============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 41 1.040 -9.834 11.264 -4.376 -99.200 -91.000 TRP6 41 1.020 -10.653 9.823 -2.661 -99.200 -91.000 HIS 59 0.900 -4.642 5.440 -11.308 -99.200 -91.000 PHE 61 1.000 -4.640 16.494 -9.449 -99.200 -91.000 HIS 63 0.900 -1.934 6.212 -5.576 -99.200 -91.000 PHE 65 1.000 -5.910 16.156 -4.288 -99.200 -91.000 TRP 66 1.040 -6.667 5.813 -1.489 -99.200 -91.000 TRP6 66 1.020 -4.722 4.486 -1.237 -99.200 -91.000 HIS 73 0.900 -9.744 9.957 6.838 -99.200 -91.000 HIS 77 0.900 -6.568 6.142 15.986 -99.200 -91.000 HIS 102 0.900 1.914 21.458 -3.854 -99.200 -91.000 TYR 105 0.840 0.612 14.919 -11.790 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iq5B1 ALA 1 HA 0.01 -0.08 0.18 -0.75 4.34 3.70 3iq5B1 ALA 1 HB3 0.01 -0.03 -0.01 -0.04 1.41 1.33 3iq5B1 ASP 2 H 0.02 0.04 0.09 -0.55 8.40 8.00 3iq5B1 ASP 2 HA 0.03 0.16 0.41 -0.75 4.63 4.47 3iq5B1 ASP 2 HB2 0.02 0.10 0.15 -0.04 2.71 2.95 3iq5B1 ASP 2 HB3 0.03 -0.50 -0.05 -0.04 2.70 2.14 3iq5B1 LEU 3 H 0.05 0.19 0.21 -0.55 8.37 8.28 3iq5B1 LEU 3 HA 0.08 0.19 0.46 -0.75 4.35 4.33 3iq5B1 LEU 3 HB2 0.10 0.08 0.14 -0.04 1.64 1.93 3iq5B1 LEU 3 HB3 0.10 -0.05 0.12 -0.04 1.64 1.77 3iq5B1 LEU 3 HG 0.21 -0.04 -0.05 -0.04 1.64 1.73 3iq5B1 LEU 3 HD13 0.26 0.02 0.03 -0.04 0.93 1.20 3iq5B1 LEU 3 HD23 0.26 0.02 -0.10 -0.04 0.89 1.02 3iq5B1 GLU 4 H 0.05 0.08 -0.03 -0.55 8.60 8.15 3iq5B1 GLU 4 HA 0.05 0.12 0.37 -0.75 4.29 4.08 3iq5B1 GLU 4 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 3iq5B1 GLU 4 HB3 0.03 -0.02 0.03 -0.04 1.99 2.00 3iq5B1 GLU 4 HG2 0.02 -0.01 -0.08 -0.04 2.34 2.23 3iq5B1 GLU 4 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 3iq5B1 ASP 5 H 0.03 -0.00 -0.47 -0.55 8.40 7.41 3iq5B1 ASP 5 HA 0.03 0.10 0.50 -0.75 4.63 4.50 3iq5B1 ASP 5 HB2 0.02 -0.06 0.09 -0.04 2.71 2.72 3iq5B1 ASP 5 HB3 0.02 0.08 -0.07 -0.04 2.70 2.69 3iq5B1 ASN 6 H 0.04 0.63 -0.14 -0.55 8.53 8.51 3iq5B1 ASN 6 HA 0.03 0.02 0.46 -0.75 4.76 4.51 3iq5B1 ASN 6 HB2 0.04 0.06 0.14 -0.04 2.88 3.07 3iq5B1 ASN 6 HB3 0.02 -0.00 -0.04 -0.04 2.79 2.73 3iq5B1 ASN 6 HD21 -0.00 0.09 -0.20 -0.04 7.03 6.88 3iq5B1 ASN 6 HD22 -0.00 -0.04 -0.21 -0.04 7.74 7.45 3iq5B1 MET 7 H 0.07 0.59 -0.20 -0.55 8.47 8.39 3iq5B1 MET 7 HA 0.10 0.03 0.43 -0.75 4.52 4.33 3iq5B1 MET 7 HB2 0.07 0.05 0.12 -0.04 2.15 2.36 3iq5B1 MET 7 HB3 0.09 -0.04 0.01 -0.04 2.03 2.04 3iq5B1 MET 7 HG2 0.15 0.20 0.06 -0.04 2.63 3.01 3iq5B1 MET 7 HG3 0.15 -0.05 -0.03 -0.04 2.56 2.58 3iq5B1 MET 7 HE3 0.36 0.01 -0.06 -0.04 2.10 2.36 3iq5B1 GLU 8 H 0.04 0.44 -0.28 -0.55 8.60 8.26 3iq5B1 GLU 8 HA 0.03 0.00 0.43 -0.75 4.29 4.00 3iq5B1 GLU 8 HB2 0.02 0.11 0.15 -0.04 2.09 2.33 3iq5B1 GLU 8 HB3 0.02 -0.06 0.04 -0.04 1.99 1.95 3iq5B1 GLU 8 HG2 0.03 0.24 0.14 -0.04 2.34 2.71 3iq5B1 GLU 8 HG3 0.02 -0.06 0.03 -0.04 2.34 2.29 3iq5B1 THR 9 H 0.03 0.47 -0.24 -0.55 8.28 7.99 3iq5B1 THR 9 HA 0.02 -0.00 0.41 -0.75 4.39 4.06 3iq5B1 THR 9 HB 0.02 0.13 0.15 -0.04 4.32 4.59 3iq5B1 THR 9 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.01 3iq5B1 LEU 10 H 0.04 0.64 -0.13 -0.55 8.37 8.37 3iq5B1 LEU 10 HA 0.02 -0.01 0.39 -0.75 4.35 3.99 3iq5B1 LEU 10 HB2 0.06 0.16 0.23 -0.04 1.64 2.05 3iq5B1 LEU 10 HB3 0.05 -0.02 0.00 -0.04 1.64 1.63 3iq5B1 LEU 10 HG 0.03 -0.04 -0.01 -0.04 1.64 1.58 3iq5B1 LEU 10 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 3iq5B1 LEU 10 HD23 0.11 0.02 -0.12 -0.04 0.89 0.86 3iq5B1 ASN 11 H 0.04 0.66 -0.09 -0.55 8.53 8.60 3iq5B1 ASN 11 HA 0.03 -0.00 0.38 -0.75 4.76 4.41 3iq5B1 ASN 11 HB2 0.04 0.11 0.14 -0.04 2.88 3.13 3iq5B1 ASN 11 HB3 0.03 0.03 0.16 -0.04 2.79 2.97 3iq5B1 ASN 11 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.95 3iq5B1 ASN 11 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 3iq5B1 ASP 12 H 0.02 0.72 -0.02 -0.55 8.40 8.57 3iq5B1 ASP 12 HA 0.01 -0.01 0.36 -0.75 4.63 4.24 3iq5B1 ASP 12 HB2 0.01 0.08 0.14 -0.04 2.71 2.90 3iq5B1 ASP 12 HB3 0.01 -0.07 0.02 -0.04 2.70 2.62 3iq5B1 ASN 13 H 0.01 0.59 -0.27 -0.55 8.53 8.32 3iq5B1 ASN 13 HA 0.00 -0.02 0.59 -0.75 4.76 4.59 3iq5B1 ASN 13 HB2 0.01 0.23 0.15 -0.04 2.88 3.22 3iq5B1 ASN 13 HB3 0.00 -0.06 0.06 -0.04 2.79 2.76 3iq5B1 ASN 13 HD21 0.01 -0.08 0.01 -0.04 7.03 6.93 3iq5B1 ASN 13 HD22 0.01 0.41 0.09 -0.04 7.74 8.21 3iq5B1 LEU 14 H 0.01 0.57 -0.12 -0.55 8.37 8.27 3iq5B1 LEU 14 HA -0.00 -0.02 0.42 -0.75 4.35 4.00 3iq5B1 LEU 14 HB2 0.00 0.16 0.14 -0.04 1.64 1.90 3iq5B1 LEU 14 HB3 0.01 0.08 0.13 -0.04 1.64 1.81 3iq5B1 LEU 14 HG -0.00 -0.03 -0.06 -0.04 1.64 1.51 3iq5B1 LEU 14 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.89 3iq5B1 LEU 14 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 3iq5B1 LYS 15 H 0.01 0.46 -0.28 -0.55 8.42 8.05 3iq5B1 LYS 15 HA 0.00 0.03 0.35 -0.75 4.32 3.95 3iq5B1 LYS 15 HB2 0.01 0.17 0.14 -0.04 1.87 2.15 3iq5B1 LYS 15 HB3 0.00 -0.05 0.01 -0.04 1.79 1.72 3iq5B1 LYS 15 HG2 0.00 -0.04 -0.00 -0.04 1.46 1.38 3iq5B1 LYS 15 HG3 0.01 0.09 0.03 -0.04 1.46 1.55 3iq5B1 LYS 15 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 3iq5B1 LYS 15 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 3iq5B1 LYS 15 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 3iq5B1 LYS 15 HE3 0.01 0.01 -0.06 -0.04 2.99 2.92 3iq5B1 VAL 16 H 0.00 0.35 -0.20 -0.55 8.24 7.84 3iq5B1 VAL 16 HA 0.00 0.04 0.40 -0.75 4.13 3.82 3iq5B1 VAL 16 HB 0.00 0.12 0.18 -0.04 2.12 2.37 3iq5B1 VAL 16 HG13 -0.00 -0.03 -0.14 -0.04 0.97 0.76 3iq5B1 VAL 16 HG23 0.00 0.05 0.03 -0.04 0.95 1.00 3iq5B1 ILE 17 H -0.00 0.55 -0.19 -0.55 8.25 8.05 3iq5B1 ILE 17 HA -0.01 -0.08 0.43 -0.75 4.18 3.77 3iq5B1 ILE 17 HB -0.01 0.21 0.16 -0.04 1.89 2.21 3iq5B1 ILE 17 HG12 -0.01 -0.11 0.08 -0.04 1.49 1.41 3iq5B1 ILE 17 HG13 -0.00 0.21 0.10 -0.04 1.21 1.48 3iq5B1 ILE 17 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.76 3iq5B1 ILE 17 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 3iq5B1 GLU 18 H -0.00 0.44 -0.22 -0.55 8.60 8.26 3iq5B1 GLU 18 HA -0.01 -0.01 0.37 -0.75 4.29 3.88 3iq5B1 GLU 18 HB2 -0.00 0.11 0.16 -0.04 2.09 2.32 3iq5B1 GLU 18 HB3 -0.00 -0.02 -0.04 -0.04 1.99 1.89 3iq5B1 GLU 18 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.29 3iq5B1 GLU 18 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 3iq5B1 LYS 19 H -0.00 0.23 -0.60 -0.55 8.42 7.50 3iq5B1 LYS 19 HA -0.00 0.20 0.96 -0.75 4.32 4.72 3iq5B1 LYS 19 HB2 -0.00 0.04 0.06 -0.04 1.87 1.93 3iq5B1 LYS 19 HB3 -0.00 -0.08 0.15 -0.04 1.79 1.82 3iq5B1 LYS 19 HG2 -0.00 -0.07 -0.00 -0.04 1.46 1.34 3iq5B1 LYS 19 HG3 -0.00 0.09 -0.13 -0.04 1.46 1.37 3iq5B1 LYS 19 HD2 -0.00 -0.06 -0.08 -0.04 1.69 1.50 3iq5B1 LYS 19 HD3 -0.00 0.18 -0.09 -0.04 1.68 1.73 3iq5B1 LYS 19 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.84 3iq5B1 LYS 19 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.88 3iq5B1 ALA 20 H -0.00 0.29 -0.10 -0.55 8.40 8.04 3iq5B1 ALA 20 HA -0.00 -0.01 0.37 -0.75 4.34 3.94 3iq5B1 ALA 20 HB3 -0.01 -0.04 0.10 -0.04 1.41 1.42 3iq5B1 ASP 21 H -0.01 -0.12 0.26 -0.55 8.40 7.99 3iq5B1 ASP 21 HA -0.01 0.26 0.86 -0.75 4.63 4.99 3iq5B1 ASP 21 HB2 -0.00 -0.07 0.06 -0.04 2.71 2.66 3iq5B1 ASP 21 HB3 -0.00 -0.02 0.12 -0.04 2.70 2.76 3iq5B1 ASN 22 H -0.01 0.01 0.23 -0.55 8.53 8.22 3iq5B1 ASN 22 HA -0.01 0.19 0.58 -0.75 4.76 4.77 3iq5B1 ASN 22 HB2 -0.01 -0.05 0.14 -0.04 2.88 2.92 3iq5B1 ASN 22 HB3 -0.01 0.26 -0.09 -0.04 2.79 2.91 3iq5B1 ASN 22 HD21 -0.01 0.05 -0.04 -0.04 7.03 7.00 3iq5B1 ASN 22 HD22 -0.01 0.14 -0.16 -0.04 7.74 7.67 3iq5B1 ALA 23 H -0.01 0.26 0.18 -0.55 8.40 8.28 3iq5B1 ALA 23 HA -0.02 0.06 0.37 -0.75 4.34 3.99 3iq5B1 ALA 23 HB3 -0.02 0.05 0.13 -0.04 1.41 1.53 3iq5B1 ALA 24 H -0.01 0.13 -0.10 -0.55 8.40 7.87 3iq5B1 ALA 24 HA -0.01 0.08 0.32 -0.75 4.34 3.98 3iq5B1 ALA 24 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 3iq5B1 GLN 25 H -0.01 0.12 -0.29 -0.55 8.47 7.75 3iq5B1 GLN 25 HA -0.00 0.07 0.44 -0.75 4.36 4.12 3iq5B1 GLN 25 HB2 -0.01 -0.01 0.19 -0.04 2.15 2.29 3iq5B1 GLN 25 HB3 -0.00 0.07 0.05 -0.04 2.02 2.10 3iq5B1 GLN 25 HG2 -0.00 0.04 0.02 -0.04 2.40 2.42 3iq5B1 GLN 25 HG3 -0.01 -0.07 0.08 -0.04 2.39 2.35 3iq5B1 GLN 25 HE21 -0.00 0.10 0.02 -0.04 6.97 7.04 3iq5B1 GLN 25 HE22 -0.00 0.00 0.01 -0.04 7.69 7.65 3iq5B1 VAL 26 H -0.01 0.36 0.06 -0.55 8.24 8.10 3iq5B1 VAL 26 HA -0.01 0.06 0.46 -0.75 4.13 3.88 3iq5B1 VAL 26 HB -0.01 0.01 0.15 -0.04 2.12 2.23 3iq5B1 VAL 26 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.82 3iq5B1 VAL 26 HG23 -0.01 0.04 0.01 -0.04 0.95 0.95 3iq5B1 LYS 27 H -0.01 0.74 -0.02 -0.55 8.42 8.57 3iq5B1 LYS 27 HA -0.01 0.01 0.34 -0.75 4.32 3.91 3iq5B1 LYS 27 HB2 -0.02 -0.03 -0.06 -0.04 1.87 1.73 3iq5B1 LYS 27 HB3 -0.01 0.09 -0.03 -0.04 1.79 1.80 3iq5B1 LYS 27 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 3iq5B1 LYS 27 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 3iq5B1 LYS 27 HD2 -0.01 0.01 -0.10 -0.04 1.69 1.55 3iq5B1 LYS 27 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.59 3iq5B1 LYS 27 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.90 3iq5B1 LYS 27 HE3 -0.02 -0.05 -0.10 -0.04 2.99 2.79 3iq5B1 ASP 28 H -0.00 0.42 -0.31 -0.55 8.40 7.96 3iq5B1 ASP 28 HA -0.00 0.04 0.51 -0.75 4.63 4.43 3iq5B1 ASP 28 HB2 -0.00 0.04 0.13 -0.04 2.71 2.84 3iq5B1 ASP 28 HB3 -0.00 0.10 0.17 -0.04 2.70 2.93 3iq5B1 ALA 29 H -0.00 0.53 -0.07 -0.55 8.40 8.31 3iq5B1 ALA 29 HA 0.00 0.01 0.50 -0.75 4.34 4.09 3iq5B1 ALA 29 HB3 -0.00 0.04 0.15 -0.04 1.41 1.56 3iq5B1 LEU 30 H 0.00 0.70 -0.02 -0.55 8.37 8.51 3iq5B1 LEU 30 HA 0.00 0.01 0.39 -0.75 4.35 4.00 3iq5B1 LEU 30 HB2 0.00 0.07 0.09 -0.04 1.64 1.76 3iq5B1 LEU 30 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.57 3iq5B1 LEU 30 HG -0.00 0.01 -0.00 -0.04 1.64 1.61 3iq5B1 LEU 30 HD13 -0.00 -0.02 -0.31 -0.04 0.93 0.55 3iq5B1 LEU 30 HD23 -0.01 0.01 0.00 -0.04 0.89 0.86 3iq5B1 THR 31 H 0.01 0.48 -0.31 -0.55 8.28 7.91 3iq5B1 THR 31 HA 0.02 0.00 0.39 -0.75 4.39 4.06 3iq5B1 THR 31 HB 0.01 0.10 0.14 -0.04 4.32 4.52 3iq5B1 THR 31 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.14 3iq5B1 LYS 32 H 0.01 0.46 -0.22 -0.55 8.42 8.12 3iq5B1 LYS 32 HA 0.01 0.01 0.49 -0.75 4.32 4.09 3iq5B1 LYS 32 HB2 0.01 0.19 0.18 -0.04 1.87 2.21 3iq5B1 LYS 32 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 3iq5B1 LYS 32 HG2 0.01 -0.06 0.04 -0.04 1.46 1.41 3iq5B1 LYS 32 HG3 0.01 0.09 0.08 -0.04 1.46 1.60 3iq5B1 LYS 32 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 3iq5B1 LYS 32 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 3iq5B1 LYS 32 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3iq5B1 LYS 32 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 3iq5B1 MET 33 H 0.01 0.44 -0.18 -0.55 8.47 8.19 3iq5B1 MET 33 HA 0.01 -0.01 0.36 -0.75 4.52 4.13 3iq5B1 MET 33 HB2 0.00 0.12 0.16 -0.04 2.15 2.39 3iq5B1 MET 33 HB3 -0.01 -0.06 0.01 -0.04 2.03 1.93 3iq5B1 MET 33 HG2 0.01 -0.02 0.05 -0.04 2.63 2.62 3iq5B1 MET 33 HG3 0.00 0.23 0.01 -0.04 2.56 2.77 3iq5B1 MET 33 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 3iq5B1 ALA 34 H 0.02 0.58 -0.21 -0.55 8.40 8.25 3iq5B1 ALA 34 HA -0.01 -0.01 0.40 -0.75 4.34 3.96 3iq5B1 ALA 34 HB3 0.12 0.05 0.09 -0.04 1.41 1.63 3iq5B1 ALA 35 H 0.03 0.48 -0.11 -0.55 8.40 8.26 3iq5B1 ALA 35 HA 0.04 0.02 0.44 -0.75 4.34 4.09 3iq5B1 ALA 35 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 3iq5B1 ALA 36 H 0.01 0.59 -0.16 -0.55 8.40 8.30 3iq5B1 ALA 36 HA 0.00 -0.01 0.36 -0.75 4.34 3.95 3iq5B1 ALA 36 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 3iq5B1 ALA 37 H -0.01 0.74 -0.06 -0.55 8.40 8.53 3iq5B1 ALA 37 HA -0.04 -0.03 0.40 -0.75 4.34 3.91 3iq5B1 ALA 37 HB3 -0.05 0.01 0.09 -0.04 1.41 1.41 3iq5B1 ALA 38 H 0.01 0.67 -0.11 -0.55 8.40 8.42 3iq5B1 ALA 38 HA 0.26 -0.01 0.39 -0.75 4.34 4.23 3iq5B1 ALA 38 HB3 0.14 0.01 0.11 -0.04 1.41 1.63 3iq5B1 ASP 39 H 0.01 0.52 -0.17 -0.55 8.40 8.22 3iq5B1 ASP 39 HA 0.02 0.02 0.48 -0.75 4.63 4.39 3iq5B1 ASP 39 HB2 0.01 -0.01 0.11 -0.04 2.71 2.78 3iq5B1 ASP 39 HB3 -0.01 0.05 0.13 -0.04 2.70 2.82 3iq5B1 ALA 40 H -0.15 0.56 -0.07 -0.55 8.40 8.20 3iq5B1 ALA 40 HA -0.14 -0.00 0.45 -0.75 4.34 3.90 3iq5B1 ALA 40 HB3 -0.42 -0.02 0.07 -0.04 1.41 1.01 3iq5B1 TRP 41 H -0.16 0.41 -0.37 -0.55 7.97 7.30 3iq5B1 TRP 41 HA -0.51 -0.05 0.36 -0.75 4.62 3.67 3iq5B1 TRP 41 HB2 -0.17 0.09 0.17 -0.04 3.23 3.28 3iq5B1 TRP 41 HB3 -0.10 0.08 0.08 -0.04 3.23 3.26 3iq5B1 TRP 41 HD1 0.09 0.00 0.21 -0.04 7.22 7.48 3iq5B1 TRP 41 HE1 0.10 -0.04 -0.04 -0.04 10.20 10.18 3iq5B1 TRP 41 HE3 0.00 0.05 0.04 -0.04 7.59 7.64 3iq5B1 TRP 41 HZ2 0.22 -0.03 -0.02 -0.04 7.44 7.56 3iq5B1 TRP 41 HZ3 0.07 -0.03 -0.01 -0.04 7.13 7.11 3iq5B1 TRP 41 HH2 0.27 -0.04 -0.01 -0.04 7.19 7.37 3iq5B1 SER 42 H 0.03 0.26 -0.42 -0.55 8.46 7.78 3iq5B1 SER 42 HA 0.07 0.19 0.80 -0.75 4.49 4.79 3iq5B1 SER 42 HB2 -0.03 -0.06 0.14 -0.04 3.95 3.96 3iq5B1 SER 42 HB3 -0.09 -0.05 0.01 -0.04 3.93 3.76 3iq5B1 ALA 43 H 0.09 0.50 -0.20 -0.55 8.40 8.25 3iq5B1 ALA 43 HA 0.07 0.06 0.55 -0.75 4.34 4.27 3iq5B1 ALA 43 HB3 0.14 0.00 0.06 -0.04 1.41 1.56 3iq5B1 THR 44 H 0.04 0.11 0.14 -0.55 8.28 8.02 3iq5B1 THR 44 HA -0.13 0.27 0.91 -0.75 4.39 4.68 3iq5B1 THR 44 HB -0.03 -0.08 0.11 -0.04 4.32 4.28 3iq5B1 THR 44 HG23 -0.09 0.02 -0.19 -0.04 1.22 0.92 3iq5B1 PRO 45 HA -0.00 0.11 0.59 -0.51 4.44 4.62 3iq5B1 PRO 45 HB2 -0.04 0.03 0.05 -0.04 2.28 2.28 3iq5B1 PRO 45 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 3iq5B1 PRO 45 HG2 -0.41 -0.17 0.03 -0.04 2.03 1.45 3iq5B1 PRO 45 HG3 -1.21 0.11 0.01 -0.04 2.03 0.90 3iq5B1 PRO 45 HD2 -0.64 0.10 0.15 -0.04 3.68 3.25 3iq5B1 PRO 45 HD3 -1.46 0.28 0.03 -0.04 3.65 2.45 3iq5B1 PRO 46 HA -0.01 0.08 0.43 -0.51 4.44 4.43 3iq5B1 PRO 46 HB2 0.02 0.03 0.11 -0.04 2.28 2.39 3iq5B1 PRO 46 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 3iq5B1 PRO 46 HG2 0.03 0.02 0.12 -0.04 2.03 2.16 3iq5B1 PRO 46 HG3 0.02 0.05 0.15 -0.04 2.03 2.21 3iq5B1 PRO 46 HD2 0.04 0.11 0.23 -0.04 3.68 4.02 3iq5B1 PRO 46 HD3 0.04 0.14 0.29 -0.04 3.65 4.07 3iq5B1 LYS 47 H 0.00 0.14 -0.25 -0.55 8.42 7.77 3iq5B1 LYS 47 HA 0.01 0.04 0.35 -0.75 4.32 3.97 3iq5B1 LYS 47 HB2 0.06 0.13 0.16 -0.04 1.87 2.17 3iq5B1 LYS 47 HB3 0.08 0.02 -0.05 -0.04 1.79 1.80 3iq5B1 LYS 47 HG2 0.08 0.11 -0.06 -0.04 1.46 1.55 3iq5B1 LYS 47 HG3 0.05 -0.04 0.08 -0.04 1.46 1.50 3iq5B1 LYS 47 HD2 0.03 -0.08 -0.03 -0.04 1.69 1.57 3iq5B1 LYS 47 HD3 0.05 -0.06 -0.01 -0.04 1.68 1.61 3iq5B1 LYS 47 HE2 0.04 0.13 -0.07 -0.04 2.99 3.04 3iq5B1 LYS 47 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 3iq5B1 LEU 48 H -0.10 0.59 -0.35 -0.55 8.37 7.97 3iq5B1 LEU 48 HA -0.04 0.16 0.95 -0.75 4.35 4.67 3iq5B1 LEU 48 HB2 -0.27 0.09 0.02 -0.04 1.64 1.45 3iq5B1 LEU 48 HB3 -0.14 -0.10 0.12 -0.04 1.64 1.48 3iq5B1 LEU 48 HG -0.17 -0.02 -0.20 -0.04 1.64 1.21 3iq5B1 LEU 48 HD13 -0.70 -0.02 -0.16 -0.04 0.93 0.01 3iq5B1 LEU 48 HD23 0.06 0.06 -0.12 -0.04 0.89 0.85 3iq5B1 GLU 49 H -0.04 0.44 -0.14 -0.55 8.60 8.31 3iq5B1 GLU 49 HA -0.04 0.06 0.32 -0.75 4.29 3.87 3iq5B1 GLU 49 HB2 -0.02 0.06 0.10 -0.04 2.09 2.19 3iq5B1 GLU 49 HB3 -0.02 -0.04 0.06 -0.04 1.99 1.95 3iq5B1 GLU 49 HG2 -0.03 0.02 -0.14 -0.04 2.34 2.15 3iq5B1 GLU 49 HG3 -0.03 0.02 0.14 -0.04 2.34 2.43 3iq5B1 ASP 50 H -0.02 0.06 -0.47 -0.55 8.40 7.42 3iq5B1 ASP 50 HA -0.01 0.25 0.94 -0.75 4.63 5.05 3iq5B1 ASP 50 HB2 -0.00 -0.00 -0.00 -0.04 2.71 2.66 3iq5B1 ASP 50 HB3 -0.00 -0.03 0.13 -0.04 2.70 2.75 3iq5B1 LYS 51 H -0.03 0.50 -0.17 -0.55 8.42 8.17 3iq5B1 LYS 51 HA -0.01 0.04 0.65 -0.75 4.32 4.25 3iq5B1 LYS 51 HB2 -0.04 0.16 0.07 -0.04 1.87 2.02 3iq5B1 LYS 51 HB3 -0.01 -0.13 0.14 -0.04 1.79 1.75 3iq5B1 LYS 51 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.36 3iq5B1 LYS 51 HG3 -0.02 -0.01 0.09 -0.04 1.46 1.48 3iq5B1 LYS 51 HD2 0.02 -0.10 0.07 -0.04 1.69 1.64 3iq5B1 LYS 51 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 3iq5B1 LYS 51 HE2 0.02 0.03 0.01 -0.04 2.99 3.02 3iq5B1 LYS 51 HE3 0.04 0.04 0.05 -0.04 2.99 3.07 3iq5B1 SER 52 H -0.00 0.04 0.18 -0.55 8.46 8.13 3iq5B1 SER 52 HA -0.01 0.20 0.54 -0.75 4.49 4.48 3iq5B1 SER 52 HB2 -0.00 0.09 0.12 -0.04 3.95 4.12 3iq5B1 SER 52 HB3 -0.00 -0.04 0.17 -0.04 3.93 4.01 3iq5B1 PRO 53 HA 0.00 0.14 0.39 -0.51 4.44 4.46 3iq5B1 PRO 53 HB2 0.00 -0.02 0.04 -0.04 2.28 2.26 3iq5B1 PRO 53 HB3 0.00 0.09 0.09 -0.04 2.02 2.16 3iq5B1 PRO 53 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 3iq5B1 PRO 53 HG3 -0.01 0.13 0.10 -0.04 2.03 2.21 3iq5B1 PRO 53 HD2 -0.00 0.03 0.22 -0.04 3.68 3.88 3iq5B1 PRO 53 HD3 -0.01 0.22 0.27 -0.04 3.65 4.09 3iq5B1 ASP 54 H 0.01 0.04 -0.34 -0.55 8.40 7.56 3iq5B1 ASP 54 HA 0.03 0.19 0.55 -0.75 4.63 4.65 3iq5B1 ASP 54 HB2 -0.00 -0.03 -0.05 -0.04 2.71 2.59 3iq5B1 ASP 54 HB3 -0.00 0.02 0.10 -0.04 2.70 2.77 3iq5B1 SER 55 H 0.01 0.65 -0.48 -0.55 8.46 8.09 3iq5B1 SER 55 HA 0.01 0.07 0.38 -0.75 4.49 4.19 3iq5B1 SER 55 HB2 0.02 -0.04 0.18 -0.04 3.95 4.07 3iq5B1 SER 55 HB3 0.00 -0.08 0.22 -0.04 3.93 4.04 3iq5B1 PRO 56 HA 0.06 0.14 0.50 -0.51 4.44 4.62 3iq5B1 PRO 56 HB2 0.06 0.02 0.08 -0.04 2.28 2.40 3iq5B1 PRO 56 HB3 0.04 0.06 0.12 -0.04 2.02 2.19 3iq5B1 PRO 56 HG2 0.02 0.05 0.12 -0.04 2.03 2.18 3iq5B1 PRO 56 HG3 -0.00 0.09 0.12 -0.04 2.03 2.19 3iq5B1 PRO 56 HD2 0.03 0.06 0.26 -0.04 3.68 3.98 3iq5B1 PRO 56 HD3 0.01 0.14 0.25 -0.04 3.65 4.02 3iq5B1 GLU 57 H 0.06 0.12 -0.12 -0.55 8.60 8.11 3iq5B1 GLU 57 HA 0.13 0.09 0.36 -0.75 4.29 4.12 3iq5B1 GLU 57 HB2 0.00 -0.06 0.09 -0.04 2.09 2.09 3iq5B1 GLU 57 HB3 -0.07 0.09 -0.05 -0.04 1.99 1.91 3iq5B1 GLU 57 HG2 0.18 0.10 0.03 -0.04 2.34 2.61 3iq5B1 GLU 57 HG3 0.22 0.01 0.03 -0.04 2.34 2.56 3iq5B1 MET 58 H -0.00 0.09 -0.23 -0.55 8.47 7.77 3iq5B1 MET 58 HA -0.05 0.05 0.44 -0.75 4.52 4.21 3iq5B1 MET 58 HB2 0.02 0.07 0.02 -0.04 2.15 2.23 3iq5B1 MET 58 HB3 0.05 0.11 0.05 -0.04 2.03 2.20 3iq5B1 MET 58 HG2 -0.07 -0.12 -0.02 -0.04 2.63 2.37 3iq5B1 MET 58 HG3 -0.03 0.04 -0.08 -0.04 2.56 2.45 3iq5B1 MET 58 HE3 0.04 0.02 0.04 -0.04 2.10 2.16 3iq5B1 HIS 59 H 0.16 0.43 -0.39 -0.55 8.41 8.06 3iq5B1 HIS 59 HA 0.09 0.06 0.45 -0.75 4.63 4.48 3iq5B1 HIS 59 HB2 0.03 0.10 0.06 -0.04 3.26 3.40 3iq5B1 HIS 59 HB3 0.03 0.08 0.18 -0.04 3.20 3.44 3iq5B1 HIS 59 HD2 0.02 0.02 0.02 -0.04 6.97 6.99 3iq5B1 HIS 59 HE1 -0.12 -0.03 -0.04 -0.04 7.75 7.52 3iq5B1 ASP 60 H 0.15 0.68 -0.03 -0.55 8.40 8.65 3iq5B1 ASP 60 HA 0.07 -0.01 0.47 -0.75 4.63 4.40 3iq5B1 ASP 60 HB2 0.18 0.02 0.12 -0.04 2.71 2.98 3iq5B1 ASP 60 HB3 0.24 0.10 0.15 -0.04 2.70 3.15 3iq5B1 PHE 61 H 0.08 0.62 -0.16 -0.55 8.34 8.32 3iq5B1 PHE 61 HA -0.06 -0.03 0.44 -0.75 4.62 4.21 3iq5B1 PHE 61 HB2 -0.51 0.04 0.11 -0.04 3.15 2.75 3iq5B1 PHE 61 HB3 -0.07 0.18 0.20 -0.04 3.06 3.33 3iq5B1 PHE 61 HD2 -0.01 0.06 -0.03 -0.04 7.28 7.26 3iq5B1 PHE 61 HE2 0.20 0.07 -0.09 -0.04 7.38 7.52 3iq5B1 PHE 61 HZ 0.28 -0.10 -0.10 -0.04 7.32 7.35 3iq5B1 ARG 62 H 0.24 0.59 -0.08 -0.55 8.46 8.66 3iq5B1 ARG 62 HA 0.47 0.13 0.52 -0.75 4.34 4.71 3iq5B1 ARG 62 HB2 0.17 0.08 0.21 -0.04 1.90 2.32 3iq5B1 ARG 62 HB3 0.47 -0.11 0.04 -0.04 1.80 2.16 3iq5B1 ARG 62 HG2 0.37 0.27 0.17 -0.04 1.67 2.44 3iq5B1 ARG 62 HG3 0.28 0.14 0.15 -0.04 1.67 2.19 3iq5B1 ARG 62 HD2 0.06 -0.09 0.02 -0.04 3.22 3.17 3iq5B1 ARG 62 HD3 0.07 -0.00 0.03 -0.04 3.22 3.28 3iq5B1 HIS 63 H 0.10 0.54 -0.22 -0.55 8.41 8.29 3iq5B1 HIS 63 HA 0.08 -0.03 0.41 -0.75 4.63 4.34 3iq5B1 HIS 63 HB2 -0.25 0.15 0.17 -0.04 3.26 3.29 3iq5B1 HIS 63 HB3 -0.02 0.16 0.17 -0.04 3.20 3.47 3iq5B1 HIS 63 HD2 -0.29 0.01 0.03 -0.04 6.97 6.67 3iq5B1 HIS 63 HE1 0.17 -0.02 -0.02 -0.04 7.75 7.83 3iq5B1 GLY 64 H -0.01 0.55 -0.29 -0.55 8.43 8.13 3iq5B1 GLY 64 HA2 -0.11 -0.04 0.41 -0.51 4.01 3.75 3iq5B1 GLY 64 HA3 -0.28 0.11 0.32 -0.51 4.01 3.64 3iq5B1 PHE 65 H -0.27 0.48 -0.12 -0.55 8.34 7.87 3iq5B1 PHE 65 HA -0.36 -0.05 0.50 -0.75 4.62 3.96 3iq5B1 PHE 65 HB2 -0.56 0.21 0.16 -0.04 3.15 2.93 3iq5B1 PHE 65 HB3 -0.61 -0.03 0.01 -0.04 3.06 2.39 3iq5B1 PHE 65 HD2 -0.26 0.03 0.02 -0.04 7.28 7.03 3iq5B1 PHE 65 HE2 -0.52 -0.02 -0.08 -0.04 7.38 6.71 3iq5B1 PHE 65 HZ -0.08 -0.08 -0.08 -0.04 7.32 7.04 3iq5B1 TRP 66 H -0.18 0.50 -0.20 -0.55 7.97 7.54 3iq5B1 TRP 66 HA -0.99 0.00 0.43 -0.75 4.62 3.31 3iq5B1 TRP 66 HB2 -0.08 0.04 0.10 -0.04 3.23 3.25 3iq5B1 TRP 66 HB3 -0.39 0.18 0.21 -0.04 3.23 3.19 3iq5B1 TRP 66 HD1 0.18 0.01 0.02 -0.04 7.22 7.39 3iq5B1 TRP 66 HE1 0.08 -0.02 -0.01 -0.04 10.20 10.21 3iq5B1 TRP 66 HE3 -0.63 0.11 -0.04 -0.04 7.59 6.98 3iq5B1 TRP 66 HZ2 0.02 -0.02 -0.02 -0.04 7.44 7.38 3iq5B1 TRP 66 HZ3 -0.05 -0.01 -0.03 -0.04 7.13 7.00 3iq5B1 TRP 66 HH2 0.02 -0.02 -0.02 -0.04 7.19 7.13 3iq5B1 ILE 67 H -0.17 0.64 -0.09 -0.55 8.25 8.08 3iq5B1 ILE 67 HA -0.63 -0.00 0.42 -0.75 4.18 3.21 3iq5B1 ILE 67 HB -0.19 0.19 0.20 -0.04 1.89 2.06 3iq5B1 ILE 67 HG12 -0.01 -0.07 0.04 -0.04 1.49 1.41 3iq5B1 ILE 67 HG13 -0.17 0.24 0.09 -0.04 1.21 1.33 3iq5B1 ILE 67 HG23 -0.17 -0.03 -0.15 -0.04 0.93 0.53 3iq5B1 ILE 67 HD13 0.12 -0.02 -0.01 -0.04 0.88 0.92 3iq5B1 LEU 68 H -0.30 0.67 -0.03 -0.55 8.37 8.16 3iq5B1 LEU 68 HA -0.22 -0.03 0.38 -0.75 4.35 3.72 3iq5B1 LEU 68 HB2 -0.24 0.11 0.10 -0.04 1.64 1.56 3iq5B1 LEU 68 HB3 -0.18 0.08 0.10 -0.04 1.64 1.60 3iq5B1 LEU 68 HG -0.13 -0.07 -0.12 -0.04 1.64 1.28 3iq5B1 LEU 68 HD13 -0.15 -0.02 -0.00 -0.04 0.93 0.72 3iq5B1 LEU 68 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 3iq5B1 ILE 69 H -0.43 0.71 -0.19 -0.55 8.25 7.79 3iq5B1 ILE 69 HA -0.36 -0.03 0.45 -0.75 4.18 3.49 3iq5B1 ILE 69 HB -0.66 0.17 0.16 -0.04 1.89 1.52 3iq5B1 ILE 69 HG12 -0.27 -0.08 0.02 -0.04 1.49 1.12 3iq5B1 ILE 69 HG13 -0.37 0.10 0.05 -0.04 1.21 0.95 3iq5B1 ILE 69 HG23 -0.58 -0.03 -0.09 -0.04 0.93 0.20 3iq5B1 ILE 69 HD13 -0.66 -0.00 -0.20 -0.04 0.88 -0.02 3iq5B1 GLY 70 H -0.61 0.53 -0.19 -0.55 8.43 7.62 3iq5B1 GLY 70 HA2 -0.38 -0.01 0.47 -0.51 4.01 3.58 3iq5B1 GLY 70 HA3 -0.52 0.09 0.33 -0.51 4.01 3.40 3iq5B1 GLN 71 H -0.30 0.62 -0.06 -0.55 8.47 8.19 3iq5B1 GLN 71 HA -0.13 -0.02 0.42 -0.75 4.36 3.87 3iq5B1 GLN 71 HB2 -0.16 0.13 0.17 -0.04 2.15 2.25 3iq5B1 GLN 71 HB3 -0.11 -0.06 0.04 -0.04 2.02 1.86 3iq5B1 GLN 71 HG2 -0.13 -0.06 0.02 -0.04 2.40 2.19 3iq5B1 GLN 71 HG3 -0.21 0.20 0.07 -0.04 2.39 2.40 3iq5B1 GLN 71 HE21 -0.08 -0.02 -0.05 -0.04 6.97 6.78 3iq5B1 GLN 71 HE22 -0.09 -0.01 -0.04 -0.04 7.69 7.51 3iq5B1 ILE 72 H -0.19 0.64 -0.16 -0.55 8.25 7.99 3iq5B1 ILE 72 HA -0.05 -0.00 0.42 -0.75 4.18 3.79 3iq5B1 ILE 72 HB -0.15 0.12 0.17 -0.04 1.89 1.98 3iq5B1 ILE 72 HG12 -0.06 -0.08 -0.02 -0.04 1.49 1.30 3iq5B1 ILE 72 HG13 -0.13 0.33 0.06 -0.04 1.21 1.43 3iq5B1 ILE 72 HG23 0.03 -0.04 -0.13 -0.04 0.93 0.75 3iq5B1 ILE 72 HD13 -0.08 -0.04 -0.22 -0.04 0.88 0.50 3iq5B1 HIS 73 H -0.11 0.73 -0.01 -0.55 8.41 8.46 3iq5B1 HIS 73 HA -0.04 -0.03 0.42 -0.75 4.63 4.24 3iq5B1 HIS 73 HB2 -0.11 0.14 0.20 -0.04 3.26 3.45 3iq5B1 HIS 73 HB3 -0.06 -0.07 0.02 -0.04 3.20 3.05 3iq5B1 HIS 73 HD2 -0.04 -0.08 -0.04 -0.04 6.97 6.75 3iq5B1 HIS 73 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 3iq5B1 ASP 74 H -0.01 0.62 -0.22 -0.55 8.40 8.24 3iq5B1 ASP 74 HA 0.03 0.01 0.44 -0.75 4.63 4.35 3iq5B1 ASP 74 HB2 -0.05 0.14 0.16 -0.04 2.71 2.92 3iq5B1 ASP 74 HB3 -0.01 -0.07 -0.00 -0.04 2.70 2.58 3iq5B1 ALA 75 H -0.00 0.60 -0.14 -0.55 8.40 8.32 3iq5B1 ALA 75 HA 0.00 -0.02 0.49 -0.75 4.34 4.06 3iq5B1 ALA 75 HB3 -0.01 0.05 0.11 -0.04 1.41 1.51 3iq5B1 LEU 76 H 0.04 0.60 -0.18 -0.55 8.37 8.28 3iq5B1 LEU 76 HA 0.00 -0.03 0.45 -0.75 4.35 4.01 3iq5B1 LEU 76 HB2 0.03 0.03 0.03 -0.04 1.64 1.69 3iq5B1 LEU 76 HB3 0.03 0.17 0.15 -0.04 1.64 1.96 3iq5B1 LEU 76 HG -0.01 -0.00 -0.14 -0.04 1.64 1.45 3iq5B1 LEU 76 HD13 -0.00 -0.03 0.08 -0.04 0.93 0.93 3iq5B1 LEU 76 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 3iq5B1 HIS 77 H 0.11 0.53 -0.22 -0.55 8.41 8.28 3iq5B1 HIS 77 HA -0.03 0.02 0.39 -0.75 4.63 4.26 3iq5B1 HIS 77 HB2 -0.02 0.05 0.11 -0.04 3.26 3.36 3iq5B1 HIS 77 HB3 -0.02 0.17 0.17 -0.04 3.20 3.48 3iq5B1 HIS 77 HD2 -0.02 0.01 -0.11 -0.04 6.97 6.80 3iq5B1 HIS 77 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 3iq5B1 LEU 78 H 0.04 0.48 -0.17 -0.55 8.37 8.18 3iq5B1 LEU 78 HA -0.11 0.03 0.40 -0.75 4.35 3.92 3iq5B1 LEU 78 HB2 -0.01 0.14 0.17 -0.04 1.64 1.90 3iq5B1 LEU 78 HB3 -0.03 -0.04 -0.04 -0.04 1.64 1.50 3iq5B1 LEU 78 HG 0.04 0.09 0.03 -0.04 1.64 1.77 3iq5B1 LEU 78 HD13 0.00 -0.03 -0.18 -0.04 0.93 0.68 3iq5B1 LEU 78 HD23 -0.00 -0.03 -0.00 -0.04 0.89 0.81 3iq5B1 ALA 79 H -0.03 0.59 -0.25 -0.55 8.40 8.17 3iq5B1 ALA 79 HA -0.04 -0.06 0.20 -0.75 4.34 3.69 3iq5B1 ALA 79 HB3 -0.02 0.03 0.06 -0.04 1.41 1.45 3iq5B1 ASN 80 H -0.07 0.78 -0.14 -0.55 8.53 8.55 3iq5B1 ASN 80 HA -0.05 -0.05 0.40 -0.75 4.76 4.31 3iq5B1 ASN 80 HB2 -0.07 0.14 0.17 -0.04 2.88 3.08 3iq5B1 ASN 80 HB3 -0.06 -0.04 0.07 -0.04 2.79 2.72 3iq5B1 ASN 80 HD21 -0.02 -0.06 -0.01 -0.04 7.03 6.90 3iq5B1 ASN 80 HD22 -0.01 0.23 -0.05 -0.04 7.74 7.86 3iq5B1 GLU 81 H -0.15 0.33 -0.82 -0.55 8.60 7.41 3iq5B1 GLU 81 HA -0.11 0.15 0.82 -0.75 4.29 4.40 3iq5B1 GLU 81 HB2 -0.19 0.04 0.17 -0.04 2.09 2.08 3iq5B1 GLU 81 HB3 -0.12 -0.07 0.21 -0.04 1.99 1.97 3iq5B1 GLU 81 HG2 -0.24 0.01 -0.07 -0.04 2.34 2.00 3iq5B1 GLU 81 HG3 -0.68 0.31 -0.04 -0.04 2.34 1.89 3iq5B1 GLY 82 H -0.06 0.43 -0.32 -0.55 8.43 7.94 3iq5B1 GLY 82 HA2 -0.03 -0.07 0.38 -0.51 4.01 3.78 3iq5B1 GLY 82 HA3 -0.03 0.06 0.43 -0.51 4.01 3.96 3iq5B1 LYS 83 H -0.06 0.45 -0.54 -0.55 8.42 7.72 3iq5B1 LYS 83 HA -0.03 0.07 0.56 -0.75 4.32 4.17 3iq5B1 LYS 83 HB2 -0.04 0.02 0.13 -0.04 1.87 1.93 3iq5B1 LYS 83 HB3 -0.03 -0.15 0.09 -0.04 1.79 1.67 3iq5B1 LYS 83 HG2 -0.03 0.01 -0.01 -0.04 1.46 1.39 3iq5B1 LYS 83 HG3 -0.06 0.17 -0.01 -0.04 1.46 1.52 3iq5B1 LYS 83 HD2 -0.04 -0.02 0.05 -0.04 1.69 1.64 3iq5B1 LYS 83 HD3 -0.02 -0.07 0.02 -0.04 1.68 1.57 3iq5B1 LYS 83 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 3iq5B1 LYS 83 HE3 -0.04 0.05 0.04 -0.04 2.99 3.00 3iq5B1 VAL 84 H -0.02 0.52 0.11 -0.55 8.24 8.30 3iq5B1 VAL 84 HA -0.02 0.06 0.30 -0.75 4.13 3.72 3iq5B1 VAL 84 HB -0.01 0.00 0.13 -0.04 2.12 2.19 3iq5B1 VAL 84 HG13 -0.01 0.02 -0.27 -0.04 0.97 0.67 3iq5B1 VAL 84 HG23 -0.02 0.05 -0.04 -0.04 0.95 0.91 3iq5B1 LYS 85 H -0.01 0.17 0.01 -0.55 8.42 8.03 3iq5B1 LYS 85 HA -0.01 0.14 0.34 -0.75 4.32 4.04 3iq5B1 LYS 85 HB2 -0.01 0.04 0.10 -0.04 1.87 1.96 3iq5B1 LYS 85 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 3iq5B1 LYS 85 HG2 -0.01 -0.01 -0.11 -0.04 1.46 1.29 3iq5B1 LYS 85 HG3 -0.01 0.05 0.03 -0.04 1.46 1.49 3iq5B1 LYS 85 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 3iq5B1 LYS 85 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 3iq5B1 LYS 85 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3iq5B1 LYS 85 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 3iq5B1 GLU 86 H -0.01 0.07 -0.41 -0.55 8.60 7.70 3iq5B1 GLU 86 HA -0.01 0.09 0.46 -0.75 4.29 4.08 3iq5B1 GLU 86 HB2 -0.02 0.08 0.04 -0.04 2.09 2.16 3iq5B1 GLU 86 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.95 3iq5B1 GLU 86 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.32 3iq5B1 GLU 86 HG3 -0.01 -0.08 -0.02 -0.04 2.34 2.19 3iq5B1 ALA 87 H -0.02 0.61 -0.11 -0.55 8.40 8.34 3iq5B1 ALA 87 HA -0.01 0.00 0.44 -0.75 4.34 4.02 3iq5B1 ALA 87 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 3iq5B1 GLN 88 H -0.01 0.73 -0.16 -0.55 8.47 8.48 3iq5B1 GLN 88 HA -0.01 0.01 0.37 -0.75 4.36 3.98 3iq5B1 GLN 88 HB2 -0.01 0.08 0.07 -0.04 2.15 2.25 3iq5B1 GLN 88 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.96 3iq5B1 GLN 88 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.36 3iq5B1 GLN 88 HG3 -0.01 0.21 -0.01 -0.04 2.39 2.53 3iq5B1 GLN 88 HE21 -0.01 0.04 -0.13 -0.04 6.97 6.83 3iq5B1 GLN 88 HE22 -0.01 0.52 0.04 -0.04 7.69 8.20 3iq5B1 ALA 89 H -0.01 0.38 -0.30 -0.55 8.40 7.92 3iq5B1 ALA 89 HA -0.01 0.02 0.48 -0.75 4.34 4.08 3iq5B1 ALA 89 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 3iq5B1 ALA 90 H -0.02 0.67 -0.11 -0.55 8.40 8.40 3iq5B1 ALA 90 HA -0.02 0.01 0.48 -0.75 4.34 4.04 3iq5B1 ALA 90 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 3iq5B1 ALA 91 H -0.02 0.50 -0.20 -0.55 8.40 8.13 3iq5B1 ALA 91 HA -0.03 -0.01 0.38 -0.75 4.34 3.92 3iq5B1 ALA 91 HB3 -0.02 0.05 0.09 -0.04 1.41 1.49 3iq5B1 GLU 92 H -0.02 0.50 -0.19 -0.55 8.60 8.35 3iq5B1 GLU 92 HA -0.02 0.01 0.41 -0.75 4.29 3.95 3iq5B1 GLU 92 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 3iq5B1 GLU 92 HB3 -0.02 0.13 0.14 -0.04 1.99 2.21 3iq5B1 GLU 92 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 3iq5B1 GLU 92 HG3 -0.01 -0.03 -0.14 -0.04 2.34 2.12 3iq5B1 GLN 93 H -0.03 0.38 -0.37 -0.55 8.47 7.90 3iq5B1 GLN 93 HA -0.03 0.03 0.47 -0.75 4.36 4.07 3iq5B1 GLN 93 HB2 -0.03 0.02 0.13 -0.04 2.15 2.23 3iq5B1 GLN 93 HB3 -0.03 0.17 0.20 -0.04 2.02 2.31 3iq5B1 GLN 93 HG2 -0.04 -0.05 -0.26 -0.04 2.40 2.01 3iq5B1 GLN 93 HG3 -0.03 -0.04 0.04 -0.04 2.39 2.32 3iq5B1 GLN 93 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.85 3iq5B1 GLN 93 HE22 -0.05 -0.03 -0.08 -0.04 7.69 7.50 3iq5B1 LEU 94 H -0.05 0.54 -0.08 -0.55 8.37 8.24 3iq5B1 LEU 94 HA -0.07 0.02 0.50 -0.75 4.35 4.04 3iq5B1 LEU 94 HB2 -0.10 -0.08 0.15 -0.04 1.64 1.56 3iq5B1 LEU 94 HB3 -0.08 0.05 0.09 -0.04 1.64 1.67 3iq5B1 LEU 94 HG -0.08 -0.04 -0.04 -0.04 1.64 1.44 3iq5B1 LEU 94 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.85 3iq5B1 LEU 94 HD23 -0.05 0.03 -0.16 -0.04 0.89 0.67 3iq5B1 LYS 95 H -0.04 0.43 -0.63 -0.55 8.42 7.63 3iq5B1 LYS 95 HA -0.05 0.01 0.39 -0.75 4.32 3.91 3iq5B1 LYS 95 HB2 -0.03 0.09 0.06 -0.04 1.87 1.96 3iq5B1 LYS 95 HB3 -0.02 -0.08 0.08 -0.04 1.79 1.72 3iq5B1 LYS 95 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.38 3iq5B1 LYS 95 HG3 -0.02 0.23 0.18 -0.04 1.46 1.80 3iq5B1 LYS 95 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.64 3iq5B1 LYS 95 HD3 -0.01 0.03 0.08 -0.04 1.68 1.74 3iq5B1 LYS 95 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 3iq5B1 LYS 95 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.92 3iq5B1 CYS 96 H -0.05 0.48 -0.30 -0.55 8.50 8.08 3iq5B1 CYS 96 HA -0.05 0.03 0.39 -0.75 4.58 4.20 3iq5B1 CYS 96 HB2 -0.04 0.05 0.13 -0.04 2.97 3.07 3iq5B1 CYS 96 HB3 -0.05 0.10 0.10 -0.04 2.97 3.08 3iq5B1 THR 97 H -0.09 0.32 -0.30 -0.55 8.28 7.67 3iq5B1 THR 97 HA -0.11 0.04 0.48 -0.75 4.39 4.05 3iq5B1 THR 97 HB -0.15 0.14 0.12 -0.04 4.32 4.40 3iq5B1 THR 97 HG23 -0.18 -0.02 -0.02 -0.04 1.22 0.95 3iq5B1 CYS 98 H -0.15 0.36 -0.10 -0.55 8.50 8.07 3iq5B1 CYS 98 HA -0.37 0.01 0.40 -0.75 4.58 3.88 3iq5B1 CYS 98 HB2 -0.14 0.13 0.15 -0.04 2.97 3.07 3iq5B1 CYS 98 HB3 -0.21 -0.05 0.04 -0.04 2.97 2.71 3iq5B1 ASN 99 H -0.13 0.75 -0.07 -0.55 8.53 8.53 3iq5B1 ASN 99 HA -0.04 -0.03 0.32 -0.75 4.76 4.26 3iq5B1 ASN 99 HB2 -0.06 0.11 0.20 -0.04 2.88 3.09 3iq5B1 ASN 99 HB3 -0.02 -0.04 -0.00 -0.04 2.79 2.68 3iq5B1 ASN 99 HD21 -0.01 -0.03 -0.08 -0.04 7.03 6.87 3iq5B1 ASN 99 HD22 -0.02 -0.03 -0.06 -0.04 7.74 7.59 3iq5B1 ALA 100 H -0.11 0.60 -0.17 -0.55 8.40 8.18 3iq5B1 ALA 100 HA -0.05 0.00 0.41 -0.75 4.34 3.94 3iq5B1 ALA 100 HB3 -0.06 0.01 0.11 -0.04 1.41 1.43 3iq5B1 CYS 101 H -0.18 0.58 -0.10 -0.55 8.50 8.24 3iq5B1 CYS 101 HA 0.02 0.03 0.46 -0.75 4.58 4.34 3iq5B1 CYS 101 HB2 -0.21 -0.00 0.12 -0.04 2.97 2.83 3iq5B1 CYS 101 HB3 -0.27 0.09 0.14 -0.04 2.97 2.89 3iq5B1 HIS 102 H -0.20 0.59 -0.14 -0.55 8.41 8.12 3iq5B1 HIS 102 HA 0.06 -0.08 0.36 -0.75 4.63 4.21 3iq5B1 HIS 102 HB2 -0.01 0.15 0.14 -0.04 3.26 3.50 3iq5B1 HIS 102 HB3 0.01 -0.05 0.01 -0.04 3.20 3.13 3iq5B1 HIS 102 HD2 0.05 -0.06 -0.08 -0.04 6.97 6.84 3iq5B1 HIS 102 HE1 0.00 -0.04 -0.06 -0.04 7.75 7.61 3iq5B1 GLN 103 H 0.02 0.54 -0.15 -0.55 8.47 8.34 3iq5B1 GLN 103 HA 0.01 -0.01 0.29 -0.75 4.36 3.90 3iq5B1 GLN 103 HB2 -0.01 -0.01 0.10 -0.04 2.15 2.20 3iq5B1 GLN 103 HB3 -0.05 0.09 0.12 -0.04 2.02 2.14 3iq5B1 GLN 103 HG2 -0.03 -0.06 -0.02 -0.04 2.40 2.24 3iq5B1 GLN 103 HG3 -0.05 0.02 -0.22 -0.04 2.39 2.10 3iq5B1 GLN 103 HE21 -0.01 -0.04 0.04 -0.04 6.97 6.91 3iq5B1 GLN 103 HE22 -0.03 0.04 0.09 -0.04 7.69 7.75 3iq5B1 LYS 104 H -0.15 0.36 -0.26 -0.55 8.42 7.81 3iq5B1 LYS 104 HA -0.28 0.07 0.66 -0.75 4.32 4.02 3iq5B1 LYS 104 HB2 -0.60 0.09 0.17 -0.04 1.87 1.49 3iq5B1 LYS 104 HB3 -1.56 -0.07 -0.00 -0.04 1.79 0.11 3iq5B1 LYS 104 HG2 -0.26 -0.07 0.02 -0.04 1.46 1.11 3iq5B1 LYS 104 HG3 -0.19 -0.03 -0.04 -0.04 1.46 1.15 3iq5B1 LYS 104 HD2 -0.07 -0.08 -0.01 -0.04 1.69 1.49 3iq5B1 LYS 104 HD3 -0.11 0.23 0.00 -0.04 1.68 1.76 3iq5B1 LYS 104 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 3iq5B1 LYS 104 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.89 3iq5B1 TYR 105 H -0.02 0.61 0.04 -0.55 8.29 8.37 3iq5B1 TYR 105 HA 0.06 0.25 1.07 -0.75 4.56 5.18 3iq5B1 TYR 105 HB2 0.27 0.03 -0.03 -0.04 3.06 3.29 3iq5B1 TYR 105 HB3 0.06 -0.12 0.06 -0.04 2.98 2.93 3iq5B1 TYR 105 HD2 0.15 0.04 -0.06 -0.04 7.15 7.24 3iq5B1 TYR 105 HE2 0.09 -0.04 -0.09 -0.04 6.85 6.77 3iq5B1 ARG 106 H 0.13 0.63 0.06 -0.55 8.46 8.72 3iq5B1 ARG 106 HA 0.13 0.07 0.50 -0.75 4.34 4.28 3iq5B1 ARG 106 HB2 0.12 -0.07 0.06 -0.04 1.90 1.97 3iq5B1 ARG 106 HB3 0.08 0.26 0.19 -0.04 1.80 2.30 3iq5B1 ARG 106 HG2 -0.00 0.01 0.04 -0.04 1.67 1.67 3iq5B1 ARG 106 HG3 -0.04 -0.05 0.03 -0.04 1.67 1.57 3iq5B1 ARG 106 HD2 -0.06 0.04 -0.01 -0.04 3.22 3.14 3iq5B1 ARG 106 HD3 -0.07 -0.01 -0.01 -0.04 3.22 3.09