============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 9 0.900 7.564 39.929 129.834 -99.200 -91.000 HIS 66 0.900 25.587 39.142 115.005 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i9bW1 ARG 8 HA -0.00 0.01 0.20 -0.75 4.34 3.80 3i9bW1 ARG 8 HB2 -0.00 0.02 0.05 -0.04 1.90 1.93 3i9bW1 ARG 8 HB3 -0.00 -0.07 0.06 -0.04 1.80 1.75 3i9bW1 ARG 8 HG2 -0.01 0.02 -0.38 -0.04 1.67 1.26 3i9bW1 ARG 8 HG3 -0.00 0.01 -0.02 -0.04 1.67 1.62 3i9bW1 ARG 8 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3i9bW1 ARG 8 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 3i9bW1 ASN 9 H -0.00 0.04 0.12 -0.55 8.53 8.14 3i9bW1 ASN 9 HA -0.01 0.31 1.18 -0.75 4.76 5.49 3i9bW1 ASN 9 HB2 -0.01 -0.05 0.08 -0.04 2.88 2.86 3i9bW1 ASN 9 HB3 -0.01 0.01 0.02 -0.04 2.79 2.77 3i9bW1 ASN 9 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.94 3i9bW1 ASN 9 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.62 3i9bW1 LEU 10 H -0.00 0.03 0.09 -0.55 8.37 7.94 3i9bW1 LEU 10 HA -0.00 0.00 0.41 -0.75 4.35 4.01 3i9bW1 LEU 10 HB2 -0.00 0.04 -0.21 -0.04 1.64 1.42 3i9bW1 LEU 10 HB3 -0.00 0.44 0.35 -0.04 1.64 2.38 3i9bW1 LEU 10 HG 0.00 0.06 -0.04 -0.04 1.64 1.62 3i9bW1 LEU 10 HD13 0.00 -0.05 -0.26 -0.04 0.93 0.58 3i9bW1 LEU 10 HD23 0.00 -0.15 0.06 -0.04 0.89 0.76 3i9bW1 SER 11 H 0.00 0.21 0.12 -0.55 8.46 8.24 3i9bW1 SER 11 HA 0.00 0.05 0.56 -0.75 4.49 4.35 3i9bW1 SER 11 HB2 0.01 0.08 0.22 -0.04 3.95 4.21 3i9bW1 SER 11 HB3 0.01 -0.01 0.24 -0.04 3.93 4.13 3i9bW1 ALA 12 H 0.01 0.71 -0.12 -0.55 8.40 8.45 3i9bW1 ALA 12 HA 0.02 0.16 0.77 -0.75 4.34 4.53 3i9bW1 ALA 12 HB3 0.01 0.05 0.06 -0.04 1.41 1.50 3i9bW1 LEU 13 H 0.01 0.12 0.01 -0.55 8.37 7.96 3i9bW1 LEU 13 HA 0.02 0.16 0.53 -0.75 4.35 4.30 3i9bW1 LEU 13 HB2 0.01 -0.03 0.04 -0.04 1.64 1.61 3i9bW1 LEU 13 HB3 -0.01 0.04 0.05 -0.04 1.64 1.68 3i9bW1 LEU 13 HG -0.01 0.20 0.16 -0.04 1.64 1.95 3i9bW1 LEU 13 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 3i9bW1 LEU 13 HD23 -0.04 0.01 0.01 -0.04 0.89 0.84 3i9bW1 LYS 14 H 0.02 0.15 -0.24 -0.55 8.42 7.79 3i9bW1 LYS 14 HA 0.04 0.08 0.41 -0.75 4.32 4.09 3i9bW1 LYS 14 HB2 0.02 0.04 0.06 -0.04 1.87 1.95 3i9bW1 LYS 14 HB3 0.02 0.00 0.07 -0.04 1.79 1.84 3i9bW1 LYS 14 HG2 0.01 0.18 0.03 -0.04 1.46 1.64 3i9bW1 LYS 14 HG3 0.02 0.03 -0.36 -0.04 1.46 1.11 3i9bW1 LYS 14 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 3i9bW1 LYS 14 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.55 3i9bW1 LYS 14 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 3i9bW1 LYS 14 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 3i9bW1 ARG 15 H 0.04 0.08 -0.60 -0.55 8.46 7.42 3i9bW1 ARG 15 HA 0.02 0.06 0.34 -0.75 4.34 4.00 3i9bW1 ARG 15 HB2 0.04 0.26 0.15 -0.04 1.90 2.31 3i9bW1 ARG 15 HB3 0.03 0.03 -0.02 -0.04 1.80 1.81 3i9bW1 ARG 15 HG2 0.02 -0.03 0.06 -0.04 1.67 1.68 3i9bW1 ARG 15 HG3 0.02 0.03 0.06 -0.04 1.67 1.74 3i9bW1 ARG 15 HD2 0.01 0.01 0.06 -0.04 3.22 3.26 3i9bW1 ARG 15 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 3i9bW1 HIS 16 H 0.13 0.20 -0.43 -0.55 8.41 7.76 3i9bW1 HIS 16 HA 0.00 0.04 0.41 -0.75 4.63 4.32 3i9bW1 HIS 16 HB2 0.00 0.02 0.16 -0.04 3.26 3.40 3i9bW1 HIS 16 HB3 0.00 0.17 0.23 -0.04 3.20 3.55 3i9bW1 HIS 16 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 3i9bW1 HIS 16 HE1 0.00 0.00 -0.04 -0.04 7.75 7.67 3i9bW1 ARG 17 H 0.14 0.58 0.08 -0.55 8.46 8.71 3i9bW1 ARG 17 HA 0.09 0.01 0.37 -0.75 4.34 4.06 3i9bW1 ARG 17 HB2 0.04 0.04 0.16 -0.04 1.90 2.10 3i9bW1 ARG 17 HB3 0.04 -0.01 0.03 -0.04 1.80 1.82 3i9bW1 ARG 17 HG2 0.09 -0.01 0.05 -0.04 1.67 1.76 3i9bW1 ARG 17 HG3 0.06 0.10 -0.03 -0.04 1.67 1.76 3i9bW1 ARG 17 HD2 0.03 0.02 0.00 -0.04 3.22 3.23 3i9bW1 ARG 17 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 3i9bW1 GLN 18 H 0.02 0.70 -0.29 -0.55 8.47 8.35 3i9bW1 GLN 18 HA -0.00 -0.01 0.40 -0.75 4.36 4.00 3i9bW1 GLN 18 HB2 -0.00 0.15 0.13 -0.04 2.15 2.39 3i9bW1 GLN 18 HB3 -0.00 -0.05 0.01 -0.04 2.02 1.93 3i9bW1 GLN 18 HG2 0.01 -0.06 0.01 -0.04 2.40 2.31 3i9bW1 GLN 18 HG3 0.01 0.31 0.06 -0.04 2.39 2.72 3i9bW1 GLN 18 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.90 3i9bW1 GLN 18 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 3i9bW1 SER 19 H -0.05 0.55 -0.03 -0.55 8.46 8.40 3i9bW1 SER 19 HA -0.05 -0.02 0.42 -0.75 4.49 4.09 3i9bW1 SER 19 HB2 -0.10 -0.08 0.10 -0.04 3.95 3.83 3i9bW1 SER 19 HB3 -0.08 0.07 0.20 -0.04 3.93 4.08 3i9bW1 LEU 20 H -0.10 0.50 -0.32 -0.55 8.37 7.90 3i9bW1 LEU 20 HA -0.07 0.00 0.55 -0.75 4.35 4.08 3i9bW1 LEU 20 HB2 -0.03 0.21 0.15 -0.04 1.64 1.92 3i9bW1 LEU 20 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.54 3i9bW1 LEU 20 HG -0.26 0.03 -0.01 -0.04 1.64 1.35 3i9bW1 LEU 20 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.93 3i9bW1 LEU 20 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.81 3i9bW1 LYS 21 H -0.02 0.47 -0.01 -0.55 8.42 8.31 3i9bW1 LYS 21 HA -0.01 0.01 0.45 -0.75 4.32 4.02 3i9bW1 LYS 21 HB2 -0.01 0.16 0.19 -0.04 1.87 2.18 3i9bW1 LYS 21 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.78 3i9bW1 LYS 21 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.44 3i9bW1 LYS 21 HG3 -0.00 0.15 0.09 -0.04 1.46 1.66 3i9bW1 LYS 21 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 3i9bW1 LYS 21 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 3i9bW1 LYS 21 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 3i9bW1 LYS 21 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 3i9bW1 ARG 22 H -0.03 0.34 -0.56 -0.55 8.46 7.66 3i9bW1 ARG 22 HA -0.01 0.02 0.60 -0.75 4.34 4.19 3i9bW1 ARG 22 HB2 -0.03 0.28 0.28 -0.04 1.90 2.38 3i9bW1 ARG 22 HB3 -0.02 -0.04 0.04 -0.04 1.80 1.74 3i9bW1 ARG 22 HG2 -0.01 -0.00 -0.06 -0.04 1.67 1.55 3i9bW1 ARG 22 HG3 -0.02 -0.02 -0.09 -0.04 1.67 1.50 3i9bW1 ARG 22 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 3i9bW1 ARG 22 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.12 3i9bW1 ARG 23 H -0.03 0.75 0.23 -0.55 8.46 8.86 3i9bW1 ARG 23 HA -0.02 -0.01 0.36 -0.75 4.34 3.91 3i9bW1 ARG 23 HB2 -0.04 0.02 0.16 -0.04 1.90 2.00 3i9bW1 ARG 23 HB3 -0.03 0.05 0.21 -0.04 1.80 1.98 3i9bW1 ARG 23 HG2 -0.02 0.01 -0.30 -0.04 1.67 1.32 3i9bW1 ARG 23 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.61 3i9bW1 ARG 23 HD2 -0.03 -0.01 0.00 -0.04 3.22 3.14 3i9bW1 ARG 23 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 3i9bW1 LEU 24 H -0.02 0.52 -0.38 -0.55 8.37 7.95 3i9bW1 LEU 24 HA -0.01 -0.00 0.41 -0.75 4.35 3.99 3i9bW1 LEU 24 HB2 -0.01 0.29 0.16 -0.04 1.64 2.03 3i9bW1 LEU 24 HB3 -0.01 0.04 0.07 -0.04 1.64 1.69 3i9bW1 LEU 24 HG -0.00 -0.02 0.00 -0.04 1.64 1.58 3i9bW1 LEU 24 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 3i9bW1 LEU 24 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 3i9bW1 ARG 25 H -0.01 0.34 -0.17 -0.55 8.46 8.07 3i9bW1 ARG 25 HA -0.01 -0.01 0.46 -0.75 4.34 4.02 3i9bW1 ARG 25 HB2 -0.01 0.24 0.31 -0.04 1.90 2.40 3i9bW1 ARG 25 HB3 -0.01 -0.05 0.36 -0.04 1.80 2.06 3i9bW1 ARG 25 HG2 -0.01 -0.06 -0.14 -0.04 1.67 1.41 3i9bW1 ARG 25 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.66 3i9bW1 ARG 25 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.15 3i9bW1 ARG 25 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 3i9bW1 ASN 26 H -0.01 0.55 0.11 -0.55 8.53 8.63 3i9bW1 ASN 26 HA -0.01 -0.02 0.44 -0.75 4.76 4.42 3i9bW1 ASN 26 HB2 -0.01 -0.04 0.09 -0.04 2.88 2.88 3i9bW1 ASN 26 HB3 -0.01 -0.03 0.11 -0.04 2.79 2.82 3i9bW1 ASN 26 HD21 -0.01 -0.03 -0.14 -0.04 7.03 6.81 3i9bW1 ASN 26 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 3i9bW1 LYS 27 H -0.01 0.46 -0.48 -0.55 8.42 7.83 3i9bW1 LYS 27 HA -0.01 -0.02 0.49 -0.75 4.32 4.03 3i9bW1 LYS 27 HB2 -0.01 0.53 0.27 -0.04 1.87 2.61 3i9bW1 LYS 27 HB3 -0.01 0.06 0.13 -0.04 1.79 1.93 3i9bW1 LYS 27 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.43 3i9bW1 LYS 27 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 3i9bW1 LYS 27 HD2 -0.00 0.04 -0.15 -0.04 1.69 1.53 3i9bW1 LYS 27 HD3 -0.00 -0.13 0.03 -0.04 1.68 1.53 3i9bW1 LYS 27 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 3i9bW1 LYS 27 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 3i9bW1 ALA 28 H -0.01 0.51 -0.09 -0.55 8.40 8.27 3i9bW1 ALA 28 HA -0.01 -0.02 0.37 -0.75 4.34 3.94 3i9bW1 ALA 28 HB3 -0.01 0.07 0.18 -0.04 1.41 1.60 3i9bW1 LYS 29 H -0.01 0.00 -0.18 -0.55 8.42 7.68 3i9bW1 LYS 29 HA -0.01 0.04 0.49 -0.75 4.32 4.09 3i9bW1 LYS 29 HB2 -0.02 0.01 -0.03 -0.04 1.87 1.79 3i9bW1 LYS 29 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 3i9bW1 LYS 29 HG2 -0.01 0.00 0.16 -0.04 1.46 1.57 3i9bW1 LYS 29 HG3 -0.02 -0.02 0.14 -0.04 1.46 1.53 3i9bW1 LYS 29 HD2 -0.02 -0.06 -0.11 -0.04 1.69 1.46 3i9bW1 LYS 29 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 3i9bW1 LYS 29 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.89 3i9bW1 LYS 29 HE3 -0.01 0.17 0.04 -0.04 2.99 3.14 3i9bW1 LYS 30 H -0.01 0.60 -0.10 -0.55 8.42 8.35 3i9bW1 LYS 30 HA -0.01 -0.03 0.40 -0.75 4.32 3.93 3i9bW1 LYS 30 HB2 -0.01 0.20 0.38 -0.04 1.87 2.40 3i9bW1 LYS 30 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.72 3i9bW1 LYS 30 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.42 3i9bW1 LYS 30 HG3 -0.00 -0.00 -0.00 -0.04 1.46 1.41 3i9bW1 LYS 30 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 3i9bW1 LYS 30 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 3i9bW1 LYS 30 HE2 0.00 0.05 -0.01 -0.04 2.99 2.99 3i9bW1 LYS 30 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 3i9bW1 SER 31 H -0.01 0.64 -0.13 -0.55 8.46 8.41 3i9bW1 SER 31 HA -0.00 -0.02 0.61 -0.75 4.49 4.32 3i9bW1 SER 31 HB2 -0.00 -0.08 0.10 -0.04 3.95 3.93 3i9bW1 SER 31 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 3i9bW1 ALA 32 H -0.01 0.38 -0.25 -0.55 8.40 7.98 3i9bW1 ALA 32 HA -0.00 0.00 0.49 -0.75 4.34 4.08 3i9bW1 ALA 32 HB3 -0.01 0.05 0.14 -0.04 1.41 1.55 3i9bW1 ILE 33 H -0.01 0.49 -0.28 -0.55 8.25 7.91 3i9bW1 ILE 33 HA -0.01 0.07 0.44 -0.75 4.18 3.93 3i9bW1 ILE 33 HB -0.01 0.31 0.20 -0.04 1.89 2.35 3i9bW1 ILE 33 HG12 -0.01 0.16 -0.00 -0.04 1.49 1.60 3i9bW1 ILE 33 HG13 -0.01 -0.06 -0.04 -0.04 1.21 1.06 3i9bW1 ILE 33 HG23 -0.00 -0.03 -0.15 -0.04 0.93 0.71 3i9bW1 ILE 33 HD13 -0.01 0.01 -0.33 -0.04 0.88 0.51 3i9bW1 LYS 34 H -0.00 0.27 -0.06 -0.55 8.42 8.08 3i9bW1 LYS 34 HA -0.00 0.05 0.45 -0.75 4.32 4.07 3i9bW1 LYS 34 HB2 -0.00 0.05 0.22 -0.04 1.87 2.11 3i9bW1 LYS 34 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.77 3i9bW1 LYS 34 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.45 3i9bW1 LYS 34 HG3 -0.00 0.25 0.19 -0.04 1.46 1.86 3i9bW1 LYS 34 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 3i9bW1 LYS 34 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 3i9bW1 LYS 34 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3i9bW1 LYS 34 HE3 -0.00 0.07 -0.12 -0.04 2.99 2.90 3i9bW1 THR 35 H -0.00 0.57 0.03 -0.55 8.28 8.33 3i9bW1 THR 35 HA -0.00 -0.01 0.40 -0.75 4.39 4.02 3i9bW1 THR 35 HB -0.00 -0.03 0.13 -0.04 4.32 4.37 3i9bW1 THR 35 HG23 -0.00 0.04 0.09 -0.04 1.22 1.30 3i9bW1 LEU 36 H -0.00 0.17 -0.93 -0.55 8.37 7.06 3i9bW1 LEU 36 HA -0.00 0.07 0.62 -0.75 4.35 4.28 3i9bW1 LEU 36 HB2 -0.00 0.42 0.14 -0.04 1.64 2.15 3i9bW1 LEU 36 HB3 -0.00 0.06 0.03 -0.04 1.64 1.68 3i9bW1 LEU 36 HG -0.00 0.04 -0.07 -0.04 1.64 1.57 3i9bW1 LEU 36 HD13 -0.00 -0.04 -0.09 -0.04 0.93 0.76 3i9bW1 LEU 36 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 3i9bW1 SER 37 H -0.00 0.46 0.06 -0.55 8.46 8.43 3i9bW1 SER 37 HA -0.00 -0.01 0.48 -0.75 4.49 4.21 3i9bW1 SER 37 HB2 -0.00 0.03 0.24 -0.04 3.95 4.17 3i9bW1 SER 37 HB3 -0.00 -0.08 0.05 -0.04 3.93 3.86 3i9bW1 LYS 38 H -0.00 0.79 0.04 -0.55 8.42 8.69 3i9bW1 LYS 38 HA -0.00 0.05 0.40 -0.75 4.32 4.01 3i9bW1 LYS 38 HB2 -0.00 -0.04 0.12 -0.04 1.87 1.90 3i9bW1 LYS 38 HB3 -0.00 -0.00 -0.06 -0.04 1.79 1.68 3i9bW1 LYS 38 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.39 3i9bW1 LYS 38 HG3 -0.00 0.10 -0.01 -0.04 1.46 1.51 3i9bW1 LYS 38 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.58 3i9bW1 LYS 38 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.54 3i9bW1 LYS 38 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.90 3i9bW1 LYS 38 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 3i9bW1 LYS 39 H -0.00 0.30 -0.18 -0.55 8.42 7.98 3i9bW1 LYS 39 HA -0.00 -0.03 0.31 -0.75 4.32 3.85 3i9bW1 LYS 39 HB2 -0.00 0.09 0.19 -0.04 1.87 2.11 3i9bW1 LYS 39 HB3 -0.00 0.08 0.11 -0.04 1.79 1.94 3i9bW1 LYS 39 HG2 -0.00 -0.00 -0.15 -0.04 1.46 1.27 3i9bW1 LYS 39 HG3 -0.00 -0.07 0.06 -0.04 1.46 1.41 3i9bW1 LYS 39 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 3i9bW1 LYS 39 HD3 -0.00 0.07 0.05 -0.04 1.68 1.76 3i9bW1 LYS 39 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 3i9bW1 LYS 39 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.92 3i9bW1 ALA 40 H -0.00 0.29 -0.83 -0.55 8.40 7.31 3i9bW1 ALA 40 HA -0.00 0.05 0.52 -0.75 4.34 4.15 3i9bW1 ALA 40 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 3i9bW1 ILE 41 H -0.00 0.48 0.15 -0.55 8.25 8.33 3i9bW1 ILE 41 HA -0.00 -0.08 0.30 -0.75 4.18 3.64 3i9bW1 ILE 41 HB -0.00 -0.04 0.07 -0.04 1.89 1.88 3i9bW1 ILE 41 HG12 -0.00 0.47 0.39 -0.04 1.49 2.31 3i9bW1 ILE 41 HG13 -0.00 0.01 -0.04 -0.04 1.21 1.14 3i9bW1 ILE 41 HG23 -0.00 -0.02 0.15 -0.04 0.93 1.01 3i9bW1 ILE 41 HD13 -0.00 -0.05 -0.04 -0.04 0.88 0.75 3i9bW1 GLN 42 H -0.00 0.41 -0.93 -0.55 8.47 7.40 3i9bW1 GLN 42 HA -0.00 0.06 0.53 -0.75 4.36 4.19 3i9bW1 GLN 42 HB2 -0.00 0.01 -0.08 -0.04 2.15 2.03 3i9bW1 GLN 42 HB3 -0.00 0.11 0.06 -0.04 2.02 2.15 3i9bW1 GLN 42 HG2 -0.00 -0.03 -0.06 -0.04 2.40 2.27 3i9bW1 GLN 42 HG3 -0.00 -0.01 -0.17 -0.04 2.39 2.17 3i9bW1 GLN 42 HE21 -0.00 0.02 -0.06 -0.04 6.97 6.90 3i9bW1 GLN 42 HE22 -0.00 -0.01 -0.21 -0.04 7.69 7.43 3i9bW1 LEU 43 H -0.00 0.52 0.13 -0.55 8.37 8.47 3i9bW1 LEU 43 HA -0.00 0.02 0.29 -0.75 4.35 3.91 3i9bW1 LEU 43 HB2 -0.00 0.02 0.01 -0.04 1.64 1.63 3i9bW1 LEU 43 HB3 -0.00 -0.12 0.01 -0.04 1.64 1.49 3i9bW1 LEU 43 HG -0.00 0.48 0.30 -0.04 1.64 2.37 3i9bW1 LEU 43 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 3i9bW1 LEU 43 HD23 -0.00 -0.04 0.02 -0.04 0.89 0.83 3i9bW1 ALA 44 H -0.00 0.28 -0.98 -0.55 8.40 7.16 3i9bW1 ALA 44 HA -0.00 -0.12 0.39 -0.75 4.34 3.86 3i9bW1 ALA 44 HB3 -0.00 0.09 -0.03 -0.04 1.41 1.42 3i9bW1 GLN 45 H -0.00 0.50 -0.01 -0.55 8.47 8.41 3i9bW1 GLN 45 HA -0.00 0.11 0.49 -0.75 4.36 4.20 3i9bW1 GLN 45 HB2 -0.00 -0.02 0.16 -0.04 2.15 2.25 3i9bW1 GLN 45 HB3 -0.00 0.10 0.15 -0.04 2.02 2.23 3i9bW1 GLN 45 HG2 -0.00 0.04 0.20 -0.04 2.40 2.59 3i9bW1 GLN 45 HG3 -0.00 -0.05 0.08 -0.04 2.39 2.38 3i9bW1 GLN 45 HE21 -0.00 -0.06 -0.04 -0.04 6.97 6.83 3i9bW1 GLN 45 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.67 3i9bW1 GLU 46 H -0.00 0.05 -0.83 -0.55 8.60 7.27 3i9bW1 GLU 46 HA -0.00 0.12 0.71 -0.75 4.29 4.36 3i9bW1 GLU 46 HB2 -0.00 -0.04 -0.07 -0.04 2.09 1.94 3i9bW1 GLU 46 HB3 -0.00 0.03 -0.00 -0.04 1.99 1.97 3i9bW1 GLU 46 HG2 -0.00 0.09 -0.28 -0.04 2.34 2.11 3i9bW1 GLU 46 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 3i9bW1 GLY 47 H -0.00 0.24 -0.10 -0.55 8.43 8.02 3i9bW1 GLY 47 HA2 -0.00 -0.07 0.41 -0.51 4.01 3.84 3i9bW1 GLY 47 HA3 -0.00 0.16 0.75 -0.51 4.01 4.41 3i9bW1 LYS 48 H -0.00 0.13 0.03 -0.55 8.42 8.03 3i9bW1 LYS 48 HA -0.00 0.18 0.61 -0.75 4.32 4.36 3i9bW1 LYS 48 HB2 -0.00 0.04 -0.04 -0.04 1.87 1.83 3i9bW1 LYS 48 HB3 -0.00 -0.16 0.12 -0.04 1.79 1.71 3i9bW1 LYS 48 HG2 -0.00 0.16 -0.74 -0.04 1.46 0.84 3i9bW1 LYS 48 HG3 -0.00 -0.03 -0.11 -0.04 1.46 1.28 3i9bW1 LYS 48 HD2 -0.00 -0.13 0.03 -0.04 1.69 1.55 3i9bW1 LYS 48 HD3 -0.00 0.08 0.14 -0.04 1.68 1.86 3i9bW1 LYS 48 HE2 -0.00 0.14 -0.05 -0.04 2.99 3.04 3i9bW1 LYS 48 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 3i9bW1 ALA 49 H -0.00 0.26 0.02 -0.55 8.40 8.13 3i9bW1 ALA 49 HA -0.00 0.05 0.37 -0.75 4.34 4.01 3i9bW1 ALA 49 HB3 -0.00 0.02 0.15 -0.04 1.41 1.54 3i9bW1 GLU 50 H -0.00 0.10 -0.27 -0.55 8.60 7.88 3i9bW1 GLU 50 HA -0.00 0.01 0.53 -0.75 4.29 4.08 3i9bW1 GLU 50 HB2 -0.00 0.02 0.14 -0.04 2.09 2.20 3i9bW1 GLU 50 HB3 -0.00 0.02 0.19 -0.04 1.99 2.15 3i9bW1 GLU 50 HG2 -0.00 0.06 0.03 -0.04 2.34 2.39 3i9bW1 GLU 50 HG3 -0.00 0.01 -0.04 -0.04 2.34 2.28 3i9bW1 GLU 51 H -0.00 0.17 0.12 -0.55 8.60 8.34 3i9bW1 GLU 51 HA -0.00 0.03 0.37 -0.75 4.29 3.93 3i9bW1 GLU 51 HB2 -0.00 0.05 0.13 -0.04 2.09 2.22 3i9bW1 GLU 51 HB3 -0.00 -0.01 0.12 -0.04 1.99 2.06 3i9bW1 GLU 51 HG2 -0.00 -0.06 0.09 -0.04 2.34 2.33 3i9bW1 GLU 51 HG3 -0.00 0.06 -0.14 -0.04 2.34 2.21 3i9bW1 ALA 52 H -0.00 0.31 -1.03 -0.55 8.40 7.14 3i9bW1 ALA 52 HA -0.00 0.11 0.42 -0.75 4.34 4.12 3i9bW1 ALA 52 HB3 -0.00 -0.03 -0.29 -0.04 1.41 1.05 3i9bW1 LEU 53 H -0.00 0.51 0.08 -0.55 8.37 8.42 3i9bW1 LEU 53 HA -0.00 -0.00 0.34 -0.75 4.35 3.93 3i9bW1 LEU 53 HB2 -0.00 0.07 0.23 -0.04 1.64 1.89 3i9bW1 LEU 53 HB3 -0.00 -0.05 0.00 -0.04 1.64 1.55 3i9bW1 LEU 53 HG -0.00 0.08 0.15 -0.04 1.64 1.83 3i9bW1 LEU 53 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.80 3i9bW1 LEU 53 HD23 -0.00 -0.00 -0.11 -0.04 0.89 0.73 3i9bW1 LYS 54 H -0.00 0.77 -0.02 -0.55 8.42 8.62 3i9bW1 LYS 54 HA -0.00 -0.02 0.31 -0.75 4.32 3.85 3i9bW1 LYS 54 HB2 -0.00 -0.01 -0.01 -0.04 1.87 1.81 3i9bW1 LYS 54 HB3 -0.00 0.01 -0.01 -0.04 1.79 1.75 3i9bW1 LYS 54 HG2 -0.00 0.00 -0.09 -0.04 1.46 1.33 3i9bW1 LYS 54 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.39 3i9bW1 LYS 54 HD2 -0.00 0.06 -0.08 -0.04 1.69 1.63 3i9bW1 LYS 54 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.60 3i9bW1 LYS 54 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 3i9bW1 LYS 54 HE3 -0.00 -0.05 -0.11 -0.04 2.99 2.79 3i9bW1 ILE 55 H -0.00 0.45 -0.69 -0.55 8.25 7.45 3i9bW1 ILE 55 HA -0.00 0.03 0.65 -0.75 4.18 4.11 3i9bW1 ILE 55 HB -0.00 0.25 0.19 -0.04 1.89 2.29 3i9bW1 ILE 55 HG12 -0.00 0.04 0.01 -0.04 1.49 1.50 3i9bW1 ILE 55 HG13 -0.00 0.01 0.02 -0.04 1.21 1.20 3i9bW1 ILE 55 HG23 -0.00 -0.04 -0.15 -0.04 0.93 0.70 3i9bW1 ILE 55 HD13 -0.00 -0.02 -0.00 -0.04 0.88 0.81 3i9bW1 MET 56 H -0.00 0.38 0.11 -0.55 8.47 8.41 3i9bW1 MET 56 HA -0.00 -0.02 0.35 -0.75 4.52 4.10 3i9bW1 MET 56 HB2 -0.00 -0.05 0.07 -0.04 2.15 2.13 3i9bW1 MET 56 HB3 -0.00 0.11 0.16 -0.04 2.03 2.25 3i9bW1 MET 56 HG2 -0.00 0.05 -0.19 -0.04 2.63 2.46 3i9bW1 MET 56 HG3 -0.00 -0.07 0.07 -0.04 2.56 2.52 3i9bW1 MET 56 HE3 -0.00 0.03 -0.11 -0.04 2.10 1.98 3i9bW1 ARG 57 H -0.00 0.51 -0.65 -0.55 8.46 7.77 3i9bW1 ARG 57 HA -0.00 0.06 0.46 -0.75 4.34 4.11 3i9bW1 ARG 57 HB2 -0.00 0.13 0.04 -0.04 1.90 2.02 3i9bW1 ARG 57 HB3 -0.00 -0.05 0.08 -0.04 1.80 1.78 3i9bW1 ARG 57 HG2 -0.00 -0.09 0.03 -0.04 1.67 1.56 3i9bW1 ARG 57 HG3 -0.00 0.41 0.11 -0.04 1.67 2.14 3i9bW1 ARG 57 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 3i9bW1 ARG 57 HD3 -0.00 -0.04 -0.06 -0.04 3.22 3.08 3i9bW1 LYS 58 H -0.00 0.37 0.08 -0.55 8.42 8.32 3i9bW1 LYS 58 HA -0.00 -0.05 0.34 -0.75 4.32 3.86 3i9bW1 LYS 58 HB2 -0.00 0.07 0.21 -0.04 1.87 2.11 3i9bW1 LYS 58 HB3 -0.00 0.06 0.05 -0.04 1.79 1.86 3i9bW1 LYS 58 HG2 -0.00 -0.04 0.09 -0.04 1.46 1.47 3i9bW1 LYS 58 HG3 -0.00 0.01 0.06 -0.04 1.46 1.48 3i9bW1 LYS 58 HD2 -0.00 0.03 0.04 -0.04 1.69 1.71 3i9bW1 LYS 58 HD3 -0.01 -0.06 0.27 -0.04 1.68 1.85 3i9bW1 LYS 58 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.97 3i9bW1 LYS 58 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.95 3i9bW1 ALA 59 H -0.00 0.36 -0.89 -0.55 8.40 7.32 3i9bW1 ALA 59 HA -0.00 0.06 0.57 -0.75 4.34 4.21 3i9bW1 ALA 59 HB3 -0.00 0.02 -0.05 -0.04 1.41 1.34 3i9bW1 GLU 60 H -0.00 0.72 0.14 -0.55 8.60 8.91 3i9bW1 GLU 60 HA -0.00 -0.05 0.41 -0.75 4.29 3.89 3i9bW1 GLU 60 HB2 -0.00 0.13 0.27 -0.04 2.09 2.44 3i9bW1 GLU 60 HB3 -0.00 0.12 0.29 -0.04 1.99 2.36 3i9bW1 GLU 60 HG2 -0.00 -0.09 -0.14 -0.04 2.34 2.07 3i9bW1 GLU 60 HG3 -0.00 -0.06 0.05 -0.04 2.34 2.29 3i9bW1 SER 61 H -0.00 0.58 -0.12 -0.55 8.46 8.37 3i9bW1 SER 61 HA -0.01 -0.02 0.30 -0.75 4.49 4.02 3i9bW1 SER 61 HB2 -0.01 -0.00 0.03 -0.04 3.95 3.93 3i9bW1 SER 61 HB3 -0.01 0.08 0.04 -0.04 3.93 4.00 3i9bW1 LEU 62 H -0.01 0.39 -0.23 -0.55 8.37 7.98 3i9bW1 LEU 62 HA -0.01 -0.06 0.27 -0.75 4.35 3.79 3i9bW1 LEU 62 HB2 -0.01 0.17 0.10 -0.04 1.64 1.86 3i9bW1 LEU 62 HB3 -0.01 -0.08 0.01 -0.04 1.64 1.52 3i9bW1 LEU 62 HG -0.01 0.10 0.14 -0.04 1.64 1.83 3i9bW1 LEU 62 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 3i9bW1 LEU 62 HD23 -0.01 -0.04 0.00 -0.04 0.89 0.81 3i9bW1 ILE 63 H -0.01 0.54 -0.46 -0.55 8.25 7.77 3i9bW1 ILE 63 HA -0.01 0.01 0.51 -0.75 4.18 3.93 3i9bW1 ILE 63 HB -0.01 0.22 0.26 -0.04 1.89 2.32 3i9bW1 ILE 63 HG12 -0.00 -0.06 -0.00 -0.04 1.49 1.38 3i9bW1 ILE 63 HG13 -0.00 0.15 -0.05 -0.04 1.21 1.26 3i9bW1 ILE 63 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.74 3i9bW1 ILE 63 HD13 -0.00 -0.01 -0.19 -0.04 0.88 0.64 3i9bW1 ASP 64 H -0.01 0.56 0.17 -0.55 8.40 8.57 3i9bW1 ASP 64 HA -0.01 -0.11 0.36 -0.75 4.63 4.11 3i9bW1 ASP 64 HB2 -0.01 0.17 0.10 -0.04 2.71 2.93 3i9bW1 ASP 64 HB3 -0.01 -0.06 0.08 -0.04 2.70 2.67 3i9bW1 LYS 65 H -0.02 0.44 -0.73 -0.55 8.42 7.55 3i9bW1 LYS 65 HA -0.04 0.05 0.55 -0.75 4.32 4.12 3i9bW1 LYS 65 HB2 -0.02 0.08 -0.02 -0.04 1.87 1.86 3i9bW1 LYS 65 HB3 -0.03 -0.05 -0.02 -0.04 1.79 1.66 3i9bW1 LYS 65 HG2 -0.02 -0.03 -0.07 -0.04 1.46 1.29 3i9bW1 LYS 65 HG3 -0.02 0.09 -0.25 -0.04 1.46 1.24 3i9bW1 LYS 65 HD2 -0.01 -0.01 -0.14 -0.04 1.69 1.49 3i9bW1 LYS 65 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 3i9bW1 LYS 65 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 3i9bW1 LYS 65 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 3i9bW1 ALA 66 H -0.04 0.81 -0.05 -0.55 8.40 8.58 3i9bW1 ALA 66 HA -0.06 0.07 0.64 -0.75 4.34 4.24 3i9bW1 ALA 66 HB3 -0.03 0.03 0.19 -0.04 1.41 1.55 3i9bW1 ALA 67 H -0.09 0.42 -0.05 -0.55 8.40 8.14 3i9bW1 ALA 67 HA -0.29 -0.31 0.52 -0.75 4.34 3.51 3i9bW1 ALA 67 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 3i9bW1 LYS 68 H -0.15 0.43 -0.08 -0.55 8.42 8.07 3i9bW1 LYS 68 HA -0.11 -0.00 0.29 -0.75 4.32 3.75 3i9bW1 LYS 68 HB2 -0.03 -0.04 0.14 -0.04 1.87 1.90 3i9bW1 LYS 68 HB3 -0.05 0.06 0.16 -0.04 1.79 1.91 3i9bW1 LYS 68 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.38 3i9bW1 LYS 68 HG3 -0.08 0.17 -0.11 -0.04 1.46 1.40 3i9bW1 LYS 68 HD2 -0.05 0.02 -0.39 -0.04 1.69 1.23 3i9bW1 LYS 68 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.54 3i9bW1 LYS 68 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 3i9bW1 LYS 68 HE3 -0.03 0.08 -0.03 -0.04 2.99 2.97 3i9bW1 GLY 69 H -0.26 -0.00 -1.43 -0.55 8.43 6.18 3i9bW1 GLY 69 HA2 -0.06 0.14 0.73 -0.51 4.01 4.30 3i9bW1 GLY 69 HA3 -0.09 -0.11 0.37 -0.51 4.01 3.67 3i9bW1 SER 70 H -0.04 -0.03 0.21 -0.55 8.46 8.06 3i9bW1 SER 70 HA 0.27 0.12 0.44 -0.75 4.49 4.57 3i9bW1 SER 70 HB2 0.08 -0.01 0.14 -0.04 3.95 4.13 3i9bW1 SER 70 HB3 0.09 0.11 -0.11 -0.04 3.93 3.99 3i9bW1 THR 71 H -0.05 0.12 0.21 -0.55 8.28 8.01 3i9bW1 THR 71 HA -0.00 0.11 0.57 -0.75 4.39 4.31 3i9bW1 THR 71 HB -0.04 0.03 0.32 -0.04 4.32 4.59 3i9bW1 THR 71 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.15 3i9bW1 LEU 72 H -0.04 0.12 -0.06 -0.55 8.37 7.85 3i9bW1 LEU 72 HA 0.02 0.22 0.77 -0.75 4.35 4.60 3i9bW1 LEU 72 HB2 -0.01 0.01 -0.01 -0.04 1.64 1.59 3i9bW1 LEU 72 HB3 -0.02 -0.16 -0.01 -0.04 1.64 1.41 3i9bW1 LEU 72 HG 0.01 0.01 -0.05 -0.04 1.64 1.58 3i9bW1 LEU 72 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 3i9bW1 LEU 72 HD23 0.02 0.04 -0.50 -0.04 0.89 0.42 3i9bW1 HIS 73 H -0.04 -0.04 -0.16 -0.55 8.41 7.62 3i9bW1 HIS 73 HA -0.00 -0.08 0.36 -0.75 4.63 4.15 3i9bW1 HIS 73 HB2 -0.00 0.01 -0.53 -0.04 3.26 2.69 3i9bW1 HIS 73 HB3 -0.00 -0.03 0.06 -0.04 3.20 3.19 3i9bW1 HIS 73 HD2 -0.00 -0.15 0.03 -0.04 6.97 6.81 3i9bW1 HIS 73 HE1 -0.00 0.02 0.03 -0.04 7.75 7.75 3i9bW1 LYS 74 H 0.11 0.15 0.13 -0.55 8.42 8.25 3i9bW1 LYS 74 HA -0.00 0.09 0.39 -0.75 4.32 4.05 3i9bW1 LYS 74 HB2 0.04 0.29 -0.36 -0.04 1.87 1.80 3i9bW1 LYS 74 HB3 0.01 -0.11 0.15 -0.04 1.79 1.80 3i9bW1 LYS 74 HG2 -0.05 0.04 0.04 -0.04 1.46 1.45 3i9bW1 LYS 74 HG3 -0.01 0.09 -0.00 -0.04 1.46 1.50 3i9bW1 LYS 74 HD2 -0.02 0.07 0.04 -0.04 1.69 1.73 3i9bW1 LYS 74 HD3 -0.01 -0.16 0.12 -0.04 1.68 1.58 3i9bW1 LYS 74 HE2 -0.04 0.02 0.05 -0.04 2.99 2.99 3i9bW1 LYS 74 HE3 -0.05 -0.05 0.11 -0.04 2.99 2.95 3i9bW1 ASN 75 H 0.01 0.25 0.16 -0.55 8.53 8.40 3i9bW1 ASN 75 HA 0.02 0.04 0.38 -0.75 4.76 4.44 3i9bW1 ASN 75 HB2 0.01 0.07 -0.01 -0.04 2.88 2.90 3i9bW1 ASN 75 HB3 0.01 0.04 0.13 -0.04 2.79 2.93 3i9bW1 ASN 75 HD21 -0.00 0.04 0.03 -0.04 7.03 7.05 3i9bW1 ASN 75 HD22 0.00 0.03 0.04 -0.04 7.74 7.76 3i9bW1 ALA 76 H 0.03 -0.03 -1.51 -0.55 8.40 6.34 3i9bW1 ALA 76 HA 0.01 0.03 0.44 -0.75 4.34 4.07 3i9bW1 ALA 76 HB3 0.02 0.17 0.01 -0.04 1.41 1.57 3i9bW1 ALA 77 H 0.04 0.94 -0.06 -0.55 8.40 8.77 3i9bW1 ALA 77 HA 0.01 0.06 0.35 -0.75 4.34 4.01 3i9bW1 ALA 77 HB3 0.03 -0.05 0.04 -0.04 1.41 1.39 3i9bW1 ALA 78 H 0.02 0.15 -0.07 -0.55 8.40 7.95 3i9bW1 ALA 78 HA 0.01 0.02 0.26 -0.75 4.34 3.87 3i9bW1 ALA 78 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 3i9bW1 ARG 79 H 0.01 0.23 -0.79 -0.55 8.46 7.35 3i9bW1 ARG 79 HA 0.00 0.01 0.49 -0.75 4.34 4.10 3i9bW1 ARG 79 HB2 0.01 0.23 0.18 -0.04 1.90 2.28 3i9bW1 ARG 79 HB3 0.01 0.02 0.16 -0.04 1.80 1.95 3i9bW1 ARG 79 HG2 0.00 -0.03 -0.07 -0.04 1.67 1.53 3i9bW1 ARG 79 HG3 0.00 -0.02 0.03 -0.04 1.67 1.63 3i9bW1 ARG 79 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 3i9bW1 ARG 79 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 3i9bW1 ARG 80 H 0.01 0.66 0.12 -0.55 8.46 8.69 3i9bW1 ARG 80 HA 0.00 -0.02 0.40 -0.75 4.34 3.96 3i9bW1 ARG 80 HB2 0.00 0.09 0.18 -0.04 1.90 2.13 3i9bW1 ARG 80 HB3 0.00 -0.06 0.06 -0.04 1.80 1.76 3i9bW1 ARG 80 HG2 0.00 -0.07 0.06 -0.04 1.67 1.63 3i9bW1 ARG 80 HG3 0.01 0.16 0.17 -0.04 1.67 1.97 3i9bW1 ARG 80 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 3i9bW1 ARG 80 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 3i9bW1 LYS 81 H 0.00 0.77 -0.30 -0.55 8.42 8.34 3i9bW1 LYS 81 HA 0.00 -0.01 0.30 -0.75 4.32 3.86 3i9bW1 LYS 81 HB2 0.00 -0.02 -0.20 -0.04 1.87 1.62 3i9bW1 LYS 81 HB3 0.00 0.01 0.04 -0.04 1.79 1.81 3i9bW1 LYS 81 HG2 0.00 -0.01 -0.11 -0.04 1.46 1.31 3i9bW1 LYS 81 HG3 0.00 -0.01 -0.08 -0.04 1.46 1.34 3i9bW1 LYS 81 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 3i9bW1 LYS 81 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 3i9bW1 LYS 81 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.85 3i9bW1 LYS 81 HE3 0.01 -0.06 -0.17 -0.04 2.99 2.72 3i9bW1 SER 82 H 0.00 0.72 -0.02 -0.55 8.46 8.61 3i9bW1 SER 82 HA 0.00 -0.04 0.36 -0.75 4.49 4.06 3i9bW1 SER 82 HB2 0.00 -0.06 0.05 -0.04 3.95 3.90 3i9bW1 SER 82 HB3 0.00 0.06 0.19 -0.04 3.93 4.14 3i9bW1 ARG 83 H 0.00 0.40 -0.00 -0.55 8.46 8.30 3i9bW1 ARG 83 HA 0.00 -0.03 0.29 -0.75 4.34 3.85 3i9bW1 ARG 83 HB2 0.00 0.20 0.10 -0.04 1.90 2.16 3i9bW1 ARG 83 HB3 0.00 -0.00 -0.02 -0.04 1.80 1.73 3i9bW1 ARG 83 HG2 0.00 -0.02 -0.00 -0.04 1.67 1.60 3i9bW1 ARG 83 HG3 0.00 -0.03 0.03 -0.04 1.67 1.63 3i9bW1 ARG 83 HD2 0.00 -0.06 0.06 -0.04 3.22 3.19 3i9bW1 ARG 83 HD3 0.00 0.15 -0.03 -0.04 3.22 3.30 3i9bW1 LEU 84 H 0.00 0.43 -0.36 -0.55 8.37 7.90 3i9bW1 LEU 84 HA 0.00 -0.06 0.43 -0.75 4.35 3.97 3i9bW1 LEU 84 HB2 -0.00 0.15 0.21 -0.04 1.64 1.96 3i9bW1 LEU 84 HB3 -0.00 0.01 0.29 -0.04 1.64 1.90 3i9bW1 LEU 84 HG -0.00 -0.01 0.07 -0.04 1.64 1.66 3i9bW1 LEU 84 HD13 -0.00 -0.04 -0.04 -0.04 0.93 0.81 3i9bW1 LEU 84 HD23 -0.00 0.00 0.13 -0.04 0.89 0.99 3i9bW1 MET 85 H 0.00 0.39 0.22 -0.55 8.47 8.53 3i9bW1 MET 85 HA 0.00 -0.08 0.43 -0.75 4.52 4.11 3i9bW1 MET 85 HB2 0.00 -0.05 0.05 -0.04 2.15 2.11 3i9bW1 MET 85 HB3 0.00 0.01 0.13 -0.04 2.03 2.13 3i9bW1 MET 85 HG2 0.00 0.21 0.15 -0.04 2.63 2.95 3i9bW1 MET 85 HG3 0.00 -0.03 0.04 -0.04 2.56 2.52 3i9bW1 MET 85 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 3i9bW1 ARG 86 H 0.00 1.04 -0.42 -0.55 8.46 8.53 3i9bW1 ARG 86 HA 0.00 -0.05 0.28 -0.75 4.34 3.82 3i9bW1 ARG 86 HB2 0.00 -0.03 -0.76 -0.04 1.90 1.07 3i9bW1 ARG 86 HB3 0.00 0.07 -0.13 -0.04 1.80 1.70 3i9bW1 ARG 86 HG2 0.00 -0.00 -0.03 -0.04 1.67 1.60 3i9bW1 ARG 86 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.57 3i9bW1 ARG 86 HD2 0.00 -0.09 -0.14 -0.04 3.22 2.95 3i9bW1 ARG 86 HD3 0.00 -0.00 -0.09 -0.04 3.22 3.09 3i9bW1 LYS 87 H 0.00 0.66 -0.25 -0.55 8.42 8.27 3i9bW1 LYS 87 HA 0.00 0.07 0.65 -0.75 4.32 4.29 3i9bW1 LYS 87 HB2 0.00 0.24 0.20 -0.04 1.87 2.26 3i9bW1 LYS 87 HB3 0.00 -0.11 0.18 -0.04 1.79 1.82 3i9bW1 LYS 87 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 3i9bW1 LYS 87 HG3 0.00 -0.01 -0.05 -0.04 1.46 1.36 3i9bW1 LYS 87 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 3i9bW1 LYS 87 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 3i9bW1 LYS 87 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 3i9bW1 LYS 87 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 3i9bW1 VAL 88 H 0.00 0.46 0.20 -0.55 8.24 8.34 3i9bW1 VAL 88 HA -0.00 0.00 0.28 -0.75 4.13 3.66 3i9bW1 VAL 88 HB -0.00 0.06 0.08 -0.04 2.12 2.22 3i9bW1 VAL 88 HG13 -0.00 -0.02 -0.23 -0.04 0.97 0.67 3i9bW1 VAL 88 HG23 -0.00 0.02 -0.00 -0.04 0.95 0.92 3i9bW1 ARG 89 H 0.00 0.50 -0.28 -0.55 8.46 8.13 3i9bW1 ARG 89 HA 0.00 -0.06 0.43 -0.75 4.34 3.96 3i9bW1 ARG 89 HB2 0.00 -0.04 0.09 -0.04 1.90 1.91 3i9bW1 ARG 89 HB3 0.00 0.21 0.07 -0.04 1.80 2.04 3i9bW1 ARG 89 HG2 0.00 0.00 -0.34 -0.04 1.67 1.29 3i9bW1 ARG 89 HG3 0.00 -0.08 0.00 -0.04 1.67 1.55 3i9bW1 ARG 89 HD2 0.00 0.09 -0.03 -0.04 3.22 3.24 3i9bW1 ARG 89 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 3i9bW1 GLN 90 H 0.00 0.53 -0.12 -0.55 8.47 8.34 3i9bW1 GLN 90 HA 0.00 -0.04 0.44 -0.75 4.36 4.01 3i9bW1 GLN 90 HB2 0.00 0.14 0.24 -0.04 2.15 2.49 3i9bW1 GLN 90 HB3 0.00 0.03 0.14 -0.04 2.02 2.14 3i9bW1 GLN 90 HG2 0.00 -0.03 0.14 -0.04 2.40 2.46 3i9bW1 GLN 90 HG3 0.00 -0.06 0.12 -0.04 2.39 2.41 3i9bW1 GLN 90 HE21 0.00 -0.04 0.03 -0.04 6.97 6.93 3i9bW1 GLN 90 HE22 0.00 -0.03 0.04 -0.04 7.69 7.66 3i9bW1 LEU 91 H 0.00 0.29 -1.02 -0.55 8.37 7.09 3i9bW1 LEU 91 HA -0.00 0.17 0.79 -0.75 4.35 4.56 3i9bW1 LEU 91 HB2 -0.00 0.11 -0.06 -0.04 1.64 1.65 3i9bW1 LEU 91 HB3 -0.00 0.03 -0.34 -0.04 1.64 1.29 3i9bW1 LEU 91 HG 0.00 0.03 -0.43 -0.04 1.64 1.20 3i9bW1 LEU 91 HD13 -0.00 -0.02 -0.18 -0.04 0.93 0.69 3i9bW1 LEU 91 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.80 3i9bW1 LEU 92 H -0.00 0.38 0.08 -0.55 8.37 8.28 3i9bW1 LEU 92 HA -0.00 0.19 0.72 -0.75 4.35 4.51 3i9bW1 LEU 92 HB2 -0.00 0.12 0.12 -0.04 1.64 1.84 3i9bW1 LEU 92 HB3 -0.00 -0.13 -0.01 -0.04 1.64 1.46 3i9bW1 LEU 92 HG -0.00 -0.06 -0.06 -0.04 1.64 1.49 3i9bW1 LEU 92 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 3i9bW1 LEU 92 HD23 -0.00 0.16 -0.20 -0.04 0.89 0.82 3i9bW1 GLU 93 H 0.00 0.26 -0.19 -0.55 8.60 8.13 3i9bW1 GLU 93 HA 0.00 0.03 0.50 -0.75 4.29 4.06 3i9bW1 GLU 93 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 3i9bW1 GLU 93 HB3 0.00 0.11 0.09 -0.04 1.99 2.15 3i9bW1 GLU 93 HG2 0.00 -0.01 -0.45 -0.04 2.34 1.83 3i9bW1 GLU 93 HG3 0.00 -0.02 -0.06 -0.04 2.34 2.21 3i9bW1 ALA 94 H -0.00 0.14 -0.84 -0.55 8.40 7.15 3i9bW1 ALA 94 HA -0.00 0.12 0.65 -0.75 4.34 4.36 3i9bW1 ALA 94 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 3i9bW1 ALA 95 H -0.00 0.13 -0.36 -0.55 8.40 7.63 3i9bW1 ALA 95 HA -0.00 0.08 0.34 -0.75 4.34 4.01 3i9bW1 ALA 95 HB3 -0.00 0.07 0.12 -0.04 1.41 1.56 3i9bW1 GLY 96 H -0.00 0.15 0.05 -0.55 8.43 8.08 3i9bW1 GLY 96 HA2 -0.00 0.20 0.86 -0.51 4.01 4.56 3i9bW1 GLY 96 HA3 -0.00 -0.02 0.37 -0.51 4.01 3.85 3i9bW1 ALA 97 H -0.00 0.16 0.01 -0.55 8.40 8.02 3i9bW1 ALA 97 HA -0.00 0.12 0.38 -0.75 4.34 4.09 3i9bW1 ALA 97 HB3 -0.00 0.02 -0.07 -0.04 1.41 1.31 3i9bW1 PRO 98 HA -0.00 -0.04 0.32 -0.51 4.44 4.21 3i9bW1 PRO 98 HB2 -0.00 -0.00 0.13 -0.04 2.28 2.37 3i9bW1 PRO 98 HB3 -0.00 -0.00 0.01 -0.04 2.02 1.99 3i9bW1 PRO 98 HG2 0.00 0.05 0.03 -0.04 2.03 2.06 3i9bW1 PRO 98 HG3 -0.00 0.03 0.02 -0.04 2.03 2.04 3i9bW1 PRO 98 HD2 -0.00 0.11 0.12 -0.04 3.68 3.87 3i9bW1 PRO 98 HD3 -0.00 0.16 0.07 -0.04 3.65 3.83 3i9bW1 LEU 99 H -0.00 0.14 0.41 -0.55 8.37 8.38 3i9bW1 LEU 99 HA -0.00 0.10 0.51 -0.75 4.35 4.21 3i9bW1 LEU 99 HB2 -0.00 -0.21 0.29 -0.04 1.64 1.68 3i9bW1 LEU 99 HB3 -0.00 -0.05 0.10 -0.04 1.64 1.65 3i9bW1 LEU 99 HG -0.00 0.54 0.22 -0.04 1.64 2.35 3i9bW1 LEU 99 HD13 -0.00 -0.06 0.11 -0.04 0.93 0.95 3i9bW1 LEU 99 HD23 -0.00 -0.03 -0.00 -0.04 0.89 0.82 3i9bW1 ILE 100 H -0.00 0.03 0.06 -0.55 8.25 7.79 3i9bW1 ILE 100 HA -0.00 0.05 0.37 -0.75 4.18 3.84 3i9bW1 ILE 100 HB -0.00 0.06 0.08 -0.04 1.89 1.99 3i9bW1 ILE 100 HG12 -0.00 -0.03 0.08 -0.04 1.49 1.50 3i9bW1 ILE 100 HG13 -0.00 0.07 0.07 -0.04 1.21 1.31 3i9bW1 ILE 100 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 3i9bW1 ILE 100 HD13 -0.00 -0.03 0.00 -0.04 0.88 0.81 3i9bW1 GLY 101 H -0.00 0.14 0.15 -0.55 8.43 8.17 3i9bW1 GLY 101 HA2 -0.00 0.10 0.29 -0.51 4.01 3.89 3i9bW1 GLY 101 HA3 -0.00 0.04 0.38 -0.51 4.01 3.92 3i9bW1 GLY 102 H -0.00 0.41 -1.16 -0.55 8.43 7.14 3i9bW1 GLY 102 HA2 -0.00 -0.02 0.13 -0.51 4.01 3.61 3i9bW1 GLY 102 HA3 -0.00 -0.02 0.15 -0.51 4.01 3.63 3i9bW1 GLY 103 H -0.00 -0.04 -0.84 -0.55 8.43 7.00 3i9bW1 GLY 103 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 3i9bW1 GLY 103 HA3 -0.00 0.20 0.99 -0.51 4.01 4.69 3i9bW1 LEU 104 H 0.00 0.18 0.06 -0.55 8.37 8.06 3i9bW1 LEU 104 HA 0.00 0.15 0.44 -0.75 4.35 4.19 3i9bW1 LEU 104 HB2 -0.00 -0.05 -0.37 -0.04 1.64 1.18 3i9bW1 LEU 104 HB3 0.00 -0.16 0.07 -0.04 1.64 1.51 3i9bW1 LEU 104 HG 0.00 0.01 0.07 -0.04 1.64 1.68 3i9bW1 LEU 104 HD13 0.00 0.03 0.09 -0.04 0.93 1.00 3i9bW1 LEU 104 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 3i9bW1 SER 105 H 0.00 0.20 -0.03 -0.55 8.46 8.09 3i9bW1 SER 105 HA 0.00 0.06 0.63 -0.75 4.49 4.42 3i9bW1 SER 105 HB2 0.00 0.02 0.05 -0.04 3.95 3.99 3i9bW1 SER 105 HB3 0.00 0.11 -0.16 -0.04 3.93 3.83 3i9bW1 ALA 106 H 0.00 0.13 -0.02 -0.55 8.40 7.96 3i9bW1 ALA 106 HA 0.00 0.25 0.71 -0.75 4.34 4.54 3i9bW1 ALA 106 HB3 0.00 0.03 0.02 -0.04 1.41 1.42