============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 8 1.000 31.809 27.783 3.018 -99.200 -91.000 HIS 12 0.900 28.452 30.283 6.067 -99.200 -91.000 TYR 25 0.840 22.336 23.394 14.548 -99.200 -91.000 PHE 46 1.000 26.159 27.165 11.868 -99.200 -91.000 HIS 48 0.900 23.088 20.429 9.805 -99.200 -91.000 TYR 73 0.840 31.782 27.286 -9.411 -99.200 -91.000 TYR 76 0.840 26.405 19.208 -10.857 -99.200 -91.000 TYR 92 0.840 26.967 41.693 22.355 -99.200 -91.000 TYR 97 0.840 21.401 33.897 16.262 -99.200 -91.000 HIS 105 0.900 19.328 21.743 -5.727 -99.200 -91.000 TYR 115 0.840 37.392 27.956 -8.067 -99.200 -91.000 HIS 119 0.900 32.849 35.580 0.204 -99.200 -91.000 PHE 120 1.000 24.962 28.919 2.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i6hA1 LYS 1 HA 0.01 -0.08 0.21 -0.75 4.32 3.70 3i6hA1 LYS 1 HB2 0.01 -0.04 -0.00 -0.04 1.87 1.79 3i6hA1 LYS 1 HB3 0.01 0.06 -0.07 -0.04 1.79 1.75 3i6hA1 LYS 1 HG2 0.01 -0.00 0.04 -0.04 1.46 1.46 3i6hA1 LYS 1 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 3i6hA1 LYS 1 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 3i6hA1 LYS 1 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 3i6hA1 LYS 1 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 3i6hA1 LYS 1 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 3i6hA1 GLU 2 H 0.01 0.07 0.08 -0.55 8.60 8.22 3i6hA1 GLU 2 HA 0.01 0.02 0.49 -0.75 4.29 4.05 3i6hA1 GLU 2 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 3i6hA1 GLU 2 HB3 0.01 -0.00 0.09 -0.04 1.99 2.04 3i6hA1 GLU 2 HG2 0.01 0.07 -0.08 -0.04 2.34 2.30 3i6hA1 GLU 2 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 3i6hA1 THR 3 H 0.01 0.08 0.20 -0.55 8.28 8.02 3i6hA1 THR 3 HA 0.01 0.20 0.58 -0.75 4.39 4.43 3i6hA1 THR 3 HB 0.00 -0.03 0.18 -0.04 4.32 4.42 3i6hA1 THR 3 HG23 0.00 0.05 0.10 -0.04 1.22 1.34 3i6hA1 ALA 4 H -0.01 0.18 0.18 -0.55 8.40 8.21 3i6hA1 ALA 4 HA -0.00 0.15 0.46 -0.75 4.34 4.19 3i6hA1 ALA 4 HB3 -0.06 0.03 0.12 -0.04 1.41 1.45 3i6hA1 ALA 5 H -0.01 0.06 -0.09 -0.55 8.40 7.81 3i6hA1 ALA 5 HA -0.00 0.34 0.47 -0.75 4.34 4.40 3i6hA1 ALA 5 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 3i6hA1 ALA 6 H 0.02 0.02 -0.29 -0.55 8.40 7.60 3i6hA1 ALA 6 HA 0.05 0.07 0.49 -0.75 4.34 4.19 3i6hA1 ALA 6 HB3 0.02 0.02 0.09 -0.04 1.41 1.49 3i6hA1 LYS 7 H 0.04 0.55 -0.19 -0.55 8.42 8.26 3i6hA1 LYS 7 HA 0.00 0.04 0.49 -0.75 4.32 4.10 3i6hA1 LYS 7 HB2 0.02 0.03 0.04 -0.04 1.87 1.92 3i6hA1 LYS 7 HB3 0.05 0.11 0.13 -0.04 1.79 2.03 3i6hA1 LYS 7 HG2 0.01 -0.01 -0.14 -0.04 1.46 1.29 3i6hA1 LYS 7 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.46 3i6hA1 LYS 7 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 3i6hA1 LYS 7 HD3 0.06 0.02 -0.00 -0.04 1.68 1.71 3i6hA1 LYS 7 HE2 0.04 -0.00 -0.00 -0.04 2.99 2.98 3i6hA1 LYS 7 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 3i6hA1 PHE 8 H 0.18 0.51 -0.19 -0.55 8.34 8.28 3i6hA1 PHE 8 HA 0.13 0.01 0.39 -0.75 4.62 4.39 3i6hA1 PHE 8 HB2 0.02 0.02 -0.10 -0.04 3.15 3.04 3i6hA1 PHE 8 HB3 0.01 0.21 0.10 -0.04 3.06 3.34 3i6hA1 PHE 8 HD2 0.09 -0.01 -0.43 -0.04 7.28 6.88 3i6hA1 PHE 8 HE2 0.07 -0.03 -0.28 -0.04 7.38 7.10 3i6hA1 PHE 8 HZ 0.14 -0.02 -0.13 -0.04 7.32 7.27 3i6hA1 GLU 9 H 0.19 0.45 -0.19 -0.55 8.60 8.51 3i6hA1 GLU 9 HA 0.11 -0.05 0.42 -0.75 4.29 4.02 3i6hA1 GLU 9 HB2 0.07 0.12 0.22 -0.04 2.09 2.46 3i6hA1 GLU 9 HB3 0.06 -0.05 0.04 -0.04 1.99 2.00 3i6hA1 GLU 9 HG2 0.13 -0.10 0.04 -0.04 2.34 2.37 3i6hA1 GLU 9 HG3 0.20 0.13 0.08 -0.04 2.34 2.72 3i6hA1 ARG 10 H -0.01 0.55 -0.09 -0.55 8.46 8.37 3i6hA1 ARG 10 HA -0.01 0.00 0.38 -0.75 4.34 3.95 3i6hA1 ARG 10 HB2 -0.01 -0.07 0.13 -0.04 1.90 1.91 3i6hA1 ARG 10 HB3 -0.04 0.05 0.18 -0.04 1.80 1.94 3i6hA1 ARG 10 HG2 -0.04 0.10 -0.16 -0.04 1.67 1.52 3i6hA1 ARG 10 HG3 -0.02 -0.07 0.09 -0.04 1.67 1.63 3i6hA1 ARG 10 HD2 -0.02 0.14 -0.01 -0.04 3.22 3.29 3i6hA1 ARG 10 HD3 -0.01 -0.11 0.01 -0.04 3.22 3.07 3i6hA1 GLN 11 H -0.21 0.53 -0.15 -0.55 8.47 8.08 3i6hA1 GLN 11 HA -0.32 0.09 0.50 -0.75 4.36 3.88 3i6hA1 GLN 11 HB2 -0.62 0.05 0.12 -0.04 2.15 1.66 3i6hA1 GLN 11 HB3 -0.99 -0.09 0.04 -0.04 2.02 0.94 3i6hA1 GLN 11 HG2 -0.22 0.01 0.00 -0.04 2.40 2.15 3i6hA1 GLN 11 HG3 -0.16 0.09 0.07 -0.04 2.39 2.34 3i6hA1 GLN 11 HE21 -0.03 -0.05 0.02 -0.04 6.97 6.87 3i6hA1 GLN 11 HE22 -0.08 0.03 0.02 -0.04 7.69 7.62 3i6hA1 HIS 12 H -0.39 0.42 -0.15 -0.55 8.41 7.76 3i6hA1 HIS 12 HA -0.56 0.35 1.12 -0.75 4.63 4.78 3i6hA1 HIS 12 HB2 -1.35 0.07 0.03 -0.04 3.26 1.97 3i6hA1 HIS 12 HB3 -0.58 -0.13 0.12 -0.04 3.20 2.56 3i6hA1 HIS 12 HD2 -0.52 -0.02 -0.04 -0.04 6.97 6.35 3i6hA1 HIS 12 HE1 -0.25 -0.08 0.07 -0.04 7.75 7.44 3i6hA1 MET 13 H -0.05 0.57 0.12 -0.55 8.47 8.56 3i6hA1 MET 13 HA 0.03 0.13 1.05 -0.75 4.52 4.98 3i6hA1 MET 13 HB2 0.04 0.20 0.25 -0.04 2.15 2.60 3i6hA1 MET 13 HB3 0.06 -0.13 0.05 -0.04 2.03 1.97 3i6hA1 MET 13 HG2 0.06 0.06 -0.06 -0.04 2.63 2.65 3i6hA1 MET 13 HG3 0.14 -0.09 0.04 -0.04 2.56 2.61 3i6hA1 MET 13 HE3 0.08 -0.01 -0.13 -0.04 2.10 2.01 3i6hA1 ASP 14 H 0.01 0.67 0.14 -0.55 8.40 8.67 3i6hA1 ASP 14 HA 0.02 0.10 0.44 -0.75 4.63 4.44 3i6hA1 ASP 14 HB2 -0.10 0.16 -0.08 -0.04 2.71 2.65 3i6hA1 ASP 14 HB3 -0.07 -0.03 -0.04 -0.04 2.70 2.53 3i6hA1 SER 15 H 0.04 0.17 0.00 -0.55 8.46 8.13 3i6hA1 SER 15 HA 0.08 0.17 0.36 -0.75 4.49 4.34 3i6hA1 SER 15 HB2 0.04 -0.00 -0.02 -0.04 3.95 3.93 3i6hA1 SER 15 HB3 0.05 -0.07 -0.01 -0.04 3.93 3.85 3i6hA1 SER 16 H 0.06 0.07 -0.43 -0.55 8.46 7.61 3i6hA1 SER 16 HA 0.03 0.11 0.33 -0.75 4.49 4.21 3i6hA1 SER 16 HB2 0.02 0.02 0.06 -0.04 3.95 4.01 3i6hA1 SER 16 HB3 0.02 -0.02 0.00 -0.04 3.93 3.89 3i6hA1 THR 17 H 0.11 0.29 -0.35 -0.55 8.28 7.78 3i6hA1 THR 17 HA -0.00 0.17 0.79 -0.75 4.39 4.59 3i6hA1 THR 17 HB -0.07 0.02 0.05 -0.04 4.32 4.28 3i6hA1 THR 17 HG23 0.05 -0.01 -0.27 -0.04 1.22 0.95 3i6hA1 SER 18 H -0.07 0.15 0.11 -0.55 8.46 8.10 3i6hA1 SER 18 HA -0.03 0.19 0.61 -0.75 4.49 4.52 3i6hA1 SER 18 HB2 -0.05 0.01 0.10 -0.04 3.95 3.97 3i6hA1 SER 18 HB3 -0.03 0.00 0.08 -0.04 3.93 3.94 3i6hA1 ALA 19 H -0.31 0.14 -0.16 -0.55 8.40 7.53 3i6hA1 ALA 19 HA -0.85 0.08 0.41 -0.75 4.34 3.23 3i6hA1 ALA 19 HB3 -0.19 0.06 -0.18 -0.04 1.41 1.06 3i6hA1 ALA 20 H -0.50 0.16 0.02 -0.55 8.40 7.54 3i6hA1 ALA 20 HA -0.55 0.01 0.56 -0.75 4.34 3.61 3i6hA1 ALA 20 HB3 -0.36 0.02 0.05 -0.04 1.41 1.07 3i6hA1 SER 21 H -0.07 0.10 0.20 -0.55 8.46 8.15 3i6hA1 SER 21 HA -0.07 0.22 0.64 -0.75 4.49 4.54 3i6hA1 SER 21 HB2 -0.03 0.02 0.13 -0.04 3.95 4.03 3i6hA1 SER 21 HB3 -0.05 0.07 0.04 -0.04 3.93 3.95 3i6hA1 SER 22 H 0.01 0.09 -0.04 -0.55 8.46 7.97 3i6hA1 SER 22 HA 0.01 0.21 0.47 -0.75 4.49 4.43 3i6hA1 SER 22 HB2 0.02 0.06 0.18 -0.04 3.95 4.16 3i6hA1 SER 22 HB3 0.02 0.13 -0.35 -0.04 3.93 3.69 3i6hA1 SER 23 H 0.03 0.25 0.17 -0.55 8.46 8.36 3i6hA1 SER 23 HA 0.06 0.12 0.44 -0.75 4.49 4.35 3i6hA1 SER 23 HB2 0.04 0.05 0.15 -0.04 3.95 4.15 3i6hA1 SER 23 HB3 0.03 0.07 0.17 -0.04 3.93 4.16 3i6hA1 ASN 24 H 0.05 0.05 -0.38 -0.55 8.53 7.70 3i6hA1 ASN 24 HA 0.05 0.20 0.65 -0.75 4.76 4.91 3i6hA1 ASN 24 HB2 0.03 0.00 -0.02 -0.04 2.88 2.85 3i6hA1 ASN 24 HB3 0.01 0.03 0.07 -0.04 2.79 2.86 3i6hA1 ASN 24 HD21 0.01 0.05 -0.01 -0.04 7.03 7.04 3i6hA1 ASN 24 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 3i6hA1 TYR 25 H 0.16 0.42 -0.31 -0.55 8.29 8.00 3i6hA1 TYR 25 HA -0.04 0.06 0.35 -0.75 4.56 4.17 3i6hA1 TYR 25 HB2 -0.02 -0.12 0.14 -0.04 3.06 3.01 3i6hA1 TYR 25 HB3 -0.00 0.07 0.08 -0.04 2.98 3.09 3i6hA1 TYR 25 HD2 -0.02 -0.02 -0.14 -0.04 7.15 6.94 3i6hA1 TYR 25 HE2 -0.03 0.06 -0.14 -0.04 6.85 6.70 3i6hA1 CYS 26 H 0.16 0.19 -0.27 -0.55 8.50 8.04 3i6hA1 CYS 26 HA -0.13 0.09 0.27 -0.75 4.58 4.05 3i6hA1 CYS 26 HB2 0.15 0.05 -0.18 -0.04 2.97 2.95 3i6hA1 CYS 26 HB3 -0.02 0.04 -0.18 -0.04 2.97 2.77 3i6hA1 ASN 27 H 0.06 0.15 -0.18 -0.55 8.53 8.01 3i6hA1 ASN 27 HA 0.14 0.04 0.32 -0.75 4.76 4.51 3i6hA1 ASN 27 HB2 0.03 0.07 0.11 -0.04 2.88 3.05 3i6hA1 ASN 27 HB3 0.04 0.06 -0.02 -0.04 2.79 2.83 3i6hA1 ASN 27 HD21 0.06 -0.01 0.07 -0.04 7.03 7.10 3i6hA1 ASN 27 HD22 0.04 0.00 0.05 -0.04 7.74 7.79 3i6hA1 GLN 28 H -0.10 0.41 -0.34 -0.55 8.47 7.90 3i6hA1 GLN 28 HA -0.08 0.06 0.38 -0.75 4.36 3.96 3i6hA1 GLN 28 HB2 -0.20 0.09 0.11 -0.04 2.15 2.11 3i6hA1 GLN 28 HB3 -0.14 -0.03 -0.01 -0.04 2.02 1.81 3i6hA1 GLN 28 HG2 -0.05 -0.00 -0.01 -0.04 2.40 2.29 3i6hA1 GLN 28 HG3 -0.05 0.02 0.00 -0.04 2.39 2.33 3i6hA1 GLN 28 HE21 -0.01 -0.05 -0.09 -0.04 6.97 6.78 3i6hA1 GLN 28 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.58 3i6hA1 MET 29 H -0.40 0.55 -0.02 -0.55 8.47 8.05 3i6hA1 MET 29 HA -0.35 0.03 0.39 -0.75 4.52 3.84 3i6hA1 MET 29 HB2 -0.79 0.02 0.05 -0.04 2.15 1.38 3i6hA1 MET 29 HB3 -1.12 0.05 -0.07 -0.04 2.03 0.86 3i6hA1 MET 29 HG2 -1.03 0.03 0.02 -0.04 2.63 1.60 3i6hA1 MET 29 HG3 -1.83 -0.06 -0.08 -0.04 2.56 0.54 3i6hA1 MET 29 HE3 -0.65 0.01 -0.05 -0.04 2.10 1.37 3i6hA1 MET 30 H -0.21 0.72 -0.10 -0.55 8.47 8.33 3i6hA1 MET 30 HA -0.04 0.09 0.35 -0.75 4.52 4.18 3i6hA1 MET 30 HB2 -0.28 0.05 -0.06 -0.04 2.15 1.82 3i6hA1 MET 30 HB3 -0.25 -0.03 -0.13 -0.04 2.03 1.57 3i6hA1 MET 30 HG2 -0.39 0.08 -0.03 -0.04 2.63 2.24 3i6hA1 MET 30 HG3 -1.75 -0.06 -0.20 -0.04 2.56 0.51 3i6hA1 MET 30 HE3 -0.20 0.00 -0.15 -0.04 2.10 1.71 3i6hA1 LYS 31 H -0.07 0.37 -0.37 -0.55 8.42 7.79 3i6hA1 LYS 31 HA 0.00 -0.02 0.52 -0.75 4.32 4.07 3i6hA1 LYS 31 HB2 0.00 0.05 0.10 -0.04 1.87 1.98 3i6hA1 LYS 31 HB3 -0.04 0.11 0.14 -0.04 1.79 1.96 3i6hA1 LYS 31 HG2 -0.02 -0.01 -0.16 -0.04 1.46 1.23 3i6hA1 LYS 31 HG3 0.00 -0.02 0.02 -0.04 1.46 1.43 3i6hA1 LYS 31 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 3i6hA1 LYS 31 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 3i6hA1 LYS 31 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.89 3i6hA1 LYS 31 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 3i6hA1 SER 32 H -0.09 0.52 -0.01 -0.55 8.46 8.34 3i6hA1 SER 32 HA -0.04 0.05 0.35 -0.75 4.49 4.09 3i6hA1 SER 32 HB2 -0.07 -0.04 0.07 -0.04 3.95 3.86 3i6hA1 SER 32 HB3 -0.08 -0.01 0.11 -0.04 3.93 3.91 3i6hA1 ARG 33 H -0.06 0.54 -0.23 -0.55 8.46 8.17 3i6hA1 ARG 33 HA -0.02 0.10 0.72 -0.75 4.34 4.38 3i6hA1 ARG 33 HB2 0.07 0.04 0.06 -0.04 1.90 2.02 3i6hA1 ARG 33 HB3 0.02 0.06 0.13 -0.04 1.80 1.97 3i6hA1 ARG 33 HG2 -0.09 -0.09 0.02 -0.04 1.67 1.46 3i6hA1 ARG 33 HG3 0.16 0.08 0.04 -0.04 1.67 1.91 3i6hA1 ARG 33 HD2 0.00 0.07 0.13 -0.04 3.22 3.38 3i6hA1 ARG 33 HD3 -0.03 -0.01 -0.06 -0.04 3.22 3.08 3i6hA1 ASN 34 H -0.02 0.35 -0.70 -0.55 8.53 7.61 3i6hA1 ASN 34 HA 0.00 0.04 0.32 -0.75 4.76 4.36 3i6hA1 ASN 34 HB2 -0.01 0.17 -0.14 -0.04 2.88 2.86 3i6hA1 ASN 34 HB3 0.00 -0.11 0.20 -0.04 2.79 2.84 3i6hA1 ASN 34 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.94 3i6hA1 ASN 34 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.61 3i6hA1 LEU 35 H -0.00 0.64 0.01 -0.55 8.37 8.47 3i6hA1 LEU 35 HA -0.01 0.16 0.82 -0.75 4.35 4.57 3i6hA1 LEU 35 HB2 -0.04 0.03 0.08 -0.04 1.64 1.67 3i6hA1 LEU 35 HB3 -0.04 -0.09 0.17 -0.04 1.64 1.63 3i6hA1 LEU 35 HG -0.02 0.02 -0.32 -0.04 1.64 1.27 3i6hA1 LEU 35 HD13 -0.13 -0.01 -0.03 -0.04 0.93 0.73 3i6hA1 LEU 35 HD23 -0.08 0.02 -0.14 -0.04 0.89 0.65 3i6hA1 THR 36 H 0.05 0.13 -0.19 -0.55 8.28 7.72 3i6hA1 THR 36 HA 0.13 0.32 0.90 -0.75 4.39 4.98 3i6hA1 THR 36 HB 0.18 -0.05 0.03 -0.04 4.32 4.44 3i6hA1 THR 36 HG23 0.19 -0.00 -0.32 -0.04 1.22 1.04 3i6hA1 LYS 37 H 0.06 0.18 -0.19 -0.55 8.42 7.91 3i6hA1 LYS 37 HA 0.10 0.08 0.27 -0.75 4.32 4.02 3i6hA1 LYS 37 HB2 0.03 0.11 0.09 -0.04 1.87 2.06 3i6hA1 LYS 37 HB3 0.02 -0.12 0.14 -0.04 1.79 1.79 3i6hA1 LYS 37 HG2 0.04 0.02 -0.20 -0.04 1.46 1.27 3i6hA1 LYS 37 HG3 0.04 0.01 0.01 -0.04 1.46 1.47 3i6hA1 LYS 37 HD2 0.01 0.05 0.03 -0.04 1.69 1.74 3i6hA1 LYS 37 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 3i6hA1 LYS 37 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 3i6hA1 LYS 37 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3i6hA1 ASP 38 H -0.03 0.06 0.05 -0.55 8.40 7.94 3i6hA1 ASP 38 HA -0.10 0.22 0.83 -0.75 4.63 4.83 3i6hA1 ASP 38 HB2 -0.09 -0.02 0.03 -0.04 2.71 2.59 3i6hA1 ASP 38 HB3 -0.14 0.01 0.05 -0.04 2.70 2.57 3i6hA1 ARG 39 H -0.12 0.13 -0.10 -0.55 8.46 7.83 3i6hA1 ARG 39 HA -0.57 0.09 0.40 -0.75 4.34 3.51 3i6hA1 ARG 39 HB2 -0.11 0.03 0.02 -0.04 1.90 1.79 3i6hA1 ARG 39 HB3 -0.23 0.12 -0.12 -0.04 1.80 1.53 3i6hA1 ARG 39 HG2 -0.10 -0.16 -0.17 -0.04 1.67 1.21 3i6hA1 ARG 39 HG3 -0.05 0.07 -0.35 -0.04 1.67 1.30 3i6hA1 ARG 39 HD2 -0.05 0.04 -0.09 -0.04 3.22 3.08 3i6hA1 ARG 39 HD3 -0.08 0.01 -0.12 -0.04 3.22 2.98 3i6hA1 CYS 40 H 0.05 0.11 0.03 -0.55 8.50 8.14 3i6hA1 CYS 40 HA 0.17 0.12 0.65 -0.75 4.58 4.77 3i6hA1 CYS 40 HB2 0.03 0.01 0.01 -0.04 2.97 2.98 3i6hA1 CYS 40 HB3 0.08 0.07 -0.08 -0.04 2.97 3.00 3i6hA1 LYS 41 H 0.13 0.52 0.26 -0.55 8.42 8.78 3i6hA1 LYS 41 HA 0.05 0.04 0.54 -0.75 4.32 4.20 3i6hA1 LYS 41 HB2 0.02 0.11 0.21 -0.04 1.87 2.17 3i6hA1 LYS 41 HB3 0.04 -0.05 0.10 -0.04 1.79 1.84 3i6hA1 LYS 41 HG2 0.02 -0.01 -0.13 -0.04 1.46 1.29 3i6hA1 LYS 41 HG3 0.01 -0.04 0.09 -0.04 1.46 1.49 3i6hA1 LYS 41 HD2 -0.05 0.00 0.06 -0.04 1.69 1.66 3i6hA1 LYS 41 HD3 -0.11 -0.02 -0.02 -0.04 1.68 1.50 3i6hA1 LYS 41 HE2 -0.01 -0.04 0.07 -0.04 2.99 2.97 3i6hA1 LYS 41 HE3 -0.07 -0.03 0.05 -0.04 2.99 2.90 3i6hA1 PRO 42 HA 0.07 0.02 0.34 -0.51 4.44 4.37 3i6hA1 PRO 42 HB2 0.04 0.01 0.05 -0.04 2.28 2.34 3i6hA1 PRO 42 HB3 0.03 0.00 0.11 -0.04 2.02 2.12 3i6hA1 PRO 42 HG2 0.02 0.01 0.12 -0.04 2.03 2.13 3i6hA1 PRO 42 HG3 0.02 0.07 0.12 -0.04 2.03 2.20 3i6hA1 PRO 42 HD2 0.03 0.07 0.24 -0.04 3.68 3.98 3i6hA1 PRO 42 HD3 0.03 0.17 0.31 -0.04 3.65 4.12 3i6hA1 VAL 43 H 0.06 0.23 -0.02 -0.55 8.24 7.96 3i6hA1 VAL 43 HA 0.09 0.34 1.05 -0.75 4.13 4.86 3i6hA1 VAL 43 HB 0.04 -0.03 0.06 -0.04 2.12 2.15 3i6hA1 VAL 43 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.83 3i6hA1 VAL 43 HG23 0.05 -0.02 -0.17 -0.04 0.95 0.77 3i6hA1 ASN 44 H -0.02 0.56 0.29 -0.55 8.53 8.82 3i6hA1 ASN 44 HA -0.10 0.06 0.61 -0.75 4.76 4.59 3i6hA1 ASN 44 HB2 -0.16 0.05 -0.28 -0.04 2.88 2.45 3i6hA1 ASN 44 HB3 -0.27 -0.07 -0.04 -0.04 2.79 2.37 3i6hA1 ASN 44 HD21 -1.34 0.75 0.04 -0.04 7.03 6.44 3i6hA1 ASN 44 HD22 -1.32 -0.21 -0.26 -0.04 7.74 5.91 3i6hA1 THR 45 H -0.28 0.19 0.14 -0.55 8.28 7.78 3i6hA1 THR 45 HA -0.22 0.24 1.10 -0.75 4.39 4.76 3i6hA1 THR 45 HB -1.37 -0.01 0.04 -0.04 4.32 2.94 3i6hA1 THR 45 HG23 -0.31 -0.00 -0.26 -0.04 1.22 0.60 3i6hA1 PHE 46 H -0.01 0.58 0.35 -0.55 8.34 8.71 3i6hA1 PHE 46 HA -0.19 0.30 0.85 -0.75 4.62 4.82 3i6hA1 PHE 46 HB2 -0.06 -0.12 0.06 -0.04 3.15 2.99 3i6hA1 PHE 46 HB3 -0.18 -0.02 -0.19 -0.04 3.06 2.62 3i6hA1 PHE 46 HD2 -0.04 -0.04 -0.29 -0.04 7.28 6.87 3i6hA1 PHE 46 HE2 -0.18 0.04 -0.18 -0.04 7.38 7.03 3i6hA1 PHE 46 HZ -0.20 0.01 -0.25 -0.04 7.32 6.84 3i6hA1 VAL 47 H -0.04 0.76 0.30 -0.55 8.24 8.71 3i6hA1 VAL 47 HA -0.08 0.17 1.03 -0.75 4.13 4.50 3i6hA1 VAL 47 HB 0.06 -0.00 0.17 -0.04 2.12 2.30 3i6hA1 VAL 47 HG13 0.10 -0.03 -0.16 -0.04 0.97 0.84 3i6hA1 VAL 47 HG23 0.10 0.03 -0.12 -0.04 0.95 0.92 3i6hA1 HIS 48 H 0.02 0.84 0.22 -0.55 8.41 8.95 3i6hA1 HIS 48 HA 0.04 0.35 0.63 -0.75 4.63 4.90 3i6hA1 HIS 48 HB2 -0.01 -0.03 0.13 -0.04 3.26 3.31 3i6hA1 HIS 48 HB3 -0.01 0.23 0.07 -0.04 3.20 3.45 3i6hA1 HIS 48 HD2 -0.05 -0.01 -0.53 -0.04 6.97 6.33 3i6hA1 HIS 48 HE1 -0.30 -0.05 -0.24 -0.04 7.75 7.11 3i6hA1 GLU 49 H 0.07 0.37 -0.25 -0.55 8.60 8.23 3i6hA1 GLU 49 HA 0.07 0.17 0.65 -0.75 4.29 4.42 3i6hA1 GLU 49 HB2 0.07 0.02 -0.11 -0.04 2.09 2.03 3i6hA1 GLU 49 HB3 0.05 -0.11 0.13 -0.04 1.99 2.02 3i6hA1 GLU 49 HG2 0.08 -0.02 -0.44 -0.04 2.34 1.91 3i6hA1 GLU 49 HG3 0.06 -0.00 -0.07 -0.04 2.34 2.29 3i6hA1 SER 50 H 0.05 0.11 0.14 -0.55 8.46 8.21 3i6hA1 SER 50 HA 0.04 0.14 0.46 -0.75 4.49 4.38 3i6hA1 SER 50 HB2 0.03 -0.01 0.14 -0.04 3.95 4.07 3i6hA1 SER 50 HB3 0.03 0.14 0.15 -0.04 3.93 4.21 3i6hA1 LEU 51 H 0.04 0.19 0.20 -0.55 8.37 8.26 3i6hA1 LEU 51 HA 0.08 0.15 0.49 -0.75 4.35 4.31 3i6hA1 LEU 51 HB2 0.05 0.07 0.16 -0.04 1.64 1.88 3i6hA1 LEU 51 HB3 0.04 -0.03 0.14 -0.04 1.64 1.75 3i6hA1 LEU 51 HG 0.04 -0.02 -0.17 -0.04 1.64 1.45 3i6hA1 LEU 51 HD13 0.10 0.01 0.05 -0.04 0.93 1.05 3i6hA1 LEU 51 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 3i6hA1 ALA 52 H 0.03 0.08 -0.12 -0.55 8.40 7.85 3i6hA1 ALA 52 HA 0.01 0.12 0.36 -0.75 4.34 4.08 3i6hA1 ALA 52 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 3i6hA1 ASP 53 H 0.03 0.05 -0.32 -0.55 8.40 7.62 3i6hA1 ASP 53 HA 0.02 0.08 0.34 -0.75 4.63 4.31 3i6hA1 ASP 53 HB2 0.04 0.04 0.07 -0.04 2.71 2.82 3i6hA1 ASP 53 HB3 0.04 0.04 -0.06 -0.04 2.70 2.68 3i6hA1 VAL 54 H 0.05 0.39 -0.28 -0.55 8.24 7.85 3i6hA1 VAL 54 HA 0.05 0.05 0.51 -0.75 4.13 3.98 3i6hA1 VAL 54 HB 0.13 0.07 0.09 -0.04 2.12 2.37 3i6hA1 VAL 54 HG13 0.24 0.00 -0.12 -0.04 0.97 1.05 3i6hA1 VAL 54 HG23 0.12 0.02 -0.10 -0.04 0.95 0.94 3i6hA1 GLN 55 H 0.01 0.64 -0.02 -0.55 8.47 8.56 3i6hA1 GLN 55 HA -0.10 0.03 0.47 -0.75 4.36 4.00 3i6hA1 GLN 55 HB2 -0.02 0.04 0.13 -0.04 2.15 2.26 3i6hA1 GLN 55 HB3 -0.05 0.00 0.01 -0.04 2.02 1.94 3i6hA1 GLN 55 HG2 -0.05 -0.01 0.04 -0.04 2.40 2.33 3i6hA1 GLN 55 HG3 0.00 0.08 0.07 -0.04 2.39 2.50 3i6hA1 GLN 55 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.85 3i6hA1 GLN 55 HE22 -0.00 0.03 -0.04 -0.04 7.69 7.64 3i6hA1 ALA 56 H -0.02 0.43 -0.38 -0.55 8.40 7.89 3i6hA1 ALA 56 HA -0.05 0.04 0.32 -0.75 4.34 3.89 3i6hA1 ALA 56 HB3 -0.02 0.03 0.05 -0.04 1.41 1.44 3i6hA1 VAL 57 H -0.06 0.39 -0.52 -0.55 8.24 7.50 3i6hA1 VAL 57 HA -0.13 -0.06 0.39 -0.75 4.13 3.57 3i6hA1 VAL 57 HB -0.07 0.20 0.03 -0.04 2.12 2.25 3i6hA1 VAL 57 HG13 -0.03 -0.03 -0.27 -0.04 0.97 0.61 3i6hA1 VAL 57 HG23 -0.01 0.00 0.09 -0.04 0.95 0.99 3i6hA1 CYS 58 H -0.18 0.49 -0.41 -0.55 8.50 7.85 3i6hA1 CYS 58 HA -0.63 0.03 0.22 -0.75 4.58 3.44 3i6hA1 CYS 58 HB2 -0.19 0.19 0.03 -0.04 2.97 2.96 3i6hA1 CYS 58 HB3 -0.33 -0.06 -0.06 -0.04 2.97 2.48 3i6hA1 SER 59 H -0.19 0.43 -0.57 -0.55 8.46 7.59 3i6hA1 SER 59 HA -0.17 0.20 0.81 -0.75 4.49 4.57 3i6hA1 SER 59 HB2 -0.03 -0.05 0.19 -0.04 3.95 4.01 3i6hA1 SER 59 HB3 -0.07 -0.02 -0.03 -0.04 3.93 3.77 3i6hA1 GLN 60 H -0.17 0.51 -0.22 -0.55 8.47 8.04 3i6hA1 GLN 60 HA -0.32 0.11 0.78 -0.75 4.36 4.18 3i6hA1 GLN 60 HB2 -0.34 0.13 0.16 -0.04 2.15 2.05 3i6hA1 GLN 60 HB3 -1.40 -0.09 0.26 -0.04 2.02 0.75 3i6hA1 GLN 60 HG2 -0.52 0.01 -0.02 -0.04 2.40 1.82 3i6hA1 GLN 60 HG3 -0.24 0.19 -0.13 -0.04 2.39 2.17 3i6hA1 GLN 60 HE21 -0.02 -0.04 -0.09 -0.04 6.97 6.78 3i6hA1 GLN 60 HE22 -0.06 0.09 -0.20 -0.04 7.69 7.49 3i6hA1 LYS 61 H -0.25 0.32 0.17 -0.55 8.42 8.11 3i6hA1 LYS 61 HA 0.15 0.07 0.35 -0.75 4.32 4.13 3i6hA1 LYS 61 HB2 0.28 -0.03 0.10 -0.04 1.87 2.18 3i6hA1 LYS 61 HB3 0.05 -0.02 0.19 -0.04 1.79 1.96 3i6hA1 LYS 61 HG2 0.05 -0.04 -0.07 -0.04 1.46 1.36 3i6hA1 LYS 61 HG3 0.02 0.13 -0.30 -0.04 1.46 1.28 3i6hA1 LYS 61 HD2 0.11 0.02 0.03 -0.04 1.69 1.81 3i6hA1 LYS 61 HD3 0.18 -0.04 -0.00 -0.04 1.68 1.77 3i6hA1 LYS 61 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 3i6hA1 LYS 61 HE3 0.02 0.07 -0.01 -0.04 2.99 3.03 3i6hA1 ASN 62 H 0.05 0.14 0.22 -0.55 8.53 8.40 3i6hA1 ASN 62 HA -0.63 0.29 0.70 -0.75 4.76 4.36 3i6hA1 ASN 62 HB2 -0.02 0.04 0.13 -0.04 2.88 2.98 3i6hA1 ASN 62 HB3 -0.06 -0.10 0.18 -0.04 2.79 2.77 3i6hA1 ASN 62 HD21 -0.35 0.35 0.14 -0.04 7.03 7.12 3i6hA1 ASN 62 HD22 -1.01 0.34 0.17 -0.04 7.74 7.20 3i6hA1 VAL 63 H -0.31 0.68 0.20 -0.55 8.24 8.26 3i6hA1 VAL 63 HA -0.09 0.11 0.73 -0.75 4.13 4.12 3i6hA1 VAL 63 HB -0.07 -0.03 -0.01 -0.04 2.12 1.97 3i6hA1 VAL 63 HG13 -0.05 0.01 -0.32 -0.04 0.97 0.56 3i6hA1 VAL 63 HG23 -0.10 0.01 -0.39 -0.04 0.95 0.44 3i6hA1 ALA 64 H -0.07 0.09 0.07 -0.55 8.40 7.94 3i6hA1 ALA 64 HA -0.07 0.11 0.54 -0.75 4.34 4.16 3i6hA1 ALA 64 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 3i6hA1 CYS 65 H -0.05 0.61 0.20 -0.55 8.50 8.71 3i6hA1 CYS 65 HA -0.06 0.15 0.62 -0.75 4.58 4.53 3i6hA1 CYS 65 HB2 -0.03 -0.16 -0.00 -0.04 2.97 2.73 3i6hA1 CYS 65 HB3 -0.04 -0.04 0.03 -0.04 2.97 2.88 3i6hA1 LYS 66 H -0.04 0.17 0.06 -0.55 8.42 8.06 3i6hA1 LYS 66 HA -0.03 0.13 0.31 -0.75 4.32 3.98 3i6hA1 LYS 66 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.88 3i6hA1 LYS 66 HB3 -0.02 0.04 0.02 -0.04 1.79 1.80 3i6hA1 LYS 66 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.39 3i6hA1 LYS 66 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.39 3i6hA1 LYS 66 HD2 -0.01 0.06 0.03 -0.04 1.69 1.73 3i6hA1 LYS 66 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 3i6hA1 LYS 66 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3i6hA1 LYS 66 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 3i6hA1 ASN 67 H -0.03 -0.00 -0.28 -0.55 8.53 7.67 3i6hA1 ASN 67 HA -0.02 0.20 0.49 -0.75 4.76 4.68 3i6hA1 ASN 67 HB2 -0.03 0.06 0.12 -0.04 2.88 2.99 3i6hA1 ASN 67 HB3 -0.04 0.02 0.04 -0.04 2.79 2.77 3i6hA1 ASN 67 HD21 -0.04 -0.02 -0.05 -0.04 7.03 6.89 3i6hA1 ASN 67 HD22 -0.05 0.07 -0.01 -0.04 7.74 7.70 3i6hA1 GLY 68 H -0.03 0.47 -0.55 -0.55 8.43 7.78 3i6hA1 GLY 68 HA2 -0.02 0.07 0.25 -0.51 4.01 3.80 3i6hA1 GLY 68 HA3 -0.02 0.14 0.52 -0.51 4.01 4.14 3i6hA1 GLN 69 H -0.02 -0.04 -0.33 -0.55 8.47 7.53 3i6hA1 GLN 69 HA -0.01 0.17 0.57 -0.75 4.36 4.34 3i6hA1 GLN 69 HB2 -0.01 -0.08 -0.01 -0.04 2.15 2.02 3i6hA1 GLN 69 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 3i6hA1 GLN 69 HG2 -0.00 0.09 -0.06 -0.04 2.40 2.39 3i6hA1 GLN 69 HG3 -0.01 -0.02 -0.09 -0.04 2.39 2.23 3i6hA1 GLN 69 HE21 0.03 0.03 -0.01 -0.04 6.97 6.98 3i6hA1 GLN 69 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 3i6hA1 THR 70 H -0.01 0.16 0.14 -0.55 8.28 8.02 3i6hA1 THR 70 HA -0.06 0.21 0.83 -0.75 4.39 4.62 3i6hA1 THR 70 HB -0.04 0.05 0.13 -0.04 4.32 4.41 3i6hA1 THR 70 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.09 3i6hA1 ASN 71 H -0.01 -0.01 -0.15 -0.55 8.53 7.82 3i6hA1 ASN 71 HA 0.05 0.30 0.85 -0.75 4.76 5.21 3i6hA1 ASN 71 HB2 0.18 0.19 0.30 -0.04 2.88 3.51 3i6hA1 ASN 71 HB3 0.11 -0.03 0.09 -0.04 2.79 2.92 3i6hA1 ASN 71 HD21 0.06 -0.08 -0.07 -0.04 7.03 6.90 3i6hA1 ASN 71 HD22 0.03 0.55 0.10 -0.04 7.74 8.38 3i6hA1 CYS 72 H -0.17 0.20 -0.38 -0.55 8.50 7.60 3i6hA1 CYS 72 HA -0.02 0.30 1.06 -0.75 4.58 5.17 3i6hA1 CYS 72 HB2 -0.12 0.17 -0.31 -0.04 2.97 2.67 3i6hA1 CYS 72 HB3 -0.10 -0.00 -0.26 -0.04 2.97 2.57 3i6hA1 TYR 73 H 0.03 0.48 0.29 -0.55 8.29 8.55 3i6hA1 TYR 73 HA -0.05 0.39 0.87 -0.75 4.56 5.02 3i6hA1 TYR 73 HB2 -0.09 -0.13 -0.17 -0.04 3.06 2.62 3i6hA1 TYR 73 HB3 -0.09 0.11 -0.20 -0.04 2.98 2.75 3i6hA1 TYR 73 HD2 -0.05 -0.00 -0.53 -0.04 7.15 6.53 3i6hA1 TYR 73 HE2 0.09 -0.04 -0.14 -0.04 6.85 6.72 3i6hA1 GLN 74 H 0.00 0.71 0.26 -0.55 8.47 8.89 3i6hA1 GLN 74 HA -0.02 0.30 1.04 -0.75 4.36 4.93 3i6hA1 GLN 74 HB2 -0.04 -0.04 -0.08 -0.04 2.15 1.94 3i6hA1 GLN 74 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.01 3i6hA1 GLN 74 HG2 -0.04 0.14 -0.20 -0.04 2.40 2.26 3i6hA1 GLN 74 HG3 0.01 -0.01 -0.13 -0.04 2.39 2.22 3i6hA1 GLN 74 HE21 -0.14 -0.04 -0.07 -0.04 6.97 6.68 3i6hA1 GLN 74 HE22 -0.34 0.06 -0.08 -0.04 7.69 7.29 3i6hA1 SER 75 H 0.03 0.59 0.32 -0.55 8.46 8.86 3i6hA1 SER 75 HA -0.07 -0.01 0.53 -0.75 4.49 4.18 3i6hA1 SER 75 HB2 0.06 -0.05 0.13 -0.04 3.95 4.04 3i6hA1 SER 75 HB3 0.03 0.02 0.20 -0.04 3.93 4.15 3i6hA1 TYR 76 H -0.07 0.10 0.24 -0.55 8.29 8.01 3i6hA1 TYR 76 HA 0.08 0.13 0.49 -0.75 4.56 4.49 3i6hA1 TYR 76 HB2 0.06 -0.06 0.13 -0.04 3.06 3.15 3i6hA1 TYR 76 HB3 0.06 0.01 0.04 -0.04 2.98 3.05 3i6hA1 TYR 76 HD2 0.03 0.02 0.04 -0.04 7.15 7.20 3i6hA1 TYR 76 HE2 0.03 0.03 0.00 -0.04 6.85 6.87 3i6hA1 SER 77 H 0.18 0.00 -0.10 -0.55 8.46 7.99 3i6hA1 SER 77 HA 0.13 0.00 0.89 -0.75 4.49 4.75 3i6hA1 SER 77 HB2 0.04 0.00 0.11 -0.04 3.95 4.05 3i6hA1 SER 77 HB3 0.10 0.00 0.00 -0.04 3.93 3.99 3i6hA1 THR 78 H -0.15 0.12 0.06 -0.55 8.28 7.76 3i6hA1 THR 78 HA -0.36 0.13 0.21 -0.75 4.39 3.61 3i6hA1 THR 78 HB -0.14 -0.02 -0.41 -0.04 4.32 3.72 3i6hA1 THR 78 HG23 -0.39 0.00 -0.08 -0.04 1.22 0.71 3i6hA1 MET 79 H -0.03 0.68 0.22 -0.55 8.47 8.79 3i6hA1 MET 79 HA 0.02 0.12 0.75 -0.75 4.52 4.66 3i6hA1 MET 79 HB2 0.07 0.04 -0.00 -0.04 2.15 2.21 3i6hA1 MET 79 HB3 0.07 0.03 -0.05 -0.04 2.03 2.04 3i6hA1 MET 79 HG2 0.04 0.03 -0.12 -0.04 2.63 2.53 3i6hA1 MET 79 HG3 0.04 0.05 -0.40 -0.04 2.56 2.20 3i6hA1 MET 79 HE3 0.04 0.00 -0.14 -0.04 2.10 1.97 3i6hA1 SER 80 H 0.06 0.18 0.15 -0.55 8.46 8.30 3i6hA1 SER 80 HA 0.05 0.17 0.89 -0.75 4.49 4.85 3i6hA1 SER 80 HB2 0.02 -0.05 0.21 -0.04 3.95 4.10 3i6hA1 SER 80 HB3 0.10 0.11 0.30 -0.04 3.93 4.40 3i6hA1 ILE 81 H 0.09 0.77 0.54 -0.55 8.25 9.11 3i6hA1 ILE 81 HA 0.05 0.20 1.07 -0.75 4.18 4.76 3i6hA1 ILE 81 HB 0.02 0.06 0.00 -0.04 1.89 1.92 3i6hA1 ILE 81 HG12 0.07 0.05 -0.06 -0.04 1.49 1.51 3i6hA1 ILE 81 HG13 0.06 -0.07 -0.22 -0.04 1.21 0.94 3i6hA1 ILE 81 HG23 0.11 -0.00 -0.31 -0.04 0.93 0.69 3i6hA1 ILE 81 HD13 0.11 -0.01 -0.17 -0.04 0.88 0.77 3i6hA1 THR 82 H 0.01 0.73 0.33 -0.55 8.28 8.80 3i6hA1 THR 82 HA 0.07 0.25 0.89 -0.75 4.39 4.84 3i6hA1 THR 82 HB 0.20 -0.00 0.08 -0.04 4.32 4.56 3i6hA1 THR 82 HG23 0.09 -0.01 -0.25 -0.04 1.22 1.01 3i6hA1 ASP 83 H 0.06 0.66 0.27 -0.55 8.40 8.84 3i6hA1 ASP 83 HA -0.00 0.15 0.93 -0.75 4.63 4.96 3i6hA1 ASP 83 HB2 0.04 -0.02 0.05 -0.04 2.71 2.74 3i6hA1 ASP 83 HB3 0.05 -0.03 0.08 -0.04 2.70 2.76 3i6hA1 CYS 84 H 0.02 0.64 0.29 -0.55 8.50 8.91 3i6hA1 CYS 84 HA 0.14 0.29 1.00 -0.75 4.58 5.26 3i6hA1 CYS 84 HB2 -0.04 0.11 0.17 -0.04 2.97 3.17 3i6hA1 CYS 84 HB3 -0.10 -0.05 -0.07 -0.04 2.97 2.70 3i6hA1 ARG 85 H 0.20 0.45 0.27 -0.55 8.46 8.84 3i6hA1 ARG 85 HA 0.20 0.41 1.08 -0.75 4.34 5.28 3i6hA1 ARG 85 HB2 0.08 -0.08 0.05 -0.04 1.90 1.92 3i6hA1 ARG 85 HB3 0.07 0.10 0.09 -0.04 1.80 2.02 3i6hA1 ARG 85 HG2 0.07 0.07 0.02 -0.04 1.67 1.79 3i6hA1 ARG 85 HG3 0.08 -0.12 -0.42 -0.04 1.67 1.16 3i6hA1 ARG 85 HD2 0.05 -0.04 -0.07 -0.04 3.22 3.12 3i6hA1 ARG 85 HD3 0.05 0.05 -0.02 -0.04 3.22 3.25 3i6hA1 GLU 86 H 0.05 0.56 0.32 -0.55 8.60 8.99 3i6hA1 GLU 86 HA -0.44 0.16 0.64 -0.75 4.29 3.90 3i6hA1 GLU 86 HB2 -0.07 -0.02 0.20 -0.04 2.09 2.15 3i6hA1 GLU 86 HB3 -0.15 0.11 0.05 -0.04 1.99 1.95 3i6hA1 GLU 86 HG2 -0.62 -0.10 0.02 -0.04 2.34 1.60 3i6hA1 GLU 86 HG3 -0.19 0.15 0.02 -0.04 2.34 2.28 3i6hA1 THR 87 H -0.14 0.41 0.31 -0.55 8.28 8.30 3i6hA1 THR 87 HA -0.02 0.20 0.78 -0.75 4.39 4.59 3i6hA1 THR 87 HB -0.01 -0.08 0.14 -0.04 4.32 4.34 3i6hA1 THR 87 HG23 0.00 0.01 -0.13 -0.04 1.22 1.07 3i6hA1 GLY 88 H -0.01 0.14 0.15 -0.55 8.43 8.16 3i6hA1 GLY 88 HA2 -0.02 0.15 0.46 -0.51 4.01 4.08 3i6hA1 GLY 88 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 3i6hA1 SER 89 H -0.02 -0.02 -0.24 -0.55 8.46 7.63 3i6hA1 SER 89 HA -0.02 0.15 0.45 -0.75 4.49 4.32 3i6hA1 SER 89 HB2 -0.02 -0.05 -0.04 -0.04 3.95 3.79 3i6hA1 SER 89 HB3 -0.02 0.05 0.06 -0.04 3.93 3.99 3i6hA1 SER 90 H -0.06 0.31 -0.54 -0.55 8.46 7.62 3i6hA1 SER 90 HA -0.07 0.11 0.45 -0.75 4.49 4.23 3i6hA1 SER 90 HB2 -0.18 0.01 0.29 -0.04 3.95 4.02 3i6hA1 SER 90 HB3 -0.11 0.15 0.16 -0.04 3.93 4.09 3i6hA1 LYS 91 H -0.03 0.52 0.06 -0.55 8.42 8.41 3i6hA1 LYS 91 HA 0.02 0.06 0.64 -0.75 4.32 4.29 3i6hA1 LYS 91 HB2 -0.00 0.09 -0.16 -0.04 1.87 1.75 3i6hA1 LYS 91 HB3 -0.01 0.01 0.05 -0.04 1.79 1.80 3i6hA1 LYS 91 HG2 0.02 0.16 -0.28 -0.04 1.46 1.33 3i6hA1 LYS 91 HG3 0.03 -0.03 0.01 -0.04 1.46 1.42 3i6hA1 LYS 91 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 3i6hA1 LYS 91 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 3i6hA1 LYS 91 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 3i6hA1 LYS 91 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.89 3i6hA1 TYR 92 H 0.14 0.13 0.00 -0.55 8.29 8.01 3i6hA1 TYR 92 HA -0.01 -0.06 0.27 -0.75 4.56 4.01 3i6hA1 TYR 92 HB2 -0.00 -0.13 0.05 -0.04 3.06 2.93 3i6hA1 TYR 92 HB3 -0.01 0.04 0.06 -0.04 2.98 3.04 3i6hA1 TYR 92 HD2 0.01 -0.08 -0.29 -0.04 7.15 6.75 3i6hA1 TYR 92 HE2 0.01 0.16 -0.23 -0.04 6.85 6.75 3i6hA1 PRO 93 HA -1.17 0.02 0.27 -0.51 4.44 3.05 3i6hA1 PRO 93 HB2 -0.40 0.02 0.14 -0.04 2.28 2.00 3i6hA1 PRO 93 HB3 -1.00 0.07 0.09 -0.04 2.02 1.13 3i6hA1 PRO 93 HG2 -0.19 0.01 0.00 -0.04 2.03 1.81 3i6hA1 PRO 93 HG3 -0.22 0.02 0.07 -0.04 2.03 1.86 3i6hA1 PRO 93 HD2 -0.12 0.08 0.10 -0.04 3.68 3.70 3i6hA1 PRO 93 HD3 -0.12 0.13 0.43 -0.04 3.65 4.05 3i6hA1 ASN 94 H -0.10 0.69 0.15 -0.55 8.53 8.72 3i6hA1 ASN 94 HA -0.06 0.16 0.89 -0.75 4.76 4.99 3i6hA1 ASN 94 HB2 -0.04 0.11 0.22 -0.04 2.88 3.13 3i6hA1 ASN 94 HB3 -0.03 -0.03 0.12 -0.04 2.79 2.80 3i6hA1 ASN 94 HD21 -0.06 -0.03 -0.06 -0.04 7.03 6.84 3i6hA1 ASN 94 HD22 -0.05 0.04 -0.00 -0.04 7.74 7.69 3i6hA1 CYS 95 H -0.01 0.25 -0.32 -0.55 8.50 7.87 3i6hA1 CYS 95 HA -0.06 -0.04 0.27 -0.75 4.58 4.00 3i6hA1 CYS 95 HB2 0.17 0.04 -0.07 -0.04 2.97 3.07 3i6hA1 CYS 95 HB3 0.03 0.01 -0.10 -0.04 2.97 2.87 3i6hA1 ALA 96 H -0.29 0.20 0.14 -0.55 8.40 7.90 3i6hA1 ALA 96 HA 0.01 0.13 0.72 -0.75 4.34 4.45 3i6hA1 ALA 96 HB3 -0.05 0.02 -0.14 -0.04 1.41 1.20 3i6hA1 TYR 97 H 0.15 0.20 0.10 -0.55 8.29 8.19 3i6hA1 TYR 97 HA 0.03 0.28 0.92 -0.75 4.56 5.04 3i6hA1 TYR 97 HB2 0.04 -0.17 -0.21 -0.04 3.06 2.68 3i6hA1 TYR 97 HB3 0.06 0.08 -0.22 -0.04 2.98 2.85 3i6hA1 TYR 97 HD2 0.03 -0.06 -0.50 -0.04 7.15 6.58 3i6hA1 TYR 97 HE2 0.02 0.14 -0.25 -0.04 6.85 6.73 3i6hA1 LYS 98 H 0.12 0.78 0.30 -0.55 8.42 9.07 3i6hA1 LYS 98 HA 0.08 0.07 0.83 -0.75 4.32 4.54 3i6hA1 LYS 98 HB2 0.05 -0.03 0.09 -0.04 1.87 1.94 3i6hA1 LYS 98 HB3 0.08 0.09 0.16 -0.04 1.79 2.07 3i6hA1 LYS 98 HG2 0.06 0.00 -0.36 -0.04 1.46 1.13 3i6hA1 LYS 98 HG3 0.05 -0.02 0.02 -0.04 1.46 1.47 3i6hA1 LYS 98 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 3i6hA1 LYS 98 HD3 0.04 0.03 -0.04 -0.04 1.68 1.67 3i6hA1 LYS 98 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 3i6hA1 LYS 98 HE3 0.04 -0.01 -0.10 -0.04 2.99 2.88 3i6hA1 THR 99 H 0.09 0.18 0.21 -0.55 8.28 8.21 3i6hA1 THR 99 HA 0.13 0.25 0.86 -0.75 4.39 4.88 3i6hA1 THR 99 HB 0.08 -0.02 0.22 -0.04 4.32 4.57 3i6hA1 THR 99 HG23 0.10 0.01 -0.14 -0.04 1.22 1.15 3i6hA1 THR 100 H 0.08 0.70 0.24 -0.55 8.28 8.75 3i6hA1 THR 100 HA 0.03 0.16 1.01 -0.75 4.39 4.83 3i6hA1 THR 100 HB 0.05 -0.05 0.15 -0.04 4.32 4.43 3i6hA1 THR 100 HG23 0.03 0.01 -0.10 -0.04 1.22 1.13 3i6hA1 GLN 101 H 0.01 0.17 0.13 -0.55 8.47 8.23 3i6hA1 GLN 101 HA 0.01 0.24 0.96 -0.75 4.36 4.81 3i6hA1 GLN 101 HB2 -0.07 -0.09 0.12 -0.04 2.15 2.06 3i6hA1 GLN 101 HB3 -0.03 -0.00 0.16 -0.04 2.02 2.11 3i6hA1 GLN 101 HG2 -0.08 0.02 0.01 -0.04 2.40 2.31 3i6hA1 GLN 101 HG3 -0.03 0.02 -0.21 -0.04 2.39 2.13 3i6hA1 GLN 101 HE21 -0.02 -0.02 0.09 -0.04 6.97 6.98 3i6hA1 GLN 101 HE22 -0.03 -0.01 0.02 -0.04 7.69 7.62 3i6hA1 ALA 102 H 0.04 0.71 0.47 -0.55 8.40 9.06 3i6hA1 ALA 102 HA 0.01 0.12 0.61 -0.75 4.34 4.33 3i6hA1 ALA 102 HB3 0.03 0.01 -0.10 -0.04 1.41 1.31 3i6hA1 ASN 103 H 0.01 0.22 0.12 -0.55 8.53 8.34 3i6hA1 ASN 103 HA 0.01 0.36 0.96 -0.75 4.76 5.34 3i6hA1 ASN 103 HB2 -0.01 -0.02 0.15 -0.04 2.88 2.97 3i6hA1 ASN 103 HB3 -0.02 -0.01 -0.07 -0.04 2.79 2.65 3i6hA1 ASN 103 HD21 -0.01 0.03 -0.05 -0.04 7.03 6.96 3i6hA1 ASN 103 HD22 0.00 -0.02 -0.21 -0.04 7.74 7.48 3i6hA1 LYS 104 H 0.01 0.64 0.27 -0.55 8.42 8.78 3i6hA1 LYS 104 HA -0.03 0.19 0.88 -0.75 4.32 4.60 3i6hA1 LYS 104 HB2 0.08 0.02 -0.11 -0.04 1.87 1.81 3i6hA1 LYS 104 HB3 0.08 -0.10 0.04 -0.04 1.79 1.76 3i6hA1 LYS 104 HG2 0.04 -0.13 -0.51 -0.04 1.46 0.83 3i6hA1 LYS 104 HG3 0.06 0.01 -0.19 -0.04 1.46 1.30 3i6hA1 LYS 104 HD2 0.05 -0.09 -0.01 -0.04 1.69 1.60 3i6hA1 LYS 104 HD3 0.02 0.70 0.03 -0.04 1.68 2.39 3i6hA1 LYS 104 HE2 0.03 -0.17 -0.06 -0.04 2.99 2.75 3i6hA1 LYS 104 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.94 3i6hA1 HIS 105 H 0.07 0.62 0.17 -0.55 8.41 8.73 3i6hA1 HIS 105 HA 0.04 0.18 0.72 -0.75 4.63 4.81 3i6hA1 HIS 105 HB2 0.02 -0.10 0.05 -0.04 3.26 3.19 3i6hA1 HIS 105 HB3 0.02 0.13 0.03 -0.04 3.20 3.34 3i6hA1 HIS 105 HD2 0.03 0.18 0.06 -0.04 6.97 7.19 3i6hA1 HIS 105 HE1 0.06 0.13 -0.08 -0.04 7.75 7.82 3i6hA1 ILE 106 H 0.09 0.15 0.25 -0.55 8.25 8.19 3i6hA1 ILE 106 HA -0.00 0.23 1.13 -0.75 4.18 4.78 3i6hA1 ILE 106 HB -0.02 0.05 0.04 -0.04 1.89 1.91 3i6hA1 ILE 106 HG12 0.08 -0.03 0.11 -0.04 1.49 1.60 3i6hA1 ILE 106 HG13 0.02 -0.01 -0.10 -0.04 1.21 1.07 3i6hA1 ILE 106 HG23 0.24 0.01 -0.12 -0.04 0.93 1.03 3i6hA1 ILE 106 HD13 0.16 0.01 -0.06 -0.04 0.88 0.96 3i6hA1 ILE 107 H -0.40 0.67 0.34 -0.55 8.25 8.32 3i6hA1 ILE 107 HA -0.10 0.49 1.08 -0.75 4.18 4.89 3i6hA1 ILE 107 HB -0.19 -0.11 0.07 -0.04 1.89 1.62 3i6hA1 ILE 107 HG12 -0.06 0.06 -0.20 -0.04 1.49 1.25 3i6hA1 ILE 107 HG13 -0.06 -0.11 -0.63 -0.04 1.21 0.36 3i6hA1 ILE 107 HG23 -0.10 0.00 -0.26 -0.04 0.93 0.53 3i6hA1 ILE 107 HD13 -0.05 0.00 -0.26 -0.04 0.88 0.52 3i6hA1 VAL 108 H -0.07 0.61 0.29 -0.55 8.24 8.52 3i6hA1 VAL 108 HA -0.13 0.09 1.16 -0.75 4.13 4.50 3i6hA1 VAL 108 HB -0.19 0.07 0.11 -0.04 2.12 2.07 3i6hA1 VAL 108 HG13 0.05 -0.03 -0.13 -0.04 0.97 0.82 3i6hA1 VAL 108 HG23 -0.09 0.02 -0.13 -0.04 0.95 0.71 3i6hA1 ALA 109 H -0.00 0.44 0.30 -0.55 8.40 8.59 3i6hA1 ALA 109 HA 0.02 0.32 0.86 -0.75 4.34 4.78 3i6hA1 ALA 109 HB3 0.10 -0.03 0.01 -0.04 1.41 1.45 3i6hA1 CYS 110 H -0.02 0.70 0.31 -0.55 8.50 8.94 3i6hA1 CYS 110 HA -0.36 0.21 0.96 -0.75 4.58 4.63 3i6hA1 CYS 110 HB2 -0.69 0.06 -0.03 -0.04 2.97 2.27 3i6hA1 CYS 110 HB3 -1.09 0.00 -0.26 -0.04 2.97 1.58 3i6hA1 GLU 111 H -0.39 0.66 0.31 -0.55 8.60 8.64 3i6hA1 GLU 111 HA -0.01 0.11 0.71 -0.75 4.29 4.35 3i6hA1 GLU 111 HB2 -0.11 -0.03 -0.07 -0.04 2.09 1.84 3i6hA1 GLU 111 HB3 -0.02 -0.03 -0.00 -0.04 1.99 1.90 3i6hA1 GLU 111 HG2 0.03 0.04 0.07 -0.04 2.34 2.44 3i6hA1 GLU 111 HG3 -0.04 -0.00 -0.47 -0.04 2.34 1.79 3i6hA1 GLY 112 H 0.14 0.11 0.13 -0.55 8.43 8.26 3i6hA1 GLY 112 HA2 0.05 -0.02 0.28 -0.51 4.01 3.80 3i6hA1 GLY 112 HA3 0.01 0.18 0.42 -0.51 4.01 4.11 3i6hA1 ASN 113 H 0.03 0.19 0.05 -0.55 8.53 8.25 3i6hA1 ASN 113 HA 0.05 0.02 0.50 -0.75 4.76 4.57 3i6hA1 ASN 113 HB2 0.02 0.02 -0.04 -0.04 2.88 2.84 3i6hA1 ASN 113 HB3 0.02 -0.01 0.15 -0.04 2.79 2.90 3i6hA1 ASN 113 HD21 -0.00 -0.00 -0.03 -0.04 7.03 6.96 3i6hA1 ASN 113 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69 3i6hA1 PRO 114 HA 0.03 0.05 0.28 -0.51 4.44 4.29 3i6hA1 PRO 114 HB2 0.00 0.09 -0.16 -0.04 2.28 2.16 3i6hA1 PRO 114 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 3i6hA1 PRO 114 HG2 -0.01 0.01 -0.03 -0.04 2.03 1.95 3i6hA1 PRO 114 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 3i6hA1 PRO 114 HD2 0.00 0.10 0.28 -0.04 3.68 4.02 3i6hA1 PRO 114 HD3 0.00 0.08 0.24 -0.04 3.65 3.94 3i6hA1 TYR 115 H 0.11 0.10 0.01 -0.55 8.29 7.97 3i6hA1 TYR 115 HA -0.06 0.17 0.20 -0.75 4.56 4.11 3i6hA1 TYR 115 HB2 -0.06 -0.02 0.09 -0.04 3.06 3.03 3i6hA1 TYR 115 HB3 -0.10 -0.02 0.14 -0.04 2.98 2.96 3i6hA1 TYR 115 HD2 -0.13 0.08 -0.10 -0.04 7.15 6.95 3i6hA1 TYR 115 HE2 -0.18 0.05 -0.04 -0.04 6.85 6.64 3i6hA1 VAL 116 H -0.21 0.54 0.25 -0.55 8.24 8.26 3i6hA1 VAL 116 HA -0.21 0.21 0.85 -0.75 4.13 4.23 3i6hA1 VAL 116 HB -0.14 0.03 0.06 -0.04 2.12 2.02 3i6hA1 VAL 116 HG13 -0.06 -0.03 -0.37 -0.04 0.97 0.47 3i6hA1 VAL 116 HG23 -0.10 0.05 -0.06 -0.04 0.95 0.79 3i6hA1 PRO 117 HA -0.46 0.21 0.56 -0.51 4.44 4.25 3i6hA1 PRO 117 HB2 -1.92 -0.01 -0.03 -0.04 2.28 0.27 3i6hA1 PRO 117 HB3 -1.07 0.03 0.00 -0.04 2.02 0.94 3i6hA1 PRO 117 HG2 -0.32 -0.02 -0.16 -0.04 2.03 1.49 3i6hA1 PRO 117 HG3 -0.33 0.10 -0.03 -0.04 2.03 1.74 3i6hA1 PRO 117 HD2 -0.26 0.06 0.15 -0.04 3.68 3.59 3i6hA1 PRO 117 HD3 -0.23 0.16 0.24 -0.04 3.65 3.79 3i6hA1 VAL 118 H -0.32 0.66 0.46 -0.55 8.24 8.48 3i6hA1 VAL 118 HA -0.15 0.20 0.79 -0.75 4.13 4.22 3i6hA1 VAL 118 HB -0.37 -0.06 0.03 -0.04 2.12 1.69 3i6hA1 VAL 118 HG13 -0.16 0.00 -0.25 -0.04 0.97 0.52 3i6hA1 VAL 118 HG23 -0.26 0.01 -0.22 -0.04 0.95 0.43 3i6hA1 HIS 119 H -0.08 0.29 0.33 -0.55 8.41 8.40 3i6hA1 HIS 119 HA 0.28 0.20 0.63 -0.75 4.63 4.99 3i6hA1 HIS 119 HB2 0.02 -0.15 0.01 -0.04 3.26 3.10 3i6hA1 HIS 119 HB3 0.07 0.08 -0.04 -0.04 3.20 3.28 3i6hA1 HIS 119 HD2 0.11 0.03 0.12 -0.04 6.97 7.18 3i6hA1 HIS 119 HE1 0.02 -0.03 -0.07 -0.04 7.75 7.62 3i6hA1 PHE 120 H 0.27 0.25 0.13 -0.55 8.34 8.43 3i6hA1 PHE 120 HA 0.06 0.14 0.97 -0.75 4.62 5.04 3i6hA1 PHE 120 HB2 -0.96 0.04 0.06 -0.04 3.15 2.25 3i6hA1 PHE 120 HB3 -0.58 0.01 0.16 -0.04 3.06 2.60 3i6hA1 PHE 120 HD2 -0.10 0.01 -0.19 -0.04 7.28 6.96 3i6hA1 PHE 120 HE2 -0.02 -0.06 -0.20 -0.04 7.38 7.07 3i6hA1 PHE 120 HZ -0.01 -0.03 -0.18 -0.04 7.32 7.05 3i6hA1 ASP 121 H -0.38 0.71 0.38 -0.55 8.40 8.56 3i6hA1 ASP 121 HA -0.03 0.11 0.61 -0.75 4.63 4.57 3i6hA1 ASP 121 HB2 -0.09 -0.07 -0.11 -0.04 2.71 2.40 3i6hA1 ASP 121 HB3 -0.15 0.07 -0.03 -0.04 2.70 2.55 3i6hA1 ALA 122 H -0.56 0.40 0.28 -0.55 8.40 7.97 3i6hA1 ALA 122 HA 0.06 0.08 0.45 -0.75 4.34 4.17 3i6hA1 ALA 122 HB3 -0.03 0.07 -0.09 -0.04 1.41 1.31 3i6hA1 SER 123 H 0.09 0.22 0.17 -0.55 8.46 8.39 3i6hA1 SER 123 HA 0.03 0.26 0.84 -0.75 4.49 4.86 3i6hA1 SER 123 HB2 0.14 0.09 0.00 -0.04 3.95 4.14 3i6hA1 SER 123 HB3 0.29 -0.04 -0.06 -0.04 3.93 4.08 3i6hA1 VAL 124 H 0.10 0.71 0.10 -0.55 8.24 8.61 3i6hA1 VAL 124 HA 0.06 0.23 0.56 -0.75 4.13 4.22 3i6hA1 VAL 124 HB 0.05 0.02 0.04 -0.04 2.12 2.19 3i6hA1 VAL 124 HG13 0.01 0.01 -0.25 -0.04 0.97 0.69 3i6hA1 VAL 124 HG23 0.07 -0.00 -0.08 -0.04 0.95 0.90