============================================================================= 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 4 1.000 12.057 -6.411 0.794 -99.200 -91.000 TYR 11 0.840 6.116 -3.195 -4.705 -99.200 -91.000 PHE 12 1.000 -2.377 -6.091 -2.782 -99.200 -91.000 TYR 15 0.840 0.473 -0.014 6.316 -99.200 -91.000 PHE 40 1.000 -7.241 3.233 -7.325 -99.200 -91.000 HIS 48 0.900 -5.683 -9.006 11.579 -99.200 -91.000 HIS 54 0.900 -3.968 -5.575 8.081 -99.200 -91.000 HIS 56 0.900 -4.399 -6.026 3.532 -99.200 -91.000 PHE 61 1.000 4.350 2.073 -7.158 -99.200 -91.000 TYR 65 0.840 8.999 1.036 -5.836 -99.200 -91.000 PHE 72 1.000 8.302 4.479 -1.476 -99.200 -91.000 PHE 73 1.000 5.794 0.773 -0.259 -99.200 -91.000 HIS 83 0.900 9.976 6.534 13.269 -99.200 -91.000 PHE 84 1.000 3.222 3.214 13.752 -99.200 -91.000 HIS 85 0.900 9.427 -3.422 8.026 -99.200 -91.000 TYR 100 0.840 -7.659 -4.757 -1.453 -99.200 -91.000 TRP 110 1.040 -4.413 10.587 -4.264 -99.200 -91.000 TRP6 110 1.020 -2.899 10.177 -6.012 -99.200 -91.000 PHE 113 1.000 -5.713 -0.944 -10.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l5iA24 SER 4 HA 0.02 -0.05 0.18 -0.75 4.49 3.88 1l5iA24 SER 4 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1l5iA24 SER 4 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 1l5iA24 GLY 5 H 0.03 0.26 0.15 -0.55 8.43 8.32 1l5iA24 GLY 5 HA2 0.03 0.09 0.63 -0.51 4.01 4.24 1l5iA24 GLY 5 HA3 0.04 0.03 0.25 -0.51 4.01 3.81 1l5iA24 ARG 6 H 0.04 0.23 0.12 -0.55 8.46 8.29 1l5iA24 ARG 6 HA 0.08 0.21 1.04 -0.75 4.34 4.91 1l5iA24 ARG 6 HB2 0.03 -0.00 -0.09 -0.04 1.90 1.80 1l5iA24 ARG 6 HB3 0.02 -0.01 0.06 -0.04 1.80 1.83 1l5iA24 ARG 6 HG2 0.03 0.01 -0.17 -0.04 1.67 1.50 1l5iA24 ARG 6 HG3 0.06 0.02 0.05 -0.04 1.67 1.76 1l5iA24 ARG 6 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 1l5iA24 ARG 6 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 1l5iA24 PHE 7 H 0.22 0.19 0.08 -0.55 8.34 8.27 1l5iA24 PHE 7 HA 0.02 0.08 0.54 -0.75 4.62 4.51 1l5iA24 PHE 7 HB2 0.04 0.03 0.06 -0.04 3.15 3.24 1l5iA24 PHE 7 HB3 0.03 0.01 0.17 -0.04 3.06 3.23 1l5iA24 PHE 7 HD2 0.05 0.02 -0.14 -0.04 7.28 7.17 1l5iA24 PHE 7 HE2 0.08 -0.07 -0.13 -0.04 7.38 7.23 1l5iA24 PHE 7 HZ 0.14 -0.04 -0.02 -0.04 7.32 7.36 1l5iA24 SER 8 H -0.21 0.29 0.19 -0.55 8.46 8.19 1l5iA24 SER 8 HA -0.31 0.09 0.92 -0.75 4.49 4.44 1l5iA24 SER 8 HB2 -0.09 0.02 -0.04 -0.04 3.95 3.80 1l5iA24 SER 8 HB3 -0.08 0.06 -0.07 -0.04 3.93 3.81 1l5iA24 ILE 9 H -0.40 0.26 -0.29 -0.55 8.25 7.26 1l5iA24 ILE 9 HA -0.17 0.20 0.92 -0.75 4.18 4.37 1l5iA24 ILE 9 HB -0.00 0.07 0.06 -0.04 1.89 1.98 1l5iA24 ILE 9 HG12 -0.21 0.04 -0.13 -0.04 1.49 1.15 1l5iA24 ILE 9 HG13 -1.01 -0.04 -0.24 -0.04 1.21 -0.13 1l5iA24 ILE 9 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.67 1l5iA24 ILE 9 HD13 0.25 -0.02 -0.10 -0.04 0.88 0.97 1l5iA24 LYS 10 H -0.09 0.25 0.09 -0.55 8.42 8.11 1l5iA24 LYS 10 HA -0.03 0.33 0.95 -0.75 4.32 4.82 1l5iA24 LYS 10 HB2 -0.06 -0.01 -0.10 -0.04 1.87 1.66 1l5iA24 LYS 10 HB3 -0.04 0.00 -0.01 -0.04 1.79 1.70 1l5iA24 LYS 10 HG2 -0.03 0.08 -0.21 -0.04 1.46 1.25 1l5iA24 LYS 10 HG3 -0.06 -0.03 -0.19 -0.04 1.46 1.14 1l5iA24 LYS 10 HD2 -0.03 -0.00 -0.10 -0.04 1.69 1.52 1l5iA24 LYS 10 HD3 -0.03 -0.01 -0.09 -0.04 1.68 1.51 1l5iA24 LYS 10 HE2 -0.00 -0.04 -0.15 -0.04 2.99 2.76 1l5iA24 LYS 10 HE3 0.00 0.05 -0.30 -0.04 2.99 2.70 1l5iA24 ALA 11 H -0.03 0.65 0.23 -0.55 8.40 8.70 1l5iA24 ALA 11 HA -0.04 0.11 0.54 -0.75 4.34 4.19 1l5iA24 ALA 11 HB3 -0.36 -0.01 0.00 -0.04 1.41 0.99 1l5iA24 LYS 12 H 0.03 0.20 0.21 -0.55 8.42 8.31 1l5iA24 LYS 12 HA 0.23 0.11 0.70 -0.75 4.32 4.61 1l5iA24 LYS 12 HB2 0.10 -0.03 -0.03 -0.04 1.87 1.86 1l5iA24 LYS 12 HB3 0.08 0.01 0.13 -0.04 1.79 1.97 1l5iA24 LYS 12 HG2 0.08 -0.05 -0.10 -0.04 1.46 1.34 1l5iA24 LYS 12 HG3 0.16 -0.02 0.11 -0.04 1.46 1.68 1l5iA24 LYS 12 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 1l5iA24 LYS 12 HD3 0.09 0.09 -0.24 -0.04 1.68 1.57 1l5iA24 LYS 12 HE2 0.05 -0.05 -0.00 -0.04 2.99 2.95 1l5iA24 LYS 12 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 1l5iA24 ASN 13 H 0.05 0.07 0.12 -0.55 8.53 8.22 1l5iA24 ASN 13 HA 0.19 0.37 1.20 -0.75 4.76 5.77 1l5iA24 ASN 13 HB2 0.17 -0.11 0.16 -0.04 2.88 3.06 1l5iA24 ASN 13 HB3 0.16 0.04 0.05 -0.04 2.79 3.00 1l5iA24 ASN 13 HD21 0.10 0.24 0.18 -0.04 7.03 7.51 1l5iA24 ASN 13 HD22 0.11 0.02 0.11 -0.04 7.74 7.95 1l5iA24 TYR 14 H 0.22 0.66 0.37 -0.55 8.29 8.99 1l5iA24 TYR 14 HA 0.20 0.30 1.08 -0.75 4.56 5.38 1l5iA24 TYR 14 HB2 0.46 0.02 0.04 -0.04 3.06 3.54 1l5iA24 TYR 14 HB3 0.15 -0.00 -0.10 -0.04 2.98 2.98 1l5iA24 TYR 14 HD2 0.40 -0.01 -0.20 -0.04 7.15 7.29 1l5iA24 TYR 14 HE2 0.05 0.07 -0.09 -0.04 6.85 6.84 1l5iA24 PHE 15 H 0.32 0.59 0.40 -0.55 8.34 9.10 1l5iA24 PHE 15 HA 0.01 0.42 1.26 -0.75 4.62 5.56 1l5iA24 PHE 15 HB2 -0.02 -0.03 0.15 -0.04 3.15 3.21 1l5iA24 PHE 15 HB3 -0.02 0.03 -0.01 -0.04 3.06 3.01 1l5iA24 PHE 15 HD2 -0.20 0.02 -0.15 -0.04 7.28 6.91 1l5iA24 PHE 15 HE2 -0.61 -0.03 -0.13 -0.04 7.38 6.57 1l5iA24 PHE 15 HZ -0.22 -0.05 -0.12 -0.04 7.32 6.90 1l5iA24 LEU 16 H 0.03 0.45 0.31 -0.55 8.37 8.61 1l5iA24 LEU 16 HA -0.22 0.36 0.97 -0.75 4.35 4.70 1l5iA24 LEU 16 HB2 -0.02 -0.04 0.06 -0.04 1.64 1.60 1l5iA24 LEU 16 HB3 -0.54 0.02 -0.07 -0.04 1.64 1.01 1l5iA24 LEU 16 HG -0.40 0.05 -0.12 -0.04 1.64 1.14 1l5iA24 LEU 16 HD13 -0.98 0.01 -0.37 -0.04 0.93 -0.46 1l5iA24 LEU 16 HD23 -0.11 -0.02 -0.21 -0.04 0.89 0.51 1l5iA24 THR 17 H -0.29 0.29 0.28 -0.55 8.28 8.01 1l5iA24 THR 17 HA -0.02 0.33 1.11 -0.75 4.39 5.05 1l5iA24 THR 17 HB -0.09 -0.04 0.19 -0.04 4.32 4.34 1l5iA24 THR 17 HG23 -0.19 -0.01 -0.06 -0.04 1.22 0.92 1l5iA24 TYR 18 H 0.19 0.49 0.23 -0.55 8.29 8.65 1l5iA24 TYR 18 HA -0.01 0.25 0.96 -0.75 4.56 5.01 1l5iA24 TYR 18 HB2 -0.07 -0.06 0.23 -0.04 3.06 3.11 1l5iA24 TYR 18 HB3 -0.09 0.03 0.00 -0.04 2.98 2.88 1l5iA24 TYR 18 HD2 -0.02 0.12 -0.11 -0.04 7.15 7.09 1l5iA24 TYR 18 HE2 0.03 0.07 -0.19 -0.04 6.85 6.72 1l5iA24 PRO 19 HA -0.09 0.03 0.55 -0.51 4.44 4.42 1l5iA24 PRO 19 HB2 -0.04 0.05 -0.05 -0.04 2.28 2.19 1l5iA24 PRO 19 HB3 -0.10 -0.01 0.04 -0.04 2.02 1.92 1l5iA24 PRO 19 HG2 -0.03 0.05 0.07 -0.04 2.03 2.08 1l5iA24 PRO 19 HG3 -0.08 0.04 0.05 -0.04 2.03 2.00 1l5iA24 PRO 19 HD2 0.01 0.11 0.22 -0.04 3.68 3.97 1l5iA24 PRO 19 HD3 -0.07 0.34 0.11 -0.04 3.65 3.99 1l5iA24 LYS 20 H -0.09 0.05 -0.00 -0.55 8.42 7.83 1l5iA24 LYS 20 HA -0.06 0.05 0.30 -0.75 4.32 3.85 1l5iA24 LYS 20 HB2 -0.02 -0.00 0.15 -0.04 1.87 1.96 1l5iA24 LYS 20 HB3 -0.02 -0.08 -0.02 -0.04 1.79 1.63 1l5iA24 LYS 20 HG2 -0.01 0.20 -0.55 -0.04 1.46 1.06 1l5iA24 LYS 20 HG3 -0.01 -0.02 0.09 -0.04 1.46 1.48 1l5iA24 LYS 20 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1l5iA24 LYS 20 HD3 0.00 -0.05 -0.09 -0.04 1.68 1.50 1l5iA24 LYS 20 HE2 0.04 0.06 -0.05 -0.04 2.99 2.99 1l5iA24 LYS 20 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1l5iA24 CYS 21 H -0.07 0.29 -0.53 -0.55 8.50 7.64 1l5iA24 CYS 21 HA -0.36 0.10 0.71 -0.75 4.58 4.28 1l5iA24 CYS 21 HB2 -0.05 0.02 -0.26 -0.04 2.97 2.64 1l5iA24 CYS 21 HB3 -0.10 0.03 0.00 -0.04 2.97 2.86 1l5iA24 ASP 22 H -0.34 0.20 0.09 -0.55 8.40 7.80 1l5iA24 ASP 22 HA -0.12 0.18 0.48 -0.75 4.63 4.42 1l5iA24 ASP 22 HB2 -0.08 -0.04 0.00 -0.04 2.71 2.55 1l5iA24 ASP 22 HB3 -0.05 -0.02 0.12 -0.04 2.70 2.71 1l5iA24 LEU 23 H -0.36 0.01 -0.70 -0.55 8.37 6.78 1l5iA24 LEU 23 HA -0.12 -0.00 0.45 -0.75 4.35 3.92 1l5iA24 LEU 23 HB2 -0.37 -0.01 -0.08 -0.04 1.64 1.14 1l5iA24 LEU 23 HB3 -0.36 0.04 -0.09 -0.04 1.64 1.18 1l5iA24 LEU 23 HG -0.16 0.07 -0.12 -0.04 1.64 1.38 1l5iA24 LEU 23 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 1l5iA24 LEU 23 HD23 -0.14 0.02 -0.15 -0.04 0.89 0.58 1l5iA24 THR 24 H -0.08 0.05 0.18 -0.55 8.28 7.87 1l5iA24 THR 24 HA -0.09 0.27 0.60 -0.75 4.39 4.42 1l5iA24 THR 24 HB -0.05 0.02 0.15 -0.04 4.32 4.41 1l5iA24 THR 24 HG23 -0.04 0.08 0.06 -0.04 1.22 1.28 1l5iA24 LYS 25 H -0.06 0.24 0.14 -0.55 8.42 8.18 1l5iA24 LYS 25 HA -0.09 0.17 0.40 -0.75 4.32 4.04 1l5iA24 LYS 25 HB2 -0.03 0.03 -0.00 -0.04 1.87 1.83 1l5iA24 LYS 25 HB3 -0.04 0.10 -0.02 -0.04 1.79 1.78 1l5iA24 LYS 25 HG2 -0.03 0.09 0.07 -0.04 1.46 1.54 1l5iA24 LYS 25 HG3 -0.03 -0.19 0.11 -0.04 1.46 1.30 1l5iA24 LYS 25 HD2 -0.01 -0.02 -0.11 -0.04 1.69 1.52 1l5iA24 LYS 25 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 1l5iA24 LYS 25 HE2 -0.01 0.08 -0.05 -0.04 2.99 2.97 1l5iA24 LYS 25 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1l5iA24 GLU 26 H -0.04 0.07 -0.14 -0.55 8.60 7.94 1l5iA24 GLU 26 HA -0.03 0.16 0.40 -0.75 4.29 4.07 1l5iA24 GLU 26 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.08 1l5iA24 GLU 26 HB3 -0.02 0.08 -0.07 -0.04 1.99 1.94 1l5iA24 GLU 26 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 1l5iA24 GLU 26 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 1l5iA24 ASN 27 H -0.05 0.05 -0.21 -0.55 8.53 7.77 1l5iA24 ASN 27 HA -0.04 0.13 0.41 -0.75 4.76 4.50 1l5iA24 ASN 27 HB2 -0.06 0.08 0.05 -0.04 2.88 2.91 1l5iA24 ASN 27 HB3 -0.03 0.11 0.07 -0.04 2.79 2.90 1l5iA24 ASN 27 HD21 -0.02 0.05 -0.04 -0.04 7.03 6.97 1l5iA24 ASN 27 HD22 -0.02 0.05 -0.00 -0.04 7.74 7.73 1l5iA24 ALA 28 H -0.11 0.47 -0.24 -0.55 8.40 7.98 1l5iA24 ALA 28 HA -0.11 0.08 0.38 -0.75 4.34 3.94 1l5iA24 ALA 28 HB3 -0.17 0.07 -0.03 -0.04 1.41 1.24 1l5iA24 LEU 29 H -0.08 0.41 -0.47 -0.55 8.37 7.68 1l5iA24 LEU 29 HA -0.13 0.02 0.40 -0.75 4.35 3.89 1l5iA24 LEU 29 HB2 -0.05 -0.04 0.05 -0.04 1.64 1.56 1l5iA24 LEU 29 HB3 -0.05 0.01 0.25 -0.04 1.64 1.80 1l5iA24 LEU 29 HG 0.02 -0.05 -0.09 -0.04 1.64 1.48 1l5iA24 LEU 29 HD13 -0.04 0.01 -0.23 -0.04 0.93 0.63 1l5iA24 LEU 29 HD23 -0.23 -0.02 -0.04 -0.04 0.89 0.56 1l5iA24 SER 30 H -0.08 0.58 -0.13 -0.55 8.46 8.28 1l5iA24 SER 30 HA -0.12 0.05 0.41 -0.75 4.49 4.08 1l5iA24 SER 30 HB2 -0.05 -0.03 0.09 -0.04 3.95 3.92 1l5iA24 SER 30 HB3 -0.06 0.04 0.19 -0.04 3.93 4.06 1l5iA24 GLN 31 H -0.09 0.66 -0.12 -0.55 8.47 8.38 1l5iA24 GLN 31 HA -0.08 0.05 0.38 -0.75 4.36 3.96 1l5iA24 GLN 31 HB2 -0.07 0.01 0.15 -0.04 2.15 2.20 1l5iA24 GLN 31 HB3 -0.07 0.04 -0.06 -0.04 2.02 1.88 1l5iA24 GLN 31 HG2 -0.06 -0.03 0.02 -0.04 2.40 2.29 1l5iA24 GLN 31 HG3 -0.05 0.05 0.06 -0.04 2.39 2.41 1l5iA24 GLN 31 HE21 -0.03 -0.07 -0.01 -0.04 6.97 6.83 1l5iA24 GLN 31 HE22 -0.02 -0.02 0.15 -0.04 7.69 7.77 1l5iA24 ILE 32 H -0.11 0.68 -0.17 -0.55 8.25 8.10 1l5iA24 ILE 32 HA -0.12 0.05 0.39 -0.75 4.18 3.75 1l5iA24 ILE 32 HB -0.12 0.09 0.15 -0.04 1.89 1.97 1l5iA24 ILE 32 HG12 -0.02 0.00 0.06 -0.04 1.49 1.49 1l5iA24 ILE 32 HG13 0.03 -0.12 -0.07 -0.04 1.21 1.01 1l5iA24 ILE 32 HG23 -0.06 -0.03 -0.17 -0.04 0.93 0.63 1l5iA24 ILE 32 HD13 0.15 -0.01 -0.07 -0.04 0.88 0.91 1l5iA24 THR 33 H -0.27 0.63 -0.24 -0.55 8.28 7.85 1l5iA24 THR 33 HA -0.61 -0.02 0.37 -0.75 4.39 3.38 1l5iA24 THR 33 HB -0.35 0.03 0.17 -0.04 4.32 4.13 1l5iA24 THR 33 HG23 -0.89 -0.05 -0.03 -0.04 1.22 0.21 1l5iA24 ASN 34 H -0.16 0.41 -0.47 -0.55 8.53 7.77 1l5iA24 ASN 34 HA -0.09 0.02 0.52 -0.75 4.76 4.46 1l5iA24 ASN 34 HB2 -0.08 0.11 0.14 -0.04 2.88 3.01 1l5iA24 ASN 34 HB3 -0.05 -0.12 0.08 -0.04 2.79 2.66 1l5iA24 ASN 34 HD21 -0.06 -0.03 -0.16 -0.04 7.03 6.73 1l5iA24 ASN 34 HD22 -0.04 -0.14 -0.03 -0.04 7.74 7.48 1l5iA24 LEU 35 H -0.11 0.16 -0.73 -0.55 8.37 7.14 1l5iA24 LEU 35 HA 0.05 -0.06 0.57 -0.75 4.35 4.16 1l5iA24 LEU 35 HB2 -0.15 0.03 0.31 -0.04 1.64 1.79 1l5iA24 LEU 35 HB3 -0.08 -0.10 -0.00 -0.04 1.64 1.42 1l5iA24 LEU 35 HG -0.67 -0.00 0.03 -0.04 1.64 0.95 1l5iA24 LEU 35 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.73 1l5iA24 LEU 35 HD23 -0.45 -0.03 -0.15 -0.04 0.89 0.22 1l5iA24 GLN 36 H 0.12 0.07 0.21 -0.55 8.47 8.33 1l5iA24 GLN 36 HA -0.01 0.14 0.54 -0.75 4.36 4.27 1l5iA24 GLN 36 HB2 -0.06 -0.03 0.09 -0.04 2.15 2.11 1l5iA24 GLN 36 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 1l5iA24 GLN 36 HG2 -0.01 -0.02 0.07 -0.04 2.40 2.40 1l5iA24 GLN 36 HG3 -0.14 -0.04 -0.25 -0.04 2.39 1.92 1l5iA24 GLN 36 HE21 -0.08 -0.01 -0.08 -0.04 6.97 6.76 1l5iA24 GLN 36 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.57 1l5iA24 THR 37 H -0.14 0.27 0.15 -0.55 8.28 8.00 1l5iA24 THR 37 HA -0.71 0.19 0.64 -0.75 4.39 3.75 1l5iA24 THR 37 HB -0.65 0.14 -0.14 -0.04 4.32 3.63 1l5iA24 THR 37 HG23 0.09 0.05 -0.24 -0.04 1.22 1.08 1l5iA24 PRO 38 HA -0.12 0.15 0.51 -0.51 4.44 4.47 1l5iA24 PRO 38 HB2 -0.04 0.03 0.09 -0.04 2.28 2.32 1l5iA24 PRO 38 HB3 -0.07 0.04 0.12 -0.04 2.02 2.06 1l5iA24 PRO 38 HG2 0.13 -0.04 0.08 -0.04 2.03 2.15 1l5iA24 PRO 38 HG3 0.04 0.08 0.10 -0.04 2.03 2.20 1l5iA24 PRO 38 HD2 -1.03 0.05 0.16 -0.04 3.68 2.81 1l5iA24 PRO 38 HD3 -0.54 0.19 0.18 -0.04 3.65 3.44 1l5iA24 THR 39 H -0.27 -0.06 -0.62 -0.55 8.28 6.78 1l5iA24 THR 39 HA -0.03 0.24 0.86 -0.75 4.39 4.71 1l5iA24 THR 39 HB -0.03 0.10 -0.17 -0.04 4.32 4.17 1l5iA24 THR 39 HG23 -0.35 0.04 -0.00 -0.04 1.22 0.86 1l5iA24 ASN 40 H 0.16 0.19 0.13 -0.55 8.53 8.47 1l5iA24 ASN 40 HA 0.08 0.16 0.47 -0.75 4.76 4.72 1l5iA24 ASN 40 HB2 0.05 0.23 -0.01 -0.04 2.88 3.11 1l5iA24 ASN 40 HB3 0.08 -0.18 -0.07 -0.04 2.79 2.58 1l5iA24 ASN 40 HD21 0.08 0.06 0.02 -0.04 7.03 7.15 1l5iA24 ASN 40 HD22 0.06 0.03 0.07 -0.04 7.74 7.85 1l5iA24 LYS 41 H 0.11 0.25 0.13 -0.55 8.42 8.35 1l5iA24 LYS 41 HA -0.09 0.06 0.76 -0.75 4.32 4.30 1l5iA24 LYS 41 HB2 0.04 0.05 0.11 -0.04 1.87 2.03 1l5iA24 LYS 41 HB3 -0.01 0.02 -0.13 -0.04 1.79 1.63 1l5iA24 LYS 41 HG2 -0.34 -0.05 -0.10 -0.04 1.46 0.92 1l5iA24 LYS 41 HG3 0.14 -0.12 -0.16 -0.04 1.46 1.28 1l5iA24 LYS 41 HD2 0.01 0.29 -0.03 -0.04 1.69 1.93 1l5iA24 LYS 41 HD3 -0.20 -0.01 -0.05 -0.04 1.68 1.38 1l5iA24 LYS 41 HE2 -0.11 0.37 -0.11 -0.04 2.99 3.11 1l5iA24 LYS 41 HE3 -0.19 -0.14 -0.15 -0.04 2.99 2.48 1l5iA24 LEU 42 H -0.04 0.39 0.34 -0.55 8.37 8.52 1l5iA24 LEU 42 HA 0.10 0.15 0.91 -0.75 4.35 4.76 1l5iA24 LEU 42 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 1l5iA24 LEU 42 HB3 -0.05 -0.03 0.07 -0.04 1.64 1.58 1l5iA24 LEU 42 HG 0.01 0.09 0.07 -0.04 1.64 1.77 1l5iA24 LEU 42 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.81 1l5iA24 LEU 42 HD23 -0.07 -0.03 -0.04 -0.04 0.89 0.71 1l5iA24 PHE 43 H 0.10 0.32 0.30 -0.55 8.34 8.51 1l5iA24 PHE 43 HA 0.22 0.19 0.74 -0.75 4.62 5.01 1l5iA24 PHE 43 HB2 0.09 -0.00 -0.60 -0.04 3.15 2.60 1l5iA24 PHE 43 HB3 0.15 -0.06 -0.04 -0.04 3.06 3.07 1l5iA24 PHE 43 HD2 0.24 -0.06 -0.49 -0.04 7.28 6.93 1l5iA24 PHE 43 HE2 0.09 0.03 -0.06 -0.04 7.38 7.40 1l5iA24 PHE 43 HZ 0.06 -0.01 -0.01 -0.04 7.32 7.32 1l5iA24 ILE 44 H -0.71 0.74 0.16 -0.55 8.25 7.89 1l5iA24 ILE 44 HA -0.08 0.12 0.92 -0.75 4.18 4.38 1l5iA24 ILE 44 HB -0.01 -0.06 -0.03 -0.04 1.89 1.76 1l5iA24 ILE 44 HG12 -0.16 0.03 -0.17 -0.04 1.49 1.16 1l5iA24 ILE 44 HG13 0.04 -0.16 -0.93 -0.04 1.21 0.12 1l5iA24 ILE 44 HG23 -0.12 0.00 -0.20 -0.04 0.93 0.58 1l5iA24 ILE 44 HD13 -0.72 0.02 -0.21 -0.04 0.88 -0.07 1l5iA24 LYS 45 H 0.01 0.65 0.24 -0.55 8.42 8.76 1l5iA24 LYS 45 HA -0.03 0.23 1.10 -0.75 4.32 4.87 1l5iA24 LYS 45 HB2 0.44 -0.03 0.02 -0.04 1.87 2.26 1l5iA24 LYS 45 HB3 0.28 -0.08 0.17 -0.04 1.79 2.12 1l5iA24 LYS 45 HG2 0.23 -0.00 -0.09 -0.04 1.46 1.55 1l5iA24 LYS 45 HG3 0.14 0.01 -0.14 -0.04 1.46 1.44 1l5iA24 LYS 45 HD2 0.24 0.01 0.10 -0.04 1.69 1.99 1l5iA24 LYS 45 HD3 0.34 -0.03 -0.02 -0.04 1.68 1.93 1l5iA24 LYS 45 HE2 0.03 0.02 -0.11 -0.04 2.99 2.89 1l5iA24 LYS 45 HE3 0.07 0.23 -0.03 -0.04 2.99 3.22 1l5iA24 ILE 46 H 0.03 0.59 0.28 -0.55 8.25 8.60 1l5iA24 ILE 46 HA 0.09 0.27 1.14 -0.75 4.18 4.93 1l5iA24 ILE 46 HB -0.00 -0.05 0.13 -0.04 1.89 1.93 1l5iA24 ILE 46 HG12 0.01 0.04 -0.14 -0.04 1.49 1.37 1l5iA24 ILE 46 HG13 -0.01 -0.10 -0.74 -0.04 1.21 0.32 1l5iA24 ILE 46 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1l5iA24 ILE 46 HD13 -0.06 0.01 -0.18 -0.04 0.88 0.61 1l5iA24 CYS 47 H 0.14 0.81 0.34 -0.55 8.50 9.24 1l5iA24 CYS 47 HA 0.02 0.10 1.08 -0.75 4.58 5.03 1l5iA24 CYS 47 HB2 0.13 -0.05 -0.02 -0.04 2.97 3.00 1l5iA24 CYS 47 HB3 0.01 0.14 0.01 -0.04 2.97 3.09 1l5iA24 ARG 48 H 0.00 0.29 0.27 -0.55 8.46 8.48 1l5iA24 ARG 48 HA -0.06 0.07 1.03 -0.75 4.34 4.63 1l5iA24 ARG 48 HB2 -0.03 -0.12 0.14 -0.04 1.90 1.84 1l5iA24 ARG 48 HB3 -0.02 0.05 0.12 -0.04 1.80 1.91 1l5iA24 ARG 48 HG2 -0.07 0.20 0.23 -0.04 1.67 2.00 1l5iA24 ARG 48 HG3 -0.07 -0.03 0.07 -0.04 1.67 1.59 1l5iA24 ARG 48 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1l5iA24 ARG 48 HD3 -0.03 0.03 -0.05 -0.04 3.22 3.12 1l5iA24 GLU 49 H -0.11 0.79 0.48 -0.55 8.60 9.22 1l5iA24 GLU 49 HA 0.04 0.19 0.86 -0.75 4.29 4.62 1l5iA24 GLU 49 HB2 0.08 0.03 -0.27 -0.04 2.09 1.89 1l5iA24 GLU 49 HB3 0.02 -0.07 -0.17 -0.04 1.99 1.73 1l5iA24 GLU 49 HG2 0.24 -0.02 -0.06 -0.04 2.34 2.46 1l5iA24 GLU 49 HG3 0.25 0.01 -0.11 -0.04 2.34 2.45 1l5iA24 LEU 50 H 0.09 0.25 0.18 -0.55 8.37 8.35 1l5iA24 LEU 50 HA 0.03 0.08 1.07 -0.75 4.35 4.78 1l5iA24 LEU 50 HB2 0.04 -0.01 0.06 -0.04 1.64 1.69 1l5iA24 LEU 50 HB3 0.05 0.07 -0.05 -0.04 1.64 1.67 1l5iA24 LEU 50 HG 0.01 0.00 -0.07 -0.04 1.64 1.55 1l5iA24 LEU 50 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1l5iA24 LEU 50 HD23 -0.00 0.03 -0.37 -0.04 0.89 0.51 1l5iA24 HIS 51 H 0.11 0.44 0.20 -0.55 8.41 8.62 1l5iA24 HIS 51 HA 0.03 0.20 0.81 -0.75 4.63 4.92 1l5iA24 HIS 51 HB2 0.02 0.31 0.22 -0.04 3.26 3.77 1l5iA24 HIS 51 HB3 0.00 -0.20 0.13 -0.04 3.20 3.09 1l5iA24 HIS 51 HD2 0.09 0.05 -0.38 -0.04 6.97 6.67 1l5iA24 HIS 51 HE1 -0.23 0.02 -0.05 -0.04 7.75 7.44 1l5iA24 GLU 52 H 0.02 0.20 0.18 -0.55 8.60 8.46 1l5iA24 GLU 52 HA 0.04 0.18 0.50 -0.75 4.29 4.26 1l5iA24 GLU 52 HB2 -0.01 -0.01 0.15 -0.04 2.09 2.19 1l5iA24 GLU 52 HB3 -0.00 0.04 0.03 -0.04 1.99 2.01 1l5iA24 GLU 52 HG2 0.02 0.03 0.03 -0.04 2.34 2.37 1l5iA24 GLU 52 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 1l5iA24 ASN 53 H 0.08 -0.01 -0.37 -0.55 8.53 7.68 1l5iA24 ASN 53 HA 0.02 0.20 0.55 -0.75 4.76 4.78 1l5iA24 ASN 53 HB2 0.08 -0.07 0.06 -0.04 2.88 2.92 1l5iA24 ASN 53 HB3 0.04 0.05 0.05 -0.04 2.79 2.89 1l5iA24 ASN 53 HD21 0.04 -0.01 0.01 -0.04 7.03 7.03 1l5iA24 ASN 53 HD22 0.01 0.03 0.00 -0.04 7.74 7.74 1l5iA24 GLY 54 H 0.06 0.29 -0.56 -0.55 8.43 7.67 1l5iA24 GLY 54 HA2 0.03 0.06 0.22 -0.51 4.01 3.80 1l5iA24 GLY 54 HA3 0.02 0.13 0.49 -0.51 4.01 4.15 1l5iA24 GLU 55 H 0.06 -0.11 -0.39 -0.55 8.60 7.62 1l5iA24 GLU 55 HA -0.00 0.30 0.82 -0.75 4.29 4.66 1l5iA24 GLU 55 HB2 -0.02 0.04 0.04 -0.04 2.09 2.11 1l5iA24 GLU 55 HB3 0.02 0.08 -0.06 -0.04 1.99 1.99 1l5iA24 GLU 55 HG2 0.12 -0.18 0.06 -0.04 2.34 2.29 1l5iA24 GLU 55 HG3 -0.09 -0.03 -0.10 -0.04 2.34 2.07 1l5iA24 PRO 56 HA -0.04 0.02 0.69 -0.51 4.44 4.61 1l5iA24 PRO 56 HB2 -0.07 0.19 -0.07 -0.04 2.28 2.29 1l5iA24 PRO 56 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 1l5iA24 PRO 56 HG2 -0.06 0.02 -0.23 -0.04 2.03 1.71 1l5iA24 PRO 56 HG3 -0.03 0.05 0.01 -0.04 2.03 2.01 1l5iA24 PRO 56 HD2 -0.04 0.02 0.19 -0.04 3.68 3.82 1l5iA24 PRO 56 HD3 -0.02 0.36 0.30 -0.04 3.65 4.25 1l5iA24 HIS 57 H -0.06 0.54 0.44 -0.55 8.41 8.78 1l5iA24 HIS 57 HA -0.16 0.35 1.13 -0.75 4.63 5.19 1l5iA24 HIS 57 HB2 -0.58 -0.10 -0.05 -0.04 3.26 2.49 1l5iA24 HIS 57 HB3 -0.54 -0.06 -0.07 -0.04 3.20 2.49 1l5iA24 HIS 57 HD2 -0.02 -0.05 -0.21 -0.04 6.97 6.66 1l5iA24 HIS 57 HE1 -0.52 -0.02 0.08 -0.04 7.75 7.24 1l5iA24 LEU 58 H -0.14 0.31 0.32 -0.55 8.37 8.32 1l5iA24 LEU 58 HA -0.26 0.08 1.11 -0.75 4.35 4.52 1l5iA24 LEU 58 HB2 -0.14 0.11 -0.13 -0.04 1.64 1.44 1l5iA24 LEU 58 HB3 -0.02 -0.08 0.02 -0.04 1.64 1.53 1l5iA24 LEU 58 HG -0.08 0.00 0.03 -0.04 1.64 1.55 1l5iA24 LEU 58 HD13 -0.18 -0.03 -0.23 -0.04 0.93 0.45 1l5iA24 LEU 58 HD23 -0.00 0.05 -0.19 -0.04 0.89 0.70 1l5iA24 HIS 59 H 0.01 0.88 0.45 -0.55 8.41 9.21 1l5iA24 HIS 59 HA 0.11 0.28 1.15 -0.75 4.63 5.43 1l5iA24 HIS 59 HB2 0.08 0.02 -0.00 -0.04 3.26 3.32 1l5iA24 HIS 59 HB3 0.32 -0.02 -0.06 -0.04 3.20 3.40 1l5iA24 HIS 59 HD2 0.30 0.01 -0.12 -0.04 6.97 7.12 1l5iA24 HIS 59 HE1 0.12 -0.03 -0.09 -0.04 7.75 7.71 1l5iA24 ILE 60 H 0.33 0.38 0.35 -0.55 8.25 8.76 1l5iA24 ILE 60 HA 0.16 0.32 1.04 -0.75 4.18 4.94 1l5iA24 ILE 60 HB 0.25 -0.05 0.08 -0.04 1.89 2.14 1l5iA24 ILE 60 HG12 0.11 0.05 0.15 -0.04 1.49 1.75 1l5iA24 ILE 60 HG13 0.30 -0.04 -0.50 -0.04 1.21 0.92 1l5iA24 ILE 60 HG23 0.06 0.00 -0.15 -0.04 0.93 0.80 1l5iA24 ILE 60 HD13 0.08 -0.02 -0.15 -0.04 0.88 0.75 1l5iA24 LEU 61 H 0.03 0.77 0.34 -0.55 8.37 8.97 1l5iA24 LEU 61 HA -0.57 0.33 1.10 -0.75 4.35 4.46 1l5iA24 LEU 61 HB2 -0.93 0.01 -0.13 -0.04 1.64 0.55 1l5iA24 LEU 61 HB3 0.02 -0.02 0.08 -0.04 1.64 1.67 1l5iA24 LEU 61 HG -0.68 -0.06 -0.08 -0.04 1.64 0.78 1l5iA24 LEU 61 HD13 0.20 -0.02 -0.18 -0.04 0.93 0.90 1l5iA24 LEU 61 HD23 -0.72 0.05 -0.10 -0.04 0.89 0.07 1l5iA24 ILE 62 H -0.09 0.57 0.35 -0.55 8.25 8.53 1l5iA24 ILE 62 HA -0.00 0.25 1.12 -0.75 4.18 4.79 1l5iA24 ILE 62 HB 0.02 -0.03 0.07 -0.04 1.89 1.91 1l5iA24 ILE 62 HG12 -0.06 0.03 -0.05 -0.04 1.49 1.37 1l5iA24 ILE 62 HG13 -0.01 -0.17 -0.42 -0.04 1.21 0.56 1l5iA24 ILE 62 HG23 -0.46 0.08 -0.00 -0.04 0.93 0.50 1l5iA24 ILE 62 HD13 0.16 0.02 -0.11 -0.04 0.88 0.91 1l5iA24 GLN 63 H -0.09 0.49 0.31 -0.55 8.47 8.63 1l5iA24 GLN 63 HA 0.07 0.36 1.17 -0.75 4.36 5.20 1l5iA24 GLN 63 HB2 -0.14 0.09 0.03 -0.04 2.15 2.09 1l5iA24 GLN 63 HB3 0.10 -0.02 -0.12 -0.04 2.02 1.94 1l5iA24 GLN 63 HG2 -0.19 -0.01 -0.02 -0.04 2.40 2.15 1l5iA24 GLN 63 HG3 -0.04 -0.16 0.34 -0.04 2.39 2.48 1l5iA24 GLN 63 HE21 -0.16 0.22 -0.51 -0.04 6.97 6.48 1l5iA24 GLN 63 HE22 -0.27 0.02 -0.16 -0.04 7.69 7.24 1l5iA24 PHE 64 H 0.41 0.45 0.30 -0.55 8.34 8.95 1l5iA24 PHE 64 HA 0.05 0.08 1.02 -0.75 4.62 5.02 1l5iA24 PHE 64 HB2 0.13 0.22 0.20 -0.04 3.15 3.66 1l5iA24 PHE 64 HB3 0.04 -0.15 0.27 -0.04 3.06 3.17 1l5iA24 PHE 64 HD2 0.13 0.06 -0.12 -0.04 7.28 7.32 1l5iA24 PHE 64 HE2 0.23 0.04 -0.16 -0.04 7.38 7.45 1l5iA24 PHE 64 HZ 0.26 0.04 -0.13 -0.04 7.32 7.45 1l5iA24 GLU 65 H 0.15 0.34 0.20 -0.55 8.60 8.74 1l5iA24 GLU 65 HA 0.04 0.06 0.39 -0.75 4.29 4.02 1l5iA24 GLU 65 HB2 0.06 0.02 0.05 -0.04 2.09 2.17 1l5iA24 GLU 65 HB3 0.06 -0.01 -0.01 -0.04 1.99 2.00 1l5iA24 GLU 65 HG2 0.02 0.00 0.11 -0.04 2.34 2.43 1l5iA24 GLU 65 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 1l5iA24 GLY 66 H 0.15 0.04 -0.15 -0.55 8.43 7.92 1l5iA24 GLY 66 HA2 0.07 0.19 0.84 -0.51 4.01 4.60 1l5iA24 GLY 66 HA3 0.06 0.04 0.20 -0.51 4.01 3.80 1l5iA24 LYS 67 H 0.06 0.12 0.06 -0.55 8.42 8.11 1l5iA24 LYS 67 HA 0.13 0.04 0.19 -0.75 4.32 3.92 1l5iA24 LYS 67 HB2 0.04 -0.00 0.07 -0.04 1.87 1.94 1l5iA24 LYS 67 HB3 0.04 0.03 -0.19 -0.04 1.79 1.63 1l5iA24 LYS 67 HG2 0.06 -0.08 -0.16 -0.04 1.46 1.24 1l5iA24 LYS 67 HG3 0.05 0.02 -0.00 -0.04 1.46 1.48 1l5iA24 LYS 67 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 1l5iA24 LYS 67 HD3 0.01 0.03 -0.16 -0.04 1.68 1.52 1l5iA24 LYS 67 HE2 0.00 0.09 -0.00 -0.04 2.99 3.04 1l5iA24 LYS 67 HE3 0.02 -0.20 0.03 -0.04 2.99 2.80 1l5iA24 TYR 68 H 0.24 0.45 0.30 -0.55 8.29 8.73 1l5iA24 TYR 68 HA -0.13 0.12 0.78 -0.75 4.56 4.58 1l5iA24 TYR 68 HB2 -0.72 -0.01 0.05 -0.04 3.06 2.35 1l5iA24 TYR 68 HB3 -0.11 0.07 0.14 -0.04 2.98 3.04 1l5iA24 TYR 68 HD2 -0.49 -0.04 -0.02 -0.04 7.15 6.56 1l5iA24 TYR 68 HE2 -0.28 0.01 -0.03 -0.04 6.85 6.51 1l5iA24 ASN 69 H -0.04 0.17 0.13 -0.55 8.53 8.25 1l5iA24 ASN 69 HA -0.16 0.33 1.04 -0.75 4.76 5.22 1l5iA24 ASN 69 HB2 -0.07 0.02 0.07 -0.04 2.88 2.86 1l5iA24 ASN 69 HB3 -0.13 -0.04 0.19 -0.04 2.79 2.77 1l5iA24 ASN 69 HD21 -0.06 0.00 -0.12 -0.04 7.03 6.81 1l5iA24 ASN 69 HD22 -0.05 0.01 -0.06 -0.04 7.74 7.60 1l5iA24 CYS 70 H -0.13 0.68 0.18 -0.55 8.50 8.67 1l5iA24 CYS 70 HA -0.42 0.19 0.88 -0.75 4.58 4.48 1l5iA24 CYS 70 HB2 -0.90 0.04 -0.06 -0.04 2.97 2.00 1l5iA24 CYS 70 HB3 0.18 -0.04 0.14 -0.04 2.97 3.21 1l5iA24 THR 71 H -0.11 0.34 -0.23 -0.55 8.28 7.73 1l5iA24 THR 71 HA -0.22 0.19 0.86 -0.75 4.39 4.47 1l5iA24 THR 71 HB -0.11 -0.12 0.09 -0.04 4.32 4.13 1l5iA24 THR 71 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.13 1l5iA24 ASN 72 H 0.33 0.14 -0.65 -0.55 8.53 7.80 1l5iA24 ASN 72 HA 0.19 0.16 0.59 -0.75 4.76 4.94 1l5iA24 ASN 72 HB2 0.08 0.13 -0.24 -0.04 2.88 2.80 1l5iA24 ASN 72 HB3 0.10 -0.08 0.08 -0.04 2.79 2.85 1l5iA24 ASN 72 HD21 0.04 0.01 -0.03 -0.04 7.03 7.01 1l5iA24 ASN 72 HD22 0.03 0.05 -0.03 -0.04 7.74 7.74 1l5iA24 GLN 73 H -0.07 0.25 0.04 -0.55 8.47 8.15 1l5iA24 GLN 73 HA 0.15 0.11 0.64 -0.75 4.36 4.50 1l5iA24 GLN 73 HB2 -0.42 0.03 0.17 -0.04 2.15 1.89 1l5iA24 GLN 73 HB3 -0.10 0.14 0.17 -0.04 2.02 2.18 1l5iA24 GLN 73 HG2 -0.42 0.02 0.05 -0.04 2.40 2.01 1l5iA24 GLN 73 HG3 -0.66 -0.11 -0.07 -0.04 2.39 1.50 1l5iA24 GLN 73 HE21 -0.81 -0.03 -0.01 -0.04 6.97 6.08 1l5iA24 GLN 73 HE22 -0.44 0.02 0.02 -0.04 7.69 7.25 1l5iA24 ARG 74 H 0.09 0.18 -0.68 -0.55 8.46 7.49 1l5iA24 ARG 74 HA -0.02 0.29 0.95 -0.75 4.34 4.80 1l5iA24 ARG 74 HB2 0.04 -0.01 -0.05 -0.04 1.90 1.84 1l5iA24 ARG 74 HB3 0.02 0.06 0.01 -0.04 1.80 1.85 1l5iA24 ARG 74 HG2 -0.05 0.10 -0.23 -0.04 1.67 1.45 1l5iA24 ARG 74 HG3 -0.01 -0.07 -0.15 -0.04 1.67 1.40 1l5iA24 ARG 74 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.13 1l5iA24 ARG 74 HD3 0.00 0.02 -0.03 -0.04 3.22 3.18 1l5iA24 PHE 75 H 0.19 0.11 0.10 -0.55 8.34 8.19 1l5iA24 PHE 75 HA -0.08 0.18 0.56 -0.75 4.62 4.53 1l5iA24 PHE 75 HB2 -0.08 0.00 0.11 -0.04 3.15 3.14 1l5iA24 PHE 75 HB3 -0.14 -0.01 0.18 -0.04 3.06 3.05 1l5iA24 PHE 75 HD2 -0.46 -0.06 0.01 -0.04 7.28 6.72 1l5iA24 PHE 75 HE2 -0.41 -0.12 -0.09 -0.04 7.38 6.72 1l5iA24 PHE 75 HZ -0.23 0.04 -0.29 -0.04 7.32 6.80 1l5iA24 PHE 76 H 0.11 0.02 -0.13 -0.55 8.34 7.79 1l5iA24 PHE 76 HA -0.40 0.21 0.47 -0.75 4.62 4.15 1l5iA24 PHE 76 HB2 0.03 -0.04 -0.05 -0.04 3.15 3.05 1l5iA24 PHE 76 HB3 0.01 0.00 0.01 -0.04 3.06 3.04 1l5iA24 PHE 76 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.19 1l5iA24 PHE 76 HE2 -0.04 -0.01 -0.11 -0.04 7.38 7.19 1l5iA24 PHE 76 HZ 0.31 -0.01 -0.13 -0.04 7.32 7.45 1l5iA24 ASP 77 H 0.00 0.10 -1.09 -0.55 8.40 6.86 1l5iA24 ASP 77 HA 0.10 0.10 0.43 -0.75 4.63 4.50 1l5iA24 ASP 77 HB2 -0.02 0.22 0.07 -0.04 2.71 2.93 1l5iA24 ASP 77 HB3 -0.05 -0.05 -0.07 -0.04 2.70 2.49 1l5iA24 LEU 78 H 0.16 0.37 0.35 -0.55 8.37 8.71 1l5iA24 LEU 78 HA -0.01 0.16 0.90 -0.75 4.35 4.66 1l5iA24 LEU 78 HB2 0.22 0.00 0.09 -0.04 1.64 1.91 1l5iA24 LEU 78 HB3 0.10 -0.06 -0.06 -0.04 1.64 1.58 1l5iA24 LEU 78 HG 0.04 0.11 -0.36 -0.04 1.64 1.39 1l5iA24 LEU 78 HD13 0.18 0.03 -0.08 -0.04 0.93 1.03 1l5iA24 LEU 78 HD23 -0.05 -0.03 -0.06 -0.04 0.89 0.70 1l5iA24 VAL 79 H -0.06 0.22 0.17 -0.55 8.24 8.02 1l5iA24 VAL 79 HA -0.41 0.13 1.07 -0.75 4.13 4.16 1l5iA24 VAL 79 HB -0.33 0.11 0.05 -0.04 2.12 1.91 1l5iA24 VAL 79 HG13 -1.06 0.00 -0.24 -0.04 0.97 -0.37 1l5iA24 VAL 79 HG23 -0.18 0.00 -0.16 -0.04 0.95 0.57 1l5iA24 SER 80 H -0.25 0.73 0.35 -0.55 8.46 8.75 1l5iA24 SER 80 HA 0.18 0.11 0.75 -0.75 4.49 4.78 1l5iA24 SER 80 HB2 0.46 0.03 0.11 -0.04 3.95 4.51 1l5iA24 SER 80 HB3 0.06 0.21 0.36 -0.04 3.93 4.52 1l5iA24 PRO 81 HA 0.00 0.16 0.44 -0.51 4.44 4.54 1l5iA24 PRO 81 HB2 0.00 0.02 0.06 -0.04 2.28 2.32 1l5iA24 PRO 81 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1l5iA24 PRO 81 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 1l5iA24 PRO 81 HG3 -0.00 0.05 0.10 -0.04 2.03 2.13 1l5iA24 PRO 81 HD2 0.05 -0.01 0.25 -0.04 3.68 3.93 1l5iA24 PRO 81 HD3 0.05 0.42 0.41 -0.04 3.65 4.49 1l5iA24 THR 82 H 0.04 -0.08 -0.41 -0.55 8.28 7.28 1l5iA24 THR 82 HA 0.01 0.23 0.86 -0.75 4.39 4.75 1l5iA24 THR 82 HB 0.02 0.02 0.04 -0.04 4.32 4.36 1l5iA24 THR 82 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 1l5iA24 ARG 83 H 0.04 0.04 -0.12 -0.55 8.46 7.87 1l5iA24 ARG 83 HA 0.02 0.23 0.91 -0.75 4.34 4.75 1l5iA24 ARG 83 HB2 0.06 0.00 -0.14 -0.04 1.90 1.78 1l5iA24 ARG 83 HB3 0.08 -0.04 0.01 -0.04 1.80 1.81 1l5iA24 ARG 83 HG2 0.02 0.01 -0.17 -0.04 1.67 1.49 1l5iA24 ARG 83 HG3 0.02 0.04 0.06 -0.04 1.67 1.75 1l5iA24 ARG 83 HD2 0.07 -0.02 -0.05 -0.04 3.22 3.18 1l5iA24 ARG 83 HD3 0.06 0.02 -0.07 -0.04 3.22 3.19 1l5iA24 SER 84 H 0.00 0.16 0.06 -0.55 8.46 8.13 1l5iA24 SER 84 HA 0.00 0.18 0.48 -0.75 4.49 4.40 1l5iA24 SER 84 HB2 -0.02 -0.02 0.17 -0.04 3.95 4.04 1l5iA24 SER 84 HB3 -0.05 0.01 0.24 -0.04 3.93 4.09 1l5iA24 ALA 85 H -0.05 0.74 -0.09 -0.55 8.40 8.45 1l5iA24 ALA 85 HA -0.12 0.17 0.92 -0.75 4.34 4.55 1l5iA24 ALA 85 HB3 -0.05 0.03 -0.02 -0.04 1.41 1.33 1l5iA24 HIS 86 H -0.14 0.18 0.16 -0.55 8.41 8.07 1l5iA24 HIS 86 HA -0.52 0.12 1.01 -0.75 4.63 4.49 1l5iA24 HIS 86 HB2 -0.12 -0.02 0.05 -0.04 3.26 3.13 1l5iA24 HIS 86 HB3 -0.11 0.08 -0.06 -0.04 3.20 3.07 1l5iA24 HIS 86 HD2 -0.06 0.01 -0.08 -0.04 6.97 6.81 1l5iA24 HIS 86 HE1 -0.07 0.01 -0.13 -0.04 7.75 7.52 1l5iA24 PHE 87 H -0.12 0.72 0.37 -0.55 8.34 8.76 1l5iA24 PHE 87 HA 0.10 0.13 0.98 -0.75 4.62 5.08 1l5iA24 PHE 87 HB2 0.10 0.08 0.10 -0.04 3.15 3.38 1l5iA24 PHE 87 HB3 0.12 -0.02 -0.02 -0.04 3.06 3.09 1l5iA24 PHE 87 HD2 0.03 0.07 -0.26 -0.04 7.28 7.08 1l5iA24 PHE 87 HE2 0.01 -0.02 -0.20 -0.04 7.38 7.13 1l5iA24 PHE 87 HZ 0.01 -0.05 -0.08 -0.04 7.32 7.17 1l5iA24 HIS 88 H 0.27 0.18 0.10 -0.55 8.41 8.41 1l5iA24 HIS 88 HA 0.10 0.22 0.99 -0.75 4.63 5.19 1l5iA24 HIS 88 HB2 0.05 -0.00 0.01 -0.04 3.26 3.28 1l5iA24 HIS 88 HB3 0.05 -0.05 0.17 -0.04 3.20 3.33 1l5iA24 HIS 88 HD2 -0.02 -0.04 0.01 -0.04 6.97 6.88 1l5iA24 HIS 88 HE1 -0.10 -0.10 0.07 -0.04 7.75 7.58 1l5iA24 PRO 89 HA -0.12 0.22 0.57 -0.51 4.44 4.60 1l5iA24 PRO 89 HB2 -0.31 -0.06 -0.12 -0.04 2.28 1.75 1l5iA24 PRO 89 HB3 -0.52 -0.02 -0.10 -0.04 2.02 1.35 1l5iA24 PRO 89 HG2 0.20 -0.06 -0.06 -0.04 2.03 2.07 1l5iA24 PRO 89 HG3 0.39 0.08 0.07 -0.04 2.03 2.53 1l5iA24 PRO 89 HD2 0.30 0.02 0.08 -0.04 3.68 4.04 1l5iA24 PRO 89 HD3 0.28 0.32 0.18 -0.04 3.65 4.38 1l5iA24 ASN 90 H -0.22 0.34 0.32 -0.55 8.53 8.43 1l5iA24 ASN 90 HA -0.07 0.16 0.87 -0.75 4.76 4.97 1l5iA24 ASN 90 HB2 -0.11 0.00 0.26 -0.04 2.88 3.00 1l5iA24 ASN 90 HB3 -0.03 0.02 -0.03 -0.04 2.79 2.71 1l5iA24 ASN 90 HD21 -0.05 -0.03 0.00 -0.04 7.03 6.91 1l5iA24 ASN 90 HD22 -0.08 -0.01 0.01 -0.04 7.74 7.62 1l5iA24 ILE 91 H 0.12 0.16 0.17 -0.55 8.25 8.14 1l5iA24 ILE 91 HA 0.02 0.20 0.71 -0.75 4.18 4.36 1l5iA24 ILE 91 HB 0.50 -0.01 0.09 -0.04 1.89 2.43 1l5iA24 ILE 91 HG12 -0.02 0.00 -0.11 -0.04 1.49 1.32 1l5iA24 ILE 91 HG13 0.11 0.03 -0.15 -0.04 1.21 1.17 1l5iA24 ILE 91 HG23 0.37 -0.01 -0.12 -0.04 0.93 1.14 1l5iA24 ILE 91 HD13 0.45 -0.00 -0.04 -0.04 0.88 1.24 1l5iA24 GLN 92 H 0.19 0.34 0.33 -0.55 8.47 8.79 1l5iA24 GLN 92 HA 0.11 0.16 0.93 -0.75 4.36 4.81 1l5iA24 GLN 92 HB2 0.05 0.05 -0.07 -0.04 2.15 2.14 1l5iA24 GLN 92 HB3 0.11 0.12 0.07 -0.04 2.02 2.28 1l5iA24 GLN 92 HG2 -0.03 -0.09 -0.30 -0.04 2.40 1.94 1l5iA24 GLN 92 HG3 -0.00 0.06 -0.26 -0.04 2.39 2.15 1l5iA24 GLN 92 HE21 -0.04 0.04 -0.01 -0.04 6.97 6.92 1l5iA24 GLN 92 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.56 1l5iA24 GLY 93 H -0.00 0.19 0.12 -0.55 8.43 8.19 1l5iA24 GLY 93 HA2 -0.21 0.32 0.85 -0.51 4.01 4.46 1l5iA24 GLY 93 HA3 -0.16 0.01 0.28 -0.51 4.01 3.63 1l5iA24 ALA 94 H 0.08 0.45 0.14 -0.55 8.40 8.52 1l5iA24 ALA 94 HA -0.03 0.04 0.55 -0.75 4.34 4.15 1l5iA24 ALA 94 HB3 0.29 0.00 0.05 -0.04 1.41 1.71 1l5iA24 LYS 95 H -0.03 0.19 0.24 -0.55 8.42 8.26 1l5iA24 LYS 95 HA -0.01 0.14 0.54 -0.75 4.32 4.25 1l5iA24 LYS 95 HB2 -0.03 0.01 0.17 -0.04 1.87 1.98 1l5iA24 LYS 95 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.79 1l5iA24 LYS 95 HG2 -0.02 0.03 0.10 -0.04 1.46 1.52 1l5iA24 LYS 95 HG3 -0.03 0.04 0.04 -0.04 1.46 1.48 1l5iA24 LYS 95 HD2 -0.02 0.02 0.05 -0.04 1.69 1.70 1l5iA24 LYS 95 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.65 1l5iA24 LYS 95 HE2 -0.01 -0.03 0.05 -0.04 2.99 2.97 1l5iA24 LYS 95 HE3 -0.01 0.01 0.10 -0.04 2.99 3.05 1l5iA24 SER 96 H 0.02 -0.08 -0.43 -0.55 8.46 7.42 1l5iA24 SER 96 HA 0.02 0.21 0.69 -0.75 4.49 4.66 1l5iA24 SER 96 HB2 0.03 -0.32 0.06 -0.04 3.95 3.69 1l5iA24 SER 96 HB3 0.00 0.09 0.03 -0.04 3.93 4.02 1l5iA24 SER 97 H 0.05 -0.08 0.15 -0.55 8.46 8.03 1l5iA24 SER 97 HA 0.10 0.34 0.98 -0.75 4.49 5.16 1l5iA24 SER 97 HB2 0.05 -0.12 0.18 -0.04 3.95 4.02 1l5iA24 SER 97 HB3 0.07 0.07 0.03 -0.04 3.93 4.06 1l5iA24 SER 98 H 0.05 0.15 0.22 -0.55 8.46 8.33 1l5iA24 SER 98 HA 0.04 0.22 0.64 -0.75 4.49 4.64 1l5iA24 SER 98 HB2 0.03 0.01 0.17 -0.04 3.95 4.11 1l5iA24 SER 98 HB3 0.01 0.05 -0.01 -0.04 3.93 3.94 1l5iA24 ASP 99 H 0.04 -0.02 -0.03 -0.55 8.40 7.85 1l5iA24 ASP 99 HA 0.03 0.11 0.28 -0.75 4.63 4.29 1l5iA24 ASP 99 HB2 0.02 -0.03 0.10 -0.04 2.71 2.75 1l5iA24 ASP 99 HB3 0.04 0.01 -0.13 -0.04 2.70 2.57 1l5iA24 VAL 100 H 0.08 0.12 -1.07 -0.55 8.24 6.83 1l5iA24 VAL 100 HA 0.21 0.08 0.34 -0.75 4.13 4.00 1l5iA24 VAL 100 HB 0.15 0.02 -0.08 -0.04 2.12 2.17 1l5iA24 VAL 100 HG13 0.25 -0.03 -0.17 -0.04 0.97 0.98 1l5iA24 VAL 100 HG23 0.02 -0.04 0.00 -0.04 0.95 0.89 1l5iA24 LYS 101 H -0.06 0.42 0.00 -0.55 8.42 8.23 1l5iA24 LYS 101 HA -0.23 0.05 0.37 -0.75 4.32 3.76 1l5iA24 LYS 101 HB2 -0.17 -0.04 0.16 -0.04 1.87 1.78 1l5iA24 LYS 101 HB3 -0.07 0.04 0.08 -0.04 1.79 1.80 1l5iA24 LYS 101 HG2 -0.17 -0.01 0.04 -0.04 1.46 1.28 1l5iA24 LYS 101 HG3 -0.16 -0.01 0.01 -0.04 1.46 1.26 1l5iA24 LYS 101 HD2 -0.06 0.03 -0.04 -0.04 1.69 1.57 1l5iA24 LYS 101 HD3 -0.05 -0.01 -0.10 -0.04 1.68 1.47 1l5iA24 LYS 101 HE2 -0.07 -0.05 -0.16 -0.04 2.99 2.67 1l5iA24 LYS 101 HE3 -0.06 0.02 -0.06 -0.04 2.99 2.85 1l5iA24 SER 102 H 0.01 0.24 -0.36 -0.55 8.46 7.81 1l5iA24 SER 102 HA -0.00 0.05 0.32 -0.75 4.49 4.10 1l5iA24 SER 102 HB2 0.05 0.20 0.12 -0.04 3.95 4.27 1l5iA24 SER 102 HB3 0.03 0.02 -0.05 -0.04 3.93 3.90 1l5iA24 TYR 103 H 0.19 0.35 -0.23 -0.55 8.29 8.04 1l5iA24 TYR 103 HA 0.02 0.07 0.44 -0.75 4.56 4.33 1l5iA24 TYR 103 HB2 0.05 -0.05 0.05 -0.04 3.06 3.07 1l5iA24 TYR 103 HB3 0.10 0.10 0.14 -0.04 2.98 3.27 1l5iA24 TYR 103 HD2 0.06 0.02 -0.13 -0.04 7.15 7.05 1l5iA24 TYR 103 HE2 0.02 -0.02 -0.14 -0.04 6.85 6.66 1l5iA24 ILE 104 H 0.08 0.46 -0.23 -0.55 8.25 8.01 1l5iA24 ILE 104 HA -0.11 0.04 0.31 -0.75 4.18 3.66 1l5iA24 ILE 104 HB -0.13 0.01 0.14 -0.04 1.89 1.87 1l5iA24 ILE 104 HG12 0.18 -0.02 -0.06 -0.04 1.49 1.55 1l5iA24 ILE 104 HG13 0.15 0.13 -0.06 -0.04 1.21 1.39 1l5iA24 ILE 104 HG23 -0.11 -0.02 -0.17 -0.04 0.93 0.59 1l5iA24 ILE 104 HD13 -0.52 -0.04 -0.17 -0.04 0.88 0.10 1l5iA24 ASP 105 H -0.06 0.44 -0.38 -0.55 8.40 7.86 1l5iA24 ASP 105 HA -0.06 -0.00 0.37 -0.75 4.63 4.18 1l5iA24 ASP 105 HB2 -0.04 0.09 0.11 -0.04 2.71 2.83 1l5iA24 ASP 105 HB3 -0.04 0.08 -0.03 -0.04 2.70 2.68 1l5iA24 LYS 106 H -0.13 0.23 -0.67 -0.55 8.42 7.29 1l5iA24 LYS 106 HA -0.06 0.01 0.49 -0.75 4.32 4.01 1l5iA24 LYS 106 HB2 -0.18 0.17 0.24 -0.04 1.87 2.06 1l5iA24 LYS 106 HB3 -0.10 -0.04 0.17 -0.04 1.79 1.77 1l5iA24 LYS 106 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.41 1l5iA24 LYS 106 HG3 -0.02 0.03 -0.00 -0.04 1.46 1.42 1l5iA24 LYS 106 HD2 0.05 -0.02 0.02 -0.04 1.69 1.69 1l5iA24 LYS 106 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 1l5iA24 LYS 106 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 1l5iA24 LYS 106 HE3 0.02 0.03 -0.06 -0.04 2.99 2.94 1l5iA24 ASP 107 H -0.06 0.54 0.07 -0.55 8.40 8.41 1l5iA24 ASP 107 HA -0.07 0.13 0.43 -0.75 4.63 4.36 1l5iA24 ASP 107 HB2 -0.03 0.11 0.10 -0.04 2.71 2.85 1l5iA24 ASP 107 HB3 -0.02 -0.16 0.08 -0.04 2.70 2.56 1l5iA24 GLY 108 H -0.02 -0.04 0.06 -0.55 8.43 7.88 1l5iA24 GLY 108 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.78 1l5iA24 GLY 108 HA3 -0.01 0.24 0.82 -0.51 4.01 4.56 1l5iA24 ASP 109 H -0.01 0.05 0.19 -0.55 8.40 8.09 1l5iA24 ASP 109 HA -0.00 0.00 0.43 -0.75 4.63 4.31 1l5iA24 ASP 109 HB2 -0.00 0.18 0.55 -0.04 2.71 3.39 1l5iA24 ASP 109 HB3 -0.00 -0.05 0.18 -0.04 2.70 2.78 1l5iA24 VAL 110 H 0.00 0.14 0.23 -0.55 8.24 8.06 1l5iA24 VAL 110 HA 0.00 0.13 0.90 -0.75 4.13 4.41 1l5iA24 VAL 110 HB 0.01 0.22 0.30 -0.04 2.12 2.61 1l5iA24 VAL 110 HG13 -0.02 0.01 -0.42 -0.04 0.97 0.50 1l5iA24 VAL 110 HG23 0.00 0.02 -0.17 -0.04 0.95 0.76 1l5iA24 LEU 111 H 0.01 0.68 0.40 -0.55 8.37 8.92 1l5iA24 LEU 111 HA 0.02 0.15 0.98 -0.75 4.35 4.74 1l5iA24 LEU 111 HB2 0.01 -0.08 0.00 -0.04 1.64 1.52 1l5iA24 LEU 111 HB3 0.01 0.00 0.07 -0.04 1.64 1.68 1l5iA24 LEU 111 HG 0.03 0.01 0.06 -0.04 1.64 1.71 1l5iA24 LEU 111 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.79 1l5iA24 LEU 111 HD23 0.09 0.01 -0.21 -0.04 0.89 0.74 1l5iA24 GLU 112 H 0.04 0.20 0.22 -0.55 8.60 8.51 1l5iA24 GLU 112 HA -0.03 0.25 1.16 -0.75 4.29 4.91 1l5iA24 GLU 112 HB2 0.07 -0.05 -0.02 -0.04 2.09 2.05 1l5iA24 GLU 112 HB3 0.07 -0.01 0.08 -0.04 1.99 2.09 1l5iA24 GLU 112 HG2 0.28 0.10 0.03 -0.04 2.34 2.71 1l5iA24 GLU 112 HG3 0.26 0.02 0.08 -0.04 2.34 2.66 1l5iA24 TRP 113 H -0.23 0.59 0.37 -0.55 7.97 8.16 1l5iA24 TRP 113 HA -0.09 0.15 0.93 -0.75 4.62 4.85 1l5iA24 TRP 113 HB2 -0.11 -0.03 -0.15 -0.04 3.23 2.90 1l5iA24 TRP 113 HB3 -0.19 -0.00 0.03 -0.04 3.23 3.02 1l5iA24 TRP 113 HD1 -0.04 -0.01 0.01 -0.04 7.22 7.14 1l5iA24 TRP 113 HE1 -0.02 0.00 0.00 -0.04 10.20 10.14 1l5iA24 TRP 113 HE3 -0.15 -0.10 -0.62 -0.04 7.59 6.68 1l5iA24 TRP 113 HZ2 -0.01 0.01 0.00 -0.04 7.44 7.40 1l5iA24 TRP 113 HZ3 -0.04 0.03 -0.29 -0.04 7.13 6.78 1l5iA24 TRP 113 HH2 -0.01 0.04 -0.01 -0.04 7.19 7.16 1l5iA24 GLY 114 H -1.46 0.08 0.15 -0.55 8.43 6.65 1l5iA24 GLY 114 HA2 -0.77 0.03 0.40 -0.51 4.01 3.15 1l5iA24 GLY 114 HA3 0.02 0.14 0.43 -0.51 4.01 4.09 1l5iA24 THR 115 H 0.08 0.46 0.27 -0.55 8.28 8.54 1l5iA24 THR 115 HA 0.30 0.12 0.95 -0.75 4.39 5.01 1l5iA24 THR 115 HB 0.01 -0.01 0.12 -0.04 4.32 4.40 1l5iA24 THR 115 HG23 0.02 0.00 -0.12 -0.04 1.22 1.08 1l5iA24 PHE 116 H -0.17 0.14 0.08 -0.55 8.34 7.84 1l5iA24 PHE 116 HA -0.02 0.10 0.46 -0.75 4.62 4.40 1l5iA24 PHE 116 HB2 -1.72 0.04 0.01 -0.04 3.15 1.43 1l5iA24 PHE 116 HB3 -0.59 -0.01 -0.03 -0.04 3.06 2.39 1l5iA24 PHE 116 HD2 -0.08 -0.03 -0.44 -0.04 7.28 6.70 1l5iA24 PHE 116 HE2 0.02 0.05 -0.16 -0.04 7.38 7.25 1l5iA24 PHE 116 HZ 0.03 0.03 -0.06 -0.04 7.32 7.28 1l5iA24 GLN 117 H -0.50 0.15 0.03 -0.55 8.47 7.61 1l5iA24 GLN 117 HA 0.04 0.20 0.67 -0.75 4.36 4.52 1l5iA24 GLN 117 HB2 -0.07 -0.03 0.18 -0.04 2.15 2.19 1l5iA24 GLN 117 HB3 -0.00 0.02 0.03 -0.04 2.02 2.03 1l5iA24 GLN 117 HG2 -0.18 -0.04 0.04 -0.04 2.40 2.17 1l5iA24 GLN 117 HG3 -0.07 0.02 0.01 -0.04 2.39 2.31 1l5iA24 GLN 117 HE21 -0.03 0.12 -0.13 -0.04 6.97 6.88 1l5iA24 GLN 117 HE22 0.00 -0.01 -0.16 -0.04 7.69 7.48 1l5iA24 ILE 118 H 0.13 0.36 -0.10 -0.55 8.25 8.09 1l5iA24 ILE 118 HA 0.14 0.02 0.55 -0.75 4.18 4.14 1l5iA24 ILE 118 HB -0.01 0.03 0.06 -0.04 1.89 1.93 1l5iA24 ILE 118 HG12 -0.02 -0.05 -0.23 -0.04 1.49 1.16 1l5iA24 ILE 118 HG13 -0.20 0.04 -0.06 -0.04 1.21 0.95 1l5iA24 ILE 118 HG23 -0.05 0.04 -0.11 -0.04 0.93 0.77 1l5iA24 ILE 118 HD13 -0.53 -0.01 -0.07 -0.04 0.88 0.22 1l5iA24 ASP 119 H 0.07 0.08 0.18 -0.55 8.40 8.17 1l5iA24 ASP 119 HA 0.03 0.09 0.41 -0.75 4.63 4.41 1l5iA24 ASP 119 HB2 0.04 -0.07 0.15 -0.04 2.71 2.78 1l5iA24 ASP 119 HB3 0.02 0.04 -0.02 -0.04 2.70 2.70 1l5iA24 GLY 120 H 0.01 0.20 0.11 -0.55 8.43 8.21 1l5iA24 GLY 120 HA2 0.00 0.09 0.38 -0.51 4.01 3.97 1l5iA24 GLY 120 HA3 0.00 0.04 0.34 -0.51 4.01 3.89 1l5iA24 ARG 121 H 0.00 0.18 0.03 -0.55 8.46 8.12 1l5iA24 ARG 121 HA 0.00 0.06 0.20 -0.75 4.34 3.85 1l5iA24 ARG 121 HB2 0.00 -0.03 -0.21 -0.04 1.90 1.63 1l5iA24 ARG 121 HB3 0.00 0.10 0.06 -0.04 1.80 1.92 1l5iA24 ARG 121 HG2 0.00 0.00 0.05 -0.04 1.67 1.69 1l5iA24 ARG 121 HG3 0.00 0.00 0.02 -0.04 1.67 1.65 1l5iA24 ARG 121 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 1l5iA24 ARG 121 HD3 0.00 0.02 0.00 -0.04 3.22 3.20