============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 5 1.000 60.643 78.475 86.987 -99.200 -91.000 TYR 7 0.840 60.043 67.781 83.809 -99.200 -91.000 TYR 56 0.840 65.729 67.357 98.417 -99.200 -91.000 HIS 62 0.900 55.420 77.606 89.212 -99.200 -91.000 PHE 64 1.000 51.710 73.316 85.153 -99.200 -91.000 TYR 70 0.840 53.088 58.071 85.675 -99.200 -91.000 TYR 72 0.840 57.843 63.082 78.562 -99.200 -91.000 HIS 77 0.900 55.082 65.576 81.276 -99.200 -91.000 PHE 85 1.000 60.579 76.699 81.951 -99.200 -91.000 HIS 127 0.900 81.966 85.220 76.961 -99.200 -91.000 TYR 136 0.840 77.032 89.197 77.181 -99.200 -91.000 TYR 141 0.840 81.643 80.233 83.999 -99.200 -91.000 PHE 147 1.000 86.425 71.492 71.608 -99.200 -91.000 HIS 160 0.900 69.716 82.722 71.714 -99.200 -91.000 TYR 179 0.840 63.175 76.483 101.948 -99.200 -91.000 HIS 186 0.900 50.618 76.918 87.600 -99.200 -91.000 TYR 191 0.840 50.032 77.401 82.794 -99.200 -91.000 TYR 197 0.840 47.328 60.105 69.511 -99.200 -91.000 HIS 205 0.900 44.998 51.461 54.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ih5B1 ALA 0 HA 0.05 -0.05 0.21 -0.75 4.34 3.80 3ih5B1 ALA 0 HB3 0.04 -0.02 0.05 -0.04 1.41 1.44 3ih5B1 ASN 1 H 0.05 0.18 0.07 -0.55 8.53 8.28 3ih5B1 ASN 1 HA 0.08 0.31 0.89 -0.75 4.76 5.28 3ih5B1 ASN 1 HB2 0.04 -0.06 0.21 -0.04 2.88 3.03 3ih5B1 ASN 1 HB3 0.04 -0.00 0.11 -0.04 2.79 2.89 3ih5B1 ASN 1 HD21 0.03 -0.04 -0.04 -0.04 7.03 6.95 3ih5B1 ASN 1 HD22 0.03 -0.05 0.01 -0.04 7.74 7.69 3ih5B1 ASN 2 H 0.16 0.22 0.05 -0.55 8.53 8.42 3ih5B1 ASN 2 HA 0.06 0.24 0.83 -0.75 4.76 5.14 3ih5B1 ASN 2 HB2 0.10 -0.00 -0.04 -0.04 2.88 2.90 3ih5B1 ASN 2 HB3 -0.02 0.16 0.14 -0.04 2.79 3.03 3ih5B1 ASN 2 HD21 0.06 0.09 -0.11 -0.04 7.03 7.03 3ih5B1 ASN 2 HD22 0.08 -0.02 -0.11 -0.04 7.74 7.65 3ih5B1 LEU 3 H 0.00 0.57 0.29 -0.55 8.37 8.69 3ih5B1 LEU 3 HA 0.10 0.16 0.97 -0.75 4.35 4.83 3ih5B1 LEU 3 HB2 0.03 0.01 0.01 -0.04 1.64 1.64 3ih5B1 LEU 3 HB3 0.00 0.01 0.20 -0.04 1.64 1.82 3ih5B1 LEU 3 HG 0.04 0.00 -0.07 -0.04 1.64 1.57 3ih5B1 LEU 3 HD13 0.01 0.03 -0.07 -0.04 0.93 0.86 3ih5B1 LEU 3 HD23 0.03 0.00 -0.33 -0.04 0.89 0.55 3ih5B1 PHE 4 H 0.24 0.79 0.34 -0.55 8.34 9.15 3ih5B1 PHE 4 HA 0.08 0.35 1.04 -0.75 4.62 5.34 3ih5B1 PHE 4 HB2 -0.12 0.11 0.13 -0.04 3.15 3.23 3ih5B1 PHE 4 HB3 0.20 -0.09 -0.14 -0.04 3.06 3.00 3ih5B1 PHE 4 HD2 0.10 -0.00 -0.30 -0.04 7.28 7.04 3ih5B1 PHE 4 HE2 -0.06 -0.01 -0.17 -0.04 7.38 7.10 3ih5B1 PHE 4 HZ 0.11 0.01 -0.12 -0.04 7.32 7.28 3ih5B1 VAL 5 H 0.16 0.50 0.38 -0.55 8.24 8.73 3ih5B1 VAL 5 HA 0.16 0.26 0.92 -0.75 4.13 4.72 3ih5B1 VAL 5 HB 0.05 -0.05 0.06 -0.04 2.12 2.14 3ih5B1 VAL 5 HG13 0.04 -0.02 -0.28 -0.04 0.97 0.67 3ih5B1 VAL 5 HG23 0.04 0.03 -0.25 -0.04 0.95 0.72 3ih5B1 TYR 6 H 0.28 0.62 0.17 -0.55 8.29 8.81 3ih5B1 TYR 6 HA 0.14 0.05 0.82 -0.75 4.56 4.81 3ih5B1 TYR 6 HB2 0.13 0.02 0.02 -0.04 3.06 3.19 3ih5B1 TYR 6 HB3 0.08 0.08 0.12 -0.04 2.98 3.22 3ih5B1 TYR 6 HD2 0.04 0.01 -0.13 -0.04 7.15 7.04 3ih5B1 TYR 6 HE2 0.06 -0.09 -0.10 -0.04 6.85 6.68 3ih5B1 CYS 7 H -0.25 0.83 0.39 -0.55 8.50 8.93 3ih5B1 CYS 7 HA -0.12 0.06 0.75 -0.75 4.58 4.52 3ih5B1 CYS 7 HB2 -0.11 0.02 0.13 -0.04 2.97 2.96 3ih5B1 CYS 7 HB3 -0.09 -0.06 -0.06 -0.04 2.97 2.71 3ih5B1 GLU 8 H -0.10 0.13 0.23 -0.55 8.60 8.31 3ih5B1 GLU 8 HA -0.14 0.12 0.58 -0.75 4.29 4.09 3ih5B1 GLU 8 HB2 0.10 0.11 0.08 -0.04 2.09 2.34 3ih5B1 GLU 8 HB3 0.01 -0.10 0.19 -0.04 1.99 2.04 3ih5B1 GLU 8 HG2 0.03 -0.00 -0.25 -0.04 2.34 2.07 3ih5B1 GLU 8 HG3 0.06 0.04 0.04 -0.04 2.34 2.44 3ih5B1 ILE 9 H 0.08 0.21 0.22 -0.55 8.25 8.21 3ih5B1 ILE 9 HA 0.03 0.27 0.81 -0.75 4.18 4.53 3ih5B1 ILE 9 HB 0.12 0.10 0.08 -0.04 1.89 2.14 3ih5B1 ILE 9 HG12 -0.00 0.05 -0.39 -0.04 1.49 1.11 3ih5B1 ILE 9 HG13 0.02 -0.02 -0.26 -0.04 1.21 0.90 3ih5B1 ILE 9 HG23 0.12 -0.06 -0.22 -0.04 0.93 0.73 3ih5B1 ILE 9 HD13 -0.02 0.02 -0.51 -0.04 0.88 0.33 3ih5B1 GLU 10 H 0.05 0.82 0.17 -0.55 8.60 9.10 3ih5B1 GLU 10 HA 0.29 0.11 0.87 -0.75 4.29 4.81 3ih5B1 GLU 10 HB2 0.08 -0.02 -0.01 -0.04 2.09 2.10 3ih5B1 GLU 10 HB3 0.05 0.05 0.11 -0.04 1.99 2.16 3ih5B1 GLU 10 HG2 0.06 0.04 -0.17 -0.04 2.34 2.22 3ih5B1 GLU 10 HG3 0.12 -0.03 -0.02 -0.04 2.34 2.38 3ih5B1 GLU 11 H 0.23 0.16 0.09 -0.55 8.60 8.54 3ih5B1 GLU 11 HA -0.10 0.05 0.34 -0.75 4.29 3.83 3ih5B1 GLU 11 HB2 0.03 0.10 -0.09 -0.04 2.09 2.09 3ih5B1 GLU 11 HB3 0.00 0.04 0.23 -0.04 1.99 2.23 3ih5B1 GLU 11 HG2 0.07 0.03 0.07 -0.04 2.34 2.47 3ih5B1 GLU 11 HG3 0.13 -0.06 0.02 -0.04 2.34 2.39 3ih5B1 GLY 12 H -0.22 0.04 -0.25 -0.55 8.43 7.45 3ih5B1 GLY 12 HA2 -0.11 0.00 0.22 -0.51 4.01 3.61 3ih5B1 GLY 12 HA3 -0.08 0.12 0.24 -0.51 4.01 3.78 3ih5B1 ILE 13 H -0.02 0.42 -0.80 -0.55 8.25 7.30 3ih5B1 ILE 13 HA -0.01 0.16 0.93 -0.75 4.18 4.51 3ih5B1 ILE 13 HB 0.01 0.07 0.07 -0.04 1.89 1.99 3ih5B1 ILE 13 HG12 -0.00 0.00 -0.07 -0.04 1.49 1.38 3ih5B1 ILE 13 HG13 -0.01 0.11 -0.12 -0.04 1.21 1.15 3ih5B1 ILE 13 HG23 0.01 0.02 -0.14 -0.04 0.93 0.77 3ih5B1 ILE 13 HD13 0.00 -0.01 0.01 -0.04 0.88 0.83 3ih5B1 VAL 14 H -0.00 0.17 0.10 -0.55 8.24 7.95 3ih5B1 VAL 14 HA -0.02 0.20 0.60 -0.75 4.13 4.17 3ih5B1 VAL 14 HB -0.02 0.03 0.06 -0.04 2.12 2.15 3ih5B1 VAL 14 HG13 -0.07 0.04 -0.17 -0.04 0.97 0.73 3ih5B1 VAL 14 HG23 -0.02 0.00 -0.11 -0.04 0.95 0.79 3ih5B1 ALA 15 H -0.02 0.53 0.31 -0.55 8.40 8.67 3ih5B1 ALA 15 HA -0.01 0.10 0.34 -0.75 4.34 4.02 3ih5B1 ALA 15 HB3 -0.01 -0.03 0.12 -0.04 1.41 1.45 3ih5B1 ASP 16 H -0.01 0.17 0.19 -0.55 8.40 8.20 3ih5B1 ASP 16 HA -0.03 0.16 0.45 -0.75 4.63 4.45 3ih5B1 ASP 16 HB2 -0.01 -0.05 0.20 -0.04 2.71 2.81 3ih5B1 ASP 16 HB3 -0.01 0.04 0.02 -0.04 2.70 2.71 3ih5B1 VAL 17 H -0.02 0.08 -0.04 -0.55 8.24 7.71 3ih5B1 VAL 17 HA -0.02 0.07 0.37 -0.75 4.13 3.79 3ih5B1 VAL 17 HB -0.01 -0.08 0.10 -0.04 2.12 2.10 3ih5B1 VAL 17 HG13 -0.00 -0.00 -0.03 -0.04 0.97 0.89 3ih5B1 VAL 17 HG23 -0.00 0.05 -0.14 -0.04 0.95 0.81 3ih5B1 SER 18 H -0.03 0.02 -0.43 -0.55 8.46 7.46 3ih5B1 SER 18 HA -0.03 0.17 0.46 -0.75 4.49 4.34 3ih5B1 SER 18 HB2 -0.06 0.23 0.14 -0.04 3.95 4.21 3ih5B1 SER 18 HB3 -0.07 0.04 0.00 -0.04 3.93 3.85 3ih5B1 LEU 19 H -0.12 0.39 -0.08 -0.55 8.37 8.01 3ih5B1 LEU 19 HA -0.47 0.06 0.47 -0.75 4.35 3.66 3ih5B1 LEU 19 HB2 -0.18 0.03 0.12 -0.04 1.64 1.56 3ih5B1 LEU 19 HB3 -0.73 -0.02 0.04 -0.04 1.64 0.88 3ih5B1 LEU 19 HG -0.14 0.11 -0.06 -0.04 1.64 1.51 3ih5B1 LEU 19 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 3ih5B1 LEU 19 HD23 -0.24 -0.01 -0.02 -0.04 0.89 0.58 3ih5B1 GLU 20 H -0.09 0.57 -0.08 -0.55 8.60 8.44 3ih5B1 GLU 20 HA -0.04 0.09 0.32 -0.75 4.29 3.90 3ih5B1 GLU 20 HB2 -0.03 0.07 0.10 -0.04 2.09 2.19 3ih5B1 GLU 20 HB3 -0.01 0.10 -0.03 -0.04 1.99 2.01 3ih5B1 GLU 20 HG2 -0.01 0.02 -0.15 -0.04 2.34 2.16 3ih5B1 GLU 20 HG3 -0.03 0.06 -0.02 -0.04 2.34 2.30 3ih5B1 LEU 21 H -0.06 0.30 -0.47 -0.55 8.37 7.59 3ih5B1 LEU 21 HA -0.01 0.05 0.47 -0.75 4.35 4.11 3ih5B1 LEU 21 HB2 -0.01 0.09 0.07 -0.04 1.64 1.74 3ih5B1 LEU 21 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.54 3ih5B1 LEU 21 HG -0.01 0.04 -0.05 -0.04 1.64 1.58 3ih5B1 LEU 21 HD13 0.03 -0.06 -0.17 -0.04 0.93 0.68 3ih5B1 LEU 21 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.77 3ih5B1 LEU 22 H -0.12 0.45 -0.07 -0.55 8.37 8.08 3ih5B1 LEU 22 HA -0.04 0.03 0.52 -0.75 4.35 4.10 3ih5B1 LEU 22 HB2 -0.35 0.13 0.21 -0.04 1.64 1.59 3ih5B1 LEU 22 HB3 -0.07 -0.01 -0.07 -0.04 1.64 1.45 3ih5B1 LEU 22 HG -0.13 0.16 -0.02 -0.04 1.64 1.61 3ih5B1 LEU 22 HD13 -0.17 -0.02 -0.05 -0.04 0.93 0.64 3ih5B1 LEU 22 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.70 3ih5B1 THR 23 H -0.08 0.47 -0.18 -0.55 8.28 7.95 3ih5B1 THR 23 HA 0.07 0.13 0.44 -0.75 4.39 4.28 3ih5B1 THR 23 HB 0.02 0.31 0.30 -0.04 4.32 4.90 3ih5B1 THR 23 HG23 0.05 0.02 -0.06 -0.04 1.22 1.19 3ih5B1 LYS 24 H -0.01 0.51 0.00 -0.55 8.42 8.37 3ih5B1 LYS 24 HA 0.01 0.02 0.44 -0.75 4.32 4.03 3ih5B1 LYS 24 HB2 0.00 0.11 0.10 -0.04 1.87 2.05 3ih5B1 LYS 24 HB3 0.00 0.00 0.07 -0.04 1.79 1.83 3ih5B1 LYS 24 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.32 3ih5B1 LYS 24 HG3 0.01 -0.02 -0.19 -0.04 1.46 1.21 3ih5B1 LYS 24 HD2 0.01 -0.06 0.12 -0.04 1.69 1.71 3ih5B1 LYS 24 HD3 0.01 0.05 0.01 -0.04 1.68 1.71 3ih5B1 LYS 24 HE2 0.01 -0.10 0.06 -0.04 2.99 2.92 3ih5B1 LYS 24 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 3ih5B1 GLY 25 H -0.00 0.64 -0.30 -0.55 8.43 8.22 3ih5B1 GLY 25 HA2 0.01 -0.04 0.35 -0.51 4.01 3.82 3ih5B1 GLY 25 HA3 0.00 0.10 0.23 -0.51 4.01 3.83 3ih5B1 ARG 26 H -0.01 0.56 -0.30 -0.55 8.46 8.16 3ih5B1 ARG 26 HA -0.03 -0.01 0.43 -0.75 4.34 3.98 3ih5B1 ARG 26 HB2 -0.02 0.22 0.24 -0.04 1.90 2.30 3ih5B1 ARG 26 HB3 -0.01 0.00 0.12 -0.04 1.80 1.87 3ih5B1 ARG 26 HG2 -0.12 0.09 0.20 -0.04 1.67 1.80 3ih5B1 ARG 26 HG3 -0.07 -0.06 0.04 -0.04 1.67 1.54 3ih5B1 ARG 26 HD2 -0.03 -0.07 0.00 -0.04 3.22 3.08 3ih5B1 ARG 26 HD3 -0.03 -0.08 0.20 -0.04 3.22 3.27 3ih5B1 SER 27 H -0.00 0.48 -0.05 -0.55 8.46 8.34 3ih5B1 SER 27 HA -0.00 -0.01 0.43 -0.75 4.49 4.16 3ih5B1 SER 27 HB2 0.00 0.13 0.14 -0.04 3.95 4.18 3ih5B1 SER 27 HB3 -0.00 -0.08 0.02 -0.04 3.93 3.84 3ih5B1 LEU 28 H 0.00 0.61 -0.15 -0.55 8.37 8.28 3ih5B1 LEU 28 HA -0.01 -0.03 0.37 -0.75 4.35 3.94 3ih5B1 LEU 28 HB2 0.01 0.11 0.08 -0.04 1.64 1.80 3ih5B1 LEU 28 HB3 0.00 -0.04 -0.10 -0.04 1.64 1.47 3ih5B1 LEU 28 HG 0.00 0.09 -0.03 -0.04 1.64 1.67 3ih5B1 LEU 28 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.70 3ih5B1 LEU 28 HD23 -0.00 -0.01 -0.26 -0.04 0.89 0.58 3ih5B1 ALA 29 H -0.00 0.81 -0.09 -0.55 8.40 8.58 3ih5B1 ALA 29 HA 0.01 -0.04 0.35 -0.75 4.34 3.90 3ih5B1 ALA 29 HB3 -0.00 0.05 -0.03 -0.04 1.41 1.39 3ih5B1 ASN 30 H -0.00 0.68 -0.19 -0.55 8.53 8.47 3ih5B1 ASN 30 HA 0.01 -0.01 0.50 -0.75 4.76 4.50 3ih5B1 ASN 30 HB2 0.00 0.22 0.20 -0.04 2.88 3.26 3ih5B1 ASN 30 HB3 0.00 -0.11 0.03 -0.04 2.79 2.67 3ih5B1 ASN 30 HD21 -0.00 -0.06 -0.07 -0.04 7.03 6.86 3ih5B1 ASN 30 HD22 0.00 -0.05 -0.00 -0.04 7.74 7.65 3ih5B1 GLU 31 H -0.00 0.43 -0.21 -0.55 8.60 8.27 3ih5B1 GLU 31 HA -0.00 -0.01 0.41 -0.75 4.29 3.94 3ih5B1 GLU 31 HB2 -0.01 0.08 0.16 -0.04 2.09 2.28 3ih5B1 GLU 31 HB3 -0.01 0.06 0.07 -0.04 1.99 2.06 3ih5B1 GLU 31 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.28 3ih5B1 GLU 31 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.31 3ih5B1 LEU 32 H 0.00 0.46 -0.15 -0.55 8.37 8.14 3ih5B1 LEU 32 HA 0.00 0.04 0.54 -0.75 4.35 4.18 3ih5B1 LEU 32 HB2 0.01 0.01 0.01 -0.04 1.64 1.63 3ih5B1 LEU 32 HB3 0.01 0.00 0.02 -0.04 1.64 1.64 3ih5B1 LEU 32 HG -0.00 0.06 -0.06 -0.04 1.64 1.60 3ih5B1 LEU 32 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.74 3ih5B1 LEU 32 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.79 3ih5B1 ASN 33 H 0.01 0.26 -0.57 -0.55 8.53 7.67 3ih5B1 ASN 33 HA 0.01 0.01 0.37 -0.75 4.76 4.40 3ih5B1 ASN 33 HB2 0.01 0.11 0.06 -0.04 2.88 3.02 3ih5B1 ASN 33 HB3 0.01 -0.11 0.21 -0.04 2.79 2.86 3ih5B1 ASN 33 HD21 0.00 -0.08 -0.02 -0.04 7.03 6.90 3ih5B1 ASN 33 HD22 0.01 0.02 -0.19 -0.04 7.74 7.54 3ih5B1 CYS 34 H 0.01 0.46 0.04 -0.55 8.50 8.46 3ih5B1 CYS 34 HA 0.02 0.13 0.59 -0.75 4.58 4.57 3ih5B1 CYS 34 HB2 0.03 -0.06 0.16 -0.04 2.97 3.06 3ih5B1 CYS 34 HB3 0.02 0.16 -0.14 -0.04 2.97 2.98 3ih5B1 GLN 35 H 0.02 0.14 0.11 -0.55 8.47 8.19 3ih5B1 GLN 35 HA 0.01 0.20 0.81 -0.75 4.36 4.63 3ih5B1 GLN 35 HB2 0.00 0.01 0.04 -0.04 2.15 2.16 3ih5B1 GLN 35 HB3 -0.01 -0.04 0.01 -0.04 2.02 1.94 3ih5B1 GLN 35 HG2 0.02 0.02 -0.03 -0.04 2.40 2.37 3ih5B1 GLN 35 HG3 0.02 0.02 -0.13 -0.04 2.39 2.26 3ih5B1 GLN 35 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.89 3ih5B1 GLN 35 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.65 3ih5B1 LEU 36 H -0.01 0.14 0.24 -0.55 8.37 8.19 3ih5B1 LEU 36 HA -0.07 0.31 1.03 -0.75 4.35 4.87 3ih5B1 LEU 36 HB2 -0.03 0.08 -0.01 -0.04 1.64 1.64 3ih5B1 LEU 36 HB3 -0.04 0.04 0.26 -0.04 1.64 1.86 3ih5B1 LEU 36 HG -0.05 -0.11 -0.40 -0.04 1.64 1.04 3ih5B1 LEU 36 HD13 -0.02 0.03 -0.15 -0.04 0.93 0.74 3ih5B1 LEU 36 HD23 -0.05 -0.01 -0.36 -0.04 0.89 0.43 3ih5B1 GLU 37 H -0.26 0.86 0.35 -0.55 8.60 9.00 3ih5B1 GLU 37 HA -0.14 0.18 1.09 -0.75 4.29 4.66 3ih5B1 GLU 37 HB2 -1.74 -0.02 -0.06 -0.04 2.09 0.22 3ih5B1 GLU 37 HB3 -0.32 0.05 0.08 -0.04 1.99 1.77 3ih5B1 GLU 37 HG2 -0.18 -0.06 -0.41 -0.04 2.34 1.66 3ih5B1 GLU 37 HG3 -0.40 0.03 -0.27 -0.04 2.34 1.66 3ih5B1 ALA 38 H 0.03 0.54 0.46 -0.55 8.40 8.88 3ih5B1 ALA 38 HA 0.11 0.28 1.10 -0.75 4.34 5.07 3ih5B1 ALA 38 HB3 0.03 -0.02 -0.04 -0.04 1.41 1.34 3ih5B1 VAL 39 H 0.19 0.59 0.41 -0.55 8.24 8.87 3ih5B1 VAL 39 HA 0.30 0.23 1.00 -0.75 4.13 4.91 3ih5B1 VAL 39 HB 0.29 -0.06 0.07 -0.04 2.12 2.38 3ih5B1 VAL 39 HG13 0.19 -0.01 -0.15 -0.04 0.97 0.97 3ih5B1 VAL 39 HG23 0.40 0.02 -0.19 -0.04 0.95 1.13 3ih5B1 VAL 40 H 0.19 0.69 0.32 -0.55 8.24 8.90 3ih5B1 VAL 40 HA -0.09 0.25 0.85 -0.75 4.13 4.38 3ih5B1 VAL 40 HB 0.00 0.02 -0.18 -0.04 2.12 1.91 3ih5B1 VAL 40 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.86 3ih5B1 VAL 40 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 3ih5B1 ALA 41 H 0.02 0.28 0.14 -0.55 8.40 8.29 3ih5B1 ALA 41 HA 0.12 0.25 1.03 -0.75 4.34 4.98 3ih5B1 ALA 41 HB3 -0.19 0.00 0.01 -0.04 1.41 1.19 3ih5B1 GLY 42 H 0.10 0.71 0.33 -0.55 8.43 9.02 3ih5B1 GLY 42 HA2 0.23 0.13 0.22 -0.51 4.01 4.08 3ih5B1 GLY 42 HA3 0.13 -0.00 0.20 -0.51 4.01 3.83 3ih5B1 THR 43 H 0.03 0.25 0.05 -0.55 8.28 8.06 3ih5B1 THR 43 HA 0.05 0.03 0.93 -0.75 4.39 4.65 3ih5B1 THR 43 HB 0.11 0.05 -0.10 -0.04 4.32 4.34 3ih5B1 THR 43 HG23 0.02 0.02 -0.01 -0.04 1.22 1.20 3ih5B1 GLY 44 H 0.02 0.10 0.04 -0.55 8.43 8.04 3ih5B1 GLY 44 HA2 -0.00 0.02 0.29 -0.51 4.01 3.81 3ih5B1 GLY 44 HA3 -0.01 0.15 0.45 -0.51 4.01 4.09 3ih5B1 LEU 45 H 0.00 0.12 -0.10 -0.55 8.37 7.85 3ih5B1 LEU 45 HA -0.01 0.26 0.66 -0.75 4.35 4.50 3ih5B1 LEU 45 HB2 0.01 0.03 -0.04 -0.04 1.64 1.60 3ih5B1 LEU 45 HB3 0.00 0.01 -0.06 -0.04 1.64 1.55 3ih5B1 LEU 45 HG 0.02 -0.16 -0.65 -0.04 1.64 0.81 3ih5B1 LEU 45 HD13 0.05 -0.00 -0.37 -0.04 0.93 0.56 3ih5B1 LEU 45 HD23 -0.01 0.05 -0.42 -0.04 0.89 0.47 3ih5B1 LYS 46 H -0.01 0.23 -0.24 -0.55 8.42 7.85 3ih5B1 LYS 46 HA -0.01 0.13 0.42 -0.75 4.32 4.10 3ih5B1 LYS 46 HB2 -0.01 -0.00 0.07 -0.04 1.87 1.89 3ih5B1 LYS 46 HB3 -0.01 0.07 -0.01 -0.04 1.79 1.80 3ih5B1 LYS 46 HG2 -0.01 -0.13 -0.07 -0.04 1.46 1.22 3ih5B1 LYS 46 HG3 -0.01 0.06 -0.02 -0.04 1.46 1.46 3ih5B1 LYS 46 HD2 -0.01 0.06 0.00 -0.04 1.69 1.70 3ih5B1 LYS 46 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 3ih5B1 LYS 46 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 3ih5B1 LYS 46 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.87 3ih5B1 GLU 47 H -0.01 0.14 -0.09 -0.55 8.60 8.10 3ih5B1 GLU 47 HA -0.01 0.24 0.77 -0.75 4.29 4.53 3ih5B1 GLU 47 HB2 -0.00 0.04 0.10 -0.04 2.09 2.19 3ih5B1 GLU 47 HB3 -0.00 0.04 0.13 -0.04 1.99 2.12 3ih5B1 GLU 47 HG2 -0.01 -0.13 -0.07 -0.04 2.34 2.10 3ih5B1 GLU 47 HG3 -0.01 0.06 -0.01 -0.04 2.34 2.34 3ih5B1 ILE 48 H -0.01 0.33 -0.69 -0.55 8.25 7.33 3ih5B1 ILE 48 HA 0.00 0.15 0.39 -0.75 4.18 3.97 3ih5B1 ILE 48 HB -0.00 -0.08 -0.11 -0.04 1.89 1.66 3ih5B1 ILE 48 HG12 0.00 -0.00 -0.17 -0.04 1.49 1.28 3ih5B1 ILE 48 HG13 0.00 -0.01 -0.15 -0.04 1.21 1.02 3ih5B1 ILE 48 HG23 0.00 0.04 -0.17 -0.04 0.93 0.76 3ih5B1 ILE 48 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.75 3ih5B1 GLU 49 H -0.00 0.20 -0.14 -0.55 8.60 8.10 3ih5B1 GLU 49 HA 0.01 0.04 0.28 -0.75 4.29 3.87 3ih5B1 GLU 49 HB2 0.01 0.09 -0.12 -0.04 2.09 2.02 3ih5B1 GLU 49 HB3 0.00 0.06 0.05 -0.04 1.99 2.07 3ih5B1 GLU 49 HG2 -0.02 0.07 0.02 -0.04 2.34 2.38 3ih5B1 GLU 49 HG3 -0.01 -0.06 0.04 -0.04 2.34 2.27 3ih5B1 LYS 50 H 0.01 0.19 -0.80 -0.55 8.42 7.26 3ih5B1 LYS 50 HA 0.02 0.13 0.32 -0.75 4.32 4.03 3ih5B1 LYS 50 HB2 0.01 0.17 0.05 -0.04 1.87 2.06 3ih5B1 LYS 50 HB3 0.01 0.02 0.06 -0.04 1.79 1.83 3ih5B1 LYS 50 HG2 0.01 0.06 -0.01 -0.04 1.46 1.48 3ih5B1 LYS 50 HG3 0.00 -0.12 -0.07 -0.04 1.46 1.23 3ih5B1 LYS 50 HD2 0.00 0.01 0.03 -0.04 1.69 1.70 3ih5B1 LYS 50 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 3ih5B1 LYS 50 HE2 -0.00 -0.06 0.01 -0.04 2.99 2.90 3ih5B1 LYS 50 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.94 3ih5B1 GLN 51 H 0.03 0.43 -0.17 -0.55 8.47 8.22 3ih5B1 GLN 51 HA 0.07 0.18 0.83 -0.75 4.36 4.69 3ih5B1 GLN 51 HB2 0.03 0.01 0.02 -0.04 2.15 2.17 3ih5B1 GLN 51 HB3 0.05 -0.03 0.14 -0.04 2.02 2.14 3ih5B1 GLN 51 HG2 0.03 0.02 -0.01 -0.04 2.40 2.39 3ih5B1 GLN 51 HG3 0.02 0.03 0.05 -0.04 2.39 2.45 3ih5B1 GLN 51 HE21 -0.01 0.35 0.21 -0.04 6.97 7.49 3ih5B1 GLN 51 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.66 3ih5B1 ILE 52 H 0.06 0.26 -0.39 -0.55 8.25 7.63 3ih5B1 ILE 52 HA 0.12 0.19 0.76 -0.75 4.18 4.50 3ih5B1 ILE 52 HB 0.03 -0.02 -0.00 -0.04 1.89 1.86 3ih5B1 ILE 52 HG12 -0.01 0.04 -0.23 -0.04 1.49 1.25 3ih5B1 ILE 52 HG13 0.02 -0.05 -0.34 -0.04 1.21 0.80 3ih5B1 ILE 52 HG23 0.02 0.00 -0.25 -0.04 0.93 0.66 3ih5B1 ILE 52 HD13 0.00 -0.02 -0.22 -0.04 0.88 0.60 3ih5B1 LEU 53 H 0.06 0.59 0.21 -0.55 8.37 8.69 3ih5B1 LEU 53 HA 0.08 -0.03 0.28 -0.75 4.35 3.93 3ih5B1 LEU 53 HB2 0.06 0.09 0.09 -0.04 1.64 1.84 3ih5B1 LEU 53 HB3 0.13 0.15 -0.07 -0.04 1.64 1.81 3ih5B1 LEU 53 HG 0.03 -0.09 0.07 -0.04 1.64 1.61 3ih5B1 LEU 53 HD13 0.03 -0.01 0.00 -0.04 0.93 0.92 3ih5B1 LEU 53 HD23 0.06 0.03 -0.15 -0.04 0.89 0.78 3ih5B1 PRO 54 HA 0.02 0.16 0.46 -0.51 4.44 4.56 3ih5B1 PRO 54 HB2 -0.31 0.01 -0.16 -0.04 2.28 1.78 3ih5B1 PRO 54 HB3 -0.13 -0.07 -0.04 -0.04 2.02 1.75 3ih5B1 PRO 54 HG2 -0.02 0.12 -0.03 -0.04 2.03 2.05 3ih5B1 PRO 54 HG3 -0.01 0.15 0.07 -0.04 2.03 2.19 3ih5B1 PRO 54 HD2 0.08 0.01 -0.60 -0.04 3.68 3.13 3ih5B1 PRO 54 HD3 0.04 0.12 0.01 -0.04 3.65 3.78 3ih5B1 TYR 55 H 0.10 0.53 -0.52 -0.55 8.29 7.85 3ih5B1 TYR 55 HA -0.10 -0.02 0.49 -0.75 4.56 4.17 3ih5B1 TYR 55 HB2 -0.07 0.18 0.03 -0.04 3.06 3.16 3ih5B1 TYR 55 HB3 -0.08 0.02 -0.06 -0.04 2.98 2.82 3ih5B1 TYR 55 HD2 -0.04 0.17 -0.09 -0.04 7.15 7.15 3ih5B1 TYR 55 HE2 -0.02 -0.03 -0.14 -0.04 6.85 6.62 3ih5B1 GLY 56 H -0.34 0.42 -0.28 -0.55 8.43 7.68 3ih5B1 GLY 56 HA2 -2.04 -0.00 0.18 -0.51 4.01 1.64 3ih5B1 GLY 56 HA3 -0.52 0.19 0.75 -0.51 4.01 3.92 3ih5B1 VAL 57 H -0.14 0.10 -0.01 -0.55 8.24 7.64 3ih5B1 VAL 57 HA -0.04 0.18 0.53 -0.75 4.13 4.05 3ih5B1 VAL 57 HB 0.03 -0.09 -0.12 -0.04 2.12 1.90 3ih5B1 VAL 57 HG13 -0.01 -0.04 -0.37 -0.04 0.97 0.51 3ih5B1 VAL 57 HG23 0.00 0.00 -0.25 -0.04 0.95 0.66 3ih5B1 ASP 58 H 0.03 0.43 0.37 -0.55 8.40 8.68 3ih5B1 ASP 58 HA 0.15 0.12 0.54 -0.75 4.63 4.69 3ih5B1 ASP 58 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 3ih5B1 ASP 58 HB3 0.03 -0.03 0.10 -0.04 2.70 2.76 3ih5B1 LYS 59 H -0.03 0.34 0.00 -0.55 8.42 8.17 3ih5B1 LYS 59 HA -0.09 0.30 0.92 -0.75 4.32 4.70 3ih5B1 LYS 59 HB2 -0.04 -0.03 -0.25 -0.04 1.87 1.51 3ih5B1 LYS 59 HB3 -0.08 -0.05 0.06 -0.04 1.79 1.68 3ih5B1 LYS 59 HG2 -0.32 -0.03 -0.12 -0.04 1.46 0.95 3ih5B1 LYS 59 HG3 -0.11 0.04 0.04 -0.04 1.46 1.39 3ih5B1 LYS 59 HD2 0.02 0.00 -0.09 -0.04 1.69 1.58 3ih5B1 LYS 59 HD3 0.11 0.01 -0.09 -0.04 1.68 1.68 3ih5B1 LYS 59 HE2 0.05 -0.03 -0.07 -0.04 2.99 2.90 3ih5B1 LYS 59 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 3ih5B1 LEU 60 H -0.12 0.63 0.23 -0.55 8.37 8.56 3ih5B1 LEU 60 HA 0.00 0.16 1.04 -0.75 4.35 4.79 3ih5B1 LEU 60 HB2 -0.00 0.01 -0.12 -0.04 1.64 1.49 3ih5B1 LEU 60 HB3 -0.04 -0.02 0.05 -0.04 1.64 1.59 3ih5B1 LEU 60 HG 0.01 0.01 -0.52 -0.04 1.64 1.09 3ih5B1 LEU 60 HD13 0.04 0.01 -0.24 -0.04 0.93 0.70 3ih5B1 LEU 60 HD23 0.00 -0.03 -0.18 -0.04 0.89 0.64 3ih5B1 HIS 61 H 0.24 0.77 0.33 -0.55 8.41 9.20 3ih5B1 HIS 61 HA 0.04 0.19 0.96 -0.75 4.63 5.06 3ih5B1 HIS 61 HB2 0.30 -0.02 0.27 -0.04 3.26 3.77 3ih5B1 HIS 61 HB3 0.29 -0.03 0.03 -0.04 3.20 3.45 3ih5B1 HIS 61 HD2 0.20 0.16 -0.02 -0.04 6.97 7.27 3ih5B1 HIS 61 HE1 0.26 0.03 -0.09 -0.04 7.75 7.90 3ih5B1 VAL 62 H -0.09 0.80 0.44 -0.55 8.24 8.83 3ih5B1 VAL 62 HA 0.07 0.23 0.98 -0.75 4.13 4.66 3ih5B1 VAL 62 HB -0.08 -0.03 0.11 -0.04 2.12 2.08 3ih5B1 VAL 62 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.75 3ih5B1 VAL 62 HG23 -0.02 0.02 -0.25 -0.04 0.95 0.67 3ih5B1 PHE 63 H 0.23 0.69 0.33 -0.55 8.34 9.04 3ih5B1 PHE 63 HA 0.04 0.14 0.93 -0.75 4.62 4.99 3ih5B1 PHE 63 HB2 -0.06 0.01 0.24 -0.04 3.15 3.30 3ih5B1 PHE 63 HB3 -0.04 -0.05 0.03 -0.04 3.06 2.96 3ih5B1 PHE 63 HD2 -0.05 0.02 -0.15 -0.04 7.28 7.06 3ih5B1 PHE 63 HE2 -0.69 0.03 -0.16 -0.04 7.38 6.53 3ih5B1 PHE 63 HZ -1.43 0.07 -0.10 -0.04 7.32 5.83 3ih5B1 ASP 64 H 0.06 0.30 0.07 -0.55 8.40 8.28 3ih5B1 ASP 64 HA 0.07 0.44 0.97 -0.75 4.63 5.36 3ih5B1 ASP 64 HB2 0.02 0.03 -0.10 -0.04 2.71 2.62 3ih5B1 ASP 64 HB3 0.02 0.06 0.14 -0.04 2.70 2.89 3ih5B1 ALA 65 H 0.08 0.71 0.35 -0.55 8.40 8.99 3ih5B1 ALA 65 HA 0.05 0.11 0.62 -0.75 4.34 4.38 3ih5B1 ALA 65 HB3 0.07 0.02 -0.06 -0.04 1.41 1.40 3ih5B1 GLU 66 H 0.05 0.20 0.15 -0.55 8.60 8.44 3ih5B1 GLU 66 HA 0.06 0.07 0.27 -0.75 4.29 3.94 3ih5B1 GLU 66 HB2 0.04 -0.01 0.12 -0.04 2.09 2.20 3ih5B1 GLU 66 HB3 0.04 0.01 0.10 -0.04 1.99 2.10 3ih5B1 GLU 66 HG2 0.04 0.04 -0.05 -0.04 2.34 2.33 3ih5B1 GLU 66 HG3 0.06 0.03 0.16 -0.04 2.34 2.54 3ih5B1 GLY 67 H 0.06 0.02 -0.30 -0.55 8.43 7.66 3ih5B1 GLY 67 HA2 0.06 0.26 0.65 -0.51 4.01 4.48 3ih5B1 GLY 67 HA3 0.04 -0.00 0.25 -0.51 4.01 3.78 3ih5B1 LEU 68 H 0.11 0.31 -0.37 -0.55 8.37 7.86 3ih5B1 LEU 68 HA 0.15 0.13 0.56 -0.75 4.35 4.44 3ih5B1 LEU 68 HB2 0.12 0.12 -0.05 -0.04 1.64 1.79 3ih5B1 LEU 68 HB3 0.08 -0.00 -0.15 -0.04 1.64 1.53 3ih5B1 LEU 68 HG 0.06 -0.16 -0.21 -0.04 1.64 1.29 3ih5B1 LEU 68 HD13 0.06 -0.01 -0.15 -0.04 0.93 0.79 3ih5B1 LEU 68 HD23 -0.05 0.03 -0.18 -0.04 0.89 0.65 3ih5B1 TYR 69 H 0.20 0.22 -0.25 -0.55 8.29 7.91 3ih5B1 TYR 69 HA 0.12 0.03 0.60 -0.75 4.56 4.56 3ih5B1 TYR 69 HB2 0.10 -0.07 -0.07 -0.04 3.06 2.98 3ih5B1 TYR 69 HB3 0.07 0.01 0.06 -0.04 2.98 3.07 3ih5B1 TYR 69 HD2 0.07 0.09 -0.11 -0.04 7.15 7.16 3ih5B1 TYR 69 HE2 0.04 0.10 0.02 -0.04 6.85 6.98 3ih5B1 PRO 70 HA -1.09 0.00 0.38 -0.51 4.44 3.22 3ih5B1 PRO 70 HB2 -0.17 0.15 -0.06 -0.04 2.28 2.16 3ih5B1 PRO 70 HB3 -0.37 -0.04 0.15 -0.04 2.02 1.72 3ih5B1 PRO 70 HG2 -0.11 0.05 0.08 -0.04 2.03 2.01 3ih5B1 PRO 70 HG3 -0.29 -0.02 0.08 -0.04 2.03 1.76 3ih5B1 PRO 70 HD2 -0.05 0.10 0.22 -0.04 3.68 3.90 3ih5B1 PRO 70 HD3 0.01 0.13 0.28 -0.04 3.65 4.04 3ih5B1 TYR 71 H -0.12 0.04 0.17 -0.55 8.29 7.82 3ih5B1 TYR 71 HA -0.35 0.16 0.48 -0.75 4.56 4.10 3ih5B1 TYR 71 HB2 -0.24 0.02 0.19 -0.04 3.06 2.98 3ih5B1 TYR 71 HB3 -0.19 -0.06 0.17 -0.04 2.98 2.86 3ih5B1 TYR 71 HD2 -0.57 0.01 -0.09 -0.04 7.15 6.47 3ih5B1 TYR 71 HE2 -0.14 0.01 -0.09 -0.04 6.85 6.59 3ih5B1 THR 72 H -0.57 0.26 0.25 -0.55 8.28 7.67 3ih5B1 THR 72 HA -0.34 0.14 0.42 -0.75 4.39 3.85 3ih5B1 THR 72 HB -0.13 -0.08 0.11 -0.04 4.32 4.17 3ih5B1 THR 72 HG23 -0.07 0.05 -0.15 -0.04 1.22 1.00 3ih5B1 SER 73 H -0.23 0.19 0.11 -0.55 8.46 7.99 3ih5B1 SER 73 HA -0.38 0.05 0.04 -0.75 4.49 3.45 3ih5B1 SER 73 HB2 -0.07 0.04 0.08 -0.04 3.95 3.95 3ih5B1 SER 73 HB3 -0.02 0.07 -0.00 -0.04 3.93 3.94 3ih5B1 LEU 74 H -0.11 0.07 -0.07 -0.55 8.37 7.70 3ih5B1 LEU 74 HA -0.06 0.09 0.29 -0.75 4.35 3.92 3ih5B1 LEU 74 HB2 -0.04 -0.07 0.12 -0.04 1.64 1.61 3ih5B1 LEU 74 HB3 -0.02 0.12 0.03 -0.04 1.64 1.73 3ih5B1 LEU 74 HG -0.01 0.07 0.01 -0.04 1.64 1.66 3ih5B1 LEU 74 HD13 -0.02 0.04 -0.07 -0.04 0.93 0.84 3ih5B1 LEU 74 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 3ih5B1 PRO 75 HA -0.04 -0.00 0.48 -0.51 4.44 4.37 3ih5B1 PRO 75 HB2 0.11 0.03 0.07 -0.04 2.28 2.44 3ih5B1 PRO 75 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.96 3ih5B1 PRO 75 HG2 -0.01 0.10 0.03 -0.04 2.03 2.11 3ih5B1 PRO 75 HG3 -0.00 0.09 0.01 -0.04 2.03 2.09 3ih5B1 PRO 75 HD2 -0.13 0.16 -0.40 -0.04 3.68 3.27 3ih5B1 PRO 75 HD3 -0.04 0.08 0.06 -0.04 3.65 3.70 3ih5B1 HIS 76 H 0.08 0.37 -0.07 -0.55 8.41 8.25 3ih5B1 HIS 76 HA -0.09 0.02 0.40 -0.75 4.63 4.21 3ih5B1 HIS 76 HB2 -0.11 0.08 0.09 -0.04 3.26 3.28 3ih5B1 HIS 76 HB3 0.07 -0.01 -0.01 -0.04 3.20 3.21 3ih5B1 HIS 76 HD2 -0.13 -0.04 0.10 -0.04 6.97 6.85 3ih5B1 HIS 76 HE1 0.29 0.09 0.13 -0.04 7.75 8.21 3ih5B1 THR 77 H -0.04 0.49 -0.20 -0.55 8.28 7.98 3ih5B1 THR 77 HA -0.09 0.01 0.39 -0.75 4.39 3.95 3ih5B1 THR 77 HB -0.06 0.07 0.17 -0.04 4.32 4.46 3ih5B1 THR 77 HG23 -0.06 -0.01 -0.20 -0.04 1.22 0.91 3ih5B1 SER 78 H -0.08 0.60 -0.01 -0.55 8.46 8.43 3ih5B1 SER 78 HA -0.08 0.03 0.42 -0.75 4.49 4.11 3ih5B1 SER 78 HB2 -0.05 0.15 0.07 -0.04 3.95 4.08 3ih5B1 SER 78 HB3 -0.05 -0.03 0.12 -0.04 3.93 3.92 3ih5B1 ILE 79 H -0.18 0.39 -0.28 -0.55 8.25 7.63 3ih5B1 ILE 79 HA -0.27 0.07 0.38 -0.75 4.18 3.60 3ih5B1 ILE 79 HB -0.41 0.11 0.13 -0.04 1.89 1.67 3ih5B1 ILE 79 HG12 -0.44 -0.08 -0.14 -0.04 1.49 0.78 3ih5B1 ILE 79 HG13 -0.23 0.18 -0.04 -0.04 1.21 1.08 3ih5B1 ILE 79 HG23 -1.35 -0.02 -0.22 -0.04 0.93 -0.71 3ih5B1 ILE 79 HD13 -0.38 -0.05 -0.13 -0.04 0.88 0.28 3ih5B1 LEU 80 H -0.32 0.51 -0.05 -0.55 8.37 7.96 3ih5B1 LEU 80 HA -0.78 -0.02 0.42 -0.75 4.35 3.22 3ih5B1 LEU 80 HB2 -0.32 0.11 0.14 -0.04 1.64 1.52 3ih5B1 LEU 80 HB3 -0.73 0.03 -0.07 -0.04 1.64 0.84 3ih5B1 LEU 80 HG -0.25 0.07 0.02 -0.04 1.64 1.44 3ih5B1 LEU 80 HD13 -0.21 -0.01 -0.09 -0.04 0.93 0.57 3ih5B1 LEU 80 HD23 -0.32 -0.03 -0.10 -0.04 0.89 0.39 3ih5B1 VAL 81 H -0.22 0.63 -0.09 -0.55 8.24 8.01 3ih5B1 VAL 81 HA -0.10 0.06 0.26 -0.75 4.13 3.60 3ih5B1 VAL 81 HB -0.09 0.00 0.11 -0.04 2.12 2.10 3ih5B1 VAL 81 HG13 -0.03 0.00 -0.17 -0.04 0.97 0.73 3ih5B1 VAL 81 HG23 -0.07 0.05 0.00 -0.04 0.95 0.89 3ih5B1 ASN 82 H -0.11 0.58 -0.21 -0.55 8.53 8.25 3ih5B1 ASN 82 HA -0.01 0.05 0.50 -0.75 4.76 4.55 3ih5B1 ASN 82 HB2 0.08 0.14 0.25 -0.04 2.88 3.31 3ih5B1 ASN 82 HB3 0.05 -0.07 0.07 -0.04 2.79 2.79 3ih5B1 ASN 82 HD21 -0.04 -0.18 -0.00 -0.04 7.03 6.77 3ih5B1 ASN 82 HD22 -0.02 0.38 0.09 -0.04 7.74 8.15 3ih5B1 LEU 83 H -0.13 0.63 -0.02 -0.55 8.37 8.29 3ih5B1 LEU 83 HA 0.15 -0.02 0.46 -0.75 4.35 4.19 3ih5B1 LEU 83 HB2 -0.31 -0.01 0.10 -0.04 1.64 1.37 3ih5B1 LEU 83 HB3 -0.41 0.09 0.12 -0.04 1.64 1.40 3ih5B1 LEU 83 HG -0.13 0.03 -0.20 -0.04 1.64 1.30 3ih5B1 LEU 83 HD13 -0.18 -0.02 0.01 -0.04 0.93 0.70 3ih5B1 LEU 83 HD23 -0.15 -0.02 -0.09 -0.04 0.89 0.59 3ih5B1 PHE 84 H -0.17 0.72 -0.18 -0.55 8.34 8.16 3ih5B1 PHE 84 HA -0.27 -0.03 0.41 -0.75 4.62 3.97 3ih5B1 PHE 84 HB2 -0.12 0.13 0.04 -0.04 3.15 3.16 3ih5B1 PHE 84 HB3 -0.15 0.04 0.01 -0.04 3.06 2.91 3ih5B1 PHE 84 HD2 -0.33 -0.01 -0.20 -0.04 7.28 6.69 3ih5B1 PHE 84 HE2 -0.36 -0.05 -0.15 -0.04 7.38 6.78 3ih5B1 PHE 84 HZ -0.01 -0.08 -0.15 -0.04 7.32 7.04 3ih5B1 LYS 85 H 0.05 0.28 -0.46 -0.55 8.42 7.73 3ih5B1 LYS 85 HA 0.03 0.09 0.49 -0.75 4.32 4.17 3ih5B1 LYS 85 HB2 0.02 0.12 0.23 -0.04 1.87 2.20 3ih5B1 LYS 85 HB3 0.02 -0.09 0.02 -0.04 1.79 1.69 3ih5B1 LYS 85 HG2 0.01 -0.06 0.05 -0.04 1.46 1.43 3ih5B1 LYS 85 HG3 0.02 0.07 0.05 -0.04 1.46 1.56 3ih5B1 LYS 85 HD2 -0.01 0.05 -0.14 -0.04 1.69 1.54 3ih5B1 LYS 85 HD3 -0.01 -0.09 0.01 -0.04 1.68 1.55 3ih5B1 LYS 85 HE2 -0.01 0.09 -0.01 -0.04 2.99 3.02 3ih5B1 LYS 85 HE3 -0.02 -0.08 -0.05 -0.04 2.99 2.80 3ih5B1 GLU 86 H 0.07 0.29 -0.16 -0.55 8.60 8.25 3ih5B1 GLU 86 HA 0.06 0.06 0.61 -0.75 4.29 4.26 3ih5B1 GLU 86 HB2 0.13 0.04 0.16 -0.04 2.09 2.38 3ih5B1 GLU 86 HB3 0.11 -0.07 0.03 -0.04 1.99 2.01 3ih5B1 GLU 86 HG2 0.05 -0.05 0.02 -0.04 2.34 2.32 3ih5B1 GLU 86 HG3 0.08 0.23 0.11 -0.04 2.34 2.72 3ih5B1 GLU 87 H 0.07 0.59 0.08 -0.55 8.60 8.79 3ih5B1 GLU 87 HA 0.11 0.06 0.36 -0.75 4.29 4.06 3ih5B1 GLU 87 HB2 -0.08 0.03 0.00 -0.04 2.09 2.00 3ih5B1 GLU 87 HB3 0.24 -0.06 -0.01 -0.04 1.99 2.11 3ih5B1 GLU 87 HG2 0.11 0.09 0.07 -0.04 2.34 2.57 3ih5B1 GLU 87 HG3 0.20 -0.10 -0.05 -0.04 2.34 2.35 3ih5B1 GLN 88 H 0.00 0.36 -0.33 -0.55 8.47 7.96 3ih5B1 GLN 88 HA -0.04 0.14 0.30 -0.75 4.36 4.01 3ih5B1 GLN 88 HB2 0.03 0.07 0.07 -0.04 2.15 2.28 3ih5B1 GLN 88 HB3 0.01 -0.07 0.09 -0.04 2.02 2.01 3ih5B1 GLN 88 HG2 0.03 0.05 -0.53 -0.04 2.40 1.90 3ih5B1 GLN 88 HG3 0.04 -0.06 -0.14 -0.04 2.39 2.18 3ih5B1 GLN 88 HE21 0.02 -0.13 0.05 -0.04 6.97 6.87 3ih5B1 GLN 88 HE22 0.03 -0.03 0.04 -0.04 7.69 7.69 3ih5B1 PRO 89 HA 0.05 -0.06 0.37 -0.51 4.44 4.30 3ih5B1 PRO 89 HB2 -0.47 -0.03 -0.18 -0.04 2.28 1.56 3ih5B1 PRO 89 HB3 -0.13 0.04 0.02 -0.04 2.02 1.91 3ih5B1 PRO 89 HG2 -1.91 -0.02 -0.05 -0.04 2.03 0.01 3ih5B1 PRO 89 HG3 -1.31 -0.03 -0.10 -0.04 2.03 0.54 3ih5B1 PRO 89 HD2 -0.35 0.15 0.09 -0.04 3.68 3.54 3ih5B1 PRO 89 HD3 -0.24 -0.01 0.01 -0.04 3.65 3.38 3ih5B1 GLN 90 H 0.04 0.37 0.18 -0.55 8.47 8.50 3ih5B1 GLN 90 HA -0.01 0.15 0.83 -0.75 4.36 4.57 3ih5B1 GLN 90 HB2 0.02 -0.03 0.12 -0.04 2.15 2.22 3ih5B1 GLN 90 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 3ih5B1 GLN 90 HG2 0.04 0.09 -0.15 -0.04 2.40 2.34 3ih5B1 GLN 90 HG3 0.02 -0.07 -0.27 -0.04 2.39 2.03 3ih5B1 GLN 90 HE21 0.03 -0.03 0.04 -0.04 6.97 6.97 3ih5B1 GLN 90 HE22 0.04 0.34 0.12 -0.04 7.69 8.15 3ih5B1 ILE 91 H 0.00 0.34 0.17 -0.55 8.25 8.21 3ih5B1 ILE 91 HA -0.02 0.26 0.88 -0.75 4.18 4.54 3ih5B1 ILE 91 HB 0.03 -0.08 0.04 -0.04 1.89 1.84 3ih5B1 ILE 91 HG12 0.01 0.07 0.05 -0.04 1.49 1.59 3ih5B1 ILE 91 HG13 0.02 -0.03 -0.46 -0.04 1.21 0.70 3ih5B1 ILE 91 HG23 0.03 0.01 -0.17 -0.04 0.93 0.76 3ih5B1 ILE 91 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.74 3ih5B1 CYS 92 H -0.02 0.69 0.15 -0.55 8.50 8.77 3ih5B1 CYS 92 HA 0.07 0.27 0.74 -0.75 4.58 4.90 3ih5B1 CYS 92 HB2 -0.32 -0.00 -0.11 -0.04 2.97 2.49 3ih5B1 CYS 92 HB3 -0.02 0.03 -0.10 -0.04 2.97 2.83 3ih5B1 LEU 93 H 0.11 0.56 0.26 -0.55 8.37 8.76 3ih5B1 LEU 93 HA 0.05 0.60 0.96 -0.75 4.35 5.21 3ih5B1 LEU 93 HB2 0.06 -0.08 0.11 -0.04 1.64 1.69 3ih5B1 LEU 93 HB3 0.04 -0.02 0.07 -0.04 1.64 1.69 3ih5B1 LEU 93 HG 0.05 -0.01 -0.21 -0.04 1.64 1.43 3ih5B1 LEU 93 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.80 3ih5B1 LEU 93 HD23 0.03 0.05 -0.14 -0.04 0.89 0.79 3ih5B1 GLY 95 HA2 0.02 0.15 0.32 -0.51 4.01 3.98 3ih5B1 GLY 95 HA3 0.02 -0.16 0.16 -0.51 4.01 3.52 3ih5B1 ALA 96 H 0.00 0.76 0.05 -0.55 8.40 8.66 3ih5B1 ALA 96 HA -0.01 0.11 0.57 -0.75 4.34 4.25 3ih5B1 ALA 96 HB3 -0.01 -0.02 -0.10 -0.04 1.41 1.24 3ih5B1 THR 97 H -0.02 0.51 -0.17 -0.55 8.28 8.04 3ih5B1 THR 97 HA -0.02 0.25 0.80 -0.75 4.39 4.66 3ih5B1 THR 97 HB -0.04 -0.10 0.21 -0.04 4.32 4.35 3ih5B1 THR 97 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.07 3ih5B1 VAL 98 H -0.05 0.17 0.16 -0.55 8.24 7.97 3ih5B1 VAL 98 HA -0.05 0.18 0.53 -0.75 4.13 4.03 3ih5B1 VAL 98 HB -0.07 -0.05 0.14 -0.04 2.12 2.09 3ih5B1 VAL 98 HG13 -0.05 0.03 -0.07 -0.04 0.97 0.83 3ih5B1 VAL 98 HG23 -0.03 0.02 0.07 -0.04 0.95 0.96 3ih5B1 ILE 99 H -0.14 0.05 -0.04 -0.55 8.25 7.57 3ih5B1 ILE 99 HA -0.47 0.13 0.47 -0.75 4.18 3.56 3ih5B1 ILE 99 HB -0.19 -0.04 0.10 -0.04 1.89 1.72 3ih5B1 ILE 99 HG12 -0.87 0.05 0.03 -0.04 1.49 0.66 3ih5B1 ILE 99 HG13 -0.26 -0.07 0.06 -0.04 1.21 0.90 3ih5B1 ILE 99 HG23 -0.60 0.03 -0.13 -0.04 0.93 0.20 3ih5B1 ILE 99 HD13 -0.19 0.01 0.07 -0.04 0.88 0.73 3ih5B1 GLY 100 H -0.09 -0.05 -0.22 -0.55 8.43 7.52 3ih5B1 GLY 100 HA2 -0.09 0.07 0.45 -0.51 4.01 3.93 3ih5B1 GLY 100 HA3 -0.05 0.35 0.44 -0.51 4.01 4.25 3ih5B1 ARG 101 H -0.07 0.49 -0.26 -0.55 8.46 8.07 3ih5B1 ARG 101 HA -0.04 0.05 0.37 -0.75 4.34 3.97 3ih5B1 ARG 101 HB2 -0.05 0.09 0.15 -0.04 1.90 2.05 3ih5B1 ARG 101 HB3 -0.04 -0.01 0.01 -0.04 1.80 1.72 3ih5B1 ARG 101 HG2 -0.03 0.00 0.02 -0.04 1.67 1.63 3ih5B1 ARG 101 HG3 -0.03 -0.06 -0.05 -0.04 1.67 1.49 3ih5B1 ARG 101 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.09 3ih5B1 ARG 101 HD3 -0.02 -0.00 -0.04 -0.04 3.22 3.11 3ih5B1 ASP 102 H -0.09 0.15 -0.60 -0.55 8.40 7.31 3ih5B1 ASP 102 HA -0.02 0.18 0.90 -0.75 4.63 4.94 3ih5B1 ASP 102 HB2 -0.01 0.01 0.05 -0.04 2.71 2.72 3ih5B1 ASP 102 HB3 -0.03 -0.01 0.15 -0.04 2.70 2.78 3ih5B1 LEU 103 H -0.10 0.77 0.18 -0.55 8.37 8.68 3ih5B1 LEU 103 HA 0.02 -0.01 0.29 -0.75 4.35 3.89 3ih5B1 LEU 103 HB2 -0.06 -0.07 0.07 -0.04 1.64 1.54 3ih5B1 LEU 103 HB3 -0.19 0.04 0.05 -0.04 1.64 1.49 3ih5B1 LEU 103 HG -0.18 0.05 -0.20 -0.04 1.64 1.27 3ih5B1 LEU 103 HD13 0.02 -0.00 -0.15 -0.04 0.93 0.76 3ih5B1 LEU 103 HD23 -0.71 -0.00 -0.12 -0.04 0.89 0.02 3ih5B1 GLY 104 H -0.07 0.51 -0.11 -0.55 8.43 8.21 3ih5B1 GLY 104 HA2 -0.04 0.03 0.23 -0.51 4.01 3.72 3ih5B1 GLY 104 HA3 -0.03 0.10 0.22 -0.51 4.01 3.78 3ih5B1 PRO 105 HA -0.02 0.05 0.33 -0.51 4.44 4.28 3ih5B1 PRO 105 HB2 -0.02 0.05 -0.01 -0.04 2.28 2.26 3ih5B1 PRO 105 HB3 -0.02 -0.01 0.02 -0.04 2.02 1.97 3ih5B1 PRO 105 HG2 -0.02 0.20 0.04 -0.04 2.03 2.21 3ih5B1 PRO 105 HG3 -0.02 -0.03 0.00 -0.04 2.03 1.94 3ih5B1 PRO 105 HD2 -0.03 0.13 -0.51 -0.04 3.68 3.22 3ih5B1 PRO 105 HD3 -0.03 0.07 -0.02 -0.04 3.65 3.63 3ih5B1 ARG 106 H -0.02 0.35 -0.29 -0.55 8.46 7.94 3ih5B1 ARG 106 HA -0.02 0.03 0.47 -0.75 4.34 4.06 3ih5B1 ARG 106 HB2 -0.02 0.06 0.12 -0.04 1.90 2.01 3ih5B1 ARG 106 HB3 -0.03 -0.04 -0.00 -0.04 1.80 1.69 3ih5B1 ARG 106 HG2 -0.02 -0.04 -0.01 -0.04 1.67 1.56 3ih5B1 ARG 106 HG3 -0.01 0.12 0.05 -0.04 1.67 1.78 3ih5B1 ARG 106 HD2 0.01 0.02 -0.08 -0.04 3.22 3.12 3ih5B1 ARG 106 HD3 -0.02 -0.05 -0.07 -0.04 3.22 3.04 3ih5B1 VAL 107 H -0.04 0.61 0.00 -0.55 8.24 8.27 3ih5B1 VAL 107 HA -0.04 -0.01 0.33 -0.75 4.13 3.65 3ih5B1 VAL 107 HB -0.02 0.10 0.07 -0.04 2.12 2.22 3ih5B1 VAL 107 HG13 0.02 0.00 -0.20 -0.04 0.97 0.75 3ih5B1 VAL 107 HG23 -0.11 0.00 0.05 -0.04 0.95 0.85 3ih5B1 SER 108 H -0.01 0.65 -0.12 -0.55 8.46 8.44 3ih5B1 SER 108 HA -0.00 0.08 0.32 -0.75 4.49 4.13 3ih5B1 SER 108 HB2 -0.01 0.13 -0.26 -0.04 3.95 3.76 3ih5B1 SER 108 HB3 -0.00 0.05 -0.11 -0.04 3.93 3.83 3ih5B1 SER 109 H -0.02 0.51 -0.20 -0.55 8.46 8.20 3ih5B1 SER 109 HA -0.03 0.00 0.46 -0.75 4.49 4.17 3ih5B1 SER 109 HB2 -0.02 0.14 0.22 -0.04 3.95 4.24 3ih5B1 SER 109 HB3 -0.03 -0.10 0.02 -0.04 3.93 3.78 3ih5B1 ALA 110 H -0.03 0.52 -0.17 -0.55 8.40 8.17 3ih5B1 ALA 110 HA -0.03 -0.01 0.42 -0.75 4.34 3.97 3ih5B1 ALA 110 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 3ih5B1 LEU 111 H -0.02 0.38 -0.28 -0.55 8.37 7.90 3ih5B1 LEU 111 HA -0.02 0.11 0.74 -0.75 4.35 4.42 3ih5B1 LEU 111 HB2 0.00 0.02 0.02 -0.04 1.64 1.64 3ih5B1 LEU 111 HB3 0.00 0.08 0.14 -0.04 1.64 1.82 3ih5B1 LEU 111 HG 0.02 0.00 -0.06 -0.04 1.64 1.56 3ih5B1 LEU 111 HD13 0.17 -0.02 -0.11 -0.04 0.93 0.93 3ih5B1 LEU 111 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 3ih5B1 THR 112 H -0.05 0.20 -0.59 -0.55 8.28 7.28 3ih5B1 THR 112 HA -0.10 -0.02 0.35 -0.75 4.39 3.86 3ih5B1 THR 112 HB -0.09 -0.05 0.09 -0.04 4.32 4.22 3ih5B1 THR 112 HG23 -0.07 0.06 -0.29 -0.04 1.22 0.87 3ih5B1 SER 113 H -0.07 0.58 -0.01 -0.55 8.46 8.42 3ih5B1 SER 113 HA -0.10 0.08 0.78 -0.75 4.49 4.50 3ih5B1 SER 113 HB2 -0.00 0.07 -0.29 -0.04 3.95 3.68 3ih5B1 SER 113 HB3 -0.03 0.09 -0.35 -0.04 3.93 3.61 3ih5B1 GLY 114 H 0.05 0.20 0.03 -0.55 8.43 8.16 3ih5B1 GLY 114 HA2 0.02 0.08 0.54 -0.51 4.01 4.14 3ih5B1 GLY 114 HA3 0.02 -0.05 0.28 -0.51 4.01 3.76 3ih5B1 LEU 115 H -0.01 0.15 0.01 -0.55 8.37 7.98 3ih5B1 LEU 115 HA -0.00 0.17 0.46 -0.75 4.35 4.22 3ih5B1 LEU 115 HB2 -0.01 0.21 -0.26 -0.04 1.64 1.54 3ih5B1 LEU 115 HB3 -0.01 -0.07 -0.06 -0.04 1.64 1.46 3ih5B1 LEU 115 HG -0.01 -0.08 -0.46 -0.04 1.64 1.05 3ih5B1 LEU 115 HD13 -0.00 0.04 -0.12 -0.04 0.93 0.81 3ih5B1 LEU 115 HD23 -0.02 -0.02 -0.28 -0.04 0.89 0.53 3ih5B1 THR 116 H -0.01 0.30 0.10 -0.55 8.28 8.12 3ih5B1 THR 116 HA -0.03 0.17 1.01 -0.75 4.39 4.79 3ih5B1 THR 116 HB -0.01 -0.00 0.11 -0.04 4.32 4.37 3ih5B1 THR 116 HG23 -0.04 0.04 -0.13 -0.04 1.22 1.05 3ih5B1 ALA 117 H -0.03 0.17 0.05 -0.55 8.40 8.05 3ih5B1 ALA 117 HA -0.01 0.03 0.67 -0.75 4.34 4.28 3ih5B1 ALA 117 HB3 -0.02 0.01 -0.00 -0.04 1.41 1.35 3ih5B1 ASP 118 H -0.01 0.02 0.03 -0.55 8.40 7.89 3ih5B1 ASP 118 HA -0.01 -0.10 0.25 -0.75 4.63 4.02 3ih5B1 ASP 118 HB2 -0.02 0.18 -0.12 -0.04 2.71 2.71 3ih5B1 ASP 118 HB3 -0.01 -0.00 0.16 -0.04 2.70 2.80 3ih5B1 CYS 119 H -0.01 0.39 -0.07 -0.55 8.50 8.27 3ih5B1 CYS 119 HA -0.01 0.09 0.54 -0.75 4.58 4.45 3ih5B1 CYS 119 HB2 0.01 0.06 0.02 -0.04 2.97 3.01 3ih5B1 CYS 119 HB3 0.01 0.03 -0.02 -0.04 2.97 2.95 3ih5B1 THR 120 H 0.00 0.94 0.56 -0.55 8.28 9.23 3ih5B1 THR 120 HA 0.00 0.05 0.66 -0.75 4.39 4.35 3ih5B1 THR 120 HB 0.00 0.02 0.29 -0.04 4.32 4.59 3ih5B1 THR 120 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 3ih5B1 SER 121 H 0.02 0.36 0.28 -0.55 8.46 8.57 3ih5B1 SER 121 HA 0.02 0.15 0.52 -0.75 4.49 4.42 3ih5B1 SER 121 HB2 0.03 -0.10 -0.07 -0.04 3.95 3.77 3ih5B1 SER 121 HB3 0.03 0.02 -0.05 -0.04 3.93 3.89 3ih5B1 LEU 122 H 0.03 0.25 0.09 -0.55 8.37 8.19 3ih5B1 LEU 122 HA 0.05 0.36 0.97 -0.75 4.35 4.99 3ih5B1 LEU 122 HB2 0.02 -0.03 0.05 -0.04 1.64 1.64 3ih5B1 LEU 122 HB3 0.03 0.07 -0.02 -0.04 1.64 1.68 3ih5B1 LEU 122 HG 0.02 -0.13 -0.51 -0.04 1.64 0.98 3ih5B1 LEU 122 HD13 0.02 0.00 -0.17 -0.04 0.93 0.74 3ih5B1 LEU 122 HD23 0.03 0.04 0.01 -0.04 0.89 0.93 3ih5B1 GLU 123 H 0.09 0.40 0.23 -0.55 8.60 8.78 3ih5B1 GLU 123 HA -0.02 0.21 0.85 -0.75 4.29 4.58 3ih5B1 GLU 123 HB2 0.06 -0.05 -0.06 -0.04 2.09 2.00 3ih5B1 GLU 123 HB3 -0.10 0.04 0.08 -0.04 1.99 1.97 3ih5B1 GLU 123 HG2 0.01 0.07 -0.05 -0.04 2.34 2.33 3ih5B1 GLU 123 HG3 0.05 -0.09 -0.47 -0.04 2.34 1.79 3ih5B1 ILE 124 H -0.13 0.20 0.17 -0.55 8.25 7.94 3ih5B1 ILE 124 HA -0.14 0.34 0.99 -0.75 4.18 4.62 3ih5B1 ILE 124 HB -0.09 -0.04 0.10 -0.04 1.89 1.82 3ih5B1 ILE 124 HG12 -0.04 -0.10 -0.21 -0.04 1.49 1.10 3ih5B1 ILE 124 HG13 -0.03 0.08 -0.07 -0.04 1.21 1.15 3ih5B1 ILE 124 HG23 -0.06 0.03 -0.17 -0.04 0.93 0.69 3ih5B1 ILE 124 HD13 -0.01 0.07 -0.13 -0.04 0.88 0.76 3ih5B1 GLY 125 H -0.26 0.72 0.24 -0.55 8.43 8.58 3ih5B1 GLY 125 HA2 -0.29 0.10 0.67 -0.51 4.01 3.98 3ih5B1 GLY 125 HA3 -1.22 0.03 0.21 -0.51 4.01 2.52 3ih5B1 ASP 126 H 0.09 0.14 0.18 -0.55 8.40 8.26 3ih5B1 ASP 126 HA 0.16 0.21 1.00 -0.75 4.63 5.25 3ih5B1 ASP 126 HB2 0.09 -0.05 0.02 -0.04 2.71 2.72 3ih5B1 ASP 126 HB3 0.10 0.17 0.09 -0.04 2.70 3.02 3ih5B1 HIS 127 H 0.25 0.74 0.29 -0.55 8.41 9.14 3ih5B1 HIS 127 HA 0.11 0.10 0.68 -0.75 4.63 4.76 3ih5B1 HIS 127 HB2 0.06 0.09 -0.11 -0.04 3.26 3.27 3ih5B1 HIS 127 HB3 0.10 0.00 0.03 -0.04 3.20 3.29 3ih5B1 HIS 127 HD2 -0.05 -0.02 -0.11 -0.04 6.97 6.75 3ih5B1 HIS 127 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.66 3ih5B1 GLU 128 H -0.15 0.19 0.09 -0.55 8.60 8.19 3ih5B1 GLU 128 HA -0.11 0.20 0.99 -0.75 4.29 4.62 3ih5B1 GLU 128 HB2 -0.04 0.01 0.01 -0.04 2.09 2.03 3ih5B1 GLU 128 HB3 -0.07 -0.02 0.15 -0.04 1.99 2.00 3ih5B1 GLU 128 HG2 -0.07 -0.11 -0.40 -0.04 2.34 1.72 3ih5B1 GLU 128 HG3 -0.06 0.11 -0.23 -0.04 2.34 2.12 3ih5B1 ASP 129 H -0.06 0.64 0.31 -0.55 8.40 8.74 3ih5B1 ASP 129 HA -0.08 0.12 0.86 -0.75 4.63 4.78 3ih5B1 ASP 129 HB2 0.24 0.11 0.08 -0.04 2.71 3.10 3ih5B1 ASP 129 HB3 0.13 -0.01 0.22 -0.04 2.70 3.00 3ih5B1 LYS 130 H -0.03 0.31 0.14 -0.55 8.42 8.28 3ih5B1 LYS 130 HA -0.02 0.10 0.33 -0.75 4.32 3.98 3ih5B1 LYS 130 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.93 3ih5B1 LYS 130 HB3 -0.00 0.04 0.03 -0.04 1.79 1.82 3ih5B1 LYS 130 HG2 -0.01 0.02 0.02 -0.04 1.46 1.45 3ih5B1 LYS 130 HG3 -0.02 0.00 -0.02 -0.04 1.46 1.39 3ih5B1 LYS 130 HD2 -0.04 0.12 0.01 -0.04 1.69 1.73 3ih5B1 LYS 130 HD3 -0.01 -0.01 0.09 -0.04 1.68 1.70 3ih5B1 LYS 130 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 3ih5B1 LYS 130 HE3 -0.01 0.02 0.04 -0.04 2.99 2.99 3ih5B1 LYS 131 H 0.02 -0.01 -0.35 -0.55 8.42 7.54 3ih5B1 LYS 131 HA 0.01 0.12 0.28 -0.75 4.32 3.98 3ih5B1 LYS 131 HB2 0.03 -0.02 0.08 -0.04 1.87 1.91 3ih5B1 LYS 131 HB3 0.04 -0.06 0.08 -0.04 1.79 1.81 3ih5B1 LYS 131 HG2 0.02 0.01 -0.07 -0.04 1.46 1.39 3ih5B1 LYS 131 HG3 0.02 0.05 -0.03 -0.04 1.46 1.46 3ih5B1 LYS 131 HD2 0.01 0.01 0.00 -0.04 1.69 1.68 3ih5B1 LYS 131 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 3ih5B1 LYS 131 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 3ih5B1 LYS 131 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 3ih5B1 GLU 132 H 0.04 0.01 -0.05 -0.55 8.60 8.05 3ih5B1 GLU 132 HA 0.01 0.21 0.79 -0.75 4.29 4.54 3ih5B1 GLU 132 HB2 0.05 -0.03 -0.00 -0.04 2.09 2.06 3ih5B1 GLU 132 HB3 0.02 0.05 0.10 -0.04 1.99 2.12 3ih5B1 GLU 132 HG2 0.03 0.06 -0.05 -0.04 2.34 2.34 3ih5B1 GLU 132 HG3 0.04 -0.12 -0.05 -0.04 2.34 2.17 3ih5B1 GLY 133 H 0.00 0.10 -0.42 -0.55 8.43 7.57 3ih5B1 GLY 133 HA2 -0.02 -0.01 0.24 -0.51 4.01 3.71 3ih5B1 GLY 133 HA3 -0.02 0.04 0.17 -0.51 4.01 3.69 3ih5B1 LYS 134 H -0.03 0.30 0.12 -0.55 8.42 8.25 3ih5B1 LYS 134 HA -0.10 0.20 0.84 -0.75 4.32 4.51 3ih5B1 LYS 134 HB2 -0.16 -0.10 -0.08 -0.04 1.87 1.50 3ih5B1 LYS 134 HB3 -0.31 0.03 -0.02 -0.04 1.79 1.45 3ih5B1 LYS 134 HG2 -0.09 0.04 -0.04 -0.04 1.46 1.33 3ih5B1 LYS 134 HG3 -0.05 0.19 -0.60 -0.04 1.46 0.96 3ih5B1 LYS 134 HD2 -0.05 -0.08 -0.10 -0.04 1.69 1.41 3ih5B1 LYS 134 HD3 -0.11 0.01 -0.05 -0.04 1.68 1.48 3ih5B1 LYS 134 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.89 3ih5B1 LYS 134 HE3 -0.01 0.13 -0.04 -0.04 2.99 3.02 3ih5B1 VAL 135 H -0.17 0.26 0.12 -0.55 8.24 7.90 3ih5B1 VAL 135 HA -0.06 0.13 1.08 -0.75 4.13 4.52 3ih5B1 VAL 135 HB -0.06 0.02 0.09 -0.04 2.12 2.13 3ih5B1 VAL 135 HG13 0.00 -0.01 -0.30 -0.04 0.97 0.62 3ih5B1 VAL 135 HG23 -0.04 -0.02 -0.19 -0.04 0.95 0.67 3ih5B1 TYR 136 H 0.19 0.74 0.30 -0.55 8.29 8.97 3ih5B1 TYR 136 HA 0.03 0.15 0.77 -0.75 4.56 4.77 3ih5B1 TYR 136 HB2 0.14 -0.06 0.24 -0.04 3.06 3.34 3ih5B1 TYR 136 HB3 0.08 0.13 0.03 -0.04 2.98 3.18 3ih5B1 TYR 136 HD2 0.06 0.15 0.06 -0.04 7.15 7.38 3ih5B1 TYR 136 HE2 0.04 -0.02 -0.06 -0.04 6.85 6.76 3ih5B1 LYS 137 H 0.09 0.27 0.18 -0.55 8.42 8.41 3ih5B1 LYS 137 HA 0.08 0.02 0.89 -0.75 4.32 4.56 3ih5B1 LYS 137 HB2 0.03 0.05 0.08 -0.04 1.87 1.99 3ih5B1 LYS 137 HB3 0.03 0.07 -0.05 -0.04 1.79 1.79 3ih5B1 LYS 137 HG2 0.03 -0.05 -0.16 -0.04 1.46 1.24 3ih5B1 LYS 137 HG3 0.01 0.04 -0.18 -0.04 1.46 1.28 3ih5B1 LYS 137 HD2 0.00 0.02 -0.04 -0.04 1.69 1.64 3ih5B1 LYS 137 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 3ih5B1 LYS 137 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 3ih5B1 LYS 137 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.86 3ih5B1 ASN 138 H 0.03 0.03 -0.05 -0.55 8.53 8.00 3ih5B1 ASN 138 HA -0.01 -0.04 0.26 -0.75 4.76 4.21 3ih5B1 ASN 138 HB2 0.03 0.23 -0.01 -0.04 2.88 3.09 3ih5B1 ASN 138 HB3 0.01 0.04 0.14 -0.04 2.79 2.94 3ih5B1 ASN 138 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.89 3ih5B1 ASN 138 HD22 0.02 0.08 -0.11 -0.04 7.74 7.69 3ih5B1 LEU 139 H 0.08 0.58 0.11 -0.55 8.37 8.60 3ih5B1 LEU 139 HA 0.07 0.20 0.65 -0.75 4.35 4.51 3ih5B1 LEU 139 HB2 0.21 -0.00 -0.15 -0.04 1.64 1.66 3ih5B1 LEU 139 HB3 0.10 -0.02 -0.10 -0.04 1.64 1.58 3ih5B1 LEU 139 HG 0.17 -0.06 -0.36 -0.04 1.64 1.34 3ih5B1 LEU 139 HD13 0.09 -0.05 -0.19 -0.04 0.93 0.75 3ih5B1 LEU 139 HD23 0.08 0.07 -0.13 -0.04 0.89 0.86 3ih5B1 LEU 140 H 0.06 0.18 0.12 -0.55 8.37 8.18 3ih5B1 LEU 140 HA 0.05 0.22 0.84 -0.75 4.35 4.70 3ih5B1 LEU 140 HB2 0.03 0.06 0.07 -0.04 1.64 1.76 3ih5B1 LEU 140 HB3 0.04 -0.06 0.16 -0.04 1.64 1.74 3ih5B1 LEU 140 HG 0.06 -0.05 -0.45 -0.04 1.64 1.16 3ih5B1 LEU 140 HD13 0.03 0.05 -0.03 -0.04 0.93 0.94 3ih5B1 LEU 140 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 3ih5B1 TYR 141 H 0.17 0.58 0.15 -0.55 8.29 8.64 3ih5B1 TYR 141 HA -0.01 0.12 0.57 -0.75 4.56 4.48 3ih5B1 TYR 141 HB2 0.01 -0.07 -0.01 -0.04 3.06 2.95 3ih5B1 TYR 141 HB3 0.01 -0.03 -0.15 -0.04 2.98 2.76 3ih5B1 TYR 141 HD2 0.01 0.00 -0.34 -0.04 7.15 6.78 3ih5B1 TYR 141 HE2 0.04 0.03 -0.31 -0.04 6.85 6.57 3ih5B1 GLN 142 H 0.01 0.63 0.26 -0.55 8.47 8.83 3ih5B1 GLN 142 HA 0.03 0.18 0.91 -0.75 4.36 4.73 3ih5B1 GLN 142 HB2 -0.02 -0.05 0.23 -0.04 2.15 2.26 3ih5B1 GLN 142 HB3 -0.00 -0.03 0.05 -0.04 2.02 1.99 3ih5B1 GLN 142 HG2 0.02 0.04 -0.10 -0.04 2.40 2.31 3ih5B1 GLN 142 HG3 0.03 0.04 -0.34 -0.04 2.39 2.08 3ih5B1 GLN 142 HE21 -0.01 -0.14 -0.07 -0.04 6.97 6.71 3ih5B1 GLN 142 HE22 0.01 0.38 0.08 -0.04 7.69 8.12 3ih5B1 ILE 143 H 0.03 0.59 0.32 -0.55 8.25 8.63 3ih5B1 ILE 143 HA -0.01 0.31 0.80 -0.75 4.18 4.53 3ih5B1 ILE 143 HB 0.03 -0.02 0.09 -0.04 1.89 1.95 3ih5B1 ILE 143 HG12 0.05 -0.01 -0.28 -0.04 1.49 1.20 3ih5B1 ILE 143 HG13 0.09 -0.01 -0.46 -0.04 1.21 0.78 3ih5B1 ILE 143 HG23 0.02 0.00 -0.25 -0.04 0.93 0.67 3ih5B1 ILE 143 HD13 0.12 -0.02 -0.26 -0.04 0.88 0.68 3ih5B1 ARG 144 H -0.01 0.65 0.37 -0.55 8.46 8.92 3ih5B1 ARG 144 HA -0.00 0.02 0.49 -0.75 4.34 4.09 3ih5B1 ARG 144 HB2 -0.02 0.09 0.21 -0.04 1.90 2.14 3ih5B1 ARG 144 HB3 -0.01 0.03 0.27 -0.04 1.80 2.04 3ih5B1 ARG 144 HG2 -0.03 -0.08 -0.37 -0.04 1.67 1.14 3ih5B1 ARG 144 HG3 -0.05 -0.04 -0.12 -0.04 1.67 1.42 3ih5B1 ARG 144 HD2 -0.03 0.22 -0.21 -0.04 3.22 3.15 3ih5B1 ARG 144 HD3 -0.05 -0.13 -0.09 -0.04 3.22 2.90 3ih5B1 PRO 145 HA 0.01 0.20 0.70 -0.51 4.44 4.84 3ih5B1 PRO 145 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.25 3ih5B1 PRO 145 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 3ih5B1 PRO 145 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 3ih5B1 PRO 145 HG3 0.00 0.04 0.05 -0.04 2.03 2.09 3ih5B1 PRO 145 HD2 -0.01 0.19 0.27 -0.04 3.68 4.09 3ih5B1 PRO 145 HD3 -0.00 0.11 0.19 -0.04 3.65 3.91 3ih5B1 ALA 146 H 0.03 0.44 0.39 -0.55 8.40 8.72 3ih5B1 ALA 146 HA -0.15 0.14 0.78 -0.75 4.34 4.35 3ih5B1 ALA 146 HB3 -0.24 0.04 -0.06 -0.04 1.41 1.11 3ih5B1 PHE 147 H -0.48 0.21 0.16 -0.55 8.34 7.68 3ih5B1 PHE 147 HA -0.01 0.07 0.37 -0.75 4.62 4.29 3ih5B1 PHE 147 HB2 -0.01 0.04 -0.01 -0.04 3.15 3.14 3ih5B1 PHE 147 HB3 -0.01 0.06 0.16 -0.04 3.06 3.23 3ih5B1 PHE 147 HD2 -0.01 0.01 -0.10 -0.04 7.28 7.13 3ih5B1 PHE 147 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.32 3ih5B1 PHE 147 HZ -0.02 0.04 -0.01 -0.04 7.32 7.28 3ih5B1 GLY 148 H 0.00 0.08 -0.06 -0.55 8.43 7.90 3ih5B1 GLY 148 HA2 0.02 0.02 0.24 -0.51 4.01 3.78 3ih5B1 GLY 148 HA3 0.04 0.11 0.44 -0.51 4.01 4.10 3ih5B1 GLY 149 H 0.02 -0.05 -0.44 -0.55 8.43 7.42 3ih5B1 GLY 149 HA2 0.02 -0.07 0.24 -0.51 4.01 3.69 3ih5B1 GLY 149 HA3 0.02 0.06 0.43 -0.51 4.01 4.01 3ih5B1 ASN 150 H 0.10 0.43 -0.02 -0.55 8.53 8.49 3ih5B1 ASN 150 HA 0.04 0.18 0.83 -0.75 4.76 5.04 3ih5B1 ASN 150 HB2 0.11 0.10 0.16 -0.04 2.88 3.20 3ih5B1 ASN 150 HB3 0.03 -0.07 -0.04 -0.04 2.79 2.67 3ih5B1 ASN 150 HD21 0.02 -0.06 0.02 -0.04 7.03 6.97 3ih5B1 ASN 150 HD22 0.02 -0.04 0.04 -0.04 7.74 7.72 3ih5B1 ILE 151 H 0.10 0.23 0.18 -0.55 8.25 8.21 3ih5B1 ILE 151 HA 0.04 0.19 0.66 -0.75 4.18 4.32 3ih5B1 ILE 151 HB 0.04 0.03 0.01 -0.04 1.89 1.93 3ih5B1 ILE 151 HG12 0.18 -0.05 -0.10 -0.04 1.49 1.48 3ih5B1 ILE 151 HG13 0.15 -0.04 -0.51 -0.04 1.21 0.77 3ih5B1 ILE 151 HG23 0.02 -0.00 -0.25 -0.04 0.93 0.65 3ih5B1 ILE 151 HD13 0.08 0.01 -0.14 -0.04 0.88 0.78 3ih5B1 VAL 152 H 0.03 0.20 0.08 -0.55 8.24 8.00 3ih5B1 VAL 152 HA 0.02 0.15 0.76 -0.75 4.13 4.31 3ih5B1 VAL 152 HB 0.02 -0.01 0.10 -0.04 2.12 2.19 3ih5B1 VAL 152 HG13 0.02 -0.00 -0.26 -0.04 0.97 0.68 3ih5B1 VAL 152 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.83 3ih5B1 ALA 153 H 0.02 0.55 0.23 -0.55 8.40 8.66 3ih5B1 ALA 153 HA 0.03 0.17 0.82 -0.75 4.34 4.60 3ih5B1 ALA 153 HB3 0.08 -0.00 -0.04 -0.04 1.41 1.41 3ih5B1 THR 154 H -0.04 0.17 0.14 -0.55 8.28 8.00 3ih5B1 THR 154 HA -0.07 0.30 0.90 -0.75 4.39 4.77 3ih5B1 THR 154 HB -0.25 -0.03 0.02 -0.04 4.32 4.02 3ih5B1 THR 154 HG23 -0.49 0.00 -0.28 -0.04 1.22 0.40 3ih5B1 ILE 155 H -0.08 0.70 0.29 -0.55 8.25 8.61 3ih5B1 ILE 155 HA -0.11 0.14 1.01 -0.75 4.18 4.47 3ih5B1 ILE 155 HB -0.06 0.09 0.15 -0.04 1.89 2.02 3ih5B1 ILE 155 HG12 -0.08 -0.01 0.00 -0.04 1.49 1.37 3ih5B1 ILE 155 HG13 -0.08 0.04 -0.17 -0.04 1.21 0.96 3ih5B1 ILE 155 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.63 3ih5B1 ILE 155 HD13 -0.09 0.00 -0.08 -0.04 0.88 0.67 3ih5B1 VAL 156 H -0.16 0.21 0.18 -0.55 8.24 7.92 3ih5B1 VAL 156 HA -0.06 0.31 0.84 -0.75 4.13 4.46 3ih5B1 VAL 156 HB -0.09 0.02 -0.13 -0.04 2.12 1.88 3ih5B1 VAL 156 HG13 -0.09 0.04 -0.38 -0.04 0.97 0.49 3ih5B1 VAL 156 HG23 -0.37 -0.02 -0.07 -0.04 0.95 0.45 3ih5B1 ASN 157 H -0.05 0.28 0.04 -0.55 8.53 8.25 3ih5B1 ASN 157 HA -0.13 0.16 0.92 -0.75 4.76 4.95 3ih5B1 ASN 157 HB2 -0.02 0.08 0.21 -0.04 2.88 3.11 3ih5B1 ASN 157 HB3 -0.03 0.01 0.13 -0.04 2.79 2.87 3ih5B1 ASN 157 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.94 3ih5B1 ASN 157 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 3ih5B1 PRO 158 HA -0.30 0.06 0.24 -0.51 4.44 3.94 3ih5B1 PRO 158 HB2 -0.57 0.02 -0.00 -0.04 2.28 1.68 3ih5B1 PRO 158 HB3 -1.42 0.00 0.04 -0.04 2.02 0.60 3ih5B1 PRO 158 HG2 -0.31 0.01 0.02 -0.04 2.03 1.71 3ih5B1 PRO 158 HG3 -0.39 0.01 -0.05 -0.04 2.03 1.56 3ih5B1 PRO 158 HD2 -0.24 0.07 0.15 -0.04 3.68 3.62 3ih5B1 PRO 158 HD3 -0.24 0.37 -0.38 -0.04 3.65 3.35 3ih5B1 GLU 159 H -0.22 -0.11 -0.28 -0.55 8.60 7.45 3ih5B1 GLU 159 HA 0.00 0.30 1.06 -0.75 4.29 4.90 3ih5B1 GLU 159 HB2 -0.19 -0.07 0.00 -0.04 2.09 1.79 3ih5B1 GLU 159 HB3 0.00 0.05 -0.03 -0.04 1.99 1.96 3ih5B1 GLU 159 HG2 0.05 0.15 -0.43 -0.04 2.34 2.07 3ih5B1 GLU 159 HG3 -0.07 -0.09 -0.15 -0.04 2.34 1.99 3ih5B1 HIS 160 H -0.15 -0.15 0.02 -0.55 8.41 7.58 3ih5B1 HIS 160 HA -0.01 0.13 0.53 -0.75 4.63 4.53 3ih5B1 HIS 160 HB2 -0.03 -0.17 0.11 -0.04 3.26 3.13 3ih5B1 HIS 160 HB3 -0.02 0.15 0.09 -0.04 3.20 3.38 3ih5B1 HIS 160 HD2 -0.01 0.04 -0.06 -0.04 6.97 6.90 3ih5B1 HIS 160 HE1 -0.02 -0.07 -0.04 -0.04 7.75 7.59 3ih5B1 ARG 161 H 0.07 0.27 0.24 -0.55 8.46 8.48 3ih5B1 ARG 161 HA 0.01 0.00 0.61 -0.75 4.34 4.20 3ih5B1 ARG 161 HB2 0.01 -0.03 0.06 -0.04 1.90 1.91 3ih5B1 ARG 161 HB3 -0.02 0.19 0.06 -0.04 1.80 1.98 3ih5B1 ARG 161 HG2 0.04 0.10 -0.26 -0.04 1.67 1.51 3ih5B1 ARG 161 HG3 0.02 -0.02 -0.02 -0.04 1.67 1.61 3ih5B1 ARG 161 HD2 0.02 -0.06 0.05 -0.04 3.22 3.19 3ih5B1 ARG 161 HD3 0.00 0.01 0.15 -0.04 3.22 3.34 3ih5B1 PRO 162 HA -0.06 0.20 0.22 -0.51 4.44 4.29 3ih5B1 PRO 162 HB2 -0.12 -0.04 -0.29 -0.04 2.28 1.79 3ih5B1 PRO 162 HB3 -0.23 0.01 -0.41 -0.04 2.02 1.35 3ih5B1 PRO 162 HG2 -0.19 -0.07 -0.10 -0.04 2.03 1.63 3ih5B1 PRO 162 HG3 -0.33 0.08 -0.07 -0.04 2.03 1.67 3ih5B1 PRO 162 HD2 -0.02 -0.01 0.07 -0.04 3.68 3.68 3ih5B1 PRO 162 HD3 -0.03 0.19 0.38 -0.04 3.65 4.14 3ih5B1 GLN 163 H -0.02 0.64 0.16 -0.55 8.47 8.71 3ih5B1 GLN 163 HA 0.00 0.08 0.59 -0.75 4.36 4.28 3ih5B1 GLN 163 HB2 0.01 -0.00 0.25 -0.04 2.15 2.36 3ih5B1 GLN 163 HB3 0.01 -0.09 0.15 -0.04 2.02 2.04 3ih5B1 GLN 163 HG2 0.00 -0.01 0.14 -0.04 2.40 2.50 3ih5B1 GLN 163 HG3 0.01 0.12 0.16 -0.04 2.39 2.64 3ih5B1 GLN 163 HE21 0.03 -0.02 0.08 -0.04 6.97 7.01 3ih5B1 GLN 163 HE22 0.01 0.33 0.19 -0.04 7.69 8.19 3ih5B1 ALA 165 HA 0.00 -0.06 0.35 -0.75 4.34 3.88 3ih5B1 ALA 165 HB3 0.01 -0.02 -0.02 -0.04 1.41 1.34 3ih5B1 THR 166 H 0.00 0.40 0.31 -0.55 8.28 8.44 3ih5B1 THR 166 HA 0.02 0.26 0.98 -0.75 4.39 4.90 3ih5B1 THR 166 HB -0.00 -0.08 -0.12 -0.04 4.32 4.08 3ih5B1 THR 166 HG23 -0.00 0.05 -0.23 -0.04 1.22 1.00 3ih5B1 VAL 167 H 0.01 0.21 0.21 -0.55 8.24 8.12 3ih5B1 VAL 167 HA 0.00 0.26 0.87 -0.75 4.13 4.50 3ih5B1 VAL 167 HB 0.01 -0.06 -0.00 -0.04 2.12 2.03 3ih5B1 VAL 167 HG13 0.00 0.13 -0.04 -0.04 0.97 1.02 3ih5B1 VAL 167 HG23 0.01 0.04 -0.34 -0.04 0.95 0.63 3ih5B1 ARG 168 H -0.00 0.27 0.14 -0.55 8.46 8.32 3ih5B1 ARG 168 HA -0.01 0.04 0.58 -0.75 4.34 4.21 3ih5B1 ARG 168 HB2 -0.00 0.06 0.06 -0.04 1.90 1.98 3ih5B1 ARG 168 HB3 -0.01 0.04 0.13 -0.04 1.80 1.93 3ih5B1 ARG 168 HG2 -0.01 -0.09 0.08 -0.04 1.67 1.61 3ih5B1 ARG 168 HG3 -0.01 0.07 0.05 -0.04 1.67 1.75 3ih5B1 ARG 168 HD2 -0.01 -0.00 0.08 -0.04 3.22 3.25 3ih5B1 ARG 168 HD3 -0.01 0.10 0.14 -0.04 3.22 3.40 3ih5B1 GLU 169 H -0.01 0.11 0.18 -0.55 8.60 8.34 3ih5B1 GLU 169 HA -0.01 0.04 0.55 -0.75 4.29 4.12 3ih5B1 GLU 169 HB2 -0.01 -0.06 0.16 -0.04 2.09 2.15 3ih5B1 GLU 169 HB3 -0.00 0.07 0.11 -0.04 1.99 2.12 3ih5B1 GLU 169 HG2 -0.00 0.12 -0.06 -0.04 2.34 2.35 3ih5B1 GLU 169 HG3 -0.01 -0.11 0.06 -0.04 2.34 2.25 3ih5B1 GLY 170 H -0.00 0.12 0.13 -0.55 8.43 8.13 3ih5B1 GLY 170 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 3ih5B1 GLY 170 HA3 0.00 0.13 0.47 -0.51 4.01 4.10 3ih5B1 VAL 171 H -0.00 0.23 -0.50 -0.55 8.24 7.43 3ih5B1 VAL 171 HA 0.00 0.13 0.42 -0.75 4.13 3.93 3ih5B1 VAL 171 HB 0.00 0.07 0.05 -0.04 2.12 2.20 3ih5B1 VAL 171 HG13 0.01 0.02 0.07 -0.04 0.97 1.02 3ih5B1 VAL 171 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.84 3ih5B1 LYS 173 HA 0.01 -0.13 0.18 -0.75 4.32 3.63 3ih5B1 LYS 173 HB2 0.02 0.01 0.00 -0.04 1.87 1.86 3ih5B1 LYS 173 HB3 0.01 -0.00 0.08 -0.04 1.79 1.84 3ih5B1 LYS 173 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 3ih5B1 LYS 173 HG3 0.02 -0.01 -0.21 -0.04 1.46 1.22 3ih5B1 LYS 173 HD2 0.02 0.02 -0.11 -0.04 1.69 1.57 3ih5B1 LYS 173 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 3ih5B1 LYS 173 HE2 0.01 0.00 -0.05 -0.04 2.99 2.92 3ih5B1 LYS 173 HE3 0.02 0.02 -0.11 -0.04 2.99 2.87 3ih5B1 LYS 174 H 0.03 0.07 0.11 -0.55 8.42 8.08 3ih5B1 LYS 174 HA 0.07 0.28 0.96 -0.75 4.32 4.88 3ih5B1 LYS 174 HB2 0.12 0.01 -0.11 -0.04 1.87 1.85 3ih5B1 LYS 174 HB3 -0.01 -0.05 -0.15 -0.04 1.79 1.54 3ih5B1 LYS 174 HG2 0.04 -0.04 0.05 -0.04 1.46 1.46 3ih5B1 LYS 174 HG3 0.09 0.03 -0.08 -0.04 1.46 1.46 3ih5B1 LYS 174 HD2 0.12 0.03 -0.07 -0.04 1.69 1.73 3ih5B1 LYS 174 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 3ih5B1 LYS 174 HE2 0.02 -0.09 0.01 -0.04 2.99 2.89 3ih5B1 LYS 174 HE3 0.03 0.02 -0.00 -0.04 2.99 3.00 3ih5B1 GLU 175 H 0.28 0.27 0.03 -0.55 8.60 8.63 3ih5B1 GLU 175 HA 0.04 -0.02 0.59 -0.75 4.29 4.14 3ih5B1 GLU 175 HB2 0.04 0.08 -0.35 -0.04 2.09 1.81 3ih5B1 GLU 175 HB3 0.04 0.03 -0.11 -0.04 1.99 1.91 3ih5B1 GLU 175 HG2 -0.01 0.24 -0.18 -0.04 2.34 2.34 3ih5B1 GLU 175 HG3 -0.01 -0.08 0.03 -0.04 2.34 2.24 3ih5B1 ILE 176 H -0.15 0.05 0.04 -0.55 8.25 7.64 3ih5B1 ILE 176 HA -0.47 0.12 0.50 -0.75 4.18 3.57 3ih5B1 ILE 176 HB -0.38 0.13 -0.15 -0.04 1.89 1.45 3ih5B1 ILE 176 HG12 -0.14 -0.03 -0.10 -0.04 1.49 1.18 3ih5B1 ILE 176 HG13 -0.13 -0.00 -0.52 -0.04 1.21 0.51 3ih5B1 ILE 176 HG23 -0.85 -0.01 -0.14 -0.04 0.93 -0.11 3ih5B1 ILE 176 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.60 3ih5B1 VAL 177 H -0.19 0.63 0.32 -0.55 8.24 8.44 3ih5B1 VAL 177 HA -0.05 0.15 0.75 -0.75 4.13 4.23 3ih5B1 VAL 177 HB -0.18 0.02 0.08 -0.04 2.12 2.00 3ih5B1 VAL 177 HG13 0.10 -0.02 -0.13 -0.04 0.97 0.89 3ih5B1 VAL 177 HG23 -0.16 0.03 -0.10 -0.04 0.95 0.68 3ih5B1 SER 178 H -0.04 0.43 0.17 -0.55 8.46 8.47 3ih5B1 SER 178 HA -0.01 0.15 0.53 -0.75 4.49 4.40 3ih5B1 SER 178 HB2 0.04 0.19 -0.07 -0.04 3.95 4.07 3ih5B1 SER 178 HB3 0.13 -0.02 -0.15 -0.04 3.93 3.85 3ih5B1 PRO 179 HA -0.04 0.08 0.42 -0.51 4.44 4.39 3ih5B1 PRO 179 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.25 3ih5B1 PRO 179 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 3ih5B1 PRO 179 HG2 -0.02 0.05 0.06 -0.04 2.03 2.07 3ih5B1 PRO 179 HG3 -0.04 0.04 0.05 -0.04 2.03 2.04 3ih5B1 PRO 179 HD2 -0.01 0.11 0.16 -0.04 3.68 3.90 3ih5B1 PRO 179 HD3 -0.03 0.18 0.13 -0.04 3.65 3.89 3ih5B1 ALA 180 H 0.01 0.02 -0.64 -0.55 8.40 7.25 3ih5B1 ALA 180 HA 0.01 0.22 0.75 -0.75 4.34 4.56 3ih5B1 ALA 180 HB3 -0.01 -0.01 0.00 -0.04 1.41 1.35 3ih5B1 TYR 181 H 0.12 0.43 -0.28 -0.55 8.29 8.00 3ih5B1 TYR 181 HA -0.02 -0.02 0.33 -0.75 4.56 4.09 3ih5B1 TYR 181 HB2 -0.04 0.02 0.15 -0.04 3.06 3.15 3ih5B1 TYR 181 HB3 -0.02 0.11 -0.11 -0.04 2.98 2.92 3ih5B1 TYR 181 HD2 -0.02 -0.02 -0.25 -0.04 7.15 6.82 3ih5B1 TYR 181 HE2 -0.01 0.03 -0.33 -0.04 6.85 6.50 3ih5B1 GLN 182 H -0.68 0.11 0.15 -0.55 8.47 7.50 3ih5B1 GLN 182 HA -0.08 0.11 0.74 -0.75 4.36 4.38 3ih5B1 GLN 182 HB2 -0.19 0.01 0.11 -0.04 2.15 2.03 3ih5B1 GLN 182 HB3 -0.20 -0.01 0.05 -0.04 2.02 1.82 3ih5B1 GLN 182 HG2 -0.08 -0.02 -0.06 -0.04 2.40 2.20 3ih5B1 GLN 182 HG3 -0.07 0.02 0.02 -0.04 2.39 2.32 3ih5B1 GLN 182 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.83 3ih5B1 GLN 182 HE22 -0.04 0.00 -0.02 -0.04 7.69 7.58 3ih5B1 GLY 183 H -0.01 0.20 0.19 -0.55 8.43 8.26 3ih5B1 GLY 183 HA2 0.01 0.19 0.87 -0.51 4.01 4.57 3ih5B1 GLY 183 HA3 0.08 0.21 0.21 -0.51 4.01 4.00 3ih5B1 GLU 184 H -0.02 0.71 0.32 -0.55 8.60 9.07 3ih5B1 GLU 184 HA -0.04 0.02 0.62 -0.75 4.29 4.13 3ih5B1 GLU 184 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 3ih5B1 GLU 184 HB3 -0.05 0.07 0.27 -0.04 1.99 2.23 3ih5B1 GLU 184 HG2 -0.09 -0.03 -0.35 -0.04 2.34 1.83 3ih5B1 GLU 184 HG3 -0.05 -0.01 -0.00 -0.04 2.34 2.23 3ih5B1 VAL 185 H -0.06 0.17 0.26 -0.55 8.24 8.06 3ih5B1 VAL 185 HA -0.10 0.18 0.98 -0.75 4.13 4.43 3ih5B1 VAL 185 HB -0.05 -0.01 0.18 -0.04 2.12 2.19 3ih5B1 VAL 185 HG13 -0.06 -0.02 -0.14 -0.04 0.97 0.71 3ih5B1 VAL 185 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.89 3ih5B1 ILE 186 H -0.18 0.77 0.35 -0.55 8.25 8.64 3ih5B1 ILE 186 HA -0.20 0.15 0.94 -0.75 4.18 4.32 3ih5B1 ILE 186 HB -0.36 -0.00 0.18 -0.04 1.89 1.67 3ih5B1 ILE 186 HG12 -0.15 0.02 -0.15 -0.04 1.49 1.17 3ih5B1 ILE 186 HG13 -0.20 -0.04 -0.43 -0.04 1.21 0.50 3ih5B1 ILE 186 HG23 -0.57 -0.01 -0.18 -0.04 0.93 0.12 3ih5B1 ILE 186 HD13 -0.23 0.01 -0.12 -0.04 0.88 0.50 3ih5B1 ARG 187 H -0.18 0.22 0.12 -0.55 8.46 8.07 3ih5B1 ARG 187 HA -0.20 0.19 1.06 -0.75 4.34 4.64 3ih5B1 ARG 187 HB2 -0.09 -0.00 0.22 -0.04 1.90 1.98 3ih5B1 ARG 187 HB3 -0.08 -0.00 0.10 -0.04 1.80 1.78 3ih5B1 ARG 187 HG2 -0.08 -0.00 -0.14 -0.04 1.67 1.40 3ih5B1 ARG 187 HG3 -0.09 0.03 -0.04 -0.04 1.67 1.53 3ih5B1 ARG 187 HD2 -0.04 0.01 0.03 -0.04 3.22 3.17 3ih5B1 ARG 187 HD3 -0.04 -0.04 0.00 -0.04 3.22 3.10 3ih5B1 HIS 188 H -0.33 0.41 0.23 -0.55 8.41 8.18 3ih5B1 HIS 188 HA -0.05 0.09 0.39 -0.75 4.63 4.30 3ih5B1 HIS 188 HB2 -0.85 -0.03 -0.06 -0.04 3.26 2.28 3ih5B1 HIS 188 HB3 0.01 0.02 -0.05 -0.04 3.20 3.14 3ih5B1 HIS 188 HD2 -1.01 -0.01 -0.08 -0.04 6.97 5.82 3ih5B1 HIS 188 HE1 0.22 0.06 -0.06 -0.04 7.75 7.92 3ih5B1 ASP 189 H 0.20 0.19 0.13 -0.55 8.40 8.37 3ih5B1 ASP 189 HA 0.10 0.12 0.87 -0.75 4.63 4.97 3ih5B1 ASP 189 HB2 0.08 0.09 0.16 -0.04 2.71 3.00 3ih5B1 ASP 189 HB3 0.13 0.03 0.21 -0.04 2.70 3.02 3ih5B1 VAL 190 H 0.14 0.28 0.11 -0.55 8.24 8.23 3ih5B1 VAL 190 HA 0.40 0.10 0.19 -0.75 4.13 4.07 3ih5B1 VAL 190 HB 0.12 -0.02 -0.00 -0.04 2.12 2.17 3ih5B1 VAL 190 HG13 0.13 -0.00 -0.12 -0.04 0.97 0.94 3ih5B1 VAL 190 HG23 0.16 0.01 -0.09 -0.04 0.95 0.99 3ih5B1 LYS 191 H 0.10 0.05 -0.27 -0.55 8.42 7.75 3ih5B1 LYS 191 HA 0.05 0.05 0.33 -0.75 4.32 3.99 3ih5B1 LYS 191 HB2 0.06 -0.06 0.03 -0.04 1.87 1.85 3ih5B1 LYS 191 HB3 0.03 0.10 -0.07 -0.04 1.79 1.80 3ih5B1 LYS 191 HG2 0.02 0.04 0.03 -0.04 1.46 1.51 3ih5B1 LYS 191 HG3 0.04 -0.08 0.04 -0.04 1.46 1.42 3ih5B1 LYS 191 HD2 0.03 0.04 0.00 -0.04 1.69 1.72 3ih5B1 LYS 191 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 3ih5B1 LYS 191 HE2 0.03 -0.03 0.03 -0.04 2.99 2.98 3ih5B1 LYS 191 HE3 0.05 -0.07 0.04 -0.04 2.99 2.96 3ih5B1 LYS 192 H 0.12 0.44 -0.36 -0.55 8.42 8.07 3ih5B1 LYS 192 HA -0.06 0.07 0.23 -0.75 4.32 3.81 3ih5B1 LYS 192 HB2 -0.12 0.05 0.03 -0.04 1.87 1.79 3ih5B1 LYS 192 HB3 -0.19 0.02 0.11 -0.04 1.79 1.70 3ih5B1 LYS 192 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.35 3ih5B1 LYS 192 HG3 0.06 -0.06 0.07 -0.04 1.46 1.48 3ih5B1 LYS 192 HD2 0.04 -0.06 0.04 -0.04 1.69 1.67 3ih5B1 LYS 192 HD3 -0.01 0.05 0.03 -0.04 1.68 1.70 3ih5B1 LYS 192 HE2 -0.04 0.05 0.01 -0.04 2.99 2.98 3ih5B1 LYS 192 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.91 3ih5B1 TYR 193 H 0.16 0.37 -0.44 -0.55 8.29 7.84 3ih5B1 TYR 193 HA -0.02 0.21 0.85 -0.75 4.56 4.84 3ih5B1 TYR 193 HB2 0.15 -0.07 0.00 -0.04 3.06 3.10 3ih5B1 TYR 193 HB3 -0.16 -0.04 -0.05 -0.04 2.98 2.69 3ih5B1 TYR 193 HD2 0.08 0.04 -0.13 -0.04 7.15 7.10 3ih5B1 TYR 193 HE2 0.09 -0.03 -0.12 -0.04 6.85 6.76 3ih5B1 VAL 194 H 0.11 0.52 0.13 -0.55 8.24 8.44 3ih5B1 VAL 194 HA -0.02 0.13 0.48 -0.75 4.13 3.97 3ih5B1 VAL 194 HB 0.04 -0.05 -0.01 -0.04 2.12 2.06 3ih5B1 VAL 194 HG13 0.03 -0.02 -0.36 -0.04 0.97 0.59 3ih5B1 VAL 194 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.88 3ih5B1 ALA 195 H -0.02 0.13 0.11 -0.55 8.40 8.07 3ih5B1 ALA 195 HA -0.01 0.15 0.87 -0.75 4.34 4.60 3ih5B1 ALA 195 HB3 -0.02 0.03 0.00 -0.04 1.41 1.38 3ih5B1 ASP 196 H -0.01 0.14 0.08 -0.55 8.40 8.06 3ih5B1 ASP 196 HA -0.00 0.01 0.23 -0.75 4.63 4.12 3ih5B1 ASP 196 HB2 -0.01 0.06 0.07 -0.04 2.71 2.79 3ih5B1 ASP 196 HB3 -0.01 -0.10 0.01 -0.04 2.70 2.56 3ih5B1 THR 197 H -0.03 0.01 0.12 -0.55 8.28 7.84 3ih5B1 THR 197 HA 0.05 0.16 0.30 -0.75 4.39 4.15 3ih5B1 THR 197 HB -0.26 -0.01 0.00 -0.04 4.32 4.02 3ih5B1 THR 197 HG23 0.02 0.01 0.00 -0.04 1.22 1.21 3ih5B1 ASP 198 H -0.07 0.00 0.08 -0.55 8.40 7.86 3ih5B1 ASP 198 HA -0.04 -0.02 0.31 -0.75 4.63 4.12 3ih5B1 ASP 198 HB2 -0.00 -0.06 -0.14 -0.04 2.71 2.46 3ih5B1 ASP 198 HB3 0.02 0.20 -0.08 -0.04 2.70 2.80 3ih5B1 TYR 199 H -0.25 0.19 -0.01 -0.55 8.29 7.67 3ih5B1 TYR 199 HA -0.01 0.12 0.36 -0.75 4.56 4.28 3ih5B1 TYR 199 HB2 -0.01 -0.01 0.06 -0.04 3.06 3.06 3ih5B1 TYR 199 HB3 -0.01 0.19 -0.03 -0.04 2.98 3.09 3ih5B1 TYR 199 HD2 -0.01 0.08 -0.34 -0.04 7.15 6.84 3ih5B1 TYR 199 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 3ih5B1 VAL 200 H 0.13 0.30 0.10 -0.55 8.24 8.22 3ih5B1 VAL 200 HA 0.01 0.16 0.88 -0.75 4.13 4.42 3ih5B1 VAL 200 HB 0.02 -0.01 -0.02 -0.04 2.12 2.08 3ih5B1 VAL 200 HG13 -0.00 0.03 -0.06 -0.04 0.97 0.90 3ih5B1 VAL 200 HG23 -0.03 0.01 -0.25 -0.04 0.95 0.64 3ih5B1 VAL 201 H 0.09 0.18 0.10 -0.55 8.24 8.06 3ih5B1 VAL 201 HA 0.07 0.13 0.81 -0.75 4.13 4.39 3ih5B1 VAL 201 HB 0.07 -0.01 0.12 -0.04 2.12 2.26 3ih5B1 VAL 201 HG13 0.04 0.02 -0.06 -0.04 0.97 0.92 3ih5B1 VAL 201 HG23 0.16 0.01 -0.06 -0.04 0.95 1.02 3ih5B1 LYS 202 H 0.04 0.23 0.19 -0.55 8.42 8.33 3ih5B1 LYS 202 HA 0.02 0.19 0.86 -0.75 4.32 4.64 3ih5B1 LYS 202 HB2 0.03 -0.03 -0.07 -0.04 1.87 1.76 3ih5B1 LYS 202 HB3 0.01 -0.01 -0.03 -0.04 1.79 1.72 3ih5B1 LYS 202 HG2 0.02 0.04 -0.24 -0.04 1.46 1.23 3ih5B1 LYS 202 HG3 0.03 0.01 -0.44 -0.04 1.46 1.02 3ih5B1 LYS 202 HD2 0.02 0.05 -0.07 -0.04 1.69 1.65 3ih5B1 LYS 202 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.55 3ih5B1 LYS 202 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 3ih5B1 LYS 202 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 3ih5B1 VAL 203 H 0.02 0.24 0.06 -0.55 8.24 8.01 3ih5B1 VAL 203 HA 0.06 0.14 0.45 -0.75 4.13 4.03 3ih5B1 VAL 203 HB 0.04 0.08 0.12 -0.04 2.12 2.31 3ih5B1 VAL 203 HG13 0.02 -0.00 -0.01 -0.04 0.97 0.94 3ih5B1 VAL 203 HG23 0.04 0.00 -0.16 -0.04 0.95 0.79 3ih5B1 ILE 204 H 0.08 0.18 -0.02 -0.55 8.25 7.95 3ih5B1 ILE 204 HA -0.06 0.08 0.52 -0.75 4.18 3.96 3ih5B1 ILE 204 HB -0.36 0.06 0.10 -0.04 1.89 1.65 3ih5B1 ILE 204 HG12 -0.16 0.04 -0.00 -0.04 1.49 1.33 3ih5B1 ILE 204 HG13 -0.08 0.01 -0.00 -0.04 1.21 1.10 3ih5B1 ILE 204 HG23 -0.45 -0.07 -0.17 -0.04 0.93 0.20 3ih5B1 ILE 204 HD13 0.02 0.00 -0.08 -0.04 0.88 0.78 3ih5B1 GLU 205 H -0.06 0.16 0.19 -0.55 8.60 8.34 3ih5B1 GLU 205 HA -0.01 0.15 0.34 -0.75 4.29 4.02 3ih5B1 GLU 205 HB2 -0.02 0.05 0.16 -0.04 2.09 2.23 3ih5B1 GLU 205 HB3 -0.03 -0.03 0.12 -0.04 1.99 2.01 3ih5B1 GLU 205 HG2 -0.01 -0.00 -0.12 -0.04 2.34 2.16 3ih5B1 GLU 205 HG3 -0.01 0.03 0.03 -0.04 2.34 2.36 3ih5B1 ARG 206 H -0.10 0.09 -0.05 -0.55 8.46 7.84 3ih5B1 ARG 206 HA -0.02 0.08 0.30 -0.75 4.34 3.95 3ih5B1 ARG 206 HB2 -0.03 0.06 0.11 -0.04 1.90 1.99 3ih5B1 ARG 206 HB3 -0.08 -0.04 0.11 -0.04 1.80 1.74 3ih5B1 ARG 206 HG2 -0.26 -0.05 -0.21 -0.04 1.67 1.11 3ih5B1 ARG 206 HG3 -0.02 0.07 -0.22 -0.04 1.67 1.46 3ih5B1 ARG 206 HD2 -0.03 0.03 -0.02 -0.04 3.22 3.16 3ih5B1 ARG 206 HD3 -0.08 -0.03 -0.01 -0.04 3.22 3.06 3ih5B1 HIS 207 H -0.07 0.21 -0.82 -0.55 8.41 7.19 3ih5B1 HIS 207 HA 0.00 0.10 0.44 -0.75 4.63 4.42 3ih5B1 HIS 207 HB2 0.00 0.24 0.04 -0.04 3.26 3.50 3ih5B1 HIS 207 HB3 0.00 0.00 0.10 -0.04 3.20 3.26 3ih5B1 HIS 207 HD2 -0.00 0.06 -0.09 -0.04 6.97 6.89 3ih5B1 HIS 207 HE1 0.00 0.00 0.00 -0.04 7.75 7.71 3ih5B1 VAL 208 H 0.05 0.43 -0.33 -0.55 8.24 7.84 3ih5B1 VAL 208 HA 0.04 0.16 0.78 -0.75 4.13 4.36 3ih5B1 VAL 208 HB 0.04 -0.02 -0.09 -0.04 2.12 2.01 3ih5B1 VAL 208 HG13 0.02 0.03 -0.03 -0.04 0.97 0.95 3ih5B1 VAL 208 HG23 0.02 -0.01 0.05 -0.04 0.95 0.97 3ih5B1 GLU 209 H 0.03 0.25 -0.19 -0.55 8.60 8.14 3ih5B1 GLU 209 HA 0.01 0.07 0.79 -0.75 4.29 4.40 3ih5B1 GLU 209 HB2 0.01 0.07 0.15 -0.04 2.09 2.27 3ih5B1 GLU 209 HB3 0.01 0.06 -0.02 -0.04 1.99 1.99 3ih5B1 GLU 209 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 3ih5B1 GLU 209 HG3 0.00 0.00 -0.17 -0.04 2.34 2.14 3ih5B1 LYS 210 H 0.01 0.08 0.11 -0.55 8.42 8.06 3ih5B1 LYS 210 HA 0.01 0.00 0.28 -0.75 4.32 3.86 3ih5B1 LYS 210 HB2 0.01 0.02 0.06 -0.04 1.87 1.92 3ih5B1 LYS 210 HB3 0.01 -0.02 0.13 -0.04 1.79 1.87 3ih5B1 LYS 210 HG2 0.00 -0.05 0.01 -0.04 1.46 1.38 3ih5B1 LYS 210 HG3 0.01 -0.02 -0.16 -0.04 1.46 1.25 3ih5B1 LYS 210 HD2 0.00 -0.07 -0.12 -0.04 1.69 1.46 3ih5B1 LYS 210 HD3 0.00 0.18 -0.12 -0.04 1.68 1.69 3ih5B1 LYS 210 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 3ih5B1 LYS 210 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 3ih5B1 ALA 211 H 0.01 0.05 0.15 -0.55 8.40 8.07 3ih5B1 ALA 211 HA 0.01 0.06 0.50 -0.75 4.34 4.15 3ih5B1 ALA 211 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 3ih5B1 LYS 212 H 0.01 0.10 0.19 -0.55 8.42 8.16 3ih5B1 LYS 212 HA 0.00 0.09 0.60 -0.75 4.32 4.26 3ih5B1 LYS 212 HB2 0.00 -0.00 -0.04 -0.04 1.87 1.80 3ih5B1 LYS 212 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 3ih5B1 LYS 212 HG2 0.01 0.08 0.08 -0.04 1.46 1.58 3ih5B1 LYS 212 HG3 0.01 -0.04 0.17 -0.04 1.46 1.56 3ih5B1 LYS 212 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 3ih5B1 LYS 212 HD3 0.00 0.01 -0.00 -0.04 1.68 1.66 3ih5B1 LYS 212 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 3ih5B1 LYS 212 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 3ih5B1 ASN 213 H 0.00 0.09 0.06 -0.55 8.53 8.14 3ih5B1 ASN 213 HA 0.00 0.24 0.59 -0.75 4.76 4.84 3ih5B1 ASN 213 HB2 0.00 -0.01 0.09 -0.04 2.88 2.92 3ih5B1 ASN 213 HB3 0.00 0.02 0.06 -0.04 2.79 2.83 3ih5B1 ASN 213 HD21 0.00 0.01 -0.03 -0.04 7.03 6.98 3ih5B1 ASN 213 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69