============================================================================= 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 12.297 -6.645 0.659 -99.200 -91.000 TYR 11 0.840 6.163 -3.093 -4.934 -99.200 -91.000 PHE 12 1.000 -2.447 -5.894 -2.883 -99.200 -91.000 TYR 15 0.840 0.634 0.043 6.604 -99.200 -91.000 PHE 40 1.000 -7.373 3.402 -7.494 -99.200 -91.000 HIS 48 0.900 -5.658 -8.721 10.983 -99.200 -91.000 HIS 54 0.900 -4.017 -5.621 7.827 -99.200 -91.000 HIS 56 0.900 -5.053 -6.020 3.505 -99.200 -91.000 PHE 61 1.000 4.411 2.278 -7.140 -99.200 -91.000 TYR 65 0.840 8.602 0.960 -5.661 -99.200 -91.000 PHE 72 1.000 8.460 4.394 -1.344 -99.200 -91.000 PHE 73 1.000 5.711 0.637 -0.053 -99.200 -91.000 HIS 83 0.900 9.707 6.308 13.388 -99.200 -91.000 PHE 84 1.000 2.948 3.007 13.757 -99.200 -91.000 HIS 85 0.900 9.191 -3.442 7.883 -99.200 -91.000 TYR 100 0.840 -8.213 -3.822 -1.422 -99.200 -91.000 TRP 110 1.040 -4.452 11.099 -4.491 -99.200 -91.000 TRP6 110 1.020 -3.208 10.996 -6.480 -99.200 -91.000 PHE 113 1.000 -5.723 -0.908 -10.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l5iA13 SER 4 HA 0.01 -0.01 0.19 -0.75 4.49 3.92 1l5iA13 SER 4 HB2 0.01 -0.03 0.05 -0.04 3.95 3.93 1l5iA13 SER 4 HB3 0.01 -0.02 -0.15 -0.04 3.93 3.73 1l5iA13 GLY 5 H 0.02 0.07 0.08 -0.55 8.43 8.05 1l5iA13 GLY 5 HA2 0.03 -0.02 0.32 -0.51 4.01 3.83 1l5iA13 GLY 5 HA3 0.03 0.17 0.77 -0.51 4.01 4.47 1l5iA13 ARG 6 H 0.03 0.16 0.15 -0.55 8.46 8.25 1l5iA13 ARG 6 HA 0.08 0.23 0.96 -0.75 4.34 4.85 1l5iA13 ARG 6 HB2 0.03 -0.04 -0.10 -0.04 1.90 1.74 1l5iA13 ARG 6 HB3 0.03 -0.00 -0.11 -0.04 1.80 1.67 1l5iA13 ARG 6 HG2 0.06 0.03 -0.00 -0.04 1.67 1.72 1l5iA13 ARG 6 HG3 0.04 0.10 -0.00 -0.04 1.67 1.77 1l5iA13 ARG 6 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.10 1l5iA13 ARG 6 HD3 0.02 0.01 -0.04 -0.04 3.22 3.18 1l5iA13 PHE 7 H 0.22 0.19 0.09 -0.55 8.34 8.28 1l5iA13 PHE 7 HA 0.03 0.07 0.55 -0.75 4.62 4.52 1l5iA13 PHE 7 HB2 0.04 0.02 0.07 -0.04 3.15 3.24 1l5iA13 PHE 7 HB3 0.03 0.01 0.18 -0.04 3.06 3.25 1l5iA13 PHE 7 HD2 0.05 0.03 -0.13 -0.04 7.28 7.19 1l5iA13 PHE 7 HE2 0.09 -0.03 -0.15 -0.04 7.38 7.25 1l5iA13 PHE 7 HZ 0.16 -0.01 -0.05 -0.04 7.32 7.37 1l5iA13 SER 8 H -0.21 0.30 0.21 -0.55 8.46 8.22 1l5iA13 SER 8 HA -0.27 0.09 0.93 -0.75 4.49 4.49 1l5iA13 SER 8 HB2 -0.09 -0.01 -0.03 -0.04 3.95 3.79 1l5iA13 SER 8 HB3 -0.06 0.02 -0.21 -0.04 3.93 3.64 1l5iA13 ILE 9 H -0.31 0.25 -0.27 -0.55 8.25 7.36 1l5iA13 ILE 9 HA -0.15 0.19 0.93 -0.75 4.18 4.39 1l5iA13 ILE 9 HB 0.08 0.08 0.05 -0.04 1.89 2.06 1l5iA13 ILE 9 HG12 -0.26 0.03 -0.15 -0.04 1.49 1.07 1l5iA13 ILE 9 HG13 -0.97 -0.05 -0.26 -0.04 1.21 -0.11 1l5iA13 ILE 9 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.69 1l5iA13 ILE 9 HD13 0.19 -0.01 -0.13 -0.04 0.88 0.88 1l5iA13 LYS 10 H -0.08 0.24 0.09 -0.55 8.42 8.11 1l5iA13 LYS 10 HA -0.01 0.35 0.92 -0.75 4.32 4.82 1l5iA13 LYS 10 HB2 -0.05 -0.01 0.02 -0.04 1.87 1.79 1l5iA13 LYS 10 HB3 -0.03 0.01 -0.09 -0.04 1.79 1.64 1l5iA13 LYS 10 HG2 -0.05 0.02 -0.14 -0.04 1.46 1.25 1l5iA13 LYS 10 HG3 -0.09 0.12 -0.32 -0.04 1.46 1.13 1l5iA13 LYS 10 HD2 -0.07 -0.03 -0.25 -0.04 1.69 1.30 1l5iA13 LYS 10 HD3 -0.06 0.01 -0.19 -0.04 1.68 1.41 1l5iA13 LYS 10 HE2 -0.03 0.00 -0.08 -0.04 2.99 2.84 1l5iA13 LYS 10 HE3 -0.04 0.00 -0.08 -0.04 2.99 2.83 1l5iA13 ALA 11 H 0.07 0.71 0.21 -0.55 8.40 8.85 1l5iA13 ALA 11 HA -0.01 0.08 0.52 -0.75 4.34 4.17 1l5iA13 ALA 11 HB3 -0.34 0.02 -0.14 -0.04 1.41 0.91 1l5iA13 LYS 12 H 0.07 0.21 0.21 -0.55 8.42 8.35 1l5iA13 LYS 12 HA 0.28 0.11 0.65 -0.75 4.32 4.61 1l5iA13 LYS 12 HB2 0.13 0.20 -0.04 -0.04 1.87 2.12 1l5iA13 LYS 12 HB3 0.10 -0.08 0.01 -0.04 1.79 1.78 1l5iA13 LYS 12 HG2 0.08 -0.03 0.06 -0.04 1.46 1.52 1l5iA13 LYS 12 HG3 0.11 0.08 -0.03 -0.04 1.46 1.58 1l5iA13 LYS 12 HD2 0.03 -0.04 -0.11 -0.04 1.69 1.53 1l5iA13 LYS 12 HD3 0.05 0.11 -0.04 -0.04 1.68 1.76 1l5iA13 LYS 12 HE2 0.06 -0.01 0.01 -0.04 2.99 3.00 1l5iA13 LYS 12 HE3 0.09 0.00 0.01 -0.04 2.99 3.05 1l5iA13 ASN 13 H 0.09 0.17 0.15 -0.55 8.53 8.40 1l5iA13 ASN 13 HA 0.22 0.34 1.28 -0.75 4.76 5.85 1l5iA13 ASN 13 HB2 0.17 0.04 0.17 -0.04 2.88 3.22 1l5iA13 ASN 13 HB3 0.13 0.02 0.07 -0.04 2.79 2.97 1l5iA13 ASN 13 HD21 0.13 0.45 0.14 -0.04 7.03 7.71 1l5iA13 ASN 13 HD22 0.13 -0.10 0.03 -0.04 7.74 7.76 1l5iA13 TYR 14 H 0.25 0.67 0.40 -0.55 8.29 9.06 1l5iA13 TYR 14 HA 0.23 0.28 1.15 -0.75 4.56 5.46 1l5iA13 TYR 14 HB2 0.52 -0.00 0.03 -0.04 3.06 3.57 1l5iA13 TYR 14 HB3 0.24 -0.00 -0.08 -0.04 2.98 3.09 1l5iA13 TYR 14 HD2 0.48 -0.02 -0.27 -0.04 7.15 7.30 1l5iA13 TYR 14 HE2 0.03 0.13 -0.07 -0.04 6.85 6.90 1l5iA13 PHE 15 H 0.33 0.64 0.38 -0.55 8.34 9.14 1l5iA13 PHE 15 HA 0.09 0.40 1.25 -0.75 4.62 5.60 1l5iA13 PHE 15 HB2 0.03 -0.07 0.12 -0.04 3.15 3.19 1l5iA13 PHE 15 HB3 0.02 0.02 -0.02 -0.04 3.06 3.04 1l5iA13 PHE 15 HD2 -0.06 0.00 -0.13 -0.04 7.28 7.05 1l5iA13 PHE 15 HE2 -0.12 -0.02 -0.13 -0.04 7.38 7.08 1l5iA13 PHE 15 HZ 0.08 -0.06 -0.12 -0.04 7.32 7.18 1l5iA13 LEU 16 H 0.08 0.42 0.28 -0.55 8.37 8.61 1l5iA13 LEU 16 HA -0.13 0.45 1.01 -0.75 4.35 4.92 1l5iA13 LEU 16 HB2 0.04 -0.05 0.05 -0.04 1.64 1.65 1l5iA13 LEU 16 HB3 -0.41 0.03 -0.07 -0.04 1.64 1.15 1l5iA13 LEU 16 HG -0.95 0.05 -0.12 -0.04 1.64 0.58 1l5iA13 LEU 16 HD13 -0.97 -0.00 -0.39 -0.04 0.93 -0.47 1l5iA13 LEU 16 HD23 -0.21 0.00 -0.17 -0.04 0.89 0.47 1l5iA13 THR 17 H -0.14 0.30 0.32 -0.55 8.28 8.20 1l5iA13 THR 17 HA 0.28 0.35 1.11 -0.75 4.39 5.38 1l5iA13 THR 17 HB 0.06 -0.02 0.01 -0.04 4.32 4.32 1l5iA13 THR 17 HG23 0.33 0.02 -0.04 -0.04 1.22 1.49 1l5iA13 TYR 18 H 0.35 0.44 0.26 -0.55 8.29 8.80 1l5iA13 TYR 18 HA 0.02 0.25 0.97 -0.75 4.56 5.05 1l5iA13 TYR 18 HB2 -0.12 -0.10 0.24 -0.04 3.06 3.04 1l5iA13 TYR 18 HB3 -0.11 0.03 -0.02 -0.04 2.98 2.84 1l5iA13 TYR 18 HD2 -0.03 0.16 -0.13 -0.04 7.15 7.12 1l5iA13 TYR 18 HE2 0.03 0.06 -0.18 -0.04 6.85 6.72 1l5iA13 PRO 19 HA 0.02 0.00 0.55 -0.51 4.44 4.51 1l5iA13 PRO 19 HB2 0.01 0.05 -0.04 -0.04 2.28 2.26 1l5iA13 PRO 19 HB3 0.00 -0.01 0.04 -0.04 2.02 2.02 1l5iA13 PRO 19 HG2 -0.00 0.06 0.08 -0.04 2.03 2.13 1l5iA13 PRO 19 HG3 -0.03 0.03 0.05 -0.04 2.03 2.04 1l5iA13 PRO 19 HD2 0.02 0.12 0.18 -0.04 3.68 3.96 1l5iA13 PRO 19 HD3 -0.02 0.25 0.06 -0.04 3.65 3.89 1l5iA13 LYS 20 H -0.04 0.04 -0.01 -0.55 8.42 7.85 1l5iA13 LYS 20 HA -0.04 0.03 0.29 -0.75 4.32 3.84 1l5iA13 LYS 20 HB2 0.01 -0.09 -0.05 -0.04 1.87 1.70 1l5iA13 LYS 20 HB3 0.01 0.08 0.05 -0.04 1.79 1.89 1l5iA13 LYS 20 HG2 -0.01 0.03 0.08 -0.04 1.46 1.52 1l5iA13 LYS 20 HG3 -0.00 -0.08 0.10 -0.04 1.46 1.44 1l5iA13 LYS 20 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 1l5iA13 LYS 20 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1l5iA13 LYS 20 HE2 0.01 -0.01 0.02 -0.04 2.99 2.98 1l5iA13 LYS 20 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 1l5iA13 CYS 21 H -0.08 0.61 -0.09 -0.55 8.50 8.39 1l5iA13 CYS 21 HA -0.29 0.16 0.92 -0.75 4.58 4.61 1l5iA13 CYS 21 HB2 -0.05 0.06 -0.33 -0.04 2.97 2.61 1l5iA13 CYS 21 HB3 -0.15 -0.00 -0.03 -0.04 2.97 2.74 1l5iA13 ASP 22 H -0.29 0.20 0.04 -0.55 8.40 7.80 1l5iA13 ASP 22 HA -0.13 0.18 0.49 -0.75 4.63 4.42 1l5iA13 ASP 22 HB2 -0.08 0.01 0.06 -0.04 2.71 2.66 1l5iA13 ASP 22 HB3 -0.06 -0.04 0.11 -0.04 2.70 2.67 1l5iA13 LEU 23 H -0.38 0.02 -0.76 -0.55 8.37 6.70 1l5iA13 LEU 23 HA -0.14 -0.00 0.42 -0.75 4.35 3.87 1l5iA13 LEU 23 HB2 -0.49 -0.00 -0.09 -0.04 1.64 1.02 1l5iA13 LEU 23 HB3 -0.40 0.03 -0.11 -0.04 1.64 1.13 1l5iA13 LEU 23 HG -0.16 0.06 -0.11 -0.04 1.64 1.38 1l5iA13 LEU 23 HD13 0.08 0.01 -0.09 -0.04 0.93 0.89 1l5iA13 LEU 23 HD23 -0.11 0.02 -0.16 -0.04 0.89 0.59 1l5iA13 THR 24 H -0.09 0.05 0.18 -0.55 8.28 7.87 1l5iA13 THR 24 HA -0.11 0.26 0.63 -0.75 4.39 4.42 1l5iA13 THR 24 HB -0.05 0.03 0.15 -0.04 4.32 4.40 1l5iA13 THR 24 HG23 -0.04 0.08 0.06 -0.04 1.22 1.27 1l5iA13 LYS 25 H -0.08 0.24 0.14 -0.55 8.42 8.17 1l5iA13 LYS 25 HA -0.11 0.16 0.40 -0.75 4.32 4.02 1l5iA13 LYS 25 HB2 -0.04 0.06 0.02 -0.04 1.87 1.87 1l5iA13 LYS 25 HB3 -0.06 0.08 -0.04 -0.04 1.79 1.73 1l5iA13 LYS 25 HG2 -0.05 0.06 0.10 -0.04 1.46 1.53 1l5iA13 LYS 25 HG3 -0.04 -0.17 0.10 -0.04 1.46 1.31 1l5iA13 LYS 25 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.53 1l5iA13 LYS 25 HD3 -0.02 0.04 0.04 -0.04 1.68 1.70 1l5iA13 LYS 25 HE2 -0.01 0.18 -0.10 -0.04 2.99 3.02 1l5iA13 LYS 25 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1l5iA13 GLU 26 H -0.05 0.07 -0.14 -0.55 8.60 7.94 1l5iA13 GLU 26 HA -0.02 0.16 0.39 -0.75 4.29 4.07 1l5iA13 GLU 26 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.11 1l5iA13 GLU 26 HB3 -0.02 0.04 -0.02 -0.04 1.99 1.94 1l5iA13 GLU 26 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.31 1l5iA13 GLU 26 HG3 -0.01 0.02 0.03 -0.04 2.34 2.35 1l5iA13 ASN 27 H -0.05 0.04 -0.22 -0.55 8.53 7.75 1l5iA13 ASN 27 HA -0.03 0.13 0.42 -0.75 4.76 4.53 1l5iA13 ASN 27 HB2 -0.04 0.08 0.04 -0.04 2.88 2.92 1l5iA13 ASN 27 HB3 -0.01 0.10 0.09 -0.04 2.79 2.93 1l5iA13 ASN 27 HD21 -0.02 0.04 -0.09 -0.04 7.03 6.93 1l5iA13 ASN 27 HD22 -0.01 0.05 -0.00 -0.04 7.74 7.73 1l5iA13 ALA 28 H -0.09 0.49 -0.20 -0.55 8.40 8.05 1l5iA13 ALA 28 HA -0.06 0.08 0.37 -0.75 4.34 3.97 1l5iA13 ALA 28 HB3 -0.20 0.08 0.01 -0.04 1.41 1.25 1l5iA13 LEU 29 H -0.07 0.53 -0.38 -0.55 8.37 7.91 1l5iA13 LEU 29 HA -0.09 0.02 0.40 -0.75 4.35 3.93 1l5iA13 LEU 29 HB2 -0.04 -0.03 0.07 -0.04 1.64 1.59 1l5iA13 LEU 29 HB3 -0.04 0.03 0.20 -0.04 1.64 1.79 1l5iA13 LEU 29 HG 0.02 -0.04 -0.11 -0.04 1.64 1.47 1l5iA13 LEU 29 HD13 -0.01 0.02 -0.26 -0.04 0.93 0.64 1l5iA13 LEU 29 HD23 -0.14 -0.02 -0.03 -0.04 0.89 0.66 1l5iA13 SER 30 H -0.05 0.44 -0.28 -0.55 8.46 8.02 1l5iA13 SER 30 HA -0.07 0.04 0.41 -0.75 4.49 4.12 1l5iA13 SER 30 HB2 -0.03 -0.04 0.04 -0.04 3.95 3.87 1l5iA13 SER 30 HB3 -0.03 0.04 0.13 -0.04 3.93 4.03 1l5iA13 GLN 31 H -0.05 0.64 -0.09 -0.55 8.47 8.42 1l5iA13 GLN 31 HA -0.06 0.06 0.42 -0.75 4.36 4.03 1l5iA13 GLN 31 HB2 -0.03 0.02 0.13 -0.04 2.15 2.23 1l5iA13 GLN 31 HB3 -0.04 0.05 -0.07 -0.04 2.02 1.92 1l5iA13 GLN 31 HG2 -0.04 0.01 0.02 -0.04 2.40 2.36 1l5iA13 GLN 31 HG3 -0.03 -0.06 -0.01 -0.04 2.39 2.25 1l5iA13 GLN 31 HE21 0.00 -0.14 -0.10 -0.04 6.97 6.69 1l5iA13 GLN 31 HE22 -0.02 0.35 0.12 -0.04 7.69 8.09 1l5iA13 ILE 32 H -0.07 0.74 -0.11 -0.55 8.25 8.26 1l5iA13 ILE 32 HA -0.10 0.04 0.36 -0.75 4.18 3.74 1l5iA13 ILE 32 HB -0.08 0.05 0.15 -0.04 1.89 1.97 1l5iA13 ILE 32 HG12 0.02 0.03 0.06 -0.04 1.49 1.56 1l5iA13 ILE 32 HG13 0.04 -0.13 -0.09 -0.04 1.21 0.99 1l5iA13 ILE 32 HG23 -0.05 -0.03 -0.20 -0.04 0.93 0.62 1l5iA13 ILE 32 HD13 0.18 -0.01 -0.07 -0.04 0.88 0.93 1l5iA13 THR 33 H -0.18 0.58 -0.30 -0.55 8.28 7.84 1l5iA13 THR 33 HA -0.42 0.00 0.39 -0.75 4.39 3.62 1l5iA13 THR 33 HB -0.24 0.05 0.16 -0.04 4.32 4.25 1l5iA13 THR 33 HG23 -0.69 -0.04 -0.03 -0.04 1.22 0.41 1l5iA13 ASN 34 H -0.12 0.42 -0.36 -0.55 8.53 7.91 1l5iA13 ASN 34 HA -0.09 0.01 0.46 -0.75 4.76 4.39 1l5iA13 ASN 34 HB2 -0.06 0.06 0.13 -0.04 2.88 2.97 1l5iA13 ASN 34 HB3 -0.04 -0.12 0.10 -0.04 2.79 2.68 1l5iA13 ASN 34 HD21 -0.05 0.02 0.01 -0.04 7.03 6.96 1l5iA13 ASN 34 HD22 -0.04 -0.08 -0.02 -0.04 7.74 7.55 1l5iA13 LEU 35 H -0.10 0.13 -0.84 -0.55 8.37 7.02 1l5iA13 LEU 35 HA 0.04 -0.07 0.55 -0.75 4.35 4.11 1l5iA13 LEU 35 HB2 -0.15 0.04 0.28 -0.04 1.64 1.78 1l5iA13 LEU 35 HB3 -0.11 -0.09 -0.00 -0.04 1.64 1.39 1l5iA13 LEU 35 HG -0.72 -0.01 0.01 -0.04 1.64 0.89 1l5iA13 LEU 35 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.72 1l5iA13 LEU 35 HD23 -0.42 -0.05 -0.17 -0.04 0.89 0.21 1l5iA13 GLN 36 H 0.12 0.06 0.21 -0.55 8.47 8.31 1l5iA13 GLN 36 HA -0.02 0.13 0.49 -0.75 4.36 4.20 1l5iA13 GLN 36 HB2 -0.07 -0.02 0.09 -0.04 2.15 2.11 1l5iA13 GLN 36 HB3 -0.02 0.06 0.10 -0.04 2.02 2.11 1l5iA13 GLN 36 HG2 0.01 -0.03 0.08 -0.04 2.40 2.42 1l5iA13 GLN 36 HG3 -0.14 -0.04 -0.23 -0.04 2.39 1.95 1l5iA13 GLN 36 HE21 -0.08 -0.01 -0.07 -0.04 6.97 6.78 1l5iA13 GLN 36 HE22 -0.04 -0.03 -0.02 -0.04 7.69 7.57 1l5iA13 THR 37 H -0.13 0.26 0.14 -0.55 8.28 8.01 1l5iA13 THR 37 HA -0.62 0.17 0.62 -0.75 4.39 3.80 1l5iA13 THR 37 HB -0.56 0.12 -0.11 -0.04 4.32 3.73 1l5iA13 THR 37 HG23 0.05 0.05 -0.23 -0.04 1.22 1.04 1l5iA13 PRO 38 HA -0.11 0.15 0.54 -0.51 4.44 4.52 1l5iA13 PRO 38 HB2 -0.05 0.03 0.03 -0.04 2.28 2.24 1l5iA13 PRO 38 HB3 -0.08 0.04 0.11 -0.04 2.02 2.05 1l5iA13 PRO 38 HG2 0.08 -0.09 0.13 -0.04 2.03 2.11 1l5iA13 PRO 38 HG3 -0.02 0.11 0.13 -0.04 2.03 2.21 1l5iA13 PRO 38 HD2 -0.64 0.02 0.19 -0.04 3.68 3.21 1l5iA13 PRO 38 HD3 -0.48 0.21 0.19 -0.04 3.65 3.53 1l5iA13 THR 39 H -0.21 0.01 -0.22 -0.55 8.28 7.30 1l5iA13 THR 39 HA -0.02 0.21 0.76 -0.75 4.39 4.59 1l5iA13 THR 39 HB -0.01 0.07 -0.14 -0.04 4.32 4.21 1l5iA13 THR 39 HG23 -0.23 0.04 0.05 -0.04 1.22 1.03 1l5iA13 ASN 40 H 0.13 0.18 0.13 -0.55 8.53 8.43 1l5iA13 ASN 40 HA 0.06 0.17 0.44 -0.75 4.76 4.67 1l5iA13 ASN 40 HB2 0.05 0.23 -0.02 -0.04 2.88 3.09 1l5iA13 ASN 40 HB3 0.08 -0.19 -0.08 -0.04 2.79 2.56 1l5iA13 ASN 40 HD21 0.07 0.06 0.03 -0.04 7.03 7.15 1l5iA13 ASN 40 HD22 0.05 0.03 0.07 -0.04 7.74 7.84 1l5iA13 LYS 41 H 0.06 0.24 0.13 -0.55 8.42 8.30 1l5iA13 LYS 41 HA -0.08 0.05 0.75 -0.75 4.32 4.29 1l5iA13 LYS 41 HB2 -0.09 0.04 0.12 -0.04 1.87 1.90 1l5iA13 LYS 41 HB3 -0.18 0.06 -0.10 -0.04 1.79 1.52 1l5iA13 LYS 41 HG2 -0.24 -0.07 -0.10 -0.04 1.46 1.02 1l5iA13 LYS 41 HG3 0.14 -0.12 -0.15 -0.04 1.46 1.29 1l5iA13 LYS 41 HD2 0.03 0.26 -0.04 -0.04 1.69 1.90 1l5iA13 LYS 41 HD3 -0.17 0.04 -0.00 -0.04 1.68 1.51 1l5iA13 LYS 41 HE2 -0.06 -0.11 -0.10 -0.04 2.99 2.68 1l5iA13 LYS 41 HE3 -0.18 0.18 -0.21 -0.04 2.99 2.74 1l5iA13 LEU 42 H -0.09 0.34 0.24 -0.55 8.37 8.31 1l5iA13 LEU 42 HA 0.14 0.14 0.93 -0.75 4.35 4.81 1l5iA13 LEU 42 HB2 -0.00 0.01 0.16 -0.04 1.64 1.78 1l5iA13 LEU 42 HB3 -0.01 -0.10 0.24 -0.04 1.64 1.72 1l5iA13 LEU 42 HG 0.06 0.05 0.06 -0.04 1.64 1.77 1l5iA13 LEU 42 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.87 1l5iA13 LEU 42 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.77 1l5iA13 PHE 43 H 0.07 0.23 0.25 -0.55 8.34 8.33 1l5iA13 PHE 43 HA 0.18 0.25 0.82 -0.75 4.62 5.12 1l5iA13 PHE 43 HB2 0.01 0.01 -0.55 -0.04 3.15 2.57 1l5iA13 PHE 43 HB3 -0.05 -0.07 -0.02 -0.04 3.06 2.87 1l5iA13 PHE 43 HD2 0.22 -0.07 -0.53 -0.04 7.28 6.85 1l5iA13 PHE 43 HE2 0.05 0.03 -0.07 -0.04 7.38 7.34 1l5iA13 PHE 43 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1l5iA13 ILE 44 H -0.94 0.70 0.31 -0.55 8.25 7.77 1l5iA13 ILE 44 HA -0.12 0.12 0.89 -0.75 4.18 4.32 1l5iA13 ILE 44 HB -0.08 -0.07 0.02 -0.04 1.89 1.73 1l5iA13 ILE 44 HG12 -0.16 0.12 -0.47 -0.04 1.49 0.94 1l5iA13 ILE 44 HG13 0.07 0.00 -0.67 -0.04 1.21 0.57 1l5iA13 ILE 44 HG23 -0.11 -0.01 -0.12 -0.04 0.93 0.64 1l5iA13 ILE 44 HD13 -0.52 0.01 -0.20 -0.04 0.88 0.13 1l5iA13 LYS 45 H -0.03 0.48 0.20 -0.55 8.42 8.51 1l5iA13 LYS 45 HA -0.11 0.22 1.06 -0.75 4.32 4.74 1l5iA13 LYS 45 HB2 0.23 -0.00 -0.07 -0.04 1.87 1.99 1l5iA13 LYS 45 HB3 0.12 0.05 0.18 -0.04 1.79 2.10 1l5iA13 LYS 45 HG2 -0.63 -0.03 -0.17 -0.04 1.46 0.59 1l5iA13 LYS 45 HG3 -0.08 -0.04 -0.41 -0.04 1.46 0.89 1l5iA13 LYS 45 HD2 -0.07 -0.00 -0.06 -0.04 1.69 1.51 1l5iA13 LYS 45 HD3 -0.07 -0.02 -0.05 -0.04 1.68 1.50 1l5iA13 LYS 45 HE2 -0.88 0.07 -0.20 -0.04 2.99 1.94 1l5iA13 LYS 45 HE3 -0.19 -0.08 -0.22 -0.04 2.99 2.46 1l5iA13 ILE 46 H -0.03 0.54 0.21 -0.55 8.25 8.42 1l5iA13 ILE 46 HA 0.07 0.28 1.18 -0.75 4.18 4.96 1l5iA13 ILE 46 HB -0.02 0.01 0.19 -0.04 1.89 2.03 1l5iA13 ILE 46 HG12 -0.01 0.03 -0.10 -0.04 1.49 1.37 1l5iA13 ILE 46 HG13 -0.02 -0.12 -0.53 -0.04 1.21 0.49 1l5iA13 ILE 46 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.75 1l5iA13 ILE 46 HD13 -0.06 0.02 -0.14 -0.04 0.88 0.66 1l5iA13 CYS 47 H 0.15 0.73 0.29 -0.55 8.50 9.12 1l5iA13 CYS 47 HA 0.04 0.11 1.02 -0.75 4.58 5.00 1l5iA13 CYS 47 HB2 0.13 -0.03 -0.20 -0.04 2.97 2.83 1l5iA13 CYS 47 HB3 0.30 -0.03 -0.05 -0.04 2.97 3.14 1l5iA13 ARG 48 H 0.01 0.22 0.25 -0.55 8.46 8.39 1l5iA13 ARG 48 HA -0.10 0.06 1.04 -0.75 4.34 4.59 1l5iA13 ARG 48 HB2 -0.06 -0.11 0.12 -0.04 1.90 1.80 1l5iA13 ARG 48 HB3 -0.04 0.02 0.10 -0.04 1.80 1.84 1l5iA13 ARG 48 HG2 -0.09 0.01 -0.05 -0.04 1.67 1.51 1l5iA13 ARG 48 HG3 -0.15 0.09 0.14 -0.04 1.67 1.72 1l5iA13 ARG 48 HD2 -0.12 0.14 -0.05 -0.04 3.22 3.15 1l5iA13 ARG 48 HD3 -0.07 -0.12 0.00 -0.04 3.22 2.99 1l5iA13 GLU 49 H -0.16 0.70 0.36 -0.55 8.60 8.96 1l5iA13 GLU 49 HA 0.04 0.15 0.88 -0.75 4.29 4.61 1l5iA13 GLU 49 HB2 0.11 0.04 -0.25 -0.04 2.09 1.94 1l5iA13 GLU 49 HB3 0.14 -0.07 -0.09 -0.04 1.99 1.93 1l5iA13 GLU 49 HG2 0.18 -0.03 -0.07 -0.04 2.34 2.37 1l5iA13 GLU 49 HG3 0.20 0.03 -0.22 -0.04 2.34 2.31 1l5iA13 LEU 50 H 0.04 0.19 0.16 -0.55 8.37 8.21 1l5iA13 LEU 50 HA -0.03 0.03 0.97 -0.75 4.35 4.57 1l5iA13 LEU 50 HB2 0.03 -0.00 0.11 -0.04 1.64 1.73 1l5iA13 LEU 50 HB3 0.02 0.09 -0.04 -0.04 1.64 1.67 1l5iA13 LEU 50 HG -0.00 0.02 -0.03 -0.04 1.64 1.59 1l5iA13 LEU 50 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.81 1l5iA13 LEU 50 HD23 -0.03 0.02 -0.22 -0.04 0.89 0.63 1l5iA13 HIS 51 H 0.04 0.46 0.26 -0.55 8.41 8.62 1l5iA13 HIS 51 HA 0.01 0.18 0.72 -0.75 4.63 4.78 1l5iA13 HIS 51 HB2 -0.00 0.25 0.23 -0.04 3.26 3.71 1l5iA13 HIS 51 HB3 -0.02 -0.18 0.14 -0.04 3.20 3.10 1l5iA13 HIS 51 HD2 0.02 0.06 -0.35 -0.04 6.97 6.65 1l5iA13 HIS 51 HE1 -0.40 0.00 -0.05 -0.04 7.75 7.26 1l5iA13 GLU 52 H 0.03 0.20 0.18 -0.55 8.60 8.47 1l5iA13 GLU 52 HA 0.03 0.18 0.49 -0.75 4.29 4.25 1l5iA13 GLU 52 HB2 0.00 0.02 0.14 -0.04 2.09 2.21 1l5iA13 GLU 52 HB3 -0.01 0.01 0.03 -0.04 1.99 1.99 1l5iA13 GLU 52 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 1l5iA13 GLU 52 HG3 0.01 0.01 0.14 -0.04 2.34 2.46 1l5iA13 ASN 53 H 0.07 -0.01 -0.39 -0.55 8.53 7.65 1l5iA13 ASN 53 HA 0.02 0.20 0.55 -0.75 4.76 4.78 1l5iA13 ASN 53 HB2 0.06 -0.07 0.07 -0.04 2.88 2.90 1l5iA13 ASN 53 HB3 0.04 0.03 0.03 -0.04 2.79 2.86 1l5iA13 ASN 53 HD21 -0.03 -0.07 -0.00 -0.04 7.03 6.89 1l5iA13 ASN 53 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.71 1l5iA13 GLY 54 H 0.05 0.30 -0.57 -0.55 8.43 7.67 1l5iA13 GLY 54 HA2 0.02 0.05 0.22 -0.51 4.01 3.79 1l5iA13 GLY 54 HA3 0.02 0.13 0.48 -0.51 4.01 4.13 1l5iA13 GLU 55 H 0.06 -0.10 -0.41 -0.55 8.60 7.60 1l5iA13 GLU 55 HA -0.00 0.30 0.82 -0.75 4.29 4.65 1l5iA13 GLU 55 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 1l5iA13 GLU 55 HB3 0.03 0.09 -0.06 -0.04 1.99 2.01 1l5iA13 GLU 55 HG2 0.13 -0.18 0.06 -0.04 2.34 2.31 1l5iA13 GLU 55 HG3 0.02 -0.04 -0.05 -0.04 2.34 2.22 1l5iA13 PRO 56 HA -0.08 -0.00 0.66 -0.51 4.44 4.50 1l5iA13 PRO 56 HB2 -0.09 0.22 -0.11 -0.04 2.28 2.25 1l5iA13 PRO 56 HB3 -0.06 0.01 0.02 -0.04 2.02 1.96 1l5iA13 PRO 56 HG2 -0.07 -0.02 -0.26 -0.04 2.03 1.65 1l5iA13 PRO 56 HG3 -0.04 0.06 -0.01 -0.04 2.03 2.00 1l5iA13 PRO 56 HD2 -0.03 0.02 0.18 -0.04 3.68 3.81 1l5iA13 PRO 56 HD3 -0.02 0.36 0.29 -0.04 3.65 4.24 1l5iA13 HIS 57 H -0.16 0.45 0.53 -0.55 8.41 8.69 1l5iA13 HIS 57 HA -0.20 0.38 1.19 -0.75 4.63 5.24 1l5iA13 HIS 57 HB2 -0.69 -0.13 0.04 -0.04 3.26 2.44 1l5iA13 HIS 57 HB3 -1.00 0.02 0.12 -0.04 3.20 2.30 1l5iA13 HIS 57 HD2 -0.16 -0.03 -0.18 -0.04 6.97 6.55 1l5iA13 HIS 57 HE1 -0.24 -0.03 0.07 -0.04 7.75 7.51 1l5iA13 LEU 58 H -0.44 0.27 0.36 -0.55 8.37 8.01 1l5iA13 LEU 58 HA -0.37 0.04 1.12 -0.75 4.35 4.38 1l5iA13 LEU 58 HB2 -0.28 0.11 -0.14 -0.04 1.64 1.28 1l5iA13 LEU 58 HB3 -0.36 -0.07 0.01 -0.04 1.64 1.18 1l5iA13 LEU 58 HG -0.17 -0.03 -0.03 -0.04 1.64 1.36 1l5iA13 LEU 58 HD13 -0.27 -0.03 -0.27 -0.04 0.93 0.32 1l5iA13 LEU 58 HD23 -0.21 0.06 -0.23 -0.04 0.89 0.46 1l5iA13 HIS 59 H -0.05 0.82 0.48 -0.55 8.41 9.11 1l5iA13 HIS 59 HA 0.11 0.24 1.14 -0.75 4.63 5.36 1l5iA13 HIS 59 HB2 0.06 0.04 0.06 -0.04 3.26 3.38 1l5iA13 HIS 59 HB3 0.17 -0.02 -0.04 -0.04 3.20 3.27 1l5iA13 HIS 59 HD2 0.26 0.15 0.15 -0.04 6.97 7.49 1l5iA13 HIS 59 HE1 0.07 -0.03 -0.07 -0.04 7.75 7.67 1l5iA13 ILE 60 H 0.35 0.37 0.34 -0.55 8.25 8.76 1l5iA13 ILE 60 HA 0.16 0.32 1.06 -0.75 4.18 4.96 1l5iA13 ILE 60 HB 0.26 -0.01 0.10 -0.04 1.89 2.20 1l5iA13 ILE 60 HG12 0.06 0.04 0.07 -0.04 1.49 1.62 1l5iA13 ILE 60 HG13 0.16 -0.04 -0.57 -0.04 1.21 0.71 1l5iA13 ILE 60 HG23 0.06 -0.00 -0.13 -0.04 0.93 0.82 1l5iA13 ILE 60 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.69 1l5iA13 LEU 61 H 0.07 0.75 0.34 -0.55 8.37 8.98 1l5iA13 LEU 61 HA -0.44 0.32 1.08 -0.75 4.35 4.55 1l5iA13 LEU 61 HB2 -0.29 0.00 -0.13 -0.04 1.64 1.18 1l5iA13 LEU 61 HB3 0.21 -0.01 0.10 -0.04 1.64 1.90 1l5iA13 LEU 61 HG -0.27 -0.06 -0.08 -0.04 1.64 1.18 1l5iA13 LEU 61 HD13 0.27 -0.03 -0.23 -0.04 0.93 0.91 1l5iA13 LEU 61 HD23 -0.77 0.04 -0.09 -0.04 0.89 0.03 1l5iA13 ILE 62 H -0.08 0.55 0.34 -0.55 8.25 8.52 1l5iA13 ILE 62 HA -0.05 0.25 1.08 -0.75 4.18 4.70 1l5iA13 ILE 62 HB -0.04 -0.03 0.06 -0.04 1.89 1.84 1l5iA13 ILE 62 HG12 -0.08 0.06 -0.07 -0.04 1.49 1.36 1l5iA13 ILE 62 HG13 -0.02 -0.19 -0.49 -0.04 1.21 0.47 1l5iA13 ILE 62 HG23 -0.47 0.06 -0.02 -0.04 0.93 0.46 1l5iA13 ILE 62 HD13 0.14 0.01 -0.12 -0.04 0.88 0.88 1l5iA13 GLN 63 H -0.18 0.50 0.27 -0.55 8.47 8.51 1l5iA13 GLN 63 HA -0.02 0.32 1.20 -0.75 4.36 5.11 1l5iA13 GLN 63 HB2 -0.24 0.09 0.03 -0.04 2.15 1.98 1l5iA13 GLN 63 HB3 -0.13 -0.03 -0.12 -0.04 2.02 1.69 1l5iA13 GLN 63 HG2 -0.63 -0.01 -0.01 -0.04 2.40 1.71 1l5iA13 GLN 63 HG3 -0.16 -0.12 0.35 -0.04 2.39 2.41 1l5iA13 GLN 63 HE21 -0.17 0.25 -0.51 -0.04 6.97 6.50 1l5iA13 GLN 63 HE22 -0.20 0.03 -0.14 -0.04 7.69 7.33 1l5iA13 PHE 64 H 0.33 0.62 0.37 -0.55 8.34 9.10 1l5iA13 PHE 64 HA 0.03 0.08 1.00 -0.75 4.62 4.97 1l5iA13 PHE 64 HB2 0.12 0.23 0.25 -0.04 3.15 3.71 1l5iA13 PHE 64 HB3 0.03 -0.14 0.30 -0.04 3.06 3.22 1l5iA13 PHE 64 HD2 0.12 0.11 -0.14 -0.04 7.28 7.33 1l5iA13 PHE 64 HE2 0.19 0.04 -0.16 -0.04 7.38 7.41 1l5iA13 PHE 64 HZ 0.04 0.03 -0.12 -0.04 7.32 7.23 1l5iA13 GLU 65 H 0.15 0.31 0.19 -0.55 8.60 8.71 1l5iA13 GLU 65 HA 0.05 0.06 0.39 -0.75 4.29 4.03 1l5iA13 GLU 65 HB2 0.07 0.02 0.06 -0.04 2.09 2.20 1l5iA13 GLU 65 HB3 0.07 -0.01 -0.01 -0.04 1.99 1.99 1l5iA13 GLU 65 HG2 0.04 -0.00 0.11 -0.04 2.34 2.44 1l5iA13 GLU 65 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 1l5iA13 GLY 66 H 0.15 0.05 -0.16 -0.55 8.43 7.92 1l5iA13 GLY 66 HA2 0.07 0.19 0.82 -0.51 4.01 4.59 1l5iA13 GLY 66 HA3 0.07 0.03 0.19 -0.51 4.01 3.79 1l5iA13 LYS 67 H 0.06 0.13 0.04 -0.55 8.42 8.10 1l5iA13 LYS 67 HA 0.14 0.03 0.03 -0.75 4.32 3.76 1l5iA13 LYS 67 HB2 0.04 0.00 0.07 -0.04 1.87 1.94 1l5iA13 LYS 67 HB3 0.04 0.03 -0.20 -0.04 1.79 1.62 1l5iA13 LYS 67 HG2 0.07 -0.09 -0.14 -0.04 1.46 1.26 1l5iA13 LYS 67 HG3 0.05 0.02 -0.00 -0.04 1.46 1.49 1l5iA13 LYS 67 HD2 0.02 0.02 -0.06 -0.04 1.69 1.63 1l5iA13 LYS 67 HD3 0.02 0.06 -0.18 -0.04 1.68 1.53 1l5iA13 LYS 67 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 1l5iA13 LYS 67 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 1l5iA13 TYR 68 H 0.26 0.48 0.37 -0.55 8.29 8.85 1l5iA13 TYR 68 HA -0.18 0.05 0.66 -0.75 4.56 4.33 1l5iA13 TYR 68 HB2 -0.99 -0.05 0.11 -0.04 3.06 2.08 1l5iA13 TYR 68 HB3 -0.27 0.11 0.19 -0.04 2.98 2.98 1l5iA13 TYR 68 HD2 -0.53 -0.07 -0.02 -0.04 7.15 6.48 1l5iA13 TYR 68 HE2 -0.38 0.02 -0.04 -0.04 6.85 6.40 1l5iA13 ASN 69 H -0.04 0.15 0.17 -0.55 8.53 8.25 1l5iA13 ASN 69 HA -0.23 0.30 1.00 -0.75 4.76 5.08 1l5iA13 ASN 69 HB2 -0.09 0.02 0.10 -0.04 2.88 2.87 1l5iA13 ASN 69 HB3 -0.14 -0.03 0.18 -0.04 2.79 2.75 1l5iA13 ASN 69 HD21 -0.19 0.01 -0.21 -0.04 7.03 6.59 1l5iA13 ASN 69 HD22 -0.11 -0.07 -0.19 -0.04 7.74 7.33 1l5iA13 CYS 70 H -0.30 0.77 0.20 -0.55 8.50 8.62 1l5iA13 CYS 70 HA -0.40 0.21 0.97 -0.75 4.58 4.61 1l5iA13 CYS 70 HB2 -1.33 0.04 -0.10 -0.04 2.97 1.54 1l5iA13 CYS 70 HB3 0.00 -0.04 0.14 -0.04 2.97 3.03 1l5iA13 THR 71 H -0.11 0.29 -0.18 -0.55 8.28 7.73 1l5iA13 THR 71 HA -0.16 0.12 0.84 -0.75 4.39 4.44 1l5iA13 THR 71 HB -0.10 -0.12 0.11 -0.04 4.32 4.17 1l5iA13 THR 71 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.14 1l5iA13 ASN 72 H 0.27 0.18 -0.64 -0.55 8.53 7.79 1l5iA13 ASN 72 HA 0.20 0.18 0.65 -0.75 4.76 5.03 1l5iA13 ASN 72 HB2 0.07 0.11 -0.24 -0.04 2.88 2.79 1l5iA13 ASN 72 HB3 0.09 -0.08 0.05 -0.04 2.79 2.82 1l5iA13 ASN 72 HD21 0.03 0.02 -0.05 -0.04 7.03 7.00 1l5iA13 ASN 72 HD22 0.02 0.06 -0.04 -0.04 7.74 7.74 1l5iA13 GLN 73 H -0.04 0.25 0.05 -0.55 8.47 8.19 1l5iA13 GLN 73 HA 0.16 0.14 0.71 -0.75 4.36 4.62 1l5iA13 GLN 73 HB2 -0.38 0.04 0.15 -0.04 2.15 1.92 1l5iA13 GLN 73 HB3 -0.10 0.11 0.16 -0.04 2.02 2.16 1l5iA13 GLN 73 HG2 -0.46 0.02 -0.06 -0.04 2.40 1.86 1l5iA13 GLN 73 HG3 -0.60 -0.05 0.03 -0.04 2.39 1.72 1l5iA13 GLN 73 HE21 -1.10 -0.01 0.01 -0.04 6.97 5.83 1l5iA13 GLN 73 HE22 -0.35 0.02 0.02 -0.04 7.69 7.34 1l5iA13 ARG 74 H 0.08 0.08 -0.68 -0.55 8.46 7.38 1l5iA13 ARG 74 HA -0.04 0.29 0.94 -0.75 4.34 4.78 1l5iA13 ARG 74 HB2 0.03 -0.01 -0.05 -0.04 1.90 1.83 1l5iA13 ARG 74 HB3 0.01 0.07 0.03 -0.04 1.80 1.87 1l5iA13 ARG 74 HG2 -0.07 0.08 -0.30 -0.04 1.67 1.34 1l5iA13 ARG 74 HG3 -0.02 -0.04 -0.11 -0.04 1.67 1.46 1l5iA13 ARG 74 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 1l5iA13 ARG 74 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 1l5iA13 PHE 75 H 0.18 0.08 0.02 -0.55 8.34 8.07 1l5iA13 PHE 75 HA -0.09 0.18 0.54 -0.75 4.62 4.50 1l5iA13 PHE 75 HB2 -0.10 -0.01 0.09 -0.04 3.15 3.09 1l5iA13 PHE 75 HB3 -0.17 -0.00 0.15 -0.04 3.06 3.01 1l5iA13 PHE 75 HD2 -0.45 -0.06 0.00 -0.04 7.28 6.74 1l5iA13 PHE 75 HE2 -0.46 -0.11 -0.07 -0.04 7.38 6.70 1l5iA13 PHE 75 HZ -0.28 0.06 -0.26 -0.04 7.32 6.79 1l5iA13 PHE 76 H 0.10 0.03 -0.16 -0.55 8.34 7.76 1l5iA13 PHE 76 HA -0.36 0.21 0.46 -0.75 4.62 4.18 1l5iA13 PHE 76 HB2 0.03 -0.03 -0.05 -0.04 3.15 3.07 1l5iA13 PHE 76 HB3 -0.01 0.01 0.02 -0.04 3.06 3.03 1l5iA13 PHE 76 HD2 0.01 0.02 -0.06 -0.04 7.28 7.21 1l5iA13 PHE 76 HE2 0.04 -0.00 -0.10 -0.04 7.38 7.27 1l5iA13 PHE 76 HZ 0.31 -0.02 -0.13 -0.04 7.32 7.45 1l5iA13 ASP 77 H 0.00 0.10 -1.09 -0.55 8.40 6.86 1l5iA13 ASP 77 HA 0.08 0.11 0.44 -0.75 4.63 4.50 1l5iA13 ASP 77 HB2 -0.02 0.22 0.07 -0.04 2.71 2.94 1l5iA13 ASP 77 HB3 -0.04 -0.05 -0.06 -0.04 2.70 2.51 1l5iA13 LEU 78 H 0.18 0.38 0.37 -0.55 8.37 8.76 1l5iA13 LEU 78 HA 0.03 0.15 0.89 -0.75 4.35 4.67 1l5iA13 LEU 78 HB2 0.38 0.01 0.08 -0.04 1.64 2.07 1l5iA13 LEU 78 HB3 0.19 -0.06 -0.05 -0.04 1.64 1.68 1l5iA13 LEU 78 HG 0.09 0.10 -0.34 -0.04 1.64 1.44 1l5iA13 LEU 78 HD13 0.35 0.03 -0.07 -0.04 0.93 1.19 1l5iA13 LEU 78 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.80 1l5iA13 VAL 79 H -0.04 0.21 0.17 -0.55 8.24 8.03 1l5iA13 VAL 79 HA -0.34 0.13 1.10 -0.75 4.13 4.26 1l5iA13 VAL 79 HB -0.31 0.07 0.02 -0.04 2.12 1.86 1l5iA13 VAL 79 HG13 -0.96 0.00 -0.24 -0.04 0.97 -0.27 1l5iA13 VAL 79 HG23 -0.14 0.01 -0.19 -0.04 0.95 0.59 1l5iA13 SER 80 H -0.19 0.74 0.35 -0.55 8.46 8.82 1l5iA13 SER 80 HA 0.23 0.10 0.74 -0.75 4.49 4.80 1l5iA13 SER 80 HB2 0.53 0.02 0.10 -0.04 3.95 4.57 1l5iA13 SER 80 HB3 0.08 0.19 0.35 -0.04 3.93 4.52 1l5iA13 PRO 81 HA 0.02 0.17 0.44 -0.51 4.44 4.56 1l5iA13 PRO 81 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 1l5iA13 PRO 81 HB3 0.01 0.07 0.09 -0.04 2.02 2.14 1l5iA13 PRO 81 HG2 0.02 -0.02 0.06 -0.04 2.03 2.04 1l5iA13 PRO 81 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1l5iA13 PRO 81 HD2 0.07 -0.01 0.25 -0.04 3.68 3.95 1l5iA13 PRO 81 HD3 0.07 0.41 0.40 -0.04 3.65 4.49 1l5iA13 THR 82 H 0.05 -0.09 -0.40 -0.55 8.28 7.30 1l5iA13 THR 82 HA 0.02 0.24 0.87 -0.75 4.39 4.76 1l5iA13 THR 82 HB 0.02 0.02 0.04 -0.04 4.32 4.37 1l5iA13 THR 82 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 1l5iA13 ARG 83 H 0.06 0.02 -0.12 -0.55 8.46 7.87 1l5iA13 ARG 83 HA 0.03 0.24 0.91 -0.75 4.34 4.76 1l5iA13 ARG 83 HB2 0.06 0.03 -0.13 -0.04 1.90 1.82 1l5iA13 ARG 83 HB3 0.10 -0.05 0.03 -0.04 1.80 1.84 1l5iA13 ARG 83 HG2 0.05 0.00 -0.18 -0.04 1.67 1.49 1l5iA13 ARG 83 HG3 0.03 -0.10 0.06 -0.04 1.67 1.62 1l5iA13 ARG 83 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.18 1l5iA13 ARG 83 HD3 0.04 0.02 -0.04 -0.04 3.22 3.20 1l5iA13 SER 84 H 0.01 0.16 0.06 -0.55 8.46 8.14 1l5iA13 SER 84 HA 0.01 0.19 0.50 -0.75 4.49 4.43 1l5iA13 SER 84 HB2 -0.01 -0.02 0.17 -0.04 3.95 4.04 1l5iA13 SER 84 HB3 -0.04 0.01 0.24 -0.04 3.93 4.09 1l5iA13 ALA 85 H -0.04 0.67 -0.26 -0.55 8.40 8.22 1l5iA13 ALA 85 HA -0.12 0.18 0.95 -0.75 4.34 4.59 1l5iA13 ALA 85 HB3 -0.09 0.02 -0.02 -0.04 1.41 1.29 1l5iA13 HIS 86 H -0.14 0.18 0.16 -0.55 8.41 8.06 1l5iA13 HIS 86 HA -0.49 0.11 0.98 -0.75 4.63 4.48 1l5iA13 HIS 86 HB2 -0.12 -0.02 0.06 -0.04 3.26 3.14 1l5iA13 HIS 86 HB3 -0.10 0.08 -0.07 -0.04 3.20 3.07 1l5iA13 HIS 86 HD2 -0.05 0.01 -0.08 -0.04 6.97 6.81 1l5iA13 HIS 86 HE1 -0.06 0.01 -0.13 -0.04 7.75 7.53 1l5iA13 PHE 87 H -0.09 0.76 0.38 -0.55 8.34 8.84 1l5iA13 PHE 87 HA 0.12 0.13 0.97 -0.75 4.62 5.09 1l5iA13 PHE 87 HB2 0.16 0.07 0.08 -0.04 3.15 3.42 1l5iA13 PHE 87 HB3 0.16 -0.02 -0.02 -0.04 3.06 3.13 1l5iA13 PHE 87 HD2 0.06 0.09 -0.25 -0.04 7.28 7.14 1l5iA13 PHE 87 HE2 0.03 -0.02 -0.19 -0.04 7.38 7.15 1l5iA13 PHE 87 HZ 0.03 -0.06 -0.08 -0.04 7.32 7.17 1l5iA13 HIS 88 H 0.25 0.18 0.10 -0.55 8.41 8.40 1l5iA13 HIS 88 HA 0.08 0.23 1.02 -0.75 4.63 5.20 1l5iA13 HIS 88 HB2 0.05 0.00 -0.02 -0.04 3.26 3.26 1l5iA13 HIS 88 HB3 0.05 -0.05 0.15 -0.04 3.20 3.30 1l5iA13 HIS 88 HD2 -0.01 -0.05 0.01 -0.04 6.97 6.88 1l5iA13 HIS 88 HE1 -0.04 -0.11 0.06 -0.04 7.75 7.62 1l5iA13 PRO 89 HA -0.27 0.26 0.67 -0.51 4.44 4.59 1l5iA13 PRO 89 HB2 -0.59 -0.08 -0.10 -0.04 2.28 1.46 1l5iA13 PRO 89 HB3 -1.67 -0.03 -0.18 -0.04 2.02 0.11 1l5iA13 PRO 89 HG2 -0.03 -0.02 -0.03 -0.04 2.03 1.91 1l5iA13 PRO 89 HG3 -0.01 0.03 0.01 -0.04 2.03 2.01 1l5iA13 PRO 89 HD2 0.23 0.03 0.05 -0.04 3.68 3.96 1l5iA13 PRO 89 HD3 0.20 0.23 0.04 -0.04 3.65 4.08 1l5iA13 ASN 90 H -0.18 0.43 0.40 -0.55 8.53 8.62 1l5iA13 ASN 90 HA -0.05 0.13 0.72 -0.75 4.76 4.80 1l5iA13 ASN 90 HB2 -0.07 0.04 0.20 -0.04 2.88 3.01 1l5iA13 ASN 90 HB3 0.00 -0.03 0.07 -0.04 2.79 2.79 1l5iA13 ASN 90 HD21 -0.16 0.06 0.00 -0.04 7.03 6.89 1l5iA13 ASN 90 HD22 -0.06 -0.02 0.02 -0.04 7.74 7.65 1l5iA13 ILE 91 H 0.17 0.15 0.19 -0.55 8.25 8.21 1l5iA13 ILE 91 HA 0.07 0.16 0.72 -0.75 4.18 4.37 1l5iA13 ILE 91 HB 0.53 -0.02 0.11 -0.04 1.89 2.47 1l5iA13 ILE 91 HG12 0.22 0.01 -0.11 -0.04 1.49 1.57 1l5iA13 ILE 91 HG13 0.25 0.11 -0.07 -0.04 1.21 1.47 1l5iA13 ILE 91 HG23 0.50 0.00 -0.14 -0.04 0.93 1.25 1l5iA13 ILE 91 HD13 0.50 -0.04 -0.04 -0.04 0.88 1.26 1l5iA13 GLN 92 H 0.23 0.31 0.27 -0.55 8.47 8.74 1l5iA13 GLN 92 HA 0.13 0.15 0.92 -0.75 4.36 4.81 1l5iA13 GLN 92 HB2 0.08 0.04 -0.07 -0.04 2.15 2.16 1l5iA13 GLN 92 HB3 0.16 0.19 0.10 -0.04 2.02 2.43 1l5iA13 GLN 92 HG2 0.12 -0.09 -0.28 -0.04 2.40 2.10 1l5iA13 GLN 92 HG3 0.04 0.05 -0.28 -0.04 2.39 2.16 1l5iA13 GLN 92 HE21 -0.14 -0.04 -0.16 -0.04 6.97 6.59 1l5iA13 GLN 92 HE22 -0.13 -0.01 -0.07 -0.04 7.69 7.43 1l5iA13 GLY 93 H -0.01 0.18 0.11 -0.55 8.43 8.17 1l5iA13 GLY 93 HA2 -0.50 0.24 0.82 -0.51 4.01 4.06 1l5iA13 GLY 93 HA3 -0.25 -0.01 0.27 -0.51 4.01 3.51 1l5iA13 ALA 94 H -0.00 0.69 0.21 -0.55 8.40 8.76 1l5iA13 ALA 94 HA 0.07 0.03 0.64 -0.75 4.34 4.32 1l5iA13 ALA 94 HB3 0.37 -0.01 -0.07 -0.04 1.41 1.66 1l5iA13 LYS 95 H 0.02 0.13 0.13 -0.55 8.42 8.15 1l5iA13 LYS 95 HA 0.01 0.07 0.45 -0.75 4.32 4.10 1l5iA13 LYS 95 HB2 -0.00 0.07 0.18 -0.04 1.87 2.08 1l5iA13 LYS 95 HB3 0.01 0.04 0.24 -0.04 1.79 2.04 1l5iA13 LYS 95 HG2 0.01 -0.05 0.17 -0.04 1.46 1.55 1l5iA13 LYS 95 HG3 -0.00 0.06 0.10 -0.04 1.46 1.58 1l5iA13 LYS 95 HD2 -0.00 0.03 0.10 -0.04 1.69 1.78 1l5iA13 LYS 95 HD3 0.01 -0.03 0.11 -0.04 1.68 1.73 1l5iA13 LYS 95 HE2 -0.00 0.00 0.05 -0.04 2.99 3.01 1l5iA13 LYS 95 HE3 -0.00 -0.00 0.06 -0.04 2.99 3.01 1l5iA13 SER 96 H 0.03 0.12 0.18 -0.55 8.46 8.24 1l5iA13 SER 96 HA 0.06 0.18 0.76 -0.75 4.49 4.74 1l5iA13 SER 96 HB2 0.04 -0.03 0.07 -0.04 3.95 3.99 1l5iA13 SER 96 HB3 0.03 0.04 0.10 -0.04 3.93 4.06 1l5iA13 SER 97 H 0.07 0.18 0.11 -0.55 8.46 8.27 1l5iA13 SER 97 HA 0.03 0.02 0.37 -0.75 4.49 4.16 1l5iA13 SER 97 HB2 0.05 0.09 -0.44 -0.04 3.95 3.61 1l5iA13 SER 97 HB3 0.03 -0.24 -0.01 -0.04 3.93 3.68 1l5iA13 SER 98 H 0.03 0.24 0.16 -0.55 8.46 8.34 1l5iA13 SER 98 HA 0.02 0.17 0.62 -0.75 4.49 4.55 1l5iA13 SER 98 HB2 -0.00 0.08 0.02 -0.04 3.95 4.01 1l5iA13 SER 98 HB3 -0.02 0.04 0.12 -0.04 3.93 4.03 1l5iA13 ASP 99 H 0.03 0.09 -0.34 -0.55 8.40 7.63 1l5iA13 ASP 99 HA 0.02 0.07 0.26 -0.75 4.63 4.23 1l5iA13 ASP 99 HB2 0.01 0.02 0.04 -0.04 2.71 2.73 1l5iA13 ASP 99 HB3 0.03 0.05 -0.11 -0.04 2.70 2.63 1l5iA13 VAL 100 H 0.09 0.15 -0.83 -0.55 8.24 7.10 1l5iA13 VAL 100 HA 0.29 0.11 0.37 -0.75 4.13 4.15 1l5iA13 VAL 100 HB 0.24 0.05 -0.06 -0.04 2.12 2.30 1l5iA13 VAL 100 HG13 0.34 0.00 -0.09 -0.04 0.97 1.18 1l5iA13 VAL 100 HG23 -0.01 -0.03 -0.03 -0.04 0.95 0.83 1l5iA13 LYS 101 H -0.11 0.27 -0.01 -0.55 8.42 8.01 1l5iA13 LYS 101 HA -0.41 0.06 0.35 -0.75 4.32 3.57 1l5iA13 LYS 101 HB2 -0.24 -0.08 0.11 -0.04 1.87 1.62 1l5iA13 LYS 101 HB3 -0.11 0.02 0.07 -0.04 1.79 1.73 1l5iA13 LYS 101 HG2 -0.29 0.01 -0.01 -0.04 1.46 1.13 1l5iA13 LYS 101 HG3 -0.16 0.02 -0.06 -0.04 1.46 1.22 1l5iA13 LYS 101 HD2 -0.08 -0.02 -0.29 -0.04 1.69 1.25 1l5iA13 LYS 101 HD3 -0.12 -0.03 -0.20 -0.04 1.68 1.28 1l5iA13 LYS 101 HE2 -0.09 0.03 -0.07 -0.04 2.99 2.82 1l5iA13 LYS 101 HE3 -0.08 0.04 -0.08 -0.04 2.99 2.83 1l5iA13 SER 102 H -0.02 0.30 -0.31 -0.55 8.46 7.89 1l5iA13 SER 102 HA -0.01 0.05 0.31 -0.75 4.49 4.08 1l5iA13 SER 102 HB2 0.03 0.03 0.07 -0.04 3.95 4.05 1l5iA13 SER 102 HB3 0.04 0.06 -0.09 -0.04 3.93 3.90 1l5iA13 TYR 103 H 0.17 0.41 -0.21 -0.55 8.29 8.12 1l5iA13 TYR 103 HA 0.03 0.05 0.38 -0.75 4.56 4.27 1l5iA13 TYR 103 HB2 0.06 -0.04 0.06 -0.04 3.06 3.11 1l5iA13 TYR 103 HB3 0.08 0.10 0.15 -0.04 2.98 3.27 1l5iA13 TYR 103 HD2 0.13 -0.01 -0.03 -0.04 7.15 7.20 1l5iA13 TYR 103 HE2 0.10 0.00 -0.14 -0.04 6.85 6.77 1l5iA13 ILE 104 H -0.07 0.48 -0.29 -0.55 8.25 7.83 1l5iA13 ILE 104 HA -0.29 0.04 0.34 -0.75 4.18 3.51 1l5iA13 ILE 104 HB -0.29 0.03 0.10 -0.04 1.89 1.69 1l5iA13 ILE 104 HG12 0.09 -0.03 -0.09 -0.04 1.49 1.43 1l5iA13 ILE 104 HG13 -0.08 0.13 -0.05 -0.04 1.21 1.17 1l5iA13 ILE 104 HG23 -0.16 -0.02 -0.14 -0.04 0.93 0.56 1l5iA13 ILE 104 HD13 -0.65 -0.06 -0.26 -0.04 0.88 -0.14 1l5iA13 ASP 105 H -0.08 0.51 -0.26 -0.55 8.40 8.02 1l5iA13 ASP 105 HA -0.06 0.00 0.41 -0.75 4.63 4.23 1l5iA13 ASP 105 HB2 -0.04 0.11 0.16 -0.04 2.71 2.90 1l5iA13 ASP 105 HB3 -0.02 -0.05 -0.04 -0.04 2.70 2.55 1l5iA13 LYS 106 H -0.02 0.22 -0.62 -0.55 8.42 7.44 1l5iA13 LYS 106 HA 0.02 0.02 0.49 -0.75 4.32 4.09 1l5iA13 LYS 106 HB2 0.12 0.08 0.21 -0.04 1.87 2.24 1l5iA13 LYS 106 HB3 0.10 -0.05 0.15 -0.04 1.79 1.95 1l5iA13 LYS 106 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.45 1l5iA13 LYS 106 HG3 0.06 0.06 -0.03 -0.04 1.46 1.51 1l5iA13 LYS 106 HD2 0.13 -0.04 -0.03 -0.04 1.69 1.70 1l5iA13 LYS 106 HD3 0.09 0.01 -0.01 -0.04 1.68 1.72 1l5iA13 LYS 106 HE2 0.04 0.00 -0.05 -0.04 2.99 2.95 1l5iA13 LYS 106 HE3 0.05 -0.06 -0.06 -0.04 2.99 2.89 1l5iA13 ASP 107 H -0.01 0.54 0.06 -0.55 8.40 8.44 1l5iA13 ASP 107 HA -0.02 0.12 0.44 -0.75 4.63 4.41 1l5iA13 ASP 107 HB2 -0.00 -0.19 0.10 -0.04 2.71 2.57 1l5iA13 ASP 107 HB3 -0.01 0.10 0.03 -0.04 2.70 2.78 1l5iA13 GLY 108 H 0.00 -0.02 0.03 -0.55 8.43 7.89 1l5iA13 GLY 108 HA2 0.01 -0.04 0.32 -0.51 4.01 3.80 1l5iA13 GLY 108 HA3 0.02 0.22 0.74 -0.51 4.01 4.48 1l5iA13 ASP 109 H 0.01 0.06 0.19 -0.55 8.40 8.11 1l5iA13 ASP 109 HA 0.00 0.01 0.42 -0.75 4.63 4.30 1l5iA13 ASP 109 HB2 0.01 0.18 0.57 -0.04 2.71 3.43 1l5iA13 ASP 109 HB3 0.00 -0.06 0.20 -0.04 2.70 2.80 1l5iA13 VAL 110 H 0.00 0.13 0.23 -0.55 8.24 8.05 1l5iA13 VAL 110 HA 0.00 0.17 0.88 -0.75 4.13 4.43 1l5iA13 VAL 110 HB 0.01 0.08 0.06 -0.04 2.12 2.23 1l5iA13 VAL 110 HG13 -0.00 0.04 -0.26 -0.04 0.97 0.71 1l5iA13 VAL 110 HG23 -0.02 0.04 -0.24 -0.04 0.95 0.68 1l5iA13 LEU 111 H -0.01 0.58 0.30 -0.55 8.37 8.70 1l5iA13 LEU 111 HA -0.00 0.14 0.99 -0.75 4.35 4.73 1l5iA13 LEU 111 HB2 -0.01 -0.09 -0.00 -0.04 1.64 1.50 1l5iA13 LEU 111 HB3 -0.01 -0.00 0.14 -0.04 1.64 1.72 1l5iA13 LEU 111 HG 0.02 0.01 0.01 -0.04 1.64 1.64 1l5iA13 LEU 111 HD13 0.00 -0.00 -0.12 -0.04 0.93 0.77 1l5iA13 LEU 111 HD23 0.07 0.03 -0.26 -0.04 0.89 0.68 1l5iA13 GLU 112 H -0.01 0.19 0.20 -0.55 8.60 8.44 1l5iA13 GLU 112 HA -0.14 0.32 1.14 -0.75 4.29 4.86 1l5iA13 GLU 112 HB2 0.00 -0.05 0.13 -0.04 2.09 2.14 1l5iA13 GLU 112 HB3 0.00 0.08 0.04 -0.04 1.99 2.07 1l5iA13 GLU 112 HG2 0.13 0.06 -0.00 -0.04 2.34 2.48 1l5iA13 GLU 112 HG3 -0.01 -0.07 -0.33 -0.04 2.34 1.89 1l5iA13 TRP 113 H -0.30 0.58 0.39 -0.55 7.97 8.09 1l5iA13 TRP 113 HA -0.12 0.12 0.89 -0.75 4.62 4.76 1l5iA13 TRP 113 HB2 -0.14 -0.02 -0.22 -0.04 3.23 2.82 1l5iA13 TRP 113 HB3 -0.19 -0.02 -0.01 -0.04 3.23 2.97 1l5iA13 TRP 113 HD1 -0.06 -0.02 -0.01 -0.04 7.22 7.09 1l5iA13 TRP 113 HE1 -0.03 -0.01 0.00 -0.04 10.20 10.12 1l5iA13 TRP 113 HE3 -0.11 -0.01 -0.67 -0.04 7.59 6.76 1l5iA13 TRP 113 HZ2 -0.02 -0.01 0.01 -0.04 7.44 7.38 1l5iA13 TRP 113 HZ3 -0.03 0.21 0.01 -0.04 7.13 7.28 1l5iA13 TRP 113 HH2 -0.01 0.00 0.03 -0.04 7.19 7.17 1l5iA13 GLY 114 H -1.11 0.07 0.16 -0.55 8.43 7.00 1l5iA13 GLY 114 HA2 -0.43 0.00 0.39 -0.51 4.01 3.46 1l5iA13 GLY 114 HA3 0.33 0.46 0.58 -0.51 4.01 4.88 1l5iA13 THR 115 H 0.17 0.26 0.06 -0.55 8.28 8.22 1l5iA13 THR 115 HA 0.37 0.15 0.92 -0.75 4.39 5.08 1l5iA13 THR 115 HB 0.05 -0.02 0.06 -0.04 4.32 4.37 1l5iA13 THR 115 HG23 0.03 -0.00 -0.10 -0.04 1.22 1.11 1l5iA13 PHE 116 H -0.25 0.15 0.09 -0.55 8.34 7.78 1l5iA13 PHE 116 HA -0.06 0.08 0.54 -0.75 4.62 4.43 1l5iA13 PHE 116 HB2 -1.81 0.05 0.02 -0.04 3.15 1.36 1l5iA13 PHE 116 HB3 -0.54 0.00 -0.05 -0.04 3.06 2.43 1l5iA13 PHE 116 HD2 -0.18 0.00 -0.39 -0.04 7.28 6.67 1l5iA13 PHE 116 HE2 0.02 0.03 -0.15 -0.04 7.38 7.24 1l5iA13 PHE 116 HZ 0.04 -0.01 -0.08 -0.04 7.32 7.22 1l5iA13 GLN 117 H -0.33 0.16 0.07 -0.55 8.47 7.82 1l5iA13 GLN 117 HA 0.07 0.23 0.89 -0.75 4.36 4.79 1l5iA13 GLN 117 HB2 -0.02 -0.03 0.15 -0.04 2.15 2.21 1l5iA13 GLN 117 HB3 0.02 0.05 -0.01 -0.04 2.02 2.04 1l5iA13 GLN 117 HG2 -0.10 -0.04 0.02 -0.04 2.40 2.24 1l5iA13 GLN 117 HG3 -0.02 0.02 -0.01 -0.04 2.39 2.34 1l5iA13 GLN 117 HE21 0.01 0.23 -0.05 -0.04 6.97 7.13 1l5iA13 GLN 117 HE22 0.03 -0.07 -0.23 -0.04 7.69 7.39 1l5iA13 ILE 118 H 0.10 0.29 -0.00 -0.55 8.25 8.09 1l5iA13 ILE 118 HA 0.16 -0.03 0.63 -0.75 4.18 4.18 1l5iA13 ILE 118 HB 0.00 0.07 0.09 -0.04 1.89 2.02 1l5iA13 ILE 118 HG12 -0.17 0.02 -0.07 -0.04 1.49 1.23 1l5iA13 ILE 118 HG13 -0.18 -0.07 -0.15 -0.04 1.21 0.77 1l5iA13 ILE 118 HG23 -0.02 0.00 -0.27 -0.04 0.93 0.61 1l5iA13 ILE 118 HD13 -0.05 0.00 -0.18 -0.04 0.88 0.61 1l5iA13 ASP 119 H 0.09 0.04 0.18 -0.55 8.40 8.17 1l5iA13 ASP 119 HA 0.04 0.18 0.61 -0.75 4.63 4.71 1l5iA13 ASP 119 HB2 0.05 -0.17 0.16 -0.04 2.71 2.71 1l5iA13 ASP 119 HB3 0.04 0.02 0.01 -0.04 2.70 2.73 1l5iA13 GLY 120 H 0.04 -0.09 0.07 -0.55 8.43 7.90 1l5iA13 GLY 120 HA2 0.02 0.09 0.29 -0.51 4.01 3.90 1l5iA13 GLY 120 HA3 0.02 -0.11 0.33 -0.51 4.01 3.74 1l5iA13 ARG 121 H 0.00 0.04 0.03 -0.55 8.46 7.98 1l5iA13 ARG 121 HA -0.00 0.30 0.45 -0.75 4.34 4.34 1l5iA13 ARG 121 HB2 -0.00 -0.05 0.09 -0.04 1.90 1.90 1l5iA13 ARG 121 HB3 -0.00 0.02 0.05 -0.04 1.80 1.83 1l5iA13 ARG 121 HG2 -0.00 0.03 0.01 -0.04 1.67 1.67 1l5iA13 ARG 121 HG3 0.00 0.08 -0.04 -0.04 1.67 1.66 1l5iA13 ARG 121 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 1l5iA13 ARG 121 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14