============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 40 1.000 -6.095 117.790 -4.715 -99.200 -91.000 HIS 49 0.900 -4.483 129.340 4.789 -99.200 -91.000 PHE 58 1.000 9.358 146.172 -2.812 -99.200 -91.000 TRP 89 1.040 -0.243 99.060 -9.056 -99.200 -91.000 TRP6 89 1.020 -2.353 97.907 -8.669 -99.200 -91.000 HIS 122 0.900 15.043 62.372 2.482 -99.200 -91.000 HIS 125 0.900 11.611 65.610 1.179 -99.200 -91.000 PHE 129 1.000 9.946 69.929 1.756 -99.200 -91.000 PHE 154 1.000 14.555 79.459 -7.568 -99.200 -91.000 PHE 191 1.000 15.187 84.839 -7.084 -99.200 -91.000 TYR 198 0.840 18.116 97.988 -2.592 -99.200 -91.000 PHE 215 1.000 5.712 120.596 3.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i9yA1 SER 50 HA 0.01 0.02 0.23 -0.75 4.49 3.99 3i9yA1 SER 50 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 3i9yA1 SER 50 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 3i9yA1 ALA 51 H 0.01 0.22 0.17 -0.55 8.40 8.26 3i9yA1 ALA 51 HA 0.02 0.14 0.65 -0.75 4.34 4.40 3i9yA1 ALA 51 HB3 0.02 0.04 0.10 -0.04 1.41 1.52 3i9yA1 MET 52 H 0.01 0.17 0.06 -0.55 8.47 8.16 3i9yA1 MET 52 HA -0.00 0.08 0.51 -0.75 4.52 4.35 3i9yA1 MET 52 HB2 0.00 0.05 0.11 -0.04 2.15 2.27 3i9yA1 MET 52 HB3 0.00 0.09 0.16 -0.04 2.03 2.24 3i9yA1 MET 52 HG2 -0.01 0.01 -0.37 -0.04 2.63 2.23 3i9yA1 MET 52 HG3 -0.01 -0.02 0.00 -0.04 2.56 2.50 3i9yA1 MET 52 HE3 0.00 0.00 0.04 -0.04 2.10 2.10 3i9yA1 ILE 53 H -0.00 0.19 -0.34 -0.55 8.25 7.55 3i9yA1 ILE 53 HA -0.02 0.05 0.32 -0.75 4.18 3.77 3i9yA1 ILE 53 HB 0.00 0.09 0.11 -0.04 1.89 2.05 3i9yA1 ILE 53 HG12 -0.01 -0.02 0.02 -0.04 1.49 1.43 3i9yA1 ILE 53 HG13 -0.00 0.04 0.03 -0.04 1.21 1.23 3i9yA1 ILE 53 HG23 -0.01 0.00 -0.19 -0.04 0.93 0.69 3i9yA1 ILE 53 HD13 0.00 0.00 0.03 -0.04 0.88 0.87 3i9yA1 GLU 54 H 0.01 0.42 -0.23 -0.55 8.60 8.24 3i9yA1 GLU 54 HA -0.03 0.02 0.55 -0.75 4.29 4.08 3i9yA1 GLU 54 HB2 0.03 0.11 0.16 -0.04 2.09 2.35 3i9yA1 GLU 54 HB3 0.07 0.04 0.07 -0.04 1.99 2.12 3i9yA1 GLU 54 HG2 0.04 0.21 0.11 -0.04 2.34 2.66 3i9yA1 GLU 54 HG3 0.06 -0.04 -0.02 -0.04 2.34 2.30 3i9yA1 ALA 55 H -0.00 0.55 -0.19 -0.55 8.40 8.20 3i9yA1 ALA 55 HA 0.00 0.01 0.20 -0.75 4.34 3.80 3i9yA1 ALA 55 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 3i9yA1 ARG 56 H -0.04 0.47 -0.24 -0.55 8.46 8.11 3i9yA1 ARG 56 HA -0.03 0.03 0.42 -0.75 4.34 4.01 3i9yA1 ARG 56 HB2 -0.05 0.16 0.12 -0.04 1.90 2.08 3i9yA1 ARG 56 HB3 -0.04 -0.05 -0.04 -0.04 1.80 1.62 3i9yA1 ARG 56 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.58 3i9yA1 ARG 56 HG3 -0.02 0.16 0.08 -0.04 1.67 1.84 3i9yA1 ARG 56 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.08 3i9yA1 ARG 56 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 3i9yA1 GLN 57 H -0.13 0.44 -0.12 -0.55 8.47 8.12 3i9yA1 GLN 57 HA -0.15 0.00 0.60 -0.75 4.36 4.06 3i9yA1 GLN 57 HB2 -0.47 0.18 0.22 -0.04 2.15 2.03 3i9yA1 GLN 57 HB3 -0.79 -0.04 0.04 -0.04 2.02 1.19 3i9yA1 GLN 57 HG2 -0.21 -0.05 0.06 -0.04 2.40 2.15 3i9yA1 GLN 57 HG3 -0.17 0.02 0.06 -0.04 2.39 2.25 3i9yA1 GLN 57 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.94 3i9yA1 GLN 57 HE22 -0.13 -0.03 0.00 -0.04 7.69 7.50 3i9yA1 VAL 58 H -0.06 0.57 -0.09 -0.55 8.24 8.11 3i9yA1 VAL 58 HA 0.05 0.01 0.41 -0.75 4.13 3.85 3i9yA1 VAL 58 HB 0.02 0.10 0.09 -0.04 2.12 2.29 3i9yA1 VAL 58 HG13 0.08 -0.02 -0.14 -0.04 0.97 0.85 3i9yA1 VAL 58 HG23 0.07 0.06 -0.06 -0.04 0.95 0.99 3i9yA1 SER 59 H -0.02 0.59 -0.21 -0.55 8.46 8.27 3i9yA1 SER 59 HA 0.00 0.01 0.42 -0.75 4.49 4.16 3i9yA1 SER 59 HB2 -0.00 0.02 0.13 -0.04 3.95 4.05 3i9yA1 SER 59 HB3 -0.02 0.11 0.22 -0.04 3.93 4.20 3i9yA1 GLU 60 H -0.05 0.53 -0.12 -0.55 8.60 8.41 3i9yA1 GLU 60 HA -0.05 0.06 0.62 -0.75 4.29 4.16 3i9yA1 GLU 60 HB2 -0.05 0.11 0.15 -0.04 2.09 2.27 3i9yA1 GLU 60 HB3 -0.05 0.03 0.11 -0.04 1.99 2.03 3i9yA1 GLU 60 HG2 -0.04 -0.04 0.11 -0.04 2.34 2.32 3i9yA1 GLU 60 HG3 -0.04 0.00 0.03 -0.04 2.34 2.29 3i9yA1 LEU 61 H -0.04 0.69 -0.08 -0.55 8.37 8.40 3i9yA1 LEU 61 HA -0.04 -0.01 0.40 -0.75 4.35 3.95 3i9yA1 LEU 61 HB2 0.03 0.12 0.17 -0.04 1.64 1.92 3i9yA1 LEU 61 HB3 0.02 -0.01 0.08 -0.04 1.64 1.69 3i9yA1 LEU 61 HG -0.01 -0.03 0.03 -0.04 1.64 1.59 3i9yA1 LEU 61 HD13 0.14 -0.00 -0.17 -0.04 0.93 0.85 3i9yA1 LEU 61 HD23 0.01 -0.00 0.06 -0.04 0.89 0.92 3i9yA1 SER 62 H -0.07 0.59 -0.23 -0.55 8.46 8.21 3i9yA1 SER 62 HA -0.61 -0.02 0.30 -0.75 4.49 3.40 3i9yA1 SER 62 HB2 -0.12 0.15 0.20 -0.04 3.95 4.13 3i9yA1 SER 62 HB3 -0.34 -0.08 0.02 -0.04 3.93 3.49 3i9yA1 THR 63 H -0.14 0.52 -0.07 -0.55 8.28 8.04 3i9yA1 THR 63 HA -0.19 0.03 0.62 -0.75 4.39 4.09 3i9yA1 THR 63 HB -0.08 -0.04 0.12 -0.04 4.32 4.28 3i9yA1 THR 63 HG23 -0.07 0.05 0.13 -0.04 1.22 1.28 3i9yA1 ARG 64 H -0.11 0.56 -0.16 -0.55 8.46 8.20 3i9yA1 ARG 64 HA -0.07 0.01 0.41 -0.75 4.34 3.94 3i9yA1 ARG 64 HB2 -0.06 0.08 0.19 -0.04 1.90 2.07 3i9yA1 ARG 64 HB3 -0.04 -0.07 0.02 -0.04 1.80 1.66 3i9yA1 ARG 64 HG2 -0.04 -0.06 0.04 -0.04 1.67 1.58 3i9yA1 ARG 64 HG3 -0.05 -0.01 0.02 -0.04 1.67 1.59 3i9yA1 ARG 64 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 3i9yA1 ARG 64 HD3 -0.04 0.07 -0.08 -0.04 3.22 3.13 3i9yA1 ILE 65 H -0.20 0.67 -0.07 -0.55 8.25 8.09 3i9yA1 ILE 65 HA -0.05 -0.03 0.45 -0.75 4.18 3.80 3i9yA1 ILE 65 HB -0.44 0.14 0.15 -0.04 1.89 1.69 3i9yA1 ILE 65 HG12 0.03 -0.04 -0.01 -0.04 1.49 1.43 3i9yA1 ILE 65 HG13 -0.04 0.03 -0.01 -0.04 1.21 1.16 3i9yA1 ILE 65 HG23 0.18 -0.02 -0.14 -0.04 0.93 0.91 3i9yA1 ILE 65 HD13 0.16 0.00 -0.18 -0.04 0.88 0.82 3i9yA1 ILE 66 H -0.32 0.70 -0.06 -0.55 8.25 8.01 3i9yA1 ILE 66 HA -0.08 0.00 0.48 -0.75 4.18 3.83 3i9yA1 ILE 66 HB -0.17 0.13 0.20 -0.04 1.89 2.01 3i9yA1 ILE 66 HG12 -0.02 -0.05 -0.01 -0.04 1.49 1.38 3i9yA1 ILE 66 HG13 -0.41 0.01 0.03 -0.04 1.21 0.80 3i9yA1 ILE 66 HG23 -0.04 -0.02 -0.07 -0.04 0.93 0.76 3i9yA1 ILE 66 HD13 -0.13 -0.01 -0.04 -0.04 0.88 0.66 3i9yA1 SER 67 H -0.08 0.47 -0.13 -0.55 8.46 8.18 3i9yA1 SER 67 HA -0.03 0.02 0.58 -0.75 4.49 4.30 3i9yA1 SER 67 HB2 -0.04 0.13 0.13 -0.04 3.95 4.13 3i9yA1 SER 67 HB3 -0.03 -0.07 -0.02 -0.04 3.93 3.78 3i9yA1 SER 68 H -0.03 0.78 0.10 -0.55 8.46 8.76 3i9yA1 SER 68 HA -0.01 -0.03 0.56 -0.75 4.49 4.26 3i9yA1 SER 68 HB2 0.00 0.09 0.15 -0.04 3.95 4.15 3i9yA1 SER 68 HB3 0.01 -0.05 0.09 -0.04 3.93 3.94 3i9yA1 VAL 69 H -0.01 0.59 -0.29 -0.55 8.24 7.98 3i9yA1 VAL 69 HA 0.02 0.00 0.40 -0.75 4.13 3.80 3i9yA1 VAL 69 HB 0.02 0.23 0.19 -0.04 2.12 2.52 3i9yA1 VAL 69 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 3i9yA1 VAL 69 HG23 0.08 -0.00 0.00 -0.04 0.95 0.99 3i9yA1 GLN 70 H -0.01 0.41 -0.08 -0.55 8.47 8.24 3i9yA1 GLN 70 HA -0.01 0.05 0.58 -0.75 4.36 4.23 3i9yA1 GLN 70 HB2 -0.01 0.05 0.12 -0.04 2.15 2.27 3i9yA1 GLN 70 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.02 3i9yA1 GLN 70 HG2 -0.01 -0.04 0.05 -0.04 2.40 2.36 3i9yA1 GLN 70 HG3 -0.01 0.28 0.22 -0.04 2.39 2.83 3i9yA1 GLN 70 HE21 -0.02 -0.04 0.00 -0.04 6.97 6.87 3i9yA1 GLN 70 HE22 -0.02 0.04 0.07 -0.04 7.69 7.74 3i9yA1 MET 71 H -0.01 0.54 -0.08 -0.55 8.47 8.37 3i9yA1 MET 71 HA -0.01 0.02 0.28 -0.75 4.52 4.05 3i9yA1 MET 71 HB2 -0.01 0.14 0.22 -0.04 2.15 2.47 3i9yA1 MET 71 HB3 -0.01 -0.07 -0.01 -0.04 2.03 1.91 3i9yA1 MET 71 HG2 -0.01 0.12 -0.00 -0.04 2.63 2.69 3i9yA1 MET 71 HG3 -0.01 -0.05 0.01 -0.04 2.56 2.47 3i9yA1 MET 71 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.03 3i9yA1 LEU 72 H -0.00 0.55 -0.18 -0.55 8.37 8.20 3i9yA1 LEU 72 HA -0.02 -0.04 0.46 -0.75 4.35 4.00 3i9yA1 LEU 72 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 3i9yA1 LEU 72 HB3 0.00 0.14 0.17 -0.04 1.64 1.91 3i9yA1 LEU 72 HG -0.01 0.01 -0.29 -0.04 1.64 1.31 3i9yA1 LEU 72 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 3i9yA1 LEU 72 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.76 3i9yA1 SER 73 H -0.01 0.66 -0.10 -0.55 8.46 8.47 3i9yA1 SER 73 HA -0.02 0.04 0.51 -0.75 4.49 4.27 3i9yA1 SER 73 HB2 -0.02 -0.07 0.14 -0.04 3.95 3.96 3i9yA1 SER 73 HB3 -0.01 0.07 0.15 -0.04 3.93 4.11 3i9yA1 ASN 74 H -0.02 0.34 -0.47 -0.55 8.53 7.83 3i9yA1 ASN 74 HA -0.03 0.14 0.88 -0.75 4.76 5.00 3i9yA1 ASN 74 HB2 -0.02 0.04 0.07 -0.04 2.88 2.93 3i9yA1 ASN 74 HB3 -0.02 -0.11 0.16 -0.04 2.79 2.78 3i9yA1 ASN 74 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.87 3i9yA1 ASN 74 HD22 -0.02 -0.06 -0.06 -0.04 7.74 7.57 3i9yA1 ALA 75 H -0.04 0.40 -0.30 -0.55 8.40 7.92 3i9yA1 ALA 75 HA -0.04 -0.05 0.41 -0.75 4.34 3.90 3i9yA1 ALA 75 HB3 -0.05 -0.01 -0.01 -0.04 1.41 1.29 3i9yA1 GLN 76 H -0.05 -0.01 0.23 -0.55 8.47 8.10 3i9yA1 GLN 76 HA -0.06 0.27 0.76 -0.75 4.36 4.56 3i9yA1 GLN 76 HB2 -0.04 -0.08 0.09 -0.04 2.15 2.09 3i9yA1 GLN 76 HB3 -0.04 -0.02 0.12 -0.04 2.02 2.03 3i9yA1 GLN 76 HG2 -0.04 0.02 -0.02 -0.04 2.40 2.33 3i9yA1 GLN 76 HG3 -0.04 0.22 -0.18 -0.04 2.39 2.36 3i9yA1 GLN 76 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.89 3i9yA1 GLN 76 HE22 -0.02 0.03 0.01 -0.04 7.69 7.66 3i9yA1 ASN 77 H -0.08 0.16 0.12 -0.55 8.53 8.18 3i9yA1 ASN 77 HA -0.14 0.25 0.54 -0.75 4.76 4.66 3i9yA1 ASN 77 HB2 -0.07 -0.11 0.20 -0.04 2.88 2.86 3i9yA1 ASN 77 HB3 -0.06 0.25 0.03 -0.04 2.79 2.96 3i9yA1 ASN 77 HD21 -0.03 0.03 -0.03 -0.04 7.03 6.95 3i9yA1 ASN 77 HD22 -0.04 0.15 -0.11 -0.04 7.74 7.71 3i9yA1 GLU 78 H -0.13 0.25 0.18 -0.55 8.60 8.35 3i9yA1 GLU 78 HA -0.16 0.15 0.34 -0.75 4.29 3.87 3i9yA1 GLU 78 HB2 -0.07 0.01 0.17 -0.04 2.09 2.16 3i9yA1 GLU 78 HB3 -0.05 0.04 -0.00 -0.04 1.99 1.94 3i9yA1 GLU 78 HG2 -0.33 0.02 0.07 -0.04 2.34 2.06 3i9yA1 GLU 78 HG3 -0.05 0.06 0.05 -0.04 2.34 2.36 3i9yA1 GLN 79 H -0.05 0.12 -0.11 -0.55 8.47 7.89 3i9yA1 GLN 79 HA -0.03 0.13 0.28 -0.75 4.36 3.99 3i9yA1 GLN 79 HB2 -0.02 0.01 0.10 -0.04 2.15 2.19 3i9yA1 GLN 79 HB3 -0.02 0.03 -0.04 -0.04 2.02 1.94 3i9yA1 GLN 79 HG2 -0.01 0.02 -0.05 -0.04 2.40 2.32 3i9yA1 GLN 79 HG3 -0.01 0.01 0.04 -0.04 2.39 2.39 3i9yA1 GLN 79 HE21 -0.00 0.03 -0.00 -0.04 6.97 6.95 3i9yA1 GLN 79 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.64 3i9yA1 GLU 80 H -0.05 0.06 -0.21 -0.55 8.60 7.85 3i9yA1 GLU 80 HA -0.02 0.11 0.56 -0.75 4.29 4.18 3i9yA1 GLU 80 HB2 -0.05 -0.09 0.18 -0.04 2.09 2.09 3i9yA1 GLU 80 HB3 -0.03 0.11 0.08 -0.04 1.99 2.10 3i9yA1 GLU 80 HG2 -0.02 0.07 0.05 -0.04 2.34 2.40 3i9yA1 GLU 80 HG3 -0.03 -0.07 0.02 -0.04 2.34 2.22 3i9yA1 ARG 81 H -0.06 0.39 -0.21 -0.55 8.46 8.02 3i9yA1 ARG 81 HA -0.05 0.12 0.28 -0.75 4.34 3.94 3i9yA1 ARG 81 HB2 -0.11 0.07 0.00 -0.04 1.90 1.82 3i9yA1 ARG 81 HB3 -0.09 -0.01 0.13 -0.04 1.80 1.80 3i9yA1 ARG 81 HG2 -0.05 -0.05 -0.15 -0.04 1.67 1.38 3i9yA1 ARG 81 HG3 -0.06 0.08 0.00 -0.04 1.67 1.65 3i9yA1 ARG 81 HD2 -0.08 0.00 -0.17 -0.04 3.22 2.93 3i9yA1 ARG 81 HD3 -0.17 0.06 -0.14 -0.04 3.22 2.92 3i9yA1 LYS 82 H -0.04 0.63 -0.00 -0.55 8.42 8.46 3i9yA1 LYS 82 HA -0.02 0.05 0.40 -0.75 4.32 3.99 3i9yA1 LYS 82 HB2 -0.02 0.05 0.10 -0.04 1.87 1.96 3i9yA1 LYS 82 HB3 -0.02 -0.03 -0.03 -0.04 1.79 1.67 3i9yA1 LYS 82 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.42 3i9yA1 LYS 82 HG3 -0.02 0.12 0.10 -0.04 1.46 1.61 3i9yA1 LYS 82 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 3i9yA1 LYS 82 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 3i9yA1 LYS 82 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3i9yA1 LYS 82 HE3 0.02 0.00 0.00 -0.04 2.99 2.98 3i9yA1 GLU 83 H -0.02 0.50 -0.23 -0.55 8.60 8.30 3i9yA1 GLU 83 HA -0.00 0.03 0.61 -0.75 4.29 4.17 3i9yA1 GLU 83 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 3i9yA1 GLU 83 HB3 -0.01 0.10 0.22 -0.04 1.99 2.26 3i9yA1 GLU 83 HG2 -0.00 -0.01 -0.00 -0.04 2.34 2.28 3i9yA1 GLU 83 HG3 -0.00 0.02 -0.18 -0.04 2.34 2.13 3i9yA1 ALA 84 H -0.01 0.83 0.02 -0.55 8.40 8.69 3i9yA1 ALA 84 HA 0.00 -0.02 0.34 -0.75 4.34 3.90 3i9yA1 ALA 84 HB3 -0.01 0.03 0.06 -0.04 1.41 1.46 3i9yA1 GLY 85 H -0.00 0.40 -0.42 -0.55 8.43 7.86 3i9yA1 GLY 85 HA2 0.04 0.02 0.11 -0.51 4.01 3.67 3i9yA1 GLY 85 HA3 0.01 0.06 0.27 -0.51 4.01 3.84 3i9yA1 ARG 86 H 0.02 0.47 -0.20 -0.55 8.46 8.20 3i9yA1 ARG 86 HA 0.04 0.01 0.50 -0.75 4.34 4.13 3i9yA1 ARG 86 HB2 0.00 0.05 0.18 -0.04 1.90 2.09 3i9yA1 ARG 86 HB3 0.02 0.13 0.23 -0.04 1.80 2.15 3i9yA1 ARG 86 HG2 0.06 -0.04 -0.18 -0.04 1.67 1.47 3i9yA1 ARG 86 HG3 0.04 -0.04 0.05 -0.04 1.67 1.68 3i9yA1 ARG 86 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.17 3i9yA1 ARG 86 HD3 0.01 -0.00 0.02 -0.04 3.22 3.20 3i9yA1 VAL 87 H 0.04 0.57 -0.05 -0.55 8.24 8.24 3i9yA1 VAL 87 HA 0.06 0.09 0.36 -0.75 4.13 3.89 3i9yA1 VAL 87 HB 0.02 -0.05 0.11 -0.04 2.12 2.16 3i9yA1 VAL 87 HG13 0.02 0.05 0.03 -0.04 0.97 1.03 3i9yA1 VAL 87 HG23 0.02 0.02 -0.03 -0.04 0.95 0.92 3i9yA1 LEU 88 H 0.07 0.56 -0.21 -0.55 8.37 8.24 3i9yA1 LEU 88 HA 0.05 -0.01 0.37 -0.75 4.35 4.01 3i9yA1 LEU 88 HB2 0.05 0.06 0.08 -0.04 1.64 1.79 3i9yA1 LEU 88 HB3 0.08 0.12 0.15 -0.04 1.64 1.95 3i9yA1 LEU 88 HG 0.09 -0.04 -0.11 -0.04 1.64 1.55 3i9yA1 LEU 88 HD13 0.06 -0.03 -0.00 -0.04 0.93 0.91 3i9yA1 LEU 88 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 3i9yA1 PHE 89 H 0.23 0.50 -0.18 -0.55 8.34 8.34 3i9yA1 PHE 89 HA 0.02 -0.01 0.38 -0.75 4.62 4.26 3i9yA1 PHE 89 HB2 0.01 0.07 0.17 -0.04 3.15 3.36 3i9yA1 PHE 89 HB3 0.01 0.12 0.22 -0.04 3.06 3.37 3i9yA1 PHE 89 HD2 0.01 0.03 -0.06 -0.04 7.28 7.21 3i9yA1 PHE 89 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.32 3i9yA1 PHE 89 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 3i9yA1 GLU 90 H 0.17 0.57 -0.17 -0.55 8.60 8.62 3i9yA1 GLU 90 HA -0.04 0.01 0.36 -0.75 4.29 3.87 3i9yA1 GLU 90 HB2 0.06 0.20 0.19 -0.04 2.09 2.50 3i9yA1 GLU 90 HB3 0.02 -0.06 -0.11 -0.04 1.99 1.80 3i9yA1 GLU 90 HG2 0.08 -0.05 0.06 -0.04 2.34 2.39 3i9yA1 GLU 90 HG3 0.14 0.07 0.06 -0.04 2.34 2.57 3i9yA1 GLN 91 H 0.01 0.55 -0.15 -0.55 8.47 8.33 3i9yA1 GLN 91 HA -0.01 0.01 0.49 -0.75 4.36 4.10 3i9yA1 GLN 91 HB2 0.01 0.11 0.13 -0.04 2.15 2.36 3i9yA1 GLN 91 HB3 -0.00 -0.05 0.05 -0.04 2.02 1.97 3i9yA1 GLN 91 HG2 0.00 -0.06 0.01 -0.04 2.40 2.31 3i9yA1 GLN 91 HG3 0.01 0.19 0.08 -0.04 2.39 2.62 3i9yA1 GLN 91 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.88 3i9yA1 GLN 91 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.60 3i9yA1 LEU 92 H -0.04 0.60 -0.08 -0.55 8.37 8.30 3i9yA1 LEU 92 HA 0.02 0.03 0.45 -0.75 4.35 4.10 3i9yA1 LEU 92 HB2 0.04 0.02 0.09 -0.04 1.64 1.75 3i9yA1 LEU 92 HB3 -0.11 0.11 0.18 -0.04 1.64 1.78 3i9yA1 LEU 92 HG -0.10 -0.03 -0.25 -0.04 1.64 1.22 3i9yA1 LEU 92 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 3i9yA1 LEU 92 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 3i9yA1 GLU 93 H -0.31 0.55 -0.16 -0.55 8.60 8.13 3i9yA1 GLU 93 HA -0.23 -0.01 0.43 -0.75 4.29 3.74 3i9yA1 GLU 93 HB2 -0.71 0.10 0.17 -0.04 2.09 1.61 3i9yA1 GLU 93 HB3 -0.26 0.16 0.20 -0.04 1.99 2.05 3i9yA1 GLU 93 HG2 -0.14 -0.00 -0.04 -0.04 2.34 2.12 3i9yA1 GLU 93 HG3 -0.18 -0.07 0.05 -0.04 2.34 2.10 3i9yA1 SER 94 H -0.09 0.54 -0.12 -0.55 8.46 8.25 3i9yA1 SER 94 HA -0.11 0.04 0.57 -0.75 4.49 4.24 3i9yA1 SER 94 HB2 0.03 0.08 0.02 -0.04 3.95 4.05 3i9yA1 SER 94 HB3 0.07 -0.06 -0.01 -0.04 3.93 3.89 3i9yA1 LEU 95 H 0.00 0.64 -0.15 -0.55 8.37 8.31 3i9yA1 LEU 95 HA 0.14 -0.02 0.47 -0.75 4.35 4.19 3i9yA1 LEU 95 HB2 0.08 0.04 0.14 -0.04 1.64 1.86 3i9yA1 LEU 95 HB3 0.06 0.13 0.19 -0.04 1.64 1.98 3i9yA1 LEU 95 HG 0.11 -0.10 0.14 -0.04 1.64 1.74 3i9yA1 LEU 95 HD13 0.19 -0.01 0.02 -0.04 0.93 1.09 3i9yA1 LEU 95 HD23 0.10 0.01 -0.13 -0.04 0.89 0.82 3i9yA1 LEU 96 H -0.05 0.46 -0.32 -0.55 8.37 7.91 3i9yA1 LEU 96 HA -0.02 -0.00 0.23 -0.75 4.35 3.80 3i9yA1 LEU 96 HB2 -0.08 0.10 0.15 -0.04 1.64 1.77 3i9yA1 LEU 96 HB3 -0.05 -0.06 0.01 -0.04 1.64 1.50 3i9yA1 LEU 96 HG -0.04 0.24 0.04 -0.04 1.64 1.83 3i9yA1 LEU 96 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 3i9yA1 LEU 96 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.76 3i9yA1 THR 97 H -0.13 0.54 -0.03 -0.55 8.28 8.11 3i9yA1 THR 97 HA -0.09 0.04 0.62 -0.75 4.39 4.21 3i9yA1 THR 97 HB -0.14 -0.05 0.14 -0.04 4.32 4.22 3i9yA1 THR 97 HG23 -0.12 0.10 0.13 -0.04 1.22 1.29 3i9yA1 HIS 98 H -0.17 0.46 -0.32 -0.55 8.41 7.85 3i9yA1 HIS 98 HA -0.00 0.05 0.55 -0.75 4.63 4.47 3i9yA1 HIS 98 HB2 0.00 0.13 0.11 -0.04 3.26 3.45 3i9yA1 HIS 98 HB3 0.00 -0.02 0.09 -0.04 3.20 3.22 3i9yA1 HIS 98 HD2 -0.01 0.05 -0.09 -0.04 6.97 6.88 3i9yA1 HIS 98 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 3i9yA1 ILE 99 H 0.03 0.48 -0.13 -0.55 8.25 8.08 3i9yA1 ILE 99 HA 0.04 0.01 0.38 -0.75 4.18 3.87 3i9yA1 ILE 99 HB 0.00 0.10 0.11 -0.04 1.89 2.06 3i9yA1 ILE 99 HG12 0.05 0.35 0.07 -0.04 1.49 1.93 3i9yA1 ILE 99 HG13 0.02 -0.05 -0.05 -0.04 1.21 1.09 3i9yA1 ILE 99 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 3i9yA1 ILE 99 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.83 3i9yA1 LYS 100 H -0.01 0.54 -0.17 -0.55 8.42 8.22 3i9yA1 LYS 100 HA -0.00 0.02 0.44 -0.75 4.32 4.02 3i9yA1 LYS 100 HB2 -0.02 0.04 0.12 -0.04 1.87 1.97 3i9yA1 LYS 100 HB3 -0.03 0.09 0.14 -0.04 1.79 1.95 3i9yA1 LYS 100 HG2 -0.01 -0.02 -0.20 -0.04 1.46 1.19 3i9yA1 LYS 100 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 3i9yA1 LYS 100 HD2 -0.03 -0.00 -0.00 -0.04 1.69 1.62 3i9yA1 LYS 100 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.58 3i9yA1 LYS 100 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3i9yA1 LYS 100 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 3i9yA1 GLU 101 H -0.00 0.51 -0.10 -0.55 8.60 8.46 3i9yA1 GLU 101 HA 0.01 0.01 0.44 -0.75 4.29 3.99 3i9yA1 GLU 101 HB2 0.06 0.09 0.18 -0.04 2.09 2.38 3i9yA1 GLU 101 HB3 0.04 -0.03 -0.09 -0.04 1.99 1.86 3i9yA1 GLU 101 HG2 -0.00 0.14 0.13 -0.04 2.34 2.56 3i9yA1 GLU 101 HG3 0.05 -0.04 0.05 -0.04 2.34 2.35 3i9yA1 LEU 102 H 0.04 0.56 -0.20 -0.55 8.37 8.22 3i9yA1 LEU 102 HA 0.03 -0.02 0.37 -0.75 4.35 3.98 3i9yA1 LEU 102 HB2 0.04 0.12 0.15 -0.04 1.64 1.91 3i9yA1 LEU 102 HB3 0.02 0.10 0.09 -0.04 1.64 1.81 3i9yA1 LEU 102 HG 0.02 -0.01 -0.05 -0.04 1.64 1.55 3i9yA1 LEU 102 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 3i9yA1 LEU 102 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 3i9yA1 GLY 103 H 0.01 0.52 -0.14 -0.55 8.43 8.28 3i9yA1 GLY 103 HA2 0.01 0.05 0.44 -0.51 4.01 4.00 3i9yA1 GLY 103 HA3 0.01 0.00 0.27 -0.51 4.01 3.78 3i9yA1 GLY 104 H 0.01 0.45 -0.28 -0.55 8.43 8.07 3i9yA1 GLY 104 HA2 0.01 -0.00 0.47 -0.51 4.01 3.98 3i9yA1 GLY 104 HA3 0.01 0.04 0.33 -0.51 4.01 3.88 3i9yA1 GLU 105 H 0.02 0.30 -0.42 -0.55 8.60 7.96 3i9yA1 GLU 105 HA 0.03 0.08 0.62 -0.75 4.29 4.27 3i9yA1 GLU 105 HB2 0.03 0.11 0.09 -0.04 2.09 2.28 3i9yA1 GLU 105 HB3 0.03 -0.08 0.23 -0.04 1.99 2.13 3i9yA1 GLU 105 HG2 0.02 0.14 0.01 -0.04 2.34 2.47 3i9yA1 GLU 105 HG3 0.02 -0.09 0.01 -0.04 2.34 2.24 3i9yA1 SER 106 H 0.04 0.55 -0.48 -0.55 8.46 8.01 3i9yA1 SER 106 HA 0.08 0.22 0.99 -0.75 4.49 5.02 3i9yA1 SER 106 HB2 0.03 0.11 0.02 -0.04 3.95 4.07 3i9yA1 SER 106 HB3 0.01 0.09 0.03 -0.04 3.93 4.01 3i9yA1 PHE 107 H 0.14 0.03 0.20 -0.55 8.34 8.16 3i9yA1 PHE 107 HA 0.00 0.23 0.79 -0.75 4.62 4.88 3i9yA1 PHE 107 HB2 0.00 0.06 -0.00 -0.04 3.15 3.17 3i9yA1 PHE 107 HB3 0.00 0.03 0.09 -0.04 3.06 3.14 3i9yA1 PHE 107 HD2 0.00 0.03 0.03 -0.04 7.28 7.30 3i9yA1 PHE 107 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 3i9yA1 PHE 107 HZ 0.00 0.00 0.00 -0.04 7.32 7.29 3i9yA1 ASP 108 H -0.17 0.09 0.16 -0.55 8.40 7.93 3i9yA1 ASP 108 HA -0.91 0.08 0.46 -0.75 4.63 3.50 3i9yA1 ASP 108 HB2 -0.25 0.13 0.20 -0.04 2.71 2.76 3i9yA1 ASP 108 HB3 -0.15 0.04 0.26 -0.04 2.70 2.82 3i9yA1 SER 109 H -0.36 0.24 0.33 -0.55 8.46 8.13 3i9yA1 SER 109 HA -0.11 0.12 0.13 -0.75 4.49 3.88 3i9yA1 SER 109 HB2 -0.07 0.04 0.12 -0.04 3.95 4.00 3i9yA1 SER 109 HB3 -0.13 0.13 0.21 -0.04 3.93 4.10 3i9yA1 LYS 110 H -0.15 0.04 -0.37 -0.55 8.42 7.39 3i9yA1 LYS 110 HA -0.06 0.15 0.56 -0.75 4.32 4.21 3i9yA1 LYS 110 HB2 -0.06 0.03 0.06 -0.04 1.87 1.86 3i9yA1 LYS 110 HB3 -0.08 -0.02 0.12 -0.04 1.79 1.77 3i9yA1 LYS 110 HG2 -0.04 0.01 -0.12 -0.04 1.46 1.27 3i9yA1 LYS 110 HG3 -0.04 0.01 0.05 -0.04 1.46 1.45 3i9yA1 LYS 110 HD2 -0.03 0.02 -0.00 -0.04 1.69 1.63 3i9yA1 LYS 110 HD3 -0.03 0.02 -0.00 -0.04 1.68 1.64 3i9yA1 LYS 110 HE2 -0.03 0.00 0.01 -0.04 2.99 2.93 3i9yA1 LYS 110 HE3 -0.05 -0.04 0.02 -0.04 2.99 2.89 3i9yA1 LEU 111 H -0.09 0.10 -0.07 -0.55 8.37 7.76 3i9yA1 LEU 111 HA -0.04 0.07 0.33 -0.75 4.35 3.96 3i9yA1 LEU 111 HB2 -0.07 0.05 0.16 -0.04 1.64 1.73 3i9yA1 LEU 111 HB3 -0.03 0.05 -0.14 -0.04 1.64 1.47 3i9yA1 LEU 111 HG -0.04 -0.06 0.05 -0.04 1.64 1.55 3i9yA1 LEU 111 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.81 3i9yA1 LEU 111 HD23 -0.02 0.01 0.03 -0.04 0.89 0.86 3i9yA1 LEU 112 H -0.07 0.60 -0.11 -0.55 8.37 8.24 3i9yA1 LEU 112 HA -0.03 0.06 0.52 -0.75 4.35 4.15 3i9yA1 LEU 112 HB2 -0.05 0.03 -0.06 -0.04 1.64 1.51 3i9yA1 LEU 112 HB3 -0.03 -0.00 -0.06 -0.04 1.64 1.50 3i9yA1 LEU 112 HG -0.05 -0.05 -0.12 -0.04 1.64 1.39 3i9yA1 LEU 112 HD13 -0.03 0.03 -0.30 -0.04 0.93 0.58 3i9yA1 LEU 112 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 3i9yA1 ASP 113 H -0.04 0.43 -0.41 -0.55 8.40 7.83 3i9yA1 ASP 113 HA -0.03 0.07 0.66 -0.75 4.63 4.58 3i9yA1 ASP 113 HB2 -0.03 0.12 0.17 -0.04 2.71 2.92 3i9yA1 ASP 113 HB3 -0.03 -0.07 -0.02 -0.04 2.70 2.55 3i9yA1 ALA 114 H -0.03 0.49 -0.02 -0.55 8.40 8.29 3i9yA1 ALA 114 HA -0.02 0.03 0.54 -0.75 4.34 4.13 3i9yA1 ALA 114 HB3 -0.02 0.03 0.14 -0.04 1.41 1.51 3i9yA1 LEU 115 H -0.02 0.64 -0.08 -0.55 8.37 8.36 3i9yA1 LEU 115 HA -0.02 0.02 0.24 -0.75 4.35 3.83 3i9yA1 LEU 115 HB2 -0.01 0.05 0.07 -0.04 1.64 1.71 3i9yA1 LEU 115 HB3 -0.02 0.10 0.10 -0.04 1.64 1.78 3i9yA1 LEU 115 HG -0.01 -0.04 -0.21 -0.04 1.64 1.34 3i9yA1 LEU 115 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 3i9yA1 LEU 115 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 3i9yA1 GLU 116 H -0.02 0.40 -0.34 -0.55 8.60 8.09 3i9yA1 GLU 116 HA -0.02 0.01 0.35 -0.75 4.29 3.87 3i9yA1 GLU 116 HB2 -0.02 0.04 0.14 -0.04 2.09 2.21 3i9yA1 GLU 116 HB3 -0.02 0.14 0.22 -0.04 1.99 2.29 3i9yA1 GLU 116 HG2 -0.02 0.00 -0.00 -0.04 2.34 2.28 3i9yA1 GLU 116 HG3 -0.02 -0.03 -0.28 -0.04 2.34 1.97 3i9yA1 SER 117 H -0.02 0.54 -0.15 -0.55 8.46 8.28 3i9yA1 SER 117 HA -0.03 0.01 0.44 -0.75 4.49 4.16 3i9yA1 SER 117 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.93 3i9yA1 SER 117 HB3 -0.02 0.22 0.21 -0.04 3.93 4.30 3i9yA1 ASN 118 H -0.03 0.71 -0.10 -0.55 8.53 8.56 3i9yA1 ASN 118 HA -0.06 -0.01 0.36 -0.75 4.76 4.30 3i9yA1 ASN 118 HB2 -0.04 0.12 0.12 -0.04 2.88 3.04 3i9yA1 ASN 118 HB3 -0.06 -0.06 0.01 -0.04 2.79 2.63 3i9yA1 ASN 118 HD21 -0.02 -0.06 -0.11 -0.04 7.03 6.80 3i9yA1 ASN 118 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.64 3i9yA1 VAL 119 H -0.04 0.59 -0.19 -0.55 8.24 8.05 3i9yA1 VAL 119 HA -0.08 0.01 0.41 -0.75 4.13 3.71 3i9yA1 VAL 119 HB -0.03 0.14 0.17 -0.04 2.12 2.35 3i9yA1 VAL 119 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 3i9yA1 VAL 119 HG23 -0.02 0.05 0.00 -0.04 0.95 0.94 3i9yA1 GLN 120 H -0.04 0.56 -0.03 -0.55 8.47 8.42 3i9yA1 GLN 120 HA -0.03 0.01 0.48 -0.75 4.36 4.06 3i9yA1 GLN 120 HB2 -0.03 0.10 0.16 -0.04 2.15 2.35 3i9yA1 GLN 120 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.93 3i9yA1 GLN 120 HG2 -0.02 -0.06 0.05 -0.04 2.40 2.34 3i9yA1 GLN 120 HG3 -0.02 0.26 0.10 -0.04 2.39 2.69 3i9yA1 GLN 120 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 3i9yA1 GLN 120 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 3i9yA1 ASN 121 H -0.06 0.65 -0.17 -0.55 8.53 8.40 3i9yA1 ASN 121 HA -0.05 0.01 0.36 -0.75 4.76 4.33 3i9yA1 ASN 121 HB2 -0.08 0.14 0.14 -0.04 2.88 3.04 3i9yA1 ASN 121 HB3 -0.06 -0.06 0.01 -0.04 2.79 2.63 3i9yA1 ASN 121 HD21 -0.03 -0.06 -0.05 -0.04 7.03 6.85 3i9yA1 ASN 121 HD22 -0.04 -0.01 -0.03 -0.04 7.74 7.61 3i9yA1 VAL 122 H -0.14 0.48 -0.17 -0.55 8.24 7.86 3i9yA1 VAL 122 HA -0.23 0.01 0.46 -0.75 4.13 3.62 3i9yA1 VAL 122 HB -0.22 0.14 0.20 -0.04 2.12 2.19 3i9yA1 VAL 122 HG13 -0.36 -0.02 -0.11 -0.04 0.97 0.43 3i9yA1 VAL 122 HG23 -0.60 0.02 -0.03 -0.04 0.95 0.30 3i9yA1 ILE 123 H -0.07 0.67 -0.05 -0.55 8.25 8.24 3i9yA1 ILE 123 HA -0.01 -0.01 0.30 -0.75 4.18 3.71 3i9yA1 ILE 123 HB -0.02 0.06 0.16 -0.04 1.89 2.05 3i9yA1 ILE 123 HG12 -0.02 -0.07 0.03 -0.04 1.49 1.39 3i9yA1 ILE 123 HG13 -0.04 0.38 0.15 -0.04 1.21 1.66 3i9yA1 ILE 123 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 3i9yA1 ILE 123 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.75 3i9yA1 ASN 124 H -0.03 0.72 -0.08 -0.55 8.53 8.59 3i9yA1 ASN 124 HA 0.00 -0.02 0.42 -0.75 4.76 4.40 3i9yA1 ASN 124 HB2 -0.02 0.12 0.10 -0.04 2.88 3.04 3i9yA1 ASN 124 HB3 -0.01 -0.06 0.00 -0.04 2.79 2.68 3i9yA1 ASN 124 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.89 3i9yA1 ASN 124 HD22 -0.02 -0.01 -0.08 -0.04 7.74 7.59 3i9yA1 ASN 125 H -0.04 0.54 -0.24 -0.55 8.53 8.25 3i9yA1 ASN 125 HA -0.01 -0.01 0.48 -0.75 4.76 4.47 3i9yA1 ASN 125 HB2 -0.04 0.02 0.12 -0.04 2.88 2.94 3i9yA1 ASN 125 HB3 -0.05 0.14 0.24 -0.04 2.79 3.08 3i9yA1 ASN 125 HD21 0.01 0.27 0.08 -0.04 7.03 7.35 3i9yA1 ASN 125 HD22 -0.01 -0.04 0.05 -0.04 7.74 7.70 3i9yA1 LEU 126 H -0.00 0.68 -0.03 -0.55 8.37 8.47 3i9yA1 LEU 126 HA 0.04 0.03 0.29 -0.75 4.35 3.95 3i9yA1 LEU 126 HB2 0.05 0.10 0.10 -0.04 1.64 1.84 3i9yA1 LEU 126 HB3 0.07 -0.07 0.03 -0.04 1.64 1.64 3i9yA1 LEU 126 HG 0.03 0.13 0.08 -0.04 1.64 1.84 3i9yA1 LEU 126 HD13 0.14 -0.02 -0.06 -0.04 0.93 0.96 3i9yA1 LEU 126 HD23 0.15 -0.02 -0.03 -0.04 0.89 0.95 3i9yA1 ALA 127 H 0.02 0.44 -0.18 -0.55 8.40 8.14 3i9yA1 ALA 127 HA 0.04 0.03 0.29 -0.75 4.34 3.95 3i9yA1 ALA 127 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 3i9yA1 GLU 128 H 0.01 0.53 -0.18 -0.55 8.60 8.42 3i9yA1 GLU 128 HA 0.02 -0.00 0.38 -0.75 4.29 3.92 3i9yA1 GLU 128 HB2 0.01 0.05 0.15 -0.04 2.09 2.25 3i9yA1 GLU 128 HB3 0.01 0.12 0.20 -0.04 1.99 2.28 3i9yA1 GLU 128 HG2 0.01 -0.02 -0.15 -0.04 2.34 2.14 3i9yA1 GLU 128 HG3 0.01 -0.07 0.09 -0.04 2.34 2.32 3i9yA1 LEU 129 H 0.02 0.55 -0.13 -0.55 8.37 8.26 3i9yA1 LEU 129 HA 0.01 -0.01 0.37 -0.75 4.35 3.96 3i9yA1 LEU 129 HB2 0.02 0.13 0.11 -0.04 1.64 1.85 3i9yA1 LEU 129 HB3 0.03 0.11 0.04 -0.04 1.64 1.78 3i9yA1 LEU 129 HG 0.01 -0.05 -0.05 -0.04 1.64 1.51 3i9yA1 LEU 129 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 3i9yA1 LEU 129 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 3i9yA1 GLY 130 H 0.03 0.59 -0.20 -0.55 8.43 8.30 3i9yA1 GLY 130 HA2 0.01 -0.02 0.51 -0.51 4.01 4.00 3i9yA1 GLY 130 HA3 0.02 0.05 0.34 -0.51 4.01 3.91 3i9yA1 VAL 131 H 0.02 0.41 -0.23 -0.55 8.24 7.89 3i9yA1 VAL 131 HA 0.04 0.00 0.39 -0.75 4.13 3.81 3i9yA1 VAL 131 HB 0.02 0.18 0.21 -0.04 2.12 2.50 3i9yA1 VAL 131 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.85 3i9yA1 VAL 131 HG23 0.03 0.02 0.05 -0.04 0.95 1.01 3i9yA1 THR 132 H 0.02 0.60 0.01 -0.55 8.28 8.36 3i9yA1 THR 132 HA 0.02 -0.03 0.47 -0.75 4.39 4.10 3i9yA1 THR 132 HB 0.00 0.08 0.22 -0.04 4.32 4.59 3i9yA1 THR 132 HG23 -0.01 -0.00 -0.08 -0.04 1.22 1.09 3i9yA1 VAL 133 H -0.00 0.61 -0.12 -0.55 8.24 8.18 3i9yA1 VAL 133 HA -0.03 0.07 0.52 -0.75 4.13 3.93 3i9yA1 VAL 133 HB -0.02 0.08 0.12 -0.04 2.12 2.25 3i9yA1 VAL 133 HG13 -0.06 0.02 -0.05 -0.04 0.97 0.83 3i9yA1 VAL 133 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.88 3i9yA1 GLU 134 H -0.01 0.53 -0.15 -0.55 8.60 8.43 3i9yA1 GLU 134 HA -0.18 0.00 0.46 -0.75 4.29 3.82 3i9yA1 GLU 134 HB2 -0.00 0.01 0.11 -0.04 2.09 2.16 3i9yA1 GLU 134 HB3 0.06 0.14 0.17 -0.04 1.99 2.32 3i9yA1 GLU 134 HG2 0.32 -0.01 -0.24 -0.04 2.34 2.37 3i9yA1 GLU 134 HG3 -0.09 -0.09 0.05 -0.04 2.34 2.17 3i9yA1 ARG 135 H 0.05 0.60 -0.14 -0.55 8.46 8.41 3i9yA1 ARG 135 HA 0.28 -0.02 0.41 -0.75 4.34 4.26 3i9yA1 ARG 135 HB2 0.10 0.01 0.12 -0.04 1.90 2.09 3i9yA1 ARG 135 HB3 0.05 0.15 0.20 -0.04 1.80 2.17 3i9yA1 ARG 135 HG2 0.06 0.01 -0.19 -0.04 1.67 1.51 3i9yA1 ARG 135 HG3 0.12 -0.08 0.06 -0.04 1.67 1.73 3i9yA1 ARG 135 HD2 0.06 -0.01 -0.00 -0.04 3.22 3.22 3i9yA1 ARG 135 HD3 0.04 0.03 0.00 -0.04 3.22 3.25 3i9yA1 LYS 136 H -0.02 0.43 -0.35 -0.55 8.42 7.93 3i9yA1 LYS 136 HA -0.01 -0.03 0.23 -0.75 4.32 3.75 3i9yA1 LYS 136 HB2 -0.03 0.02 0.13 -0.04 1.87 1.95 3i9yA1 LYS 136 HB3 -0.06 0.18 0.25 -0.04 1.79 2.12 3i9yA1 LYS 136 HG2 -0.06 -0.01 -0.22 -0.04 1.46 1.13 3i9yA1 LYS 136 HG3 -0.03 -0.08 0.08 -0.04 1.46 1.39 3i9yA1 LYS 136 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 3i9yA1 LYS 136 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.62 3i9yA1 LYS 136 HE2 -0.05 -0.02 0.09 -0.04 2.99 2.97 3i9yA1 LYS 136 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.83 3i9yA1 LEU 137 H -0.22 0.42 -0.19 -0.55 8.37 7.84 3i9yA1 LEU 137 HA -0.17 0.09 0.28 -0.75 4.35 3.80 3i9yA1 LEU 137 HB2 -0.67 0.05 0.07 -0.04 1.64 1.05 3i9yA1 LEU 137 HB3 -0.42 -0.10 -0.00 -0.04 1.64 1.08 3i9yA1 LEU 137 HG -0.22 0.26 0.04 -0.04 1.64 1.67 3i9yA1 LEU 137 HD13 -0.24 -0.04 -0.30 -0.04 0.93 0.31 3i9yA1 LEU 137 HD23 -0.14 0.05 -0.13 -0.04 0.89 0.63 3i9yA1 TRP 138 H -0.35 0.48 -0.06 -0.55 7.97 7.49 3i9yA1 TRP 138 HA -0.01 0.02 0.55 -0.75 4.62 4.42 3i9yA1 TRP 138 HB2 -0.01 0.08 0.03 -0.04 3.23 3.29 3i9yA1 TRP 138 HB3 -0.01 -0.06 -0.06 -0.04 3.23 3.06 3i9yA1 TRP 138 HD1 -0.01 -0.00 -0.08 -0.04 7.22 7.08 3i9yA1 TRP 138 HE1 -0.01 -0.03 -0.04 -0.04 10.20 10.09 3i9yA1 TRP 138 HE3 -0.01 -0.02 0.06 -0.04 7.59 7.58 3i9yA1 TRP 138 HZ2 -0.01 -0.01 -0.00 -0.04 7.44 7.38 3i9yA1 TRP 138 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.08 3i9yA1 TRP 138 HH2 -0.01 -0.02 0.00 -0.04 7.19 7.12 3i9yA1 LEU 139 H 0.16 0.80 -0.01 -0.55 8.37 8.76 3i9yA1 LEU 139 HA 0.11 -0.02 0.55 -0.75 4.35 4.23 3i9yA1 LEU 139 HB2 0.04 0.17 0.12 -0.04 1.64 1.93 3i9yA1 LEU 139 HB3 0.04 -0.05 0.02 -0.04 1.64 1.61 3i9yA1 LEU 139 HG 0.10 0.26 0.05 -0.04 1.64 2.00 3i9yA1 LEU 139 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.74 3i9yA1 LEU 139 HD23 0.07 -0.03 0.02 -0.04 0.89 0.91 3i9yA1 ALA 140 H 0.01 0.45 -0.25 -0.55 8.40 8.06 3i9yA1 ALA 140 HA 0.00 0.03 0.17 -0.75 4.34 3.78 3i9yA1 ALA 140 HB3 -0.03 0.05 0.16 -0.04 1.41 1.55 3i9yA1 LYS 141 H 0.05 0.42 -0.14 -0.55 8.42 8.19 3i9yA1 LYS 141 HA 0.04 -0.01 0.56 -0.75 4.32 4.15 3i9yA1 LYS 141 HB2 0.10 0.07 0.22 -0.04 1.87 2.21 3i9yA1 LYS 141 HB3 0.25 0.21 0.25 -0.04 1.79 2.45 3i9yA1 LYS 141 HG2 0.28 -0.03 0.02 -0.04 1.46 1.69 3i9yA1 LYS 141 HG3 0.13 -0.03 -0.24 -0.04 1.46 1.28 3i9yA1 LYS 141 HD2 0.05 0.04 0.12 -0.04 1.69 1.86 3i9yA1 LYS 141 HD3 0.09 -0.03 0.05 -0.04 1.68 1.75 3i9yA1 LYS 141 HE2 0.05 -0.01 0.08 -0.04 2.99 3.07 3i9yA1 LYS 141 HE3 0.03 -0.08 0.29 -0.04 2.99 3.20 3i9yA1 GLU 142 H 0.11 0.60 -0.07 -0.55 8.60 8.69 3i9yA1 GLU 142 HA 0.05 -0.00 0.41 -0.75 4.29 3.99 3i9yA1 GLU 142 HB2 0.05 0.11 0.16 -0.04 2.09 2.36 3i9yA1 GLU 142 HB3 0.02 -0.07 -0.02 -0.04 1.99 1.88 3i9yA1 GLU 142 HG2 0.10 0.08 0.05 -0.04 2.34 2.53 3i9yA1 GLU 142 HG3 0.05 -0.03 0.01 -0.04 2.34 2.33 3i9yA1 ILE 143 H 0.01 0.66 -0.12 -0.55 8.25 8.26 3i9yA1 ILE 143 HA -0.05 -0.01 0.64 -0.75 4.18 4.01 3i9yA1 ILE 143 HB -0.02 0.15 0.14 -0.04 1.89 2.12 3i9yA1 ILE 143 HG12 -0.06 -0.05 -0.01 -0.04 1.49 1.33 3i9yA1 ILE 143 HG13 -0.01 -0.05 0.02 -0.04 1.21 1.12 3i9yA1 ILE 143 HG23 -0.07 -0.01 -0.11 -0.04 0.93 0.70 3i9yA1 ILE 143 HD13 -0.00 0.03 -0.20 -0.04 0.88 0.66 3i9yA1 ASP 144 H -0.00 0.71 0.09 -0.55 8.40 8.65 3i9yA1 ASP 144 HA -0.03 0.02 0.50 -0.75 4.63 4.37 3i9yA1 ASP 144 HB2 0.00 0.04 0.17 -0.04 2.71 2.87 3i9yA1 ASP 144 HB3 -0.01 -0.07 0.07 -0.04 2.70 2.65 3i9yA1 THR 145 H 0.01 0.61 -0.12 -0.55 8.28 8.23 3i9yA1 THR 145 HA 0.00 -0.01 0.44 -0.75 4.39 4.07 3i9yA1 THR 145 HB 0.01 0.10 0.16 -0.04 4.32 4.56 3i9yA1 THR 145 HG23 0.01 -0.03 0.00 -0.04 1.22 1.17 3i9yA1 ARG 146 H -0.02 0.53 -0.19 -0.55 8.46 8.23 3i9yA1 ARG 146 HA -0.02 -0.00 0.44 -0.75 4.34 4.00 3i9yA1 ARG 146 HB2 -0.05 0.19 0.27 -0.04 1.90 2.27 3i9yA1 ARG 146 HB3 -0.08 -0.04 0.06 -0.04 1.80 1.70 3i9yA1 ARG 146 HG2 -0.03 -0.06 0.06 -0.04 1.67 1.60 3i9yA1 ARG 146 HG3 -0.02 -0.06 0.04 -0.04 1.67 1.59 3i9yA1 ARG 146 HD2 -0.02 0.64 0.06 -0.04 3.22 3.86 3i9yA1 ARG 146 HD3 -0.04 -0.11 -0.04 -0.04 3.22 2.99 3i9yA1 VAL 147 H -0.05 0.56 -0.14 -0.55 8.24 8.06 3i9yA1 VAL 147 HA -0.07 0.01 0.43 -0.75 4.13 3.75 3i9yA1 VAL 147 HB -0.05 0.10 0.19 -0.04 2.12 2.32 3i9yA1 VAL 147 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 3i9yA1 VAL 147 HG23 -0.11 0.04 0.02 -0.04 0.95 0.86 3i9yA1 GLU 148 H -0.02 0.58 -0.11 -0.55 8.60 8.50 3i9yA1 GLU 148 HA -0.00 -0.02 0.20 -0.75 4.29 3.72 3i9yA1 GLU 148 HB2 -0.01 0.02 0.14 -0.04 2.09 2.21 3i9yA1 GLU 148 HB3 -0.00 0.13 0.22 -0.04 1.99 2.30 3i9yA1 GLU 148 HG2 0.00 -0.00 0.02 -0.04 2.34 2.32 3i9yA1 GLU 148 HG3 0.00 -0.02 -0.10 -0.04 2.34 2.19 3i9yA1 GLU 149 H -0.01 0.56 -0.06 -0.55 8.60 8.54 3i9yA1 GLU 149 HA 0.01 -0.02 0.35 -0.75 4.29 3.87 3i9yA1 GLU 149 HB2 0.00 0.14 0.08 -0.04 2.09 2.27 3i9yA1 GLU 149 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 3i9yA1 GLU 149 HG2 0.01 -0.07 0.06 -0.04 2.34 2.29 3i9yA1 GLU 149 HG3 -0.00 0.28 0.15 -0.04 2.34 2.73 3i9yA1 MET 150 H -0.00 0.57 -0.24 -0.55 8.47 8.26 3i9yA1 MET 150 HA 0.04 -0.01 0.56 -0.75 4.52 4.36 3i9yA1 MET 150 HB2 -0.01 0.12 0.19 -0.04 2.15 2.40 3i9yA1 MET 150 HB3 0.06 -0.09 0.02 -0.04 2.03 1.98 3i9yA1 MET 150 HG2 0.04 -0.06 0.07 -0.04 2.63 2.63 3i9yA1 MET 150 HG3 -0.02 0.21 0.12 -0.04 2.56 2.84 3i9yA1 MET 150 HE3 -0.13 0.02 -0.07 -0.04 2.10 1.88 3i9yA1 ARG 151 H 0.01 0.73 0.03 -0.55 8.46 8.67 3i9yA1 ARG 151 HA 0.04 0.02 0.52 -0.75 4.34 4.16 3i9yA1 ARG 151 HB2 0.00 0.02 0.07 -0.04 1.90 1.96 3i9yA1 ARG 151 HB3 0.01 0.08 0.12 -0.04 1.80 1.97 3i9yA1 ARG 151 HG2 0.01 -0.05 -0.15 -0.04 1.67 1.45 3i9yA1 ARG 151 HG3 0.00 -0.02 0.04 -0.04 1.67 1.65 3i9yA1 ARG 151 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 3i9yA1 ARG 151 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.17 3i9yA1 LEU 152 H 0.02 0.58 -0.02 -0.55 8.37 8.40 3i9yA1 LEU 152 HA 0.03 0.02 0.41 -0.75 4.35 4.05 3i9yA1 LEU 152 HB2 0.02 0.11 0.10 -0.04 1.64 1.83 3i9yA1 LEU 152 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.53 3i9yA1 LEU 152 HG 0.01 0.13 0.11 -0.04 1.64 1.85 3i9yA1 LEU 152 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3i9yA1 LEU 152 HD23 0.02 -0.02 0.02 -0.04 0.89 0.86 3i9yA1 LEU 153 H 0.03 0.57 -0.08 -0.55 8.37 8.34 3i9yA1 LEU 153 HA 0.03 0.01 0.59 -0.75 4.35 4.22 3i9yA1 LEU 153 HB2 0.05 0.10 0.13 -0.04 1.64 1.88 3i9yA1 LEU 153 HB3 0.04 -0.04 -0.01 -0.04 1.64 1.60 3i9yA1 LEU 153 HG 0.03 0.08 0.12 -0.04 1.64 1.82 3i9yA1 LEU 153 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.81 3i9yA1 LEU 153 HD23 0.03 -0.02 0.05 -0.04 0.89 0.90 3i9yA1 SER 154 H 0.06 0.59 -0.17 -0.55 8.46 8.39 3i9yA1 SER 154 HA 0.06 0.00 0.50 -0.75 4.49 4.29 3i9yA1 SER 154 HB2 0.08 0.10 0.19 -0.04 3.95 4.28 3i9yA1 SER 154 HB3 0.12 -0.06 -0.04 -0.04 3.93 3.91 3i9yA1 GLU 155 H 0.07 0.57 -0.10 -0.55 8.60 8.59 3i9yA1 GLU 155 HA 0.15 0.03 0.57 -0.75 4.29 4.29 3i9yA1 GLU 155 HB2 0.08 -0.04 0.07 -0.04 2.09 2.15 3i9yA1 GLU 155 HB3 0.06 0.20 0.17 -0.04 1.99 2.37 3i9yA1 GLU 155 HG2 0.05 0.06 -0.70 -0.04 2.34 1.70 3i9yA1 GLU 155 HG3 0.05 -0.05 -0.11 -0.04 2.34 2.18 3i9yA1 GLU 156 H 0.04 0.55 -0.14 -0.55 8.60 8.51 3i9yA1 GLU 156 HA 0.03 0.02 0.59 -0.75 4.29 4.17 3i9yA1 GLU 156 HB2 0.03 0.16 0.22 -0.04 2.09 2.46 3i9yA1 GLU 156 HB3 0.03 0.12 0.14 -0.04 1.99 2.23 3i9yA1 GLU 156 HG2 0.02 -0.02 -0.11 -0.04 2.34 2.18 3i9yA1 GLU 156 HG3 0.02 -0.04 0.08 -0.04 2.34 2.36 3i9yA1 LEU 157 H 0.03 0.59 -0.16 -0.55 8.37 8.28 3i9yA1 LEU 157 HA 0.01 -0.01 0.46 -0.75 4.35 4.05 3i9yA1 LEU 157 HB2 0.02 0.06 0.15 -0.04 1.64 1.83 3i9yA1 LEU 157 HB3 0.01 0.15 0.20 -0.04 1.64 1.96 3i9yA1 LEU 157 HG -0.03 -0.01 -0.15 -0.04 1.64 1.42 3i9yA1 LEU 157 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 3i9yA1 LEU 157 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 3i9yA1 GLU 158 H 0.04 0.56 -0.17 -0.55 8.60 8.48 3i9yA1 GLU 158 HA -0.07 0.01 0.25 -0.75 4.29 3.74 3i9yA1 GLU 158 HB2 -0.12 0.01 0.13 -0.04 2.09 2.07 3i9yA1 GLU 158 HB3 0.10 0.05 0.19 -0.04 1.99 2.28 3i9yA1 GLU 158 HG2 -0.31 -0.07 0.10 -0.04 2.34 2.02 3i9yA1 GLU 158 HG3 -1.15 -0.01 0.02 -0.04 2.34 1.16 3i9yA1 GLN 159 H 0.04 0.57 -0.18 -0.55 8.47 8.36 3i9yA1 GLN 159 HA 0.03 -0.01 0.48 -0.75 4.36 4.11 3i9yA1 GLN 159 HB2 0.03 0.11 0.13 -0.04 2.15 2.38 3i9yA1 GLN 159 HB3 0.03 -0.06 0.01 -0.04 2.02 1.95 3i9yA1 GLN 159 HG2 0.07 -0.05 0.04 -0.04 2.40 2.42 3i9yA1 GLN 159 HG3 0.05 0.01 0.01 -0.04 2.39 2.43 3i9yA1 GLN 159 HE21 0.03 -0.04 0.00 -0.04 6.97 6.92 3i9yA1 GLN 159 HE22 0.03 0.02 -0.00 -0.04 7.69 7.69 3i9yA1 LEU 160 H 0.01 0.46 -0.21 -0.55 8.37 8.08 3i9yA1 LEU 160 HA 0.00 -0.01 0.54 -0.75 4.35 4.13 3i9yA1 LEU 160 HB2 -0.00 0.15 0.02 -0.04 1.64 1.76 3i9yA1 LEU 160 HB3 -0.00 -0.11 0.04 -0.04 1.64 1.53 3i9yA1 LEU 160 HG 0.01 0.21 0.08 -0.04 1.64 1.91 3i9yA1 LEU 160 HD13 0.00 -0.03 -0.11 -0.04 0.93 0.75 3i9yA1 LEU 160 HD23 0.01 -0.03 0.05 -0.04 0.89 0.87 3i9yA1 THR 161 H -0.01 0.45 -0.38 -0.55 8.28 7.79 3i9yA1 THR 161 HA -0.01 0.05 0.69 -0.75 4.39 4.36 3i9yA1 THR 161 HB -0.02 -0.11 0.15 -0.04 4.32 4.29 3i9yA1 THR 161 HG23 -0.03 0.02 -0.05 -0.04 1.22 1.12 3i9yA1 ARG 162 H -0.00 0.43 -0.47 -0.55 8.46 7.87 3i9yA1 ARG 162 HA -0.03 0.01 0.73 -0.75 4.34 4.30 3i9yA1 ARG 162 HB2 0.00 0.15 0.12 -0.04 1.90 2.13 3i9yA1 ARG 162 HB3 -0.00 -0.01 0.02 -0.04 1.80 1.77 3i9yA1 ARG 162 HG2 -0.01 -0.08 0.01 -0.04 1.67 1.54 3i9yA1 ARG 162 HG3 -0.00 0.09 -0.01 -0.04 1.67 1.71 3i9yA1 ARG 162 HD2 0.02 0.07 0.09 -0.04 3.22 3.36 3i9yA1 ARG 162 HD3 0.02 -0.05 0.01 -0.04 3.22 3.17 3i9yA1 THR 163 H -0.01 0.05 0.08 -0.55 8.28 7.84 3i9yA1 THR 163 HA -0.01 0.22 0.50 -0.75 4.39 4.35 3i9yA1 THR 163 HB -0.01 0.05 0.04 -0.04 4.32 4.36 3i9yA1 THR 163 HG23 -0.01 -0.00 0.11 -0.04 1.22 1.28 3i9yA1 LEU 203 HA -0.01 0.05 0.28 -0.75 4.35 3.91 3i9yA1 LEU 203 HB2 -0.01 0.00 0.12 -0.04 1.64 1.72 3i9yA1 LEU 203 HB3 -0.01 0.02 -0.09 -0.04 1.64 1.53 3i9yA1 LEU 203 HG -0.01 0.02 0.06 -0.04 1.64 1.67 3i9yA1 LEU 203 HD13 -0.01 0.01 0.01 -0.04 0.93 0.91 3i9yA1 LEU 203 HD23 -0.01 0.00 0.04 -0.04 0.89 0.88 3i9yA1 ASP 204 H -0.00 0.25 0.16 -0.55 8.40 8.27 3i9yA1 ASP 204 HA -0.00 0.09 0.81 -0.75 4.63 4.77 3i9yA1 ASP 204 HB2 -0.00 0.05 0.11 -0.04 2.71 2.83 3i9yA1 ASP 204 HB3 -0.00 0.03 0.16 -0.04 2.70 2.84 3i9yA1 LEU 205 H -0.00 0.25 -0.09 -0.55 8.37 7.97 3i9yA1 LEU 205 HA -0.00 0.14 0.48 -0.75 4.35 4.21 3i9yA1 LEU 205 HB2 -0.00 0.03 0.12 -0.04 1.64 1.74 3i9yA1 LEU 205 HB3 -0.00 0.05 0.04 -0.04 1.64 1.68 3i9yA1 LEU 205 HG -0.00 0.02 -0.09 -0.04 1.64 1.53 3i9yA1 LEU 205 HD13 -0.00 0.00 0.10 -0.04 0.93 0.99 3i9yA1 LEU 205 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 3i9yA1 THR 206 H -0.00 0.16 -0.37 -0.55 8.28 7.52 3i9yA1 THR 206 HA -0.00 0.11 0.31 -0.75 4.39 4.05 3i9yA1 THR 206 HB -0.01 0.22 0.20 -0.04 4.32 4.69 3i9yA1 THR 206 HG23 -0.02 -0.00 -0.12 -0.04 1.22 1.03 3i9yA1 GLU 207 H -0.00 0.25 -0.05 -0.55 8.60 8.25 3i9yA1 GLU 207 HA 0.04 0.07 0.48 -0.75 4.29 4.12 3i9yA1 GLU 207 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 3i9yA1 GLU 207 HB3 -0.01 0.03 0.16 -0.04 1.99 2.13 3i9yA1 GLU 207 HG2 0.01 0.10 -0.09 -0.04 2.34 2.33 3i9yA1 GLU 207 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 3i9yA1 ARG 208 H 0.01 0.20 -0.68 -0.55 8.46 7.44 3i9yA1 ARG 208 HA 0.01 0.03 0.38 -0.75 4.34 4.02 3i9yA1 ARG 208 HB2 0.00 0.28 0.19 -0.04 1.90 2.33 3i9yA1 ARG 208 HB3 0.00 0.14 0.06 -0.04 1.80 1.97 3i9yA1 ARG 208 HG2 -0.00 0.04 -0.06 -0.04 1.67 1.61 3i9yA1 ARG 208 HG3 -0.00 -0.05 0.03 -0.04 1.67 1.61 3i9yA1 ARG 208 HD2 -0.00 -0.05 0.00 -0.04 3.22 3.14 3i9yA1 ARG 208 HD3 -0.00 0.05 0.01 -0.04 3.22 3.23 3i9yA1 LEU 209 H 0.01 0.50 -0.00 -0.55 8.37 8.34 3i9yA1 LEU 209 HA -0.01 0.05 0.50 -0.75 4.35 4.14 3i9yA1 LEU 209 HB2 0.00 0.01 0.21 -0.04 1.64 1.82 3i9yA1 LEU 209 HB3 -0.01 0.19 0.14 -0.04 1.64 1.92 3i9yA1 LEU 209 HG -0.00 0.14 0.07 -0.04 1.64 1.80 3i9yA1 LEU 209 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.67 3i9yA1 LEU 209 HD23 -0.01 -0.00 0.04 -0.04 0.89 0.87 3i9yA1 HIS 210 H 0.09 0.40 -0.21 -0.55 8.41 8.15 3i9yA1 HIS 210 HA -0.09 0.04 0.12 -0.75 4.63 3.95 3i9yA1 HIS 210 HB2 -0.06 0.04 0.10 -0.04 3.26 3.30 3i9yA1 HIS 210 HB3 -0.02 0.09 0.13 -0.04 3.20 3.36 3i9yA1 HIS 210 HD2 0.03 0.01 -0.12 -0.04 6.97 6.85 3i9yA1 HIS 210 HE1 -0.04 0.00 -0.01 -0.04 7.75 7.66 3i9yA1 GLU 211 H 0.06 0.45 -0.23 -0.55 8.60 8.33 3i9yA1 GLU 211 HA -0.01 -0.02 0.42 -0.75 4.29 3.93 3i9yA1 GLU 211 HB2 0.04 -0.04 0.11 -0.04 2.09 2.16 3i9yA1 GLU 211 HB3 0.02 0.17 0.23 -0.04 1.99 2.38 3i9yA1 GLU 211 HG2 -0.02 0.01 -0.40 -0.04 2.34 1.89 3i9yA1 GLU 211 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.22 3i9yA1 LEU 212 H -0.02 0.49 -0.15 -0.55 8.37 8.14 3i9yA1 LEU 212 HA -0.06 -0.03 0.40 -0.75 4.35 3.91 3i9yA1 LEU 212 HB2 -0.03 0.21 0.20 -0.04 1.64 1.98 3i9yA1 LEU 212 HB3 -0.05 -0.03 -0.05 -0.04 1.64 1.47 3i9yA1 LEU 212 HG -0.02 0.01 0.05 -0.04 1.64 1.63 3i9yA1 LEU 212 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.77 3i9yA1 LEU 212 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.76 3i9yA1 HIS 213 H -0.04 0.58 -0.23 -0.55 8.41 8.17 3i9yA1 HIS 213 HA -0.35 0.00 0.49 -0.75 4.63 4.02 3i9yA1 HIS 213 HB2 -0.27 0.04 0.08 -0.04 3.26 3.07 3i9yA1 HIS 213 HB3 -0.30 0.12 0.16 -0.04 3.20 3.14 3i9yA1 HIS 213 HD2 -0.84 0.19 0.10 -0.04 6.97 6.37 3i9yA1 HIS 213 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.64 3i9yA1 LEU 214 H -0.22 0.63 0.00 -0.55 8.37 8.23 3i9yA1 LEU 214 HA -0.54 0.01 0.32 -0.75 4.35 3.39 3i9yA1 LEU 214 HB2 -0.10 0.10 0.15 -0.04 1.64 1.75 3i9yA1 LEU 214 HB3 -0.07 -0.08 -0.02 -0.04 1.64 1.44 3i9yA1 LEU 214 HG -0.24 0.12 0.08 -0.04 1.64 1.56 3i9yA1 LEU 214 HD13 0.11 -0.02 -0.01 -0.04 0.93 0.97 3i9yA1 LEU 214 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.84 3i9yA1 LEU 215 H -0.13 0.70 -0.10 -0.55 8.37 8.29 3i9yA1 LEU 215 HA -0.06 -0.04 0.48 -0.75 4.35 3.98 3i9yA1 LEU 215 HB2 -0.06 0.01 0.07 -0.04 1.64 1.63 3i9yA1 LEU 215 HB3 -0.08 0.09 0.11 -0.04 1.64 1.72 3i9yA1 LEU 215 HG -0.08 0.00 -0.07 -0.04 1.64 1.45 3i9yA1 LEU 215 HD13 -0.06 -0.03 0.04 -0.04 0.93 0.84 3i9yA1 LEU 215 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.78 3i9yA1 ALA 216 H -0.17 0.64 -0.17 -0.55 8.40 8.15 3i9yA1 ALA 216 HA -0.04 -0.02 0.41 -0.75 4.34 3.94 3i9yA1 ALA 216 HB3 -0.11 0.05 0.12 -0.04 1.41 1.43 3i9yA1 PHE 217 H -0.16 0.45 -0.18 -0.55 8.34 7.90 3i9yA1 PHE 217 HA -0.07 0.00 0.26 -0.75 4.62 4.06 3i9yA1 PHE 217 HB2 -0.19 0.13 0.18 -0.04 3.15 3.22 3i9yA1 PHE 217 HB3 -0.09 -0.08 0.02 -0.04 3.06 2.86 3i9yA1 PHE 217 HD2 -0.15 -0.04 -0.10 -0.04 7.28 6.95 3i9yA1 PHE 217 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.31 3i9yA1 PHE 217 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.29 3i9yA1 LYS 218 H 0.04 0.58 -0.07 -0.55 8.42 8.41 3i9yA1 LYS 218 HA 0.06 0.02 0.37 -0.75 4.32 4.02 3i9yA1 LYS 218 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 3i9yA1 LYS 218 HB3 -0.00 0.07 0.07 -0.04 1.79 1.88 3i9yA1 LYS 218 HG2 0.02 -0.01 0.01 -0.04 1.46 1.45 3i9yA1 LYS 218 HG3 0.02 -0.00 -0.08 -0.04 1.46 1.35 3i9yA1 LYS 218 HD2 0.07 -0.14 0.20 -0.04 1.69 1.78 3i9yA1 LYS 218 HD3 0.05 0.02 0.16 -0.04 1.68 1.87 3i9yA1 LYS 218 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 3i9yA1 LYS 218 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 3i9yA1 MET 219 H 0.01 0.63 -0.14 -0.55 8.47 8.42 3i9yA1 MET 219 HA 0.07 -0.03 0.44 -0.75 4.52 4.24 3i9yA1 MET 219 HB2 -0.03 0.13 0.18 -0.04 2.15 2.39 3i9yA1 MET 219 HB3 -0.14 -0.04 0.04 -0.04 2.03 1.85 3i9yA1 MET 219 HG2 -0.33 -0.06 0.04 -0.04 2.63 2.24 3i9yA1 MET 219 HG3 -0.12 0.06 0.04 -0.04 2.56 2.50 3i9yA1 MET 219 HE3 -0.64 -0.02 -0.02 -0.04 2.10 1.37 3i9yA1 LEU 220 H 0.11 0.50 -0.17 -0.55 8.37 8.26 3i9yA1 LEU 220 HA 0.14 0.00 0.44 -0.75 4.35 4.18 3i9yA1 LEU 220 HB2 0.11 0.15 0.17 -0.04 1.64 2.04 3i9yA1 LEU 220 HB3 0.05 0.08 0.09 -0.04 1.64 1.81 3i9yA1 LEU 220 HG 0.07 0.02 0.07 -0.04 1.64 1.77 3i9yA1 LEU 220 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 3i9yA1 LEU 220 HD23 0.04 -0.03 0.04 -0.04 0.89 0.90 3i9yA1 ASN 221 H 0.07 0.60 -0.11 -0.55 8.53 8.54 3i9yA1 ASN 221 HA 0.02 -0.01 0.40 -0.75 4.76 4.41 3i9yA1 ASN 221 HB2 0.05 0.10 0.16 -0.04 2.88 3.15 3i9yA1 ASN 221 HB3 0.03 -0.07 -0.01 -0.04 2.79 2.70 3i9yA1 ASN 221 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.90 3i9yA1 ASN 221 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.67 3i9yA1 GLN 222 H 0.12 0.53 -0.22 -0.55 8.47 8.35 3i9yA1 GLN 222 HA 0.11 -0.02 0.41 -0.75 4.36 4.10 3i9yA1 GLN 222 HB2 0.37 0.18 0.18 -0.04 2.15 2.84 3i9yA1 GLN 222 HB3 0.29 -0.08 -0.00 -0.04 2.02 2.19 3i9yA1 GLN 222 HG2 0.10 -0.08 0.03 -0.04 2.40 2.41 3i9yA1 GLN 222 HG3 0.10 0.25 0.09 -0.04 2.39 2.80 3i9yA1 GLN 222 HE21 0.04 0.03 -0.29 -0.04 6.97 6.70 3i9yA1 GLN 222 HE22 0.06 -0.03 -0.05 -0.04 7.69 7.62 3i9yA1 ILE 223 H 0.19 0.53 -0.08 -0.55 8.25 8.34 3i9yA1 ILE 223 HA -0.05 -0.02 0.39 -0.75 4.18 3.74 3i9yA1 ILE 223 HB 0.05 0.11 0.18 -0.04 1.89 2.19 3i9yA1 ILE 223 HG12 -0.34 -0.07 0.02 -0.04 1.49 1.05 3i9yA1 ILE 223 HG13 0.26 0.12 0.08 -0.04 1.21 1.63 3i9yA1 ILE 223 HG23 -0.16 -0.02 -0.06 -0.04 0.93 0.65 3i9yA1 ILE 223 HD13 0.06 -0.00 -0.03 -0.04 0.88 0.86 3i9yA1 GLU 224 H 0.03 0.65 -0.05 -0.55 8.60 8.69 3i9yA1 GLU 224 HA -0.02 -0.03 0.32 -0.75 4.29 3.82 3i9yA1 GLU 224 HB2 0.01 0.09 0.13 -0.04 2.09 2.28 3i9yA1 GLU 224 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.90 3i9yA1 GLU 224 HG2 0.01 0.10 0.11 -0.04 2.34 2.51 3i9yA1 GLU 224 HG3 -0.01 -0.04 -0.02 -0.04 2.34 2.23 3i9yA1 GLU 225 H 0.04 0.55 -0.26 -0.55 8.60 8.38 3i9yA1 GLU 225 HA 0.02 0.02 0.27 -0.75 4.29 3.84 3i9yA1 GLU 225 HB2 0.03 0.01 0.07 -0.04 2.09 2.16 3i9yA1 GLU 225 HB3 0.06 0.09 0.16 -0.04 1.99 2.25 3i9yA1 GLU 225 HG2 0.04 -0.02 -0.49 -0.04 2.34 1.84 3i9yA1 GLU 225 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.28 3i9yA1 ALA 226 H 0.06 0.72 0.02 -0.55 8.40 8.65 3i9yA1 ALA 226 HA 0.07 -0.07 0.45 -0.75 4.34 4.04 3i9yA1 ALA 226 HB3 0.11 0.00 0.14 -0.04 1.41 1.62 3i9yA1 ARG 227 H -0.03 0.41 -0.30 -0.55 8.46 7.99 3i9yA1 ARG 227 HA -0.03 0.03 0.09 -0.75 4.34 3.67 3i9yA1 ARG 227 HB2 -0.04 -0.05 0.11 -0.04 1.90 1.87 3i9yA1 ARG 227 HB3 -0.08 -0.02 0.05 -0.04 1.80 1.70 3i9yA1 ARG 227 HG2 -0.02 0.22 -0.01 -0.04 1.67 1.81 3i9yA1 ARG 227 HG3 -0.02 -0.05 -0.17 -0.04 1.67 1.39 3i9yA1 ARG 227 HD2 -0.06 -0.02 -0.02 -0.04 3.22 3.08 3i9yA1 ARG 227 HD3 -0.03 0.03 0.06 -0.04 3.22 3.24 3i9yA1 THR 228 H 0.01 0.50 -0.60 -0.55 8.28 7.65 3i9yA1 THR 228 HA 0.00 0.18 0.91 -0.75 4.39 4.73 3i9yA1 THR 228 HB 0.01 -0.10 0.15 -0.04 4.32 4.34 3i9yA1 THR 228 HG23 -0.00 0.03 -0.00 -0.04 1.22 1.21 3i9yA1 LEU 229 H 0.02 0.42 -0.01 -0.55 8.37 8.26 3i9yA1 LEU 229 HA 0.03 0.03 0.44 -0.75 4.35 4.09 3i9yA1 LEU 229 HB2 0.03 0.09 0.12 -0.04 1.64 1.84 3i9yA1 LEU 229 HB3 0.03 -0.26 0.09 -0.04 1.64 1.45 3i9yA1 LEU 229 HG 0.04 0.23 0.05 -0.04 1.64 1.92 3i9yA1 LEU 229 HD13 0.04 -0.06 -0.18 -0.04 0.93 0.69 3i9yA1 LEU 229 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 3i9yA1 THR 230 H 0.05 0.09 0.21 -0.55 8.28 8.08 3i9yA1 THR 230 HA 0.13 0.29 0.88 -0.75 4.39 4.95 3i9yA1 THR 230 HB 0.09 -0.02 0.19 -0.04 4.32 4.54 3i9yA1 THR 230 HG23 0.04 0.05 -0.03 -0.04 1.22 1.23 3i9yA1 ASN 231 H 0.04 0.11 0.02 -0.55 8.53 8.14 3i9yA1 ASN 231 HA 0.08 0.30 1.08 -0.75 4.76 5.47 3i9yA1 ASN 231 HB2 0.03 0.11 -0.01 -0.04 2.88 2.97 3i9yA1 ASN 231 HB3 0.00 -0.03 0.14 -0.04 2.79 2.86 3i9yA1 ASN 231 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 3i9yA1 ASN 231 HD22 0.02 0.10 0.02 -0.04 7.74 7.84 3i9yA1 VAL 232 H -0.31 0.23 0.16 -0.55 8.24 7.78 3i9yA1 VAL 232 HA -0.38 0.14 0.01 -0.75 4.13 3.15 3i9yA1 VAL 232 HB -1.90 0.08 0.09 -0.04 2.12 0.35 3i9yA1 VAL 232 HG13 -0.22 0.01 -0.04 -0.04 0.97 0.67 3i9yA1 VAL 232 HG23 -0.37 0.02 0.02 -0.04 0.95 0.58 3i9yA1 ASP 233 H -0.11 0.11 -0.03 -0.55 8.40 7.82 3i9yA1 ASP 233 HA -0.07 0.13 0.56 -0.75 4.63 4.50 3i9yA1 ASP 233 HB2 -0.03 -0.01 0.02 -0.04 2.71 2.64 3i9yA1 ASP 233 HB3 -0.03 0.06 0.01 -0.04 2.70 2.70 3i9yA1 ARG 234 H -0.05 0.10 -0.20 -0.55 8.46 7.76 3i9yA1 ARG 234 HA -0.01 0.07 0.57 -0.75 4.34 4.21 3i9yA1 ARG 234 HB2 -0.01 0.03 0.15 -0.04 1.90 2.02 3i9yA1 ARG 234 HB3 0.00 0.06 -0.04 -0.04 1.80 1.79 3i9yA1 ARG 234 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 3i9yA1 ARG 234 HG3 0.01 0.04 0.03 -0.04 1.67 1.70 3i9yA1 ARG 234 HD2 -0.00 -0.05 0.18 -0.04 3.22 3.31 3i9yA1 ARG 234 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 3i9yA1 ILE 235 H -0.05 0.33 -0.17 -0.55 8.25 7.81 3i9yA1 ILE 235 HA 0.06 0.07 0.42 -0.75 4.18 3.97 3i9yA1 ILE 235 HB -0.06 0.07 0.09 -0.04 1.89 1.95 3i9yA1 ILE 235 HG12 0.04 0.11 0.03 -0.04 1.49 1.63 3i9yA1 ILE 235 HG13 -0.01 -0.04 -0.02 -0.04 1.21 1.09 3i9yA1 ILE 235 HG23 0.10 -0.01 -0.12 -0.04 0.93 0.85 3i9yA1 ILE 235 HD13 -0.03 0.02 -0.21 -0.04 0.88 0.62 3i9yA1 GLN 236 H -0.05 0.41 -0.16 -0.55 8.47 8.13 3i9yA1 GLN 236 HA -0.05 0.04 0.33 -0.75 4.36 3.92 3i9yA1 GLN 236 HB2 -0.05 0.06 0.11 -0.04 2.15 2.23 3i9yA1 GLN 236 HB3 -0.04 -0.03 0.02 -0.04 2.02 1.93 3i9yA1 GLN 236 HG2 -0.04 -0.04 0.02 -0.04 2.40 2.31 3i9yA1 GLN 236 HG3 -0.07 0.40 0.21 -0.04 2.39 2.88 3i9yA1 GLN 236 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.90 3i9yA1 GLN 236 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 3i9yA1 GLN 237 H -0.04 0.46 -0.20 -0.55 8.47 8.15 3i9yA1 GLN 237 HA -0.04 0.02 0.65 -0.75 4.36 4.24 3i9yA1 GLN 237 HB2 -0.03 0.22 0.24 -0.04 2.15 2.54 3i9yA1 GLN 237 HB3 -0.02 0.11 0.12 -0.04 2.02 2.19 3i9yA1 GLN 237 HG2 -0.02 -0.02 0.01 -0.04 2.40 2.33 3i9yA1 GLN 237 HG3 -0.02 -0.03 0.10 -0.04 2.39 2.40 3i9yA1 GLN 237 HE21 -0.01 -0.06 -0.07 -0.04 6.97 6.78 3i9yA1 GLN 237 HE22 -0.02 -0.00 -0.00 -0.04 7.69 7.62 3i9yA1 ILE 238 H -0.02 0.56 -0.10 -0.55 8.25 8.14 3i9yA1 ILE 238 HA 0.00 0.01 0.40 -0.75 4.18 3.84 3i9yA1 ILE 238 HB 0.11 0.10 0.21 -0.04 1.89 2.27 3i9yA1 ILE 238 HG12 0.04 -0.07 0.03 -0.04 1.49 1.45 3i9yA1 ILE 238 HG13 0.04 0.20 0.09 -0.04 1.21 1.49 3i9yA1 ILE 238 HG23 0.17 0.01 0.00 -0.04 0.93 1.07 3i9yA1 ILE 238 HD13 0.08 -0.00 0.00 -0.04 0.88 0.92 3i9yA1 GLN 239 H -0.20 0.50 -0.09 -0.55 8.47 8.13 3i9yA1 GLN 239 HA -1.73 0.01 0.30 -0.75 4.36 2.19 3i9yA1 GLN 239 HB2 -0.40 0.03 0.11 -0.04 2.15 1.84 3i9yA1 GLN 239 HB3 -0.24 0.17 0.14 -0.04 2.02 2.05 3i9yA1 GLN 239 HG2 -0.24 -0.01 -0.28 -0.04 2.40 1.83 3i9yA1 GLN 239 HG3 -0.51 -0.02 0.02 -0.04 2.39 1.84 3i9yA1 GLN 239 HE21 0.04 -0.02 -0.10 -0.04 6.97 6.86 3i9yA1 GLN 239 HE22 0.04 0.02 -0.05 -0.04 7.69 7.66 3i9yA1 THR 240 H -0.14 0.40 -0.27 -0.55 8.28 7.72 3i9yA1 THR 240 HA -0.09 0.09 0.61 -0.75 4.39 4.24 3i9yA1 THR 240 HB -0.05 -0.04 0.12 -0.04 4.32 4.31 3i9yA1 THR 240 HG23 -0.06 0.09 0.09 -0.04 1.22 1.30 3i9yA1 ALA 241 H -0.07 0.70 -0.05 -0.55 8.40 8.44 3i9yA1 ALA 241 HA -0.02 -0.01 0.44 -0.75 4.34 3.99 3i9yA1 ALA 241 HB3 -0.00 0.02 0.17 -0.04 1.41 1.55 3i9yA1 PHE 242 H 0.01 0.50 -0.24 -0.55 8.34 8.05 3i9yA1 PHE 242 HA -0.00 -0.01 0.24 -0.75 4.62 4.09 3i9yA1 PHE 242 HB2 0.04 0.00 0.07 -0.04 3.15 3.23 3i9yA1 PHE 242 HB3 -0.28 0.10 0.13 -0.04 3.06 2.97 3i9yA1 PHE 242 HD2 0.11 0.03 -0.14 -0.04 7.28 7.24 3i9yA1 PHE 242 HE2 0.11 0.04 -0.08 -0.04 7.38 7.41 3i9yA1 PHE 242 HZ 0.08 0.02 -0.07 -0.04 7.32 7.32 3i9yA1 GLU 243 H 0.03 0.41 -0.25 -0.55 8.60 8.24 3i9yA1 GLU 243 HA 0.11 0.03 0.43 -0.75 4.29 4.11 3i9yA1 GLU 243 HB2 0.03 0.05 0.17 -0.04 2.09 2.30 3i9yA1 GLU 243 HB3 -0.01 0.09 0.18 -0.04 1.99 2.21 3i9yA1 GLU 243 HG2 0.00 -0.03 -0.28 -0.04 2.34 1.99 3i9yA1 GLU 243 HG3 0.04 -0.03 0.07 -0.04 2.34 2.38 3i9yA1 ASN 244 H -0.03 0.59 -0.20 -0.55 8.53 8.34 3i9yA1 ASN 244 HA -0.03 0.00 0.46 -0.75 4.76 4.44 3i9yA1 ASN 244 HB2 -0.03 0.11 0.20 -0.04 2.88 3.12 3i9yA1 ASN 244 HB3 -0.03 -0.07 0.09 -0.04 2.79 2.74 3i9yA1 ASN 244 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.85 3i9yA1 ASN 244 HD22 -0.02 -0.02 -0.03 -0.04 7.74 7.62 3i9yA1 ASN 245 H -0.09 0.57 -0.11 -0.55 8.53 8.36 3i9yA1 ASN 245 HA -0.08 -0.05 0.27 -0.75 4.76 4.14 3i9yA1 ASN 245 HB2 -0.22 0.15 0.20 -0.04 2.88 2.97 3i9yA1 ASN 245 HB3 -0.17 -0.03 -0.02 -0.04 2.79 2.53 3i9yA1 ASN 245 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.88 3i9yA1 ASN 245 HD22 -0.05 -0.01 -0.07 -0.04 7.74 7.56 3i9yA1 LEU 246 H -0.24 0.57 -0.15 -0.55 8.37 8.01 3i9yA1 LEU 246 HA -0.17 -0.00 0.52 -0.75 4.35 3.95 3i9yA1 LEU 246 HB2 -0.33 0.06 0.13 -0.04 1.64 1.46 3i9yA1 LEU 246 HB3 -0.08 0.15 0.14 -0.04 1.64 1.81 3i9yA1 LEU 246 HG -0.05 -0.05 -0.12 -0.04 1.64 1.38 3i9yA1 LEU 246 HD13 -0.07 0.01 0.02 -0.04 0.93 0.84 3i9yA1 LEU 246 HD23 0.06 0.01 -0.01 -0.04 0.89 0.91 3i9yA1 LYS 247 H -0.06 0.48 -0.21 -0.55 8.42 8.08 3i9yA1 LYS 247 HA -0.03 0.01 0.51 -0.75 4.32 4.05 3i9yA1 LYS 247 HB2 -0.03 0.17 0.26 -0.04 1.87 2.23 3i9yA1 LYS 247 HB3 -0.02 -0.08 0.05 -0.04 1.79 1.70 3i9yA1 LYS 247 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.41 3i9yA1 LYS 247 HG3 -0.02 0.37 0.13 -0.04 1.46 1.91 3i9yA1 LYS 247 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.63 3i9yA1 LYS 247 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.61 3i9yA1 LYS 247 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 3i9yA1 LYS 247 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.91 3i9yA1 ILE 248 H -0.05 0.65 0.05 -0.55 8.25 8.36 3i9yA1 ILE 248 HA -0.03 -0.01 0.38 -0.75 4.18 3.77 3i9yA1 ILE 248 HB -0.05 0.11 0.16 -0.04 1.89 2.07 3i9yA1 ILE 248 HG12 -0.02 -0.04 0.03 -0.04 1.49 1.42 3i9yA1 ILE 248 HG13 -0.03 0.07 0.06 -0.04 1.21 1.27 3i9yA1 ILE 248 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.71 3i9yA1 ILE 248 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.74 3i9yA1 MET 249 H -0.07 0.72 -0.12 -0.55 8.47 8.45 3i9yA1 MET 249 HA -0.05 -0.03 0.42 -0.75 4.52 4.10 3i9yA1 MET 249 HB2 -0.09 0.07 0.12 -0.04 2.15 2.21 3i9yA1 MET 249 HB3 -0.07 0.16 0.15 -0.04 2.03 2.23 3i9yA1 MET 249 HG2 -0.05 -0.01 -0.06 -0.04 2.63 2.46 3i9yA1 MET 249 HG3 -0.04 -0.08 -0.02 -0.04 2.56 2.38 3i9yA1 MET 249 HE3 -0.10 0.02 -0.17 -0.04 2.10 1.80 3i9yA1 LYS 250 H -0.04 0.53 -0.20 -0.55 8.42 8.16 3i9yA1 LYS 250 HA -0.02 0.03 0.35 -0.75 4.32 3.93 3i9yA1 LYS 250 HB2 -0.02 0.05 0.08 -0.04 1.87 1.94 3i9yA1 LYS 250 HB3 -0.01 -0.07 0.05 -0.04 1.79 1.73 3i9yA1 LYS 250 HG2 -0.01 -0.07 0.00 -0.04 1.46 1.34 3i9yA1 LYS 250 HG3 -0.03 0.30 0.13 -0.04 1.46 1.83 3i9yA1 LYS 250 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.59 3i9yA1 LYS 250 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.58 3i9yA1 LYS 250 HE2 0.01 0.02 -0.08 -0.04 2.99 2.90 3i9yA1 LYS 250 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.88 3i9yA1 ARG 251 H -0.02 0.57 -0.11 -0.55 8.46 8.35 3i9yA1 ARG 251 HA -0.01 0.02 0.60 -0.75 4.34 4.19 3i9yA1 ARG 251 HB2 -0.01 -0.05 0.10 -0.04 1.90 1.89 3i9yA1 ARG 251 HB3 -0.02 0.15 0.18 -0.04 1.80 2.07 3i9yA1 ARG 251 HG2 -0.01 0.04 -0.08 -0.04 1.67 1.58 3i9yA1 ARG 251 HG3 -0.01 -0.05 -0.16 -0.04 1.67 1.41 3i9yA1 ARG 251 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3i9yA1 ARG 251 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 3i9yA1 ARG 252 H -0.02 0.63 -0.10 -0.55 8.46 8.42 3i9yA1 ARG 252 HA -0.01 -0.03 0.46 -0.75 4.34 4.00 3i9yA1 ARG 252 HB2 -0.03 0.10 0.11 -0.04 1.90 2.04 3i9yA1 ARG 252 HB3 -0.02 -0.06 0.00 -0.04 1.80 1.69 3i9yA1 ARG 252 HG2 -0.01 0.00 -0.00 -0.04 1.67 1.61 3i9yA1 ARG 252 HG3 -0.02 0.24 0.04 -0.04 1.67 1.88 3i9yA1 ARG 252 HD2 -0.03 -0.00 -0.11 -0.04 3.22 3.04 3i9yA1 ARG 252 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 3i9yA1 VAL 253 H -0.02 0.55 -0.11 -0.55 8.24 8.12 3i9yA1 VAL 253 HA -0.01 0.08 0.51 -0.75 4.13 3.96 3i9yA1 VAL 253 HB -0.01 -0.06 0.09 -0.04 2.12 2.09 3i9yA1 VAL 253 HG13 -0.02 0.08 0.01 -0.04 0.97 0.99 3i9yA1 VAL 253 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.79 3i9yA1 LEU 254 H -0.01 0.39 -0.32 -0.55 8.37 7.89 3i9yA1 LEU 254 HA -0.01 0.02 0.49 -0.75 4.35 4.10 3i9yA1 LEU 254 HB2 -0.01 0.15 0.17 -0.04 1.64 1.91 3i9yA1 LEU 254 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.57 3i9yA1 LEU 254 HG -0.01 0.23 0.13 -0.04 1.64 1.95 3i9yA1 LEU 254 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.88 3i9yA1 LEU 254 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.84 3i9yA1 ALA 255 H -0.01 0.29 -0.19 -0.55 8.40 7.94 3i9yA1 ALA 255 HA -0.00 0.01 0.32 -0.75 4.34 3.91 3i9yA1 ALA 255 HB3 -0.01 0.00 0.11 -0.04 1.41 1.48 3i9yA1 VAL 256 H -0.01 0.49 -0.90 -0.55 8.24 7.27 3i9yA1 VAL 256 HA -0.01 -0.04 0.79 -0.75 4.13 4.13 3i9yA1 VAL 256 HB -0.01 0.28 0.16 -0.04 2.12 2.51 3i9yA1 VAL 256 HG13 -0.01 -0.04 -0.20 -0.04 0.97 0.69 3i9yA1 VAL 256 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 3i9yA1 GLU 257 H -0.00 0.10 0.16 -0.55 8.60 8.31 3i9yA1 GLU 257 HA -0.00 0.12 0.36 -0.75 4.29 4.02 3i9yA1 GLU 257 HB2 -0.00 -0.10 0.16 -0.04 2.09 2.11 3i9yA1 GLU 257 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.96 3i9yA1 GLU 257 HG2 -0.00 0.10 0.15 -0.04 2.34 2.55 3i9yA1 GLU 257 HG3 -0.00 -0.06 0.07 -0.04 2.34 2.31 3i9yA1 ASP 258 H -0.00 0.06 -0.01 -0.55 8.40 7.91 3i9yA1 ASP 258 HA -0.00 0.10 0.43 -0.75 4.63 4.41 3i9yA1 ASP 258 HB2 -0.00 0.05 0.15 -0.04 2.71 2.86 3i9yA1 ASP 258 HB3 -0.00 0.01 0.19 -0.04 2.70 2.85 3i9yA1 PRO 259 HA -0.00 0.18 0.50 -0.51 4.44 4.61 3i9yA1 PRO 259 HB2 -0.00 0.00 0.02 -0.04 2.28 2.26 3i9yA1 PRO 259 HB3 -0.00 0.09 0.17 -0.04 2.02 2.24 3i9yA1 PRO 259 HG2 -0.00 -0.13 0.18 -0.04 2.03 2.04 3i9yA1 PRO 259 HG3 -0.00 0.06 0.14 -0.04 2.03 2.19 3i9yA1 PRO 259 HD2 -0.00 -0.04 0.34 -0.04 3.68 3.94 3i9yA1 PRO 259 HD3 -0.00 0.36 0.36 -0.04 3.65 4.32 3i9yA1 THR 260 H -0.00 0.11 -0.07 -0.55 8.28 7.77 3i9yA1 THR 260 HA 0.00 0.11 0.49 -0.75 4.39 4.24 3i9yA1 THR 260 HB 0.00 -0.04 0.09 -0.04 4.32 4.33 3i9yA1 THR 260 HG23 0.00 0.02 -0.20 -0.04 1.22 1.00 3i9yA1 ARG 261 H -0.00 0.08 -0.16 -0.55 8.46 7.82 3i9yA1 ARG 261 HA -0.00 0.06 0.41 -0.75 4.34 4.05 3i9yA1 ARG 261 HB2 -0.00 0.09 0.04 -0.04 1.90 1.99 3i9yA1 ARG 261 HB3 -0.00 0.00 0.03 -0.04 1.80 1.78 3i9yA1 ARG 261 HG2 -0.00 -0.17 0.10 -0.04 1.67 1.56 3i9yA1 ARG 261 HG3 -0.00 -0.05 0.08 -0.04 1.67 1.65 3i9yA1 ARG 261 HD2 -0.00 0.07 0.11 -0.04 3.22 3.35 3i9yA1 ARG 261 HD3 -0.00 -0.06 0.06 -0.04 3.22 3.18 3i9yA1 SER 262 H -0.00 0.59 -0.21 -0.55 8.46 8.28 3i9yA1 SER 262 HA -0.00 0.03 0.27 -0.75 4.49 4.03 3i9yA1 SER 262 HB2 -0.00 0.22 0.03 -0.04 3.95 4.16 3i9yA1 SER 262 HB3 -0.00 0.02 0.06 -0.04 3.93 3.96 3i9yA1 LYS 263 H -0.00 0.32 -0.23 -0.55 8.42 7.95 3i9yA1 LYS 263 HA 0.00 0.16 0.60 -0.75 4.32 4.32 3i9yA1 LYS 263 HB2 0.00 -0.07 0.10 -0.04 1.87 1.86 3i9yA1 LYS 263 HB3 0.00 0.05 0.08 -0.04 1.79 1.88 3i9yA1 LYS 263 HG2 0.00 -0.04 0.04 -0.04 1.46 1.43 3i9yA1 LYS 263 HG3 0.00 0.11 0.19 -0.04 1.46 1.72 3i9yA1 LYS 263 HD2 0.00 0.00 -0.55 -0.04 1.69 1.10 3i9yA1 LYS 263 HD3 0.00 -0.04 -0.07 -0.04 1.68 1.53 3i9yA1 LYS 263 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 3i9yA1 LYS 263 HE3 0.00 0.07 0.06 -0.04 2.99 3.08 3i9yA1 GLN 264 H 0.00 0.70 -0.01 -0.55 8.47 8.62 3i9yA1 GLN 264 HA 0.00 0.01 0.52 -0.75 4.36 4.14 3i9yA1 GLN 264 HB2 0.00 0.04 0.05 -0.04 2.15 2.21 3i9yA1 GLN 264 HB3 0.01 -0.06 0.12 -0.04 2.02 2.05 3i9yA1 GLN 264 HG2 0.00 -0.03 0.12 -0.04 2.40 2.46 3i9yA1 GLN 264 HG3 0.00 0.08 0.08 -0.04 2.39 2.52 3i9yA1 GLN 264 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 3i9yA1 GLN 264 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 3i9yA1 MET 265 H -0.00 0.67 -0.14 -0.55 8.47 8.46 3i9yA1 MET 265 HA 0.00 0.00 0.24 -0.75 4.52 4.01 3i9yA1 MET 265 HB2 -0.01 0.15 0.13 -0.04 2.15 2.38 3i9yA1 MET 265 HB3 -0.01 -0.06 0.03 -0.04 2.03 1.95 3i9yA1 MET 265 HG2 -0.01 -0.02 0.00 -0.04 2.63 2.56 3i9yA1 MET 265 HG3 -0.00 0.10 0.03 -0.04 2.56 2.65 3i9yA1 MET 265 HE3 -0.02 -0.00 -0.07 -0.04 2.10 1.97 3i9yA1 SER 266 H -0.00 0.41 -0.29 -0.55 8.46 8.04 3i9yA1 SER 266 HA -0.00 0.01 0.20 -0.75 4.49 3.95 3i9yA1 SER 266 HB2 -0.00 0.03 0.07 -0.04 3.95 4.00 3i9yA1 SER 266 HB3 -0.00 0.14 0.23 -0.04 3.93 4.26 3i9yA1 GLN 267 H 0.00 0.53 -0.10 -0.55 8.47 8.37 3i9yA1 GLN 267 HA 0.01 0.09 0.63 -0.75 4.36 4.33 3i9yA1 GLN 267 HB2 0.01 -0.07 0.09 -0.04 2.15 2.14 3i9yA1 GLN 267 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 3i9yA1 GLN 267 HG2 0.01 0.29 0.18 -0.04 2.40 2.84 3i9yA1 GLN 267 HG3 0.01 -0.07 -0.02 -0.04 2.39 2.27 3i9yA1 GLN 267 HE21 0.00 -0.05 -0.05 -0.04 6.97 6.84 3i9yA1 GLN 267 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 3i9yA1 LEU 268 H 0.01 0.46 -0.25 -0.55 8.37 8.04 3i9yA1 LEU 268 HA 0.02 -0.01 0.48 -0.75 4.35 4.09 3i9yA1 LEU 268 HB2 0.01 0.14 0.16 -0.04 1.64 1.91 3i9yA1 LEU 268 HB3 0.02 -0.04 0.03 -0.04 1.64 1.61 3i9yA1 LEU 268 HG 0.01 0.07 0.05 -0.04 1.64 1.73 3i9yA1 LEU 268 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 3i9yA1 LEU 268 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 3i9yA1 LEU 269 H 0.01 0.56 -0.15 -0.55 8.37 8.24 3i9yA1 LEU 269 HA 0.02 0.01 0.36 -0.75 4.35 3.98 3i9yA1 LEU 269 HB2 -0.00 0.13 0.11 -0.04 1.64 1.84 3i9yA1 LEU 269 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.57 3i9yA1 LEU 269 HG -0.01 0.11 0.03 -0.04 1.64 1.73 3i9yA1 LEU 269 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.68 3i9yA1 LEU 269 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.78 3i9yA1 THR 270 H 0.02 0.38 -0.37 -0.55 8.28 7.76 3i9yA1 THR 270 HA 0.03 0.10 0.58 -0.75 4.39 4.34 3i9yA1 THR 270 HB 0.02 -0.03 0.11 -0.04 4.32 4.37 3i9yA1 THR 270 HG23 0.01 0.01 0.13 -0.04 1.22 1.33 3i9yA1 GLU 271 H 0.03 0.45 -0.15 -0.55 8.60 8.38 3i9yA1 GLU 271 HA 0.03 -0.01 0.23 -0.75 4.29 3.78 3i9yA1 GLU 271 HB2 0.03 0.15 0.21 -0.04 2.09 2.44 3i9yA1 GLU 271 HB3 0.03 -0.05 0.05 -0.04 1.99 1.97 3i9yA1 GLU 271 HG2 0.02 0.23 0.14 -0.04 2.34 2.68 3i9yA1 GLU 271 HG3 0.02 -0.03 0.04 -0.04 2.34 2.32 3i9yA1 LEU 272 H 0.05 0.55 -0.18 -0.55 8.37 8.25 3i9yA1 LEU 272 HA 0.10 0.00 0.38 -0.75 4.35 4.08 3i9yA1 LEU 272 HB2 0.08 0.10 0.14 -0.04 1.64 1.92 3i9yA1 LEU 272 HB3 0.21 -0.05 -0.04 -0.04 1.64 1.72 3i9yA1 LEU 272 HG 0.07 0.02 -0.01 -0.04 1.64 1.68 3i9yA1 LEU 272 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 3i9yA1 LEU 272 HD23 0.16 0.00 0.05 -0.04 0.89 1.06 3i9yA1 GLY 273 H 0.07 0.59 -0.25 -0.55 8.43 8.30 3i9yA1 GLY 273 HA2 0.18 0.00 0.39 -0.51 4.01 4.07 3i9yA1 GLY 273 HA3 0.08 0.09 0.38 -0.51 4.01 4.05 3i9yA1 LYS 274 H 0.06 0.40 -0.35 -0.55 8.42 7.98 3i9yA1 LYS 274 HA 0.04 -0.00 0.20 -0.75 4.32 3.80 3i9yA1 LYS 274 HB2 0.03 0.21 0.14 -0.04 1.87 2.21 3i9yA1 LYS 274 HB3 0.02 -0.09 0.07 -0.04 1.79 1.75 3i9yA1 LYS 274 HG2 0.02 -0.06 0.02 -0.04 1.46 1.40 3i9yA1 LYS 274 HG3 0.03 0.17 0.01 -0.04 1.46 1.62 3i9yA1 LYS 274 HD2 0.02 0.03 0.01 -0.04 1.69 1.70 3i9yA1 LYS 274 HD3 0.02 -0.05 0.01 -0.04 1.68 1.61 3i9yA1 LYS 274 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 3i9yA1 LYS 274 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 3i9yA1 ARG 275 H 0.07 0.40 -0.52 -0.55 8.46 7.86 3i9yA1 ARG 275 HA 0.01 0.05 0.48 -0.75 4.34 4.13 3i9yA1 ARG 275 HB2 0.03 0.12 0.13 -0.04 1.90 2.14 3i9yA1 ARG 275 HB3 -0.03 -0.06 0.16 -0.04 1.80 1.82 3i9yA1 ARG 275 HG2 0.00 -0.06 0.00 -0.04 1.67 1.58 3i9yA1 ARG 275 HG3 0.02 -0.05 -0.11 -0.04 1.67 1.48 3i9yA1 ARG 275 HD2 0.03 0.21 -0.03 -0.04 3.22 3.40 3i9yA1 ARG 275 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.12 3i9yA1 GLN 276 H 0.08 0.52 -0.46 -0.55 8.47 8.07 3i9yA1 GLN 276 HA 0.04 0.05 0.40 -0.75 4.36 4.10 3i9yA1 GLN 276 HB2 0.12 0.10 0.08 -0.04 2.15 2.41 3i9yA1 GLN 276 HB3 0.18 -0.10 0.10 -0.04 2.02 2.16 3i9yA1 GLN 276 HG2 0.37 -0.07 0.04 -0.04 2.40 2.69 3i9yA1 GLN 276 HG3 0.27 0.16 0.12 -0.04 2.39 2.91 3i9yA1 GLN 276 HE21 0.13 -0.03 0.06 -0.04 6.97 7.09 3i9yA1 GLN 276 HE22 0.32 -0.03 0.00 -0.04 7.69 7.95 3i9yA1 VAL 277 H 0.03 0.36 -0.34 -0.55 8.24 7.74 3i9yA1 VAL 277 HA 0.04 0.01 0.32 -0.75 4.13 3.76 3i9yA1 VAL 277 HB 0.01 -0.07 0.10 -0.04 2.12 2.12 3i9yA1 VAL 277 HG13 0.02 0.08 0.11 -0.04 0.97 1.14 3i9yA1 VAL 277 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 3i9yA1 VAL 278 H -0.09 0.66 -0.42 -0.55 8.24 7.84 3i9yA1 VAL 278 HA -0.10 -0.01 0.36 -0.75 4.13 3.63 3i9yA1 VAL 278 HB -0.17 0.11 0.14 -0.04 2.12 2.16 3i9yA1 VAL 278 HG13 -0.64 0.01 -0.07 -0.04 0.97 0.23 3i9yA1 VAL 278 HG23 -0.20 -0.01 0.05 -0.04 0.95 0.75 3i9yA1 PHE 279 H -0.02 0.57 -0.15 -0.55 8.34 8.18 3i9yA1 PHE 279 HA -0.06 0.05 0.43 -0.75 4.62 4.29 3i9yA1 PHE 279 HB2 -0.06 0.15 0.13 -0.04 3.15 3.33 3i9yA1 PHE 279 HB3 -0.05 -0.06 0.04 -0.04 3.06 2.95 3i9yA1 PHE 279 HD2 -0.12 0.10 0.11 -0.04 7.28 7.32 3i9yA1 PHE 279 HE2 -0.59 0.01 -0.04 -0.04 7.38 6.72 3i9yA1 PHE 279 HZ -0.40 0.00 -0.10 -0.04 7.32 6.78 3i9yA1 THR 280 H 0.07 0.40 -0.15 -0.55 8.28 8.04 3i9yA1 THR 280 HA 0.06 0.08 0.46 -0.75 4.39 4.24 3i9yA1 THR 280 HB 0.04 -0.04 0.13 -0.04 4.32 4.41 3i9yA1 THR 280 HG23 0.05 0.01 0.04 -0.04 1.22 1.27 3i9yA1 ILE 281 H -0.01 0.34 -0.29 -0.55 8.25 7.75 3i9yA1 ILE 281 HA 0.02 0.01 0.38 -0.75 4.18 3.83 3i9yA1 ILE 281 HB -0.03 0.11 0.14 -0.04 1.89 2.07 3i9yA1 ILE 281 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.39 3i9yA1 ILE 281 HG13 -0.00 0.13 0.01 -0.04 1.21 1.31 3i9yA1 ILE 281 HG23 0.02 -0.02 0.03 -0.04 0.93 0.92 3i9yA1 ILE 281 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.73 3i9yA1 LEU 282 H -0.02 0.49 -0.12 -0.55 8.37 8.18 3i9yA1 LEU 282 HA 0.01 0.05 0.31 -0.75 4.35 3.96 3i9yA1 LEU 282 HB2 0.02 0.06 0.14 -0.04 1.64 1.82 3i9yA1 LEU 282 HB3 0.02 -0.00 0.00 -0.04 1.64 1.62 3i9yA1 LEU 282 HG -0.11 0.04 0.04 -0.04 1.64 1.58 3i9yA1 LEU 282 HD13 -0.20 -0.00 -0.13 -0.04 0.93 0.55 3i9yA1 LEU 282 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.80 3i9yA1 LEU 283 H 0.05 0.44 -0.30 -0.55 8.37 8.02 3i9yA1 LEU 283 HA 0.07 0.04 0.54 -0.75 4.35 4.25 3i9yA1 LEU 283 HB2 0.05 0.11 0.09 -0.04 1.64 1.84 3i9yA1 LEU 283 HB3 0.04 -0.07 0.05 -0.04 1.64 1.62 3i9yA1 LEU 283 HG 0.06 0.23 0.11 -0.04 1.64 2.00 3i9yA1 LEU 283 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.86 3i9yA1 LEU 283 HD23 -0.04 -0.03 -0.01 -0.04 0.89 0.77 3i9yA1 GLN 284 H 0.05 0.42 -0.12 -0.55 8.47 8.28 3i9yA1 GLN 284 HA 0.06 0.01 0.51 -0.75 4.36 4.19 3i9yA1 GLN 284 HB2 0.04 0.12 0.17 -0.04 2.15 2.44 3i9yA1 GLN 284 HB3 0.04 -0.05 0.00 -0.04 2.02 1.98 3i9yA1 GLN 284 HG2 0.04 -0.04 0.04 -0.04 2.40 2.39 3i9yA1 GLN 284 HG3 0.04 0.03 0.07 -0.04 2.39 2.49 3i9yA1 GLN 284 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 3i9yA1 GLN 284 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 3i9yA1 GLN 285 H 0.06 0.63 -0.14 -0.55 8.47 8.47 3i9yA1 GLN 285 HA 0.03 -0.01 0.40 -0.75 4.36 4.02 3i9yA1 GLN 285 HB2 0.03 -0.02 0.06 -0.04 2.15 2.17 3i9yA1 GLN 285 HB3 0.05 0.16 0.15 -0.04 2.02 2.34 3i9yA1 GLN 285 HG2 0.04 0.01 -0.24 -0.04 2.40 2.17 3i9yA1 GLN 285 HG3 0.01 -0.06 0.04 -0.04 2.39 2.34 3i9yA1 GLN 285 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.92 3i9yA1 GLN 285 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 3i9yA1 TYR 286 H 0.17 0.50 -0.22 -0.55 8.29 8.20 3i9yA1 TYR 286 HA 0.01 0.06 0.37 -0.75 4.56 4.24 3i9yA1 TYR 286 HB2 0.01 0.06 0.06 -0.04 3.06 3.16 3i9yA1 TYR 286 HB3 0.02 0.11 0.19 -0.04 2.98 3.26 3i9yA1 TYR 286 HD2 0.01 0.07 -0.11 -0.04 7.15 7.08 3i9yA1 TYR 286 HE2 0.01 0.11 0.04 -0.04 6.85 6.96 3i9yA1 GLU 287 H 0.20 0.60 -0.05 -0.55 8.60 8.81 3i9yA1 GLU 287 HA -0.03 -0.02 0.46 -0.75 4.29 3.94 3i9yA1 GLU 287 HB2 0.05 0.09 0.13 -0.04 2.09 2.32 3i9yA1 GLU 287 HB3 0.05 -0.06 0.11 -0.04 1.99 2.04 3i9yA1 GLU 287 HG2 0.19 -0.09 0.08 -0.04 2.34 2.49 3i9yA1 GLU 287 HG3 0.19 0.41 0.23 -0.04 2.34 3.13 3i9yA1 ASN 288 H 0.01 0.56 -0.23 -0.55 8.53 8.32 3i9yA1 ASN 288 HA -0.01 -0.03 0.26 -0.75 4.76 4.23 3i9yA1 ASN 288 HB2 0.02 0.04 0.10 -0.04 2.88 3.00 3i9yA1 ASN 288 HB3 0.00 0.09 0.14 -0.04 2.79 2.98 3i9yA1 ASN 288 HD21 0.00 0.35 0.11 -0.04 7.03 7.45 3i9yA1 ASN 288 HD22 -0.00 0.01 -0.07 -0.04 7.74 7.63 3i9yA1 ASN 289 H -0.06 0.70 -0.06 -0.55 8.53 8.56 3i9yA1 ASN 289 HA -0.06 0.03 0.48 -0.75 4.76 4.46 3i9yA1 ASN 289 HB2 -0.15 0.13 0.20 -0.04 2.88 3.03 3i9yA1 ASN 289 HB3 -0.09 -0.08 0.06 -0.04 2.79 2.65 3i9yA1 ASN 289 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.97 3i9yA1 ASN 289 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 3i9yA1 GLU 290 H -0.23 0.49 -0.26 -0.55 8.60 8.06 3i9yA1 GLU 290 HA -0.17 0.03 0.34 -0.75 4.29 3.74 3i9yA1 GLU 290 HB2 -0.50 0.00 0.12 -0.04 2.09 1.68 3i9yA1 GLU 290 HB3 -0.26 0.16 0.25 -0.04 1.99 2.10 3i9yA1 GLU 290 HG2 -0.09 0.01 -0.06 -0.04 2.34 2.16 3i9yA1 GLU 290 HG3 -0.10 -0.08 -0.04 -0.04 2.34 2.08 3i9yA1 GLN 291 H -0.07 0.60 -0.03 -0.55 8.47 8.42 3i9yA1 GLN 291 HA -0.03 -0.02 0.46 -0.75 4.36 4.02 3i9yA1 GLN 291 HB2 -0.02 -0.01 0.13 -0.04 2.15 2.21 3i9yA1 GLN 291 HB3 -0.02 0.12 0.21 -0.04 2.02 2.29 3i9yA1 GLN 291 HG2 -0.00 -0.01 -0.00 -0.04 2.40 2.34 3i9yA1 GLN 291 HG3 -0.01 -0.02 -0.15 -0.04 2.39 2.16 3i9yA1 GLN 291 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 3i9yA1 GLN 291 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.65 3i9yA1 SER 292 H -0.04 0.59 -0.26 -0.55 8.46 8.20 3i9yA1 SER 292 HA -0.01 -0.03 0.36 -0.75 4.49 4.06 3i9yA1 SER 292 HB2 -0.02 -0.10 0.05 -0.04 3.95 3.84 3i9yA1 SER 292 HB3 -0.03 0.26 0.20 -0.04 3.93 4.32 3i9yA1 GLN 293 H -0.05 0.53 -0.13 -0.55 8.47 8.27 3i9yA1 GLN 293 HA -0.02 0.03 0.42 -0.75 4.36 4.04 3i9yA1 GLN 293 HB2 -0.05 0.07 0.15 -0.04 2.15 2.28 3i9yA1 GLN 293 HB3 -0.05 0.05 0.17 -0.04 2.02 2.15 3i9yA1 GLN 293 HG2 -0.02 -0.01 0.02 -0.04 2.40 2.35 3i9yA1 GLN 293 HG3 -0.02 -0.04 -0.14 -0.04 2.39 2.15 3i9yA1 GLN 293 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 3i9yA1 GLN 293 HE22 -0.01 -0.06 0.07 -0.04 7.69 7.65 3i9yA1 GLN 294 H -0.03 0.66 -0.02 -0.55 8.47 8.53 3i9yA1 GLN 294 HA -0.01 -0.01 0.46 -0.75 4.36 4.04 3i9yA1 GLN 294 HB2 -0.02 0.13 0.23 -0.04 2.15 2.45 3i9yA1 GLN 294 HB3 -0.01 -0.07 0.06 -0.04 2.02 1.96 3i9yA1 GLN 294 HG2 -0.01 -0.06 0.08 -0.04 2.40 2.37 3i9yA1 GLN 294 HG3 -0.02 0.03 0.11 -0.04 2.39 2.47 3i9yA1 GLN 294 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 3i9yA1 GLN 294 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 3i9yA1 LEU 295 H -0.01 0.60 -0.26 -0.55 8.37 8.15 3i9yA1 LEU 295 HA -0.00 -0.02 0.32 -0.75 4.35 3.89 3i9yA1 LEU 295 HB2 -0.00 0.27 0.20 -0.04 1.64 2.06 3i9yA1 LEU 295 HB3 0.00 -0.01 0.03 -0.04 1.64 1.63 3i9yA1 LEU 295 HG 0.00 -0.00 0.04 -0.04 1.64 1.64 3i9yA1 LEU 295 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 3i9yA1 LEU 295 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.74 3i9yA1 MET 296 H -0.00 0.58 -0.07 -0.55 8.47 8.43 3i9yA1 MET 296 HA 0.03 0.01 0.37 -0.75 4.52 4.17 3i9yA1 MET 296 HB2 0.00 0.10 0.16 -0.04 2.15 2.37 3i9yA1 MET 296 HB3 0.01 -0.06 0.03 -0.04 2.03 1.97 3i9yA1 MET 296 HG2 0.02 -0.06 0.02 -0.04 2.63 2.56 3i9yA1 MET 296 HG3 0.01 0.08 0.08 -0.04 2.56 2.69 3i9yA1 MET 296 HE3 -0.00 -0.00 -0.05 -0.04 2.10 2.01 3i9yA1 GLN 297 H 0.00 0.51 -0.18 -0.55 8.47 8.26 3i9yA1 GLN 297 HA 0.01 0.01 0.47 -0.75 4.36 4.10 3i9yA1 GLN 297 HB2 0.00 0.03 0.15 -0.04 2.15 2.29 3i9yA1 GLN 297 HB3 0.00 0.22 0.22 -0.04 2.02 2.42 3i9yA1 GLN 297 HG2 0.00 -0.01 0.02 -0.04 2.40 2.37 3i9yA1 GLN 297 HG3 0.01 -0.03 -0.14 -0.04 2.39 2.19 3i9yA1 GLN 297 HE21 0.01 -0.00 0.03 -0.04 6.97 6.97 3i9yA1 GLN 297 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 3i9yA1 LYS 298 H 0.01 0.53 -0.16 -0.55 8.42 8.25 3i9yA1 LYS 298 HA 0.01 -0.05 0.35 -0.75 4.32 3.87 3i9yA1 LYS 298 HB2 0.00 0.15 0.17 -0.04 1.87 2.15 3i9yA1 LYS 298 HB3 0.00 0.14 0.17 -0.04 1.79 2.05 3i9yA1 LYS 298 HG2 -0.01 0.00 0.02 -0.04 1.46 1.43 3i9yA1 LYS 298 HG3 -0.01 -0.09 0.07 -0.04 1.46 1.39 3i9yA1 LYS 298 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 3i9yA1 LYS 298 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 3i9yA1 LYS 298 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3i9yA1 LYS 298 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3i9yA1 THR 299 H 0.03 0.46 -0.22 -0.55 8.28 8.01 3i9yA1 THR 299 HA 0.04 -0.03 0.27 -0.75 4.39 3.92 3i9yA1 THR 299 HB 0.10 0.16 0.10 -0.04 4.32 4.64 3i9yA1 THR 299 HG23 0.30 -0.03 -0.05 -0.04 1.22 1.39 3i9yA1 LEU 300 H 0.07 0.45 -0.20 -0.55 8.37 8.15 3i9yA1 LEU 300 HA 0.12 0.02 0.45 -0.75 4.35 4.19 3i9yA1 LEU 300 HB2 0.04 0.07 0.12 -0.04 1.64 1.83 3i9yA1 LEU 300 HB3 0.04 -0.07 0.03 -0.04 1.64 1.60 3i9yA1 LEU 300 HG 0.04 0.24 0.20 -0.04 1.64 2.08 3i9yA1 LEU 300 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 3i9yA1 LEU 300 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 3i9yA1 GLU 301 H 0.04 0.52 0.02 -0.55 8.60 8.63 3i9yA1 GLU 301 HA 0.03 0.02 0.51 -0.75 4.29 4.10 3i9yA1 GLU 301 HB2 0.01 0.10 0.06 -0.04 2.09 2.22 3i9yA1 GLU 301 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 3i9yA1 GLU 301 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 3i9yA1 GLU 301 HG3 0.02 0.12 0.11 -0.04 2.34 2.55 3i9yA1 LEU 302 H 0.01 0.68 -0.16 -0.55 8.37 8.35 3i9yA1 LEU 302 HA -0.05 0.03 0.61 -0.75 4.35 4.19 3i9yA1 LEU 302 HB2 -0.13 0.11 0.08 -0.04 1.64 1.65 3i9yA1 LEU 302 HB3 -0.19 -0.06 -0.03 -0.04 1.64 1.33 3i9yA1 LEU 302 HG -0.04 0.10 0.02 -0.04 1.64 1.69 3i9yA1 LEU 302 HD13 -0.07 -0.01 -0.19 -0.04 0.93 0.63 3i9yA1 LEU 302 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.75 3i9yA1 PHE 303 H 0.16 0.58 -0.11 -0.55 8.34 8.42 3i9yA1 PHE 303 HA -0.00 0.07 0.55 -0.75 4.62 4.48 3i9yA1 PHE 303 HB2 -0.00 0.15 0.20 -0.04 3.15 3.45 3i9yA1 PHE 303 HB3 -0.00 -0.06 0.01 -0.04 3.06 2.96 3i9yA1 PHE 303 HD2 -0.00 0.09 0.06 -0.04 7.28 7.39 3i9yA1 PHE 303 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 3i9yA1 PHE 303 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.23 3i9yA1 SER 304 H 0.11 0.43 -0.19 -0.55 8.46 8.27 3i9yA1 SER 304 HA 0.07 0.03 0.44 -0.75 4.49 4.27 3i9yA1 SER 304 HB2 0.05 0.02 0.12 -0.04 3.95 4.09 3i9yA1 SER 304 HB3 0.05 0.11 0.24 -0.04 3.93 4.28 3i9yA1 GLU 305 H 0.02 0.57 -0.14 -0.55 8.60 8.50 3i9yA1 GLU 305 HA 0.01 0.03 0.42 -0.75 4.29 3.99 3i9yA1 GLU 305 HB2 -0.02 0.13 0.15 -0.04 2.09 2.31 3i9yA1 GLU 305 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.88 3i9yA1 GLU 305 HG2 -0.00 -0.06 0.04 -0.04 2.34 2.28 3i9yA1 GLU 305 HG3 0.00 0.04 0.10 -0.04 2.34 2.44 3i9yA1 LEU 306 H -0.00 0.51 -0.26 -0.55 8.37 8.06 3i9yA1 LEU 306 HA -0.02 0.01 0.41 -0.75 4.35 4.00 3i9yA1 LEU 306 HB2 -0.09 0.05 0.08 -0.04 1.64 1.64 3i9yA1 LEU 306 HB3 0.04 0.13 0.18 -0.04 1.64 1.95 3i9yA1 LEU 306 HG 0.06 -0.03 -0.37 -0.04 1.64 1.26 3i9yA1 LEU 306 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 3i9yA1 LEU 306 HD23 0.10 -0.00 -0.04 -0.04 0.89 0.91 3i9yA1 ASN 307 H 0.07 0.55 -0.13 -0.55 8.53 8.47 3i9yA1 ASN 307 HA 0.04 0.02 0.40 -0.75 4.76 4.46 3i9yA1 ASN 307 HB2 0.05 0.10 0.17 -0.04 2.88 3.16 3i9yA1 ASN 307 HB3 0.03 -0.05 0.08 -0.04 2.79 2.81 3i9yA1 ASN 307 HD21 0.20 -0.07 0.03 -0.04 7.03 7.15 3i9yA1 ASN 307 HD22 0.16 0.53 0.14 -0.04 7.74 8.52 3i9yA1 SER 308 H 0.02 0.49 -0.25 -0.55 8.46 8.18 3i9yA1 SER 308 HA 0.01 0.00 0.26 -0.75 4.49 4.01 3i9yA1 SER 308 HB2 0.01 -0.04 0.08 -0.04 3.95 3.96 3i9yA1 SER 308 HB3 0.01 0.20 0.21 -0.04 3.93 4.31 3i9yA1 THR 309 H 0.01 0.48 -0.29 -0.55 8.28 7.93 3i9yA1 THR 309 HA -0.00 -0.00 0.47 -0.75 4.39 4.10 3i9yA1 THR 309 HB -0.00 0.20 0.15 -0.04 4.32 4.63 3i9yA1 THR 309 HG23 -0.01 -0.04 -0.11 -0.04 1.22 1.02 3i9yA1 VAL 310 H 0.01 0.56 -0.07 -0.55 8.24 8.19 3i9yA1 VAL 310 HA 0.01 0.04 0.41 -0.75 4.13 3.84 3i9yA1 VAL 310 HB 0.02 -0.04 0.05 -0.04 2.12 2.12 3i9yA1 VAL 310 HG13 0.03 0.01 0.03 -0.04 0.97 1.00 3i9yA1 VAL 310 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.77 3i9yA1 ASN 311 H 0.01 0.69 -0.12 -0.55 8.53 8.56 3i9yA1 ASN 311 HA 0.01 0.01 0.53 -0.75 4.76 4.55 3i9yA1 ASN 311 HB2 0.01 0.12 0.09 -0.04 2.88 3.06 3i9yA1 ASN 311 HB3 0.01 -0.05 -0.03 -0.04 2.79 2.68 3i9yA1 ASN 311 HD21 0.01 -0.05 -0.05 -0.04 7.03 6.90 3i9yA1 ASN 311 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 3i9yA1 LYS 312 H 0.00 0.37 -0.31 -0.55 8.42 7.93 3i9yA1 LYS 312 HA 0.01 0.03 0.51 -0.75 4.32 4.11 3i9yA1 LYS 312 HB2 -0.00 0.08 0.15 -0.04 1.87 2.06 3i9yA1 LYS 312 HB3 -0.00 -0.07 0.04 -0.04 1.79 1.72 3i9yA1 LYS 312 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 3i9yA1 LYS 312 HG3 0.00 0.26 0.12 -0.04 1.46 1.80 3i9yA1 LYS 312 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 3i9yA1 LYS 312 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 3i9yA1 LYS 312 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 3i9yA1 LYS 312 HE3 0.00 0.06 -0.04 -0.04 2.99 2.97 3i9yA1 LEU 313 H 0.00 0.50 -0.14 -0.55 8.37 8.19 3i9yA1 LEU 313 HA 0.01 0.00 0.43 -0.75 4.35 4.04 3i9yA1 LEU 313 HB2 0.01 0.09 0.07 -0.04 1.64 1.76 3i9yA1 LEU 313 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.58 3i9yA1 LEU 313 HG -0.00 0.10 0.03 -0.04 1.64 1.73 3i9yA1 LEU 313 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 3i9yA1 LEU 313 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.76 3i9yA1 VAL 314 H 0.01 0.39 -0.40 -0.55 8.24 7.69 3i9yA1 VAL 314 HA 0.02 0.06 0.45 -0.75 4.13 3.90 3i9yA1 VAL 314 HB 0.01 -0.03 -0.07 -0.04 2.12 1.99 3i9yA1 VAL 314 HG13 0.01 0.09 0.06 -0.04 0.97 1.09 3i9yA1 VAL 314 HG23 0.01 -0.04 0.02 -0.04 0.95 0.90 3i9yA1 ASP 315 H 0.01 0.47 -0.74 -0.55 8.40 7.60 3i9yA1 ASP 315 HA 0.01 -0.03 0.72 -0.75 4.63 4.58 3i9yA1 ASP 315 HB2 0.01 0.10 0.25 -0.04 2.71 3.04 3i9yA1 ASP 315 HB3 0.01 -0.04 0.18 -0.04 2.70 2.81 3i9yA1 ASP 316 H 0.02 0.32 -0.52 -0.55 8.40 7.67 3i9yA1 ASP 316 HA 0.05 0.02 0.38 -0.75 4.63 4.32 3i9yA1 ASP 316 HB2 0.05 -0.08 0.20 -0.04 2.71 2.84 3i9yA1 ASP 316 HB3 0.03 0.50 0.09 -0.04 2.70 3.28 3i9yA1 SER 317 H 0.02 0.18 0.10 -0.55 8.46 8.22 3i9yA1 SER 317 HA 0.01 0.19 0.53 -0.75 4.49 4.46 3i9yA1 SER 317 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 3i9yA1 SER 317 HB3 0.01 0.04 0.12 -0.04 3.93 4.06