -0.04 1.64 1.60 3g69A1 LEU 167 HB3 -0.07 0.01 0.11 -0.04 1.64 1.65 3g69A1 LEU 167 HG 0.04 -0.14 -0.21 -0.04 1.64 1.29 3g69A1 LEU 167 HD13 0.07 0.02 -0.12 -0.04 0.93 0.85 3g69A1 LEU 167 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.75 3g69A1 PHE 168 H 0.15 0.48 0.21 -0.55 8.34 8.62 3g69A1 PHE 168 HA 0.01 0.11 0.49 -0.75 4.62 4.48 3g69A1 PHE 168 HB2 0.06 0.20 -0.15 -0.04 3.15 3.22 3g69A1 PHE 168 HB3 0.02 -0.08 0.05 -0.04 3.06 3.01 3g69A1 PHE 168 HD2 0.02 0.06 -0.41 -0.04 7.28 6.91 3g69A1 PHE 168 HE2 -0.02 0.05 -0.10 -0.04 7.38 7.27 3g69A1 PHE 168 HZ -0.05 -0.01 -0.18 -0.04 7.32 7.04 3g69A1 SER 169 H 0.15 0.72 -0.15 -0.55 8.46 8.64 3g69A1 SER 169 HA 0.15 0.00 0.18 -0.75 4.49 4.07 3g69A1 SER 169 HB2 0.13 0.08 0.10 -0.04 3.95 4.21 3g69A1 SER 169 HB3 0.04 -0.06 0.02 -0.04 3.93 3.88 3g69A1 GLN 170 H 0.03 0.18 -0.39 -0.55 8.47 7.75 3g69A1 GLN 170 HA -0.09 0.13 0.51 -0.75 4.36 4.15 3g69A1 GLN 170 HB2 -0.01 0.07 -0.00 -0.04 2.15 2.17 3g69A1 GLN 170 HB3 -0.04 -0.00 0.11 -0.04 2.02 2.05 3g69A1 GLN 170 HG2 -0.03 -0.05 -0.09 -0.04 2.40 2.18 3g69A1 GLN 170 HG3 -0.03 0.07 -0.02 -0.04 2.39 2.37 3g69A1 GLN 170 HE21 -0.25 0.01 -0.09 -0.04 6.97 6.60 3g69A1 GLN 170 HE22 -0.16 -0.02 -0.15 -0.04 7.69 7.32 3g69A1 LEU 171 H 0.00 0.62 -0.47 -0.55 8.37 7.98 3g69A1 LEU 171 HA -0.12 0.03 0.16 -0.75 4.35 3.66 3g69A1 LEU 171 HB2 -0.07 0.15 0.07 -0.04 1.64 1.74 3g69A1 LEU 171 HB3 -0.05 0.01 -0.05 -0.04 1.64 1.51 3g69A1 LEU 171 HG -0.21 -0.03 0.03 -0.04 1.64 1.39 3g69A1 LEU 171 HD13 -0.72 -0.01 -0.10 -0.04 0.93 0.06 3g69A1 LEU 171 HD23 -0.22 -0.00 -0.18 -0.04 0.89 0.45 3g69A1 ASP 172 H -0.04 0.15 -0.35 -0.55 8.40 7.60 3g69A1 ASP 172 HA -0.03 0.07 0.29 -0.75 4.63 4.20 3g69A1 ASP 172 HB2 -0.02 0.02 0.05 -0.04 2.71 2.71 3g69A1 ASP 172 HB3 -0.02 -0.05 0.06 -0.04 2.70 2.65 3g69A1 LYS 173 H -0.05 0.44 -0.49 -0.55 8.42 7.77 3g69A1 LYS 173 HA -0.03 0.07 0.41 -0.75 4.32 4.01 3g69A1 LYS 173 HB2 -0.03 0.09 -0.03 -0.04 1.87 1.86 3g69A1 LYS 173 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.73 3g69A1 LYS 173 HG2 -0.04 -0.04 -0.08 -0.04 1.46 1.26 3g69A1 LYS 173 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.37 3g69A1 LYS 173 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.62 3g69A1 LYS 173 HD3 -0.02 0.02 0.00 -0.04 1.68 1.64 3g69A1 LYS 173 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3g69A1 LYS 173 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.83 3g69A1 MET 174 H -0.05 0.32 -0.26 -0.55 8.47 7.93 3g69A1 MET 174 HA -0.02 -0.01 0.52 -0.75 4.52 4.25 3g69A1 MET 174 HB2 -0.07 0.10 0.02 -0.04 2.15 2.16 3g69A1 MET 174 HB3 -0.03 -0.04 -0.03 -0.04 2.03 1.89 3g69A1 MET 174 HG2 -0.05 -0.08 -0.08 -0.04 2.63 2.38 3g69A1 MET 174 HG3 -0.10 0.04 -0.04 -0.04 2.56 2.42 3g69A1 MET 174 HE3 -0.03 -0.01 -0.15 -0.04 2.10 1.87 3g69A1 LYS 175 H 0.01 0.13 0.18 -0.55 8.42 8.18 3g69A1 LYS 175 HA 0.00 0.19 0.86 -0.75 4.32 4.62 3g69A1 LYS 175 HB2 0.01 -0.05 0.03 -0.04 1.87 1.81 3g69A1 LYS 175 HB3 0.01 0.06 0.01 -0.04 1.79 1.82 3g69A1 LYS 175 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.39 3g69A1 LYS 175 HG3 -0.00 0.17 -0.28 -0.04 1.46 1.30 3g69A1 LYS 175 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 3g69A1 LYS 175 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 3g69A1 LYS 175 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 3g69A1 LYS 175 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 3g69A1 LYS 176 H 0.01 0.12 0.06 -0.55 8.42 8.06 3g69A1 LYS 176 HA 0.03 0.06 0.36 -0.75 4.32 4.01 3g69A1 LYS 176 HB2 0.01 -0.03 0.07 -0.04 1.87 1.88 3g69A1 LYS 176 HB3 0.02 0.10 0.03 -0.04 1.79 1.90 3g69A1 LYS 176 HG2 0.02 -0.06 -0.23 -0.04 1.46 1.15 3g69A1 LYS 176 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 3g69A1 LYS 176 HD2 0.02 0.19 -0.04 -0.04 1.69 1.81 3g69A1 LYS 176 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 3g69A1 LYS 176 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 3g69A1 LYS 176 HE3 0.01 0.02 0.01 -0.04 2.99 3.00 3g69A1 GLY 177 H 0.02 0.65 0.31 -0.55 8.43 8.87 3g69A1 GLY 177 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 3g69A1 GLY 177 HA3 0.01 0.13 0.75 -0.51 4.01 4.39 3g69A1 ASP 178 H 0.03 0.46 -0.19 -0.55 8.40 8.15 3g69A1 ASP 178 HA 0.03 0.03 0.53 -0.75 4.63 4.47 3g69A1 ASP 178 HB2 0.05 0.10 0.15 -0.04 2.71 2.97 3g69A1 ASP 178 HB3 0.06 -0.04 -0.00 -0.04 2.70 2.67 3g69A1 ILE 179 H 0.03 0.13 0.22 -0.55 8.25 8.08 3g69A1 ILE 179 HA -0.15 0.31 1.07 -0.75 4.18 4.66 3g69A1 ILE 179 HB -0.05 -0.07 0.14 -0.04 1.89 1.87 3g69A1 ILE 179 HG12 -0.11 0.02 -0.12 -0.04 1.49 1.23 3g69A1 ILE 179 HG13 -0.03 0.07 -0.16 -0.04 1.21 1.05 3g69A1 ILE 179 HG23 -0.61 0.01 -0.13 -0.04 0.93 0.16 3g69A1 ILE 179 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.78 3g69A1 PHE 180 H -0.41 0.55 0.34 -0.55 8.34 8.27 3g69A1 PHE 180 HA -0.04 0.21 0.86 -0.75 4.62 4.89 3g69A1 PHE 180 HB2 0.03 0.07 0.08 -0.04 3.15 3.29 3g69A1 PHE 180 HB3 -0.03 -0.08 0.03 -0.04 3.06 2.95 3g69A1 PHE 180 HD2 -0.00 -0.01 -0.27 -0.04 7.28 6.96 3g69A1 PHE 180 HE2 -0.07 -0.02 -0.28 -0.04 7.38 6.96 3g69A1 PHE 180 HZ -0.10 0.18 -0.17 -0.04 7.32 7.19 3g69A1 TYR 181 H 0.38 0.60 0.36 -0.55 8.29 9.07 3g69A1 TYR 181 HA 0.00 0.36 1.00 -0.75 4.56 5.17 3g69A1 TYR 181 HB2 0.16 -0.07 0.08 -0.04 3.06 3.19 3g69A1 TYR 181 HB3 -0.16 0.03 -0.12 -0.04 2.98 2.68 3g69A1 TYR 181 HD2 -0.23 0.04 -0.19 -0.04 7.15 6.72 3g69A1 TYR 181 HE2 -0.51 0.02 -0.13 -0.04 6.85 6.19 3g69A1 LEU 182 H 0.20 0.63 0.31 -0.55 8.37 8.96 3g69A1 LEU 182 HA 0.20 0.18 1.06 -0.75 4.35 5.04 3g69A1 LEU 182 HB2 0.24 -0.03 0.14 -0.04 1.64 1.95 3g69A1 LEU 182 HB3 0.16 0.07 -0.02 -0.04 1.64 1.81 3g69A1 LEU 182 HG 0.30 0.01 -0.11 -0.04 1.64 1.80 3g69A1 LEU 182 HD13 0.08 -0.00 -0.12 -0.04 0.93 0.84 3g69A1 LEU 182 HD23 0.27 -0.00 -0.21 -0.04 0.89 0.91 3g69A1 HIS 183 H 0.06 0.84 0.36 -0.55 8.41 9.12 3g69A1 HIS 183 HA -0.04 0.26 0.94 -0.75 4.63 5.04 3g69A1 HIS 183 HB2 -1.20 -0.12 0.21 -0.04 3.26 2.11 3g69A1 HIS 183 HB3 -0.37 0.07 -0.05 -0.04 3.20 2.81 3g69A1 HIS 183 HD2 -0.19 0.10 -0.23 -0.04 6.97 6.60 3g69A1 HIS 183 HE1 0.02 -0.00 -0.10 -0.04 7.75 7.62 3g69A1 VAL 184 H 0.17 0.74 0.21 -0.55 8.24 8.81 3g69A1 VAL 184 HA 0.22 0.25 0.90 -0.75 4.13 4.74 3g69A1 VAL 184 HB 0.48 -0.03 0.01 -0.04 2.12 2.53 3g69A1 VAL 184 HG13 0.22 0.03 -0.12 -0.04 0.97 1.06 3g69A1 VAL 184 HG23 0.12 0.03 -0.34 -0.04 0.95 0.72 3g69A1 LEU 185 H 0.48 0.25 0.13 -0.55 8.37 8.68 3g69A1 LEU 185 HA 0.19 0.06 0.30 -0.75 4.35 4.14 3g69A1 LEU 185 HB2 0.41 0.06 0.01 -0.04 1.64 2.08 3g69A1 LEU 185 HB3 0.15 -0.11 0.25 -0.04 1.64 1.88 3g69A1 LEU 185 HG 0.25 0.04 0.04 -0.04 1.64 1.93 3g69A1 LEU 185 HD13 0.29 0.02 -0.01 -0.04 0.93 1.19 3g69A1 LEU 185 HD23 0.10 0.02 0.01 -0.04 0.89 0.99 3g69A1 ASP 186 H -0.02 0.09 0.19 -0.55 8.40 8.11 3g69A1 ASP 186 HA -0.01 0.21 0.73 -0.75 4.63 4.81 3g69A1 ASP 186 HB2 -0.07 0.03 0.14 -0.04 2.71 2.76 3g69A1 ASP 186 HB3 -0.05 0.01 0.00 -0.04 2.70 2.62 3g69A1 GLN 187 H -0.07 0.57 -0.15 -0.55 8.47 8.27 3g69A1 GLN 187 HA -0.22 0.12 0.84 -0.75 4.36 4.35 3g69A1 GLN 187 HB2 -0.47 0.10 0.08 -0.04 2.15 1.81 3g69A1 GLN 187 HB3 -0.47 -0.01 0.06 -0.04 2.02 1.56 3g69A1 GLN 187 HG2 -0.67 -0.20 -0.12 -0.04 2.40 1.37 3g69A1 GLN 187 HG3 -2.53 0.00 0.00 -0.04 2.39 -0.18 3g69A1 GLN 187 HE21 -0.44 -0.01 0.01 -0.04 6.97 6.48 3g69A1 GLN 187 HE22 -0.72 0.04 0.01 -0.04 7.69 6.98 3g69A1 VAL 188 H -0.08 0.15 0.17 -0.55 8.24 7.94 3g69A1 VAL 188 HA -0.09 0.38 0.86 -0.75 4.13 4.52 3g69A1 VAL 188 HB 0.14 -0.10 0.03 -0.04 2.12 2.15 3g69A1 VAL 188 HG13 -0.31 -0.00 -0.27 -0.04 0.97 0.34 3g69A1 VAL 188 HG23 -0.29 0.01 -0.22 -0.04 0.95 0.40 3g69A1 LEU 189 H 0.10 0.56 0.26 -0.55 8.37 8.74 3g69A1 LEU 189 HA 0.06 0.17 0.73 -0.75 4.35 4.56 3g69A1 LEU 189 HB2 0.25 -0.03 0.10 -0.04 1.64 1.92 3g69A1 LEU 189 HB3 0.01 0.02 -0.07 -0.04 1.64 1.56 3g69A1 LEU 189 HG 0.16 0.04 -0.11 -0.04 1.64 1.69 3g69A1 LEU 189 HD13 0.32 -0.04 -0.26 -0.04 0.93 0.92 3g69A1 LEU 189 HD23 0.32 0.03 -0.34 -0.04 0.89 0.86 3g69A1 ALA 190 H -0.11 0.28 0.19 -0.55 8.40 8.22 3g69A1 ALA 190 HA -0.51 0.23 0.95 -0.75 4.34 4.25 3g69A1 ALA 190 HB3 -0.28 0.04 -0.05 -0.04 1.41 1.07 3g69A1 TYR 191 H -0.60 0.71 0.30 -0.55 8.29 8.15 3g69A1 TYR 191 HA -0.32 0.22 0.55 -0.75 4.56 4.26 3g69A1 TYR 191 HB2 -1.64 0.01 -0.03 -0.04 3.06 1.36 3g69A1 TYR 191 HB3 -0.70 -0.08 -0.23 -0.04 2.98 1.93 3g69A1 TYR 191 HD2 -0.20 0.01 -0.46 -0.04 7.15 6.46 3g69A1 TYR 191 HE2 -0.02 0.02 -0.35 -0.04 6.85 6.46 3g69A1 GLN 192 H -0.12 0.80 0.20 -0.55 8.47 8.81 3g69A1 GLN 192 HA -0.11 0.31 1.16 -0.75 4.36 4.96 3g69A1 GLN 192 HB2 -0.11 -0.02 -0.02 -0.04 2.15 1.96 3g69A1 GLN 192 HB3 -0.05 0.01 0.11 -0.04 2.02 2.05 3g69A1 GLN 192 HG2 -0.01 -0.01 -0.19 -0.04 2.40 2.15 3g69A1 GLN 192 HG3 -0.03 0.16 -0.18 -0.04 2.39 2.30 3g69A1 GLN 192 HE21 -0.01 -0.08 0.03 -0.04 6.97 6.86 3g69A1 GLN 192 HE22 -0.01 0.47 0.10 -0.04 7.69 8.21 3g69A1 VAL 193 H 0.05 0.71 0.22 -0.55 8.24 8.66 3g69A1 VAL 193 HA 0.14 0.13 0.23 -0.75 4.13 3.88 3g69A1 VAL 193 HB 0.06 -0.09 0.19 -0.04 2.12 2.24 3g69A1 VAL 193 HG13 0.05 0.01 -0.34 -0.04 0.97 0.65 3g69A1 VAL 193 HG23 0.18 0.02 -0.17 -0.04 0.95 0.95 3g69A1 ASP 194 H 0.07 0.52 0.41 -0.55 8.40 8.85 3g69A1 ASP 194 HA 0.03 0.17 1.14 -0.75 4.63 5.23 3g69A1 ASP 194 HB2 0.05 -0.03 0.17 -0.04 2.71 2.86 3g69A1 ASP 194 HB3 0.06 0.05 0.01 -0.04 2.70 2.78 3g69A1 GLN 195 H 0.02 0.35 0.24 -0.55 8.47 8.54 3g69A1 GLN 195 HA 0.01 0.10 0.61 -0.75 4.36 4.33 3g69A1 GLN 195 HB2 -0.02 0.11 -0.07 -0.04 2.15 2.13 3g69A1 GLN 195 HB3 -0.04 -0.05 0.01 -0.04 2.02 1.90 3g69A1 GLN 195 HG2 -0.01 -0.02 -0.37 -0.04 2.40 1.97 3g69A1 GLN 195 HG3 -0.00 0.02 -0.02 -0.04 2.39 2.34 3g69A1 GLN 195 HE21 -0.03 0.00 -0.04 -0.04 6.97 6.87 3g69A1 GLN 195 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.63 3g69A1 ILE 196 H 0.00 0.25 0.13 -0.55 8.25 8.09 3g69A1 ILE 196 HA -0.00 0.37 0.96 -0.75 4.18 4.75 3g69A1 ILE 196 HB -0.00 -0.04 0.12 -0.04 1.89 1.93 3g69A1 ILE 196 HG12 -0.01 0.03 -0.13 -0.04 1.49 1.34 3g69A1 ILE 196 HG13 0.01 -0.17 -0.52 -0.04 1.21 0.48 3g69A1 ILE 196 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.75 3g69A1 ILE 196 HD13 -0.00 -0.00 -0.24 -0.04 0.88 0.59 3g69A1 VAL 197 H 0.01 0.58 0.30 -0.55 8.24 8.58 3g69A1 VAL 197 HA 0.01 0.17 0.91 -0.75 4.13 4.46 3g69A1 VAL 197 HB 0.03 0.05 0.01 -0.04 2.12 2.17 3g69A1 VAL 197 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 3g69A1 VAL 197 HG23 0.04 -0.00 -0.13 -0.04 0.95 0.81 3g69A1 THR 198 H 0.02 0.21 0.19 -0.55 8.28 8.14 3g69A1 THR 198 HA 0.06 0.34 1.04 -0.75 4.39 5.08 3g69A1 THR 198 HB -0.01 -0.02 0.09 -0.04 4.32 4.34 3g69A1 THR 198 HG23 0.01 -0.00 -0.23 -0.04 1.22 0.96 3g69A1 VAL 199 H 0.13 0.68 0.32 -0.55 8.24 8.83 3g69A1 VAL 199 HA 0.07 0.15 0.90 -0.75 4.13 4.50 3g69A1 VAL 199 HB 0.04 -0.04 0.11 -0.04 2.12 2.19 3g69A1 VAL 199 HG13 0.08 0.00 -0.25 -0.04 0.97 0.77 3g69A1 VAL 199 HG23 0.29 0.03 -0.19 -0.04 0.95 1.03 3g69A1 GLU 200 H 0.03 0.12 0.19 -0.55 8.60 8.40 3g69A1 GLU 200 HA -0.03 0.22 0.66 -0.75 4.29 4.39 3g69A1 GLU 200 HB2 -0.11 -0.12 0.04 -0.04 2.09 1.86 3g69A1 GLU 200 HB3 -0.10 0.08 0.14 -0.04 1.99 2.07 3g69A1 GLU 200 HG2 0.07 -0.04 0.13 -0.04 2.34 2.45 3g69A1 GLU 200 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 3g69A1 PRO 201 HA -0.32 0.08 0.38 -0.51 4.44 4.07 3g69A1 PRO 201 HB2 -0.09 0.01 -0.00 -0.04 2.28 2.16 3g69A1 PRO 201 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 3g69A1 PRO 201 HG2 -0.12 -0.01 0.10 -0.04 2.03 1.96 3g69A1 PRO 201 HG3 -0.10 0.18 0.10 -0.04 2.03 2.17 3g69A1 PRO 201 HD2 -0.22 0.04 0.33 -0.04 3.68 3.79 3g69A1 PRO 201 HD3 -0.20 0.31 0.37 -0.04 3.65 4.09 3g69A1 ASN 202 H -0.26 0.01 -0.57 -0.55 8.53 7.17 3g69A1 ASN 202 HA -0.29 0.20 0.79 -0.75 4.76 4.71 3g69A1 ASP 203 H -0.59 0.58 -0.18 -0.55 8.40 7.66 3g69A1 ASP 203 HA -0.09 0.17 0.43 -0.75 4.63 4.40 3g69A1 ASP 203 HB2 -0.12 0.23 0.17 -0.04 2.71 2.95 3g69A1 ASP 203 HB3 0.00 0.00 0.22 -0.04 2.70 2.89 3g69A1 PHE 204 H -0.04 0.23 -0.38 -0.55 8.34 7.59 3g69A1 PHE 204 HA 0.00 0.09 -0.19 -0.75 4.62 3.77 3g69A1 PHE 204 HB2 -0.00 0.08 0.03 -0.04 3.15 3.22 3g69A1 PHE 204 HB3 -0.01 0.00 0.14 -0.04 3.06 3.15 3g69A1 PHE 204 HD2 0.01 0.05 -0.20 -0.04 7.28 7.11 3g69A1 PHE 204 HE2 0.04 -0.07 -0.10 -0.04 7.38 7.21 3g69A1 PHE 204 HZ 0.08 -0.04 -0.09 -0.04 7.32 7.22 3g69A1 GLU 205 H 0.10 0.33 0.21 -0.55 8.60 8.69 3g69A1 GLU 205 HA 0.05 0.27 1.13 -0.75 4.29 4.99 3g69A1 GLU 205 HB2 0.04 -0.00 0.09 -0.04 2.09 2.18 3g69A1 GLU 205 HB3 0.04 0.03 0.04 -0.04 1.99 2.06 3g69A1 GLU 205 HG2 0.04 0.05 -0.01 -0.04 2.34 2.38 3g69A1 GLU 205 HG3 0.03 -0.00 -0.02 -0.04 2.34 2.31 3g69A1 PRO 206 HA 0.02 0.17 0.63 -0.51 4.44 4.74 3g69A1 PRO 206 HB2 0.02 0.03 -0.12 -0.04 2.28 2.17 3g69A1 PRO 206 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 3g69A1 PRO 206 HG2 0.08 0.04 -0.06 -0.04 2.03 2.04 3g69A1 PRO 206 HG3 0.05 0.04 0.00 -0.04 2.03 2.08 3g69A1 PRO 206 HD2 0.13 0.08 -0.12 -0.04 3.68 3.73 3g69A1 PRO 206 HD3 0.10 0.08 0.23 -0.04 3.65 4.03 3g69A1 VAL 207 H -0.05 0.10 -0.70 -0.55 8.24 7.04 3g69A1 VAL 207 HA -0.55 0.21 0.63 -0.75 4.13 3.67 3g69A1 VAL 207 HB -0.40 0.01 -0.03 -0.04 2.12 1.66 3g69A1 VAL 207 HG13 -0.22 -0.02 -0.25 -0.04 0.97 0.44 3g69A1 VAL 207 HG23 -0.18 -0.00 -0.16 -0.04 0.95 0.56 3g69A1 LEU 208 H -0.01 0.44 -0.29 -0.55 8.37 7.97 3g69A1 LEU 208 HA 0.02 0.00 0.53 -0.75 4.35 4.15 3g69A1 LEU 208 HB2 0.05 0.32 0.17 -0.04 1.64 2.14 3g69A1 LEU 208 HB3 0.08 -0.03 -0.21 -0.04 1.64 1.45 3g69A1 LEU 208 HG 0.04 -0.05 0.00 -0.04 1.64 1.60 3g69A1 LEU 208 HD13 0.05 0.00 0.02 -0.04 0.93 0.95 3g69A1 LEU 208 HD23 0.03 -0.03 0.04 -0.04 0.89 0.89 3g69A1 ILE 209 H 0.08 0.13 0.11 -0.55 8.25 8.02 3g69A1 ILE 209 HA 0.26 0.06 0.45 -0.75 4.18 4.19 3g69A1 ILE 209 HB 0.09 -0.03 0.10 -0.04 1.89 2.00 3g69A1 ILE 209 HG12 0.16 -0.10 -0.30 -0.04 1.49 1.21 3g69A1 ILE 209 HG13 0.14 0.07 0.01 -0.04 1.21 1.39 3g69A1 ILE 209 HG23 0.09 0.01 -0.35 -0.04 0.93 0.64 3g69A1 ILE 209 HD13 0.07 0.03 0.02 -0.04 0.88 0.96 3g69A1 GLN 210 H 0.27 0.23 0.05 -0.55 8.47 8.46 3g69A1 GLN 210 HA 0.14 0.06 0.63 -0.75 4.36 4.43 3g69A1 GLN 210 HB2 0.27 0.12 -0.01 -0.04 2.15 2.49 3g69A1 GLN 210 HB3 0.31 -0.06 0.08 -0.04 2.02 2.31 3g69A1 GLN 210 HG2 0.14 0.05 -0.10 -0.04 2.40 2.45 3g69A1 GLN 210 HG3 0.14 -0.02 0.01 -0.04 2.39 2.47 3g69A1 GLN 210 HE21 0.12 -0.02 -0.04 -0.04 6.97 6.99 3g69A1 GLN 210 HE22 0.16 0.05 -0.05 -0.04 7.69 7.80 3g69A1 HIS 211 H 0.18 0.13 0.12 -0.55 8.41 8.30 3g69A1 HIS 211 HA 0.02 0.05 0.36 -0.75 4.63 4.30 3g69A1 HIS 211 HB2 0.02 0.04 0.14 -0.04 3.26 3.42 3g69A1 HIS 211 HB3 0.02 -0.01 0.05 -0.04 3.20 3.22 3g69A1 HIS 211 HD2 0.01 0.08 0.02 -0.04 6.97 7.03 3g69A1 HIS 211 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.69 3g69A1 GLY 212 H -0.44 0.14 0.13 -0.55 8.43 7.72 3g69A1 GLY 212 HA2 -0.19 -0.01 0.42 -0.51 4.01 3.72 3g69A1 GLY 212 HA3 -0.08 0.17 0.65 -0.51 4.01 4.24 3g69A1 GLU 213 H -0.11 0.39 -0.56 -0.55 8.60 7.78 3g69A1 GLU 213 HA -0.22 0.17 0.49 -0.75 4.29 3.98 3g69A1 GLU 213 HB2 -0.65 0.06 -0.04 -0.04 2.09 1.42 3g69A1 GLU 213 HB3 -0.78 -0.04 0.04 -0.04 1.99 1.16 3g69A1 GLU 213 HG2 -0.08 0.09 -0.08 -0.04 2.34 2.23 3g69A1 GLU 213 HG3 -0.07 0.01 -0.05 -0.04 2.34 2.19 3g69A1 ASP 214 H -0.37 0.19 0.17 -0.55 8.40 7.84 3g69A1 ASP 214 HA -0.07 0.25 0.86 -0.75 4.63 4.92 3g69A1 ASP 214 HB2 -0.07 0.02 -0.11 -0.04 2.71 2.51 3g69A1 ASP 214 HB3 -0.08 -0.07 0.25 -0.04 2.70 2.76 3g69A1 TYR 215 H -0.04 0.60 0.26 -0.55 8.29 8.57 3g69A1 TYR 215 HA -0.04 0.26 1.08 -0.75 4.56 5.11 3g69A1 TYR 215 HB2 -0.83 0.05 0.10 -0.04 3.06 2.34 3g69A1 TYR 215 HB3 -0.88 0.02 -0.06 -0.04 2.98 2.03 3g69A1 TYR 215 HD2 -0.13 0.13 -0.06 -0.04 7.15 7.05 3g69A1 TYR 215 HE2 -0.00 -0.02 -0.07 -0.04 6.85 6.71 3g69A1 ALA 216 H -0.05 0.59 0.28 -0.55 8.40 8.68 3g69A1 ALA 216 HA -0.01 0.23 0.63 -0.75 4.34 4.44 3g69A1 ALA 216 HB3 -0.64 -0.02 -0.12 -0.04 1.41 0.59 3g69A1 THR 217 H 0.13 0.52 0.22 -0.55 8.28 8.60 3g69A1 THR 217 HA 0.09 0.27 0.94 -0.75 4.39 4.93 3g69A1 THR 217 HB 0.05 0.00 0.06 -0.04 4.32 4.39 3g69A1 THR 217 HG23 -0.01 -0.03 -0.34 -0.04 1.22 0.80 3g69A1 LEU 218 H -0.13 0.70 0.30 -0.55 8.37 8.68 3g69A1 LEU 218 HA 0.01 0.23 0.94 -0.75 4.35 4.77 3g69A1 LEU 218 HB2 -0.43 -0.05 0.14 -0.04 1.64 1.27 3g69A1 LEU 218 HB3 -0.66 0.00 0.01 -0.04 1.64 0.95 3g69A1 LEU 218 HG -0.78 0.05 -0.10 -0.04 1.64 0.77 3g69A1 LEU 218 HD13 -1.12 -0.01 -0.12 -0.04 0.93 -0.36 3g69A1 LEU 218 HD23 -0.25 0.01 -0.16 -0.04 0.89 0.45 3g69A1 LEU 219 H 0.25 0.66 0.31 -0.55 8.37 9.04 3g69A1 LEU 219 HA 0.07 0.32 0.98 -0.75 4.35 4.97 3g69A1 LEU 219 HB2 0.00 -0.04 -0.22 -0.04 1.64 1.34 3g69A1 LEU 219 HB3 0.09 -0.06 -0.01 -0.04 1.64 1.62 3g69A1 LEU 219 HG -0.01 0.04 -0.13 -0.04 1.64 1.50 3g69A1 LEU 219 HD13 -0.24 -0.01 -0.16 -0.04 0.93 0.48 3g69A1 LEU 219 HD23 0.25 0.01 -0.28 -0.04 0.89 0.83 3g69A1 THR 220 H 0.12 0.56 0.33 -0.55 8.28 8.74 3g69A1 THR 220 HA 0.25 0.16 0.63 -0.75 4.39 4.67 3g69A1 THR 220 HB 0.44 -0.02 -0.16 -0.04 4.32 4.54 3g69A1 THR 220 HG23 0.09 0.06 -0.08 -0.04 1.22 1.25 3g69A1 CYS 221 H -0.16 0.08 0.23 -0.55 8.50 8.11 3g69A1 CYS 221 HA -0.16 0.33 0.83 -0.75 4.58 4.83 3g69A1 CYS 221 HB2 -0.27 -0.13 0.15 -0.04 2.97 2.68 3g69A1 CYS 221 HB3 -0.19 0.00 0.11 -0.04 2.97 2.85 3g69A1 THR 222 H 0.01 0.63 0.24 -0.55 8.28 8.60 3g69A1 THR 222 HA 0.05 0.02 0.39 -0.75 4.39 4.09 3g69A1 THR 222 HB 0.04 0.06 -0.48 -0.04 4.32 3.90 3g69A1 THR 222 HG23 0.06 0.00 -0.45 -0.04 1.22 0.79 3g69A1 PRO 223 HA 0.06 0.11 0.37 -0.51 4.44 4.47 3g69A1 PRO 223 HB2 0.04 0.06 -0.03 -0.04 2.28 2.30 3g69A1 PRO 223 HB3 0.04 0.09 0.09 -0.04 2.02 2.20 3g69A1 PRO 223 HG2 0.02 0.09 0.06 -0.04 2.03 2.16 3g69A1 PRO 223 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 3g69A1 PRO 223 HD2 0.08 0.01 0.34 -0.04 3.68 4.07 3g69A1 PRO 223 HD3 0.11 0.18 0.04 -0.04 3.65 3.94 3g69A1 TYR 224 H 0.17 0.17 0.15 -0.55 8.29 8.22 3g69A1 TYR 224 HA -0.00 0.08 0.48 -0.75 4.56 4.36 3g69A1 TYR 224 HB2 0.00 0.04 0.20 -0.04 3.06 3.26 3g69A1 TYR 224 HB3 -0.00 -0.02 0.18 -0.04 2.98 3.09 3g69A1 TYR 224 HD2 0.01 -0.01 0.06 -0.04 7.15 7.17 3g69A1 TYR 224 HE2 0.01 0.05 0.03 -0.04 6.85 6.89 3g69A1 MET 225 H -0.19 0.19 0.24 -0.55 8.47 8.17 3g69A1 MET 225 HA -0.27 0.05 0.33 -0.75 4.52 3.88 3g69A1 MET 225 HB2 -0.33 0.21 -0.10 -0.04 2.15 1.89 3g69A1 MET 225 HB3 -0.23 -0.01 0.20 -0.04 2.03 1.95 3g69A1 MET 225 HG2 -1.55 -0.04 -0.15 -0.04 2.63 0.86 3g69A1 MET 225 HG3 -0.43 -0.01 -0.03 -0.04 2.56 2.04 3g69A1 MET 225 HE3 -0.31 0.03 -0.03 -0.04 2.10 1.75 3g69A1 ILE 226 H -0.05 0.27 -0.52 -0.55 8.25 7.41 3g69A1 ILE 226 HA -0.04 0.21 0.77 -0.75 4.18 4.36 3g69A1 ILE 226 HB 0.01 -0.08 -0.04 -0.04 1.89 1.74 3g69A1 ILE 226 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 3g69A1 ILE 226 HG13 -0.03 0.11 -0.43 -0.04 1.21 0.81 3g69A1 ILE 226 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.74 3g69A1 ILE 226 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 3g69A1 ASN 227 H -0.00 0.40 -0.05 -0.55 8.53 8.34 3g69A1 ASN 227 HA -0.04 -0.07 0.17 -0.75 4.76 4.07 3g69A1 ASN 227 HB2 -0.06 0.18 -0.16 -0.04 2.88 2.80 3g69A1 ASN 227 HB3 -0.12 -0.03 0.11 -0.04 2.79 2.71 3g69A1 ASN 227 HD21 -0.09 0.01 -0.10 -0.04 7.03 6.81 3g69A1 ASN 227 HD22 -0.06 0.10 -0.21 -0.04 7.74 7.53 3g69A1 SER 228 H 0.04 0.03 -0.09 -0.55 8.46 7.89 3g69A1 SER 228 HA -0.08 0.14 0.59 -0.75 4.49 4.38 3g69A1 SER 228 HB2 -0.14 -0.04 0.09 -0.04 3.95 3.82 3g69A1 SER 228 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 3g69A1 HIS 229 H 0.09 0.59 0.17 -0.55 8.41 8.71 3g69A1 HIS 229 HA 0.01 0.12 0.86 -0.75 4.63 4.86 3g69A1 HIS 229 HB2 0.00 -0.00 -0.12 -0.04 3.26 3.11 3g69A1 HIS 229 HB3 0.02 0.04 -0.01 -0.04 3.20 3.20 3g69A1 HIS 229 HD2 -0.01 -0.09 -0.31 -0.04 6.97 6.52 3g69A1 HIS 229 HE1 -0.01 -0.01 -0.07 -0.04 7.75 7.62 3g69A1 ARG 230 H 0.18 0.74 0.30 -0.55 8.46 9.13 3g69A1 ARG 230 HA 0.09 0.26 1.09 -0.75 4.34 5.03 3g69A1 ARG 230 HB2 0.42 -0.07 -0.05 -0.04 1.90 2.16 3g69A1 ARG 230 HB3 0.24 0.07 -0.05 -0.04 1.80 2.02 3g69A1 ARG 230 HG2 0.23 -0.05 -0.30 -0.04 1.67 1.52 3g69A1 ARG 230 HG3 0.86 -0.02 -0.14 -0.04 1.67 2.33 3g69A1 ARG 230 HD2 0.25 0.01 -0.16 -0.04 3.22 3.27 3g69A1 ARG 230 HD3 0.05 0.20 -0.37 -0.04 3.22 3.06 3g69A1 LEU 231 H 0.07 0.65 0.17 -0.55 8.37 8.71 3g69A1 LEU 231 HA 0.05 0.16 0.86 -0.75 4.35 4.66 3g69A1 LEU 231 HB2 0.03 -0.05 -0.16 -0.04 1.64 1.42 3g69A1 LEU 231 HB3 0.04 -0.03 -0.06 -0.04 1.64 1.55 3g69A1 LEU 231 HG -0.01 0.02 -0.42 -0.04 1.64 1.18 3g69A1 LEU 231 HD13 0.00 0.04 -0.18 -0.04 0.93 0.74 3g69A1 LEU 231 HD23 -0.01 0.01 -0.26 -0.04 0.89 0.59 3g69A1 LEU 232 H 0.04 0.79 0.31 -0.55 8.37 8.96 3g69A1 LEU 232 HA 0.00 0.26 1.01 -0.75 4.35 4.87 3g69A1 LEU 232 HB2 0.04 0.01 0.08 -0.04 1.64 1.72 3g69A1 LEU 232 HB3 0.00 0.01 -0.13 -0.04 1.64 1.48 3g69A1 LEU 232 HG -0.04 0.02 -0.21 -0.04 1.64 1.37 3g69A1 LEU 232 HD13 0.09 0.04 -0.55 -0.04 0.93 0.47 3g69A1 LEU 232 HD23 0.02 -0.00 -0.25 -0.04 0.89 0.61 3g69A1 VAL 233 H -0.06 0.77 0.25 -0.55 8.24 8.65 3g69A1 VAL 233 HA -0.02 0.18 1.04 -0.75 4.13 4.58 3g69A1 VAL 233 HB -0.20 -0.05 0.18 -0.04 2.12 2.00 3g69A1 VAL 233 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 3g69A1 VAL 233 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.69 3g69A1 ARG 234 H 0.01 0.78 0.30 -0.55 8.46 9.01 3g69A1 ARG 234 HA 0.08 0.20 0.95 -0.75 4.34 4.82 3g69A1 ARG 234 HB2 -0.02 0.01 -0.02 -0.04 1.90 1.82 3g69A1 ARG 234 HB3 -0.05 -0.11 0.13 -0.04 1.80 1.73 3g69A1 ARG 234 HG2 -0.16 0.04 -0.21 -0.04 1.67 1.30 3g69A1 ARG 234 HG3 -0.12 0.01 -0.09 -0.04 1.67 1.43 3g69A1 ARG 234 HD2 -1.18 0.03 -0.09 -0.04 3.22 1.95 3g69A1 ARG 234 HD3 -0.25 0.06 -0.05 -0.04 3.22 2.94 3g69A1 GLY 235 H 0.22 0.79 0.38 -0.55 8.43 9.28 3g69A1 GLY 235 HA2 0.15 0.14 0.61 -0.51 4.01 4.39 3g69A1 GLY 235 HA3 0.16 -0.02 0.03 -0.51 4.01 3.66 3g69A1 LYS 236 H 0.11 0.66 0.24 -0.55 8.42 8.87 3g69A1 LYS 236 HA 0.25 0.25 1.03 -0.75 4.32 5.09 3g69A1 LYS 236 HB2 0.24 -0.05 0.04 -0.04 1.87 2.05 3g69A1 LYS 236 HB3 0.05 0.03 0.13 -0.04 1.79 1.96 3g69A1 LYS 236 HG2 -0.07 0.15 0.02 -0.04 1.46 1.52 3g69A1 LYS 236 HG3 -0.19 -0.01 0.13 -0.04 1.46 1.35 3g69A1 LYS 236 HD2 -0.07 -0.05 0.01 -0.04 1.69 1.53 3g69A1 LYS 236 HD3 0.14 -0.02 -0.00 -0.04 1.68 1.77 3g69A1 LYS 236 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 3g69A1 LYS 236 HE3 -0.04 0.09 0.01 -0.04 2.99 3.02 3g69A1 ARG 237 H 0.00 0.56 0.33 -0.55 8.46 8.80 3g69A1 ARG 237 HA -0.83 0.20 0.46 -0.75 4.34 3.41 3g69A1 ARG 237 HB2 -0.24 -0.04 0.11 -0.04 1.90 1.69 3g69A1 ARG 237 HB3 -0.16 -0.07 0.16 -0.04 1.80 1.69 3g69A1 ARG 237 HG2 -0.15 -0.11 -0.04 -0.04 1.67 1.33 3g69A1 ARG 237 HG3 -0.25 0.13 -0.11 -0.04 1.67 1.39 3g69A1 ARG 237 HD2 -0.80 0.25 0.06 -0.04 3.22 2.69 3g69A1 ARG 237 HD3 -0.41 -0.11 -0.05 -0.04 3.22 2.61 3g69A1 ILE 238 H -0.34 0.59 0.31 -0.55 8.25 8.26 3g69A1 ILE 238 HA -0.10 0.15 0.65 -0.75 4.18 4.12 3g69A1 ILE 238 HB -0.06 0.03 0.08 -0.04 1.89 1.90 3g69A1 ILE 238 HG12 -0.23 -0.05 -0.25 -0.04 1.49 0.93 3g69A1 ILE 238 HG13 -0.10 0.05 -0.30 -0.04 1.21 0.81 3g69A1 ILE 238 HG23 -0.09 0.02 -0.04 -0.04 0.93 0.78 3g69A1 ILE 238 HD13 -0.11 -0.01 -0.11 -0.04 0.88 0.60 3g69A1 PRO 239 HA -0.04 0.01 0.40 -0.51 4.44 4.31 3g69A1 PRO 239 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 3g69A1 PRO 239 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 3g69A1 PRO 239 HG2 -0.03 0.03 0.09 -0.04 2.03 2.08 3g69A1 PRO 239 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 3g69A1 PRO 239 HD2 -0.03 0.10 0.19 -0.04 3.68 3.89 3g69A1 PRO 239 HD3 -0.05 0.15 0.18 -0.04 3.65 3.89 3g69A1 TYR 240 H -0.00 0.26 0.22 -0.55 8.29 8.22 3g69A1 TYR 240 HA -0.03 0.03 0.36 -0.75 4.56 4.17 3g69A1 TYR 240 HB2 -0.00 0.15 0.05 -0.04 3.06 3.22 3g69A1 TYR 240 HB3 -0.04 -0.11 0.03 -0.04 2.98 2.82 3g69A1 TYR 240 HD2 0.03 0.07 -0.18 -0.04 7.15 7.04 3g69A1 TYR 240 HE2 -0.06 -0.05 -0.15 -0.04 6.85 6.55 3g69A1 THR 241 H -0.68 0.23 0.13 -0.55 8.28 7.41 3g69A1 THR 241 HA -0.28 0.20 0.75 -0.75 4.39 4.30 3g69A1 THR 241 HB -0.21 0.04 0.12 -0.04 4.32 4.23 3g69A1 THR 241 HG23 -0.14 -0.01 -0.10 -0.04 1.22 0.92 3g69A1 ALA 242 H -0.21 0.08 0.15 -0.55 8.40 7.87 3g69A1 ALA 242 HA -0.13 0.06 0.44 -0.75 4.34 3.95 3g69A1 ALA 242 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 3g69A1 PRO 243 HA -0.10 0.05 0.44 -0.51 4.44 4.32 3g69A1 PRO 243 HB2 -0.02 -0.01 -0.06 -0.04 2.28 2.15 3g69A1 PRO 243 HB3 -0.04 -0.00 0.10 -0.04 2.02 2.04 3g69A1 PRO 243 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 3g69A1 PRO 243 HG3 -0.01 0.04 0.08 -0.04 2.03 2.11 3g69A1 PRO 243 HD2 0.02 0.08 0.17 -0.04 3.68 3.90 3g69A1 PRO 243 HD3 0.01 0.13 0.21 -0.04 3.65 3.97 3g69A1 ILE 244 H -0.06 0.08 0.07 -0.55 8.25 7.79 3g69A1 ILE 244 HA -0.05 0.28 0.59 -0.75 4.18 4.25 3g69A1 ILE 244 HB -0.04 -0.02 0.08 -0.04 1.89 1.87 3g69A1 ILE 244 HG12 -0.07 0.09 -0.02 -0.04 1.49 1.45 3g69A1 ILE 244 HG13 -0.06 -0.05 0.11 -0.04 1.21 1.17 3g69A1 ILE 244 HG23 -0.05 0.01 0.02 -0.04 0.93 0.88 3g69A1 ILE 244 HD13 -0.05 -0.00 0.02 -0.04 0.88 0.80