============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 8 1.000 -1.731 -5.169 3.099 -99.200 -91.000 HIS 12 0.900 -0.318 -0.892 1.342 -99.200 -91.000 TYR 25 0.840 -6.244 14.777 -4.291 -99.200 -91.000 PHE 46 1.000 -2.068 6.488 0.599 -99.200 -91.000 HIS 48 0.900 -4.658 4.534 -5.874 -99.200 -91.000 TYR 73 0.840 2.856 -15.826 -1.864 -99.200 -91.000 TYR 92 0.840 -0.897 14.937 15.283 -99.200 -91.000 TYR 97 0.840 2.250 12.208 5.833 -99.200 -91.000 HIS 105 0.900 8.228 -4.923 -10.595 -99.200 -91.000 HIS 119 0.900 2.366 -8.971 7.011 -99.200 -91.000 PHE 120 1.000 4.575 -2.068 -0.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qwqA16 LYS 1 HA 0.00 -0.01 0.13 -0.75 4.32 3.69 1qwqA16 LYS 1 HB2 0.00 -0.02 -0.03 -0.04 1.87 1.78 1qwqA16 LYS 1 HB3 0.00 -0.03 -0.00 -0.04 1.79 1.72 1qwqA16 LYS 1 HG2 0.00 -0.00 0.01 -0.04 1.46 1.42 1qwqA16 LYS 1 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1qwqA16 LYS 1 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 1qwqA16 LYS 1 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1qwqA16 LYS 1 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1qwqA16 LYS 1 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1qwqA16 GLU 2 H 0.00 0.20 0.08 -0.55 8.60 8.33 1qwqA16 GLU 2 HA 0.01 -0.04 0.47 -0.75 4.29 3.98 1qwqA16 GLU 2 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 1qwqA16 GLU 2 HB3 0.00 0.06 0.11 -0.04 1.99 2.12 1qwqA16 GLU 2 HG2 0.01 -0.15 -0.14 -0.04 2.34 2.02 1qwqA16 GLU 2 HG3 0.01 -0.09 0.07 -0.04 2.34 2.30 1qwqA16 SER 3 H 0.01 0.01 0.05 -0.55 8.46 7.98 1qwqA16 SER 3 HA -0.00 0.21 0.63 -0.75 4.49 4.57 1qwqA16 SER 3 HB2 -0.00 0.25 -0.25 -0.04 3.95 3.91 1qwqA16 SER 3 HB3 0.00 -0.11 0.12 -0.04 3.93 3.91 1qwqA16 ALA 4 H 0.00 0.24 -0.03 -0.55 8.40 8.06 1qwqA16 ALA 4 HA 0.00 0.08 0.40 -0.75 4.34 4.07 1qwqA16 ALA 4 HB3 -0.05 0.07 -0.02 -0.04 1.41 1.37 1qwqA16 ALA 5 H -0.00 0.62 0.68 -0.55 8.40 9.14 1qwqA16 ALA 5 HA 0.15 0.21 0.51 -0.75 4.34 4.46 1qwqA16 ALA 5 HB3 0.03 0.01 0.10 -0.04 1.41 1.50 1qwqA16 ALA 6 H 0.03 0.23 -0.52 -0.55 8.40 7.60 1qwqA16 ALA 6 HA 0.03 0.09 0.43 -0.75 4.34 4.13 1qwqA16 ALA 6 HB3 0.02 -0.02 0.00 -0.04 1.41 1.37 1qwqA16 LYS 7 H 0.06 0.32 -0.34 -0.55 8.42 7.91 1qwqA16 LYS 7 HA 0.03 0.11 0.42 -0.75 4.32 4.13 1qwqA16 LYS 7 HB2 0.04 -0.17 0.11 -0.04 1.87 1.81 1qwqA16 LYS 7 HB3 0.06 0.10 0.10 -0.04 1.79 2.01 1qwqA16 LYS 7 HG2 0.03 0.01 0.03 -0.04 1.46 1.48 1qwqA16 LYS 7 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 1qwqA16 LYS 7 HD2 0.05 0.02 -0.07 -0.04 1.69 1.64 1qwqA16 LYS 7 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 1qwqA16 LYS 7 HE2 0.03 0.04 -0.03 -0.04 2.99 3.00 1qwqA16 LYS 7 HE3 0.02 0.01 -0.01 -0.04 2.99 2.98 1qwqA16 PHE 8 H 0.18 0.58 0.08 -0.55 8.34 8.63 1qwqA16 PHE 8 HA 0.00 0.05 0.46 -0.75 4.62 4.38 1qwqA16 PHE 8 HB2 -0.06 0.02 0.10 -0.04 3.15 3.17 1qwqA16 PHE 8 HB3 -0.04 0.07 0.19 -0.04 3.06 3.24 1qwqA16 PHE 8 HD2 -0.04 0.07 -0.06 -0.04 7.28 7.21 1qwqA16 PHE 8 HE2 -0.12 -0.02 -0.18 -0.04 7.38 7.02 1qwqA16 PHE 8 HZ -0.37 -0.04 -0.27 -0.04 7.32 6.60 1qwqA16 GLU 9 H 0.07 0.62 -0.23 -0.55 8.60 8.52 1qwqA16 GLU 9 HA -0.15 -0.10 0.42 -0.75 4.29 3.71 1qwqA16 GLU 9 HB2 0.02 0.05 0.16 -0.04 2.09 2.28 1qwqA16 GLU 9 HB3 0.01 0.11 0.23 -0.04 1.99 2.30 1qwqA16 GLU 9 HG2 -0.03 0.16 -0.10 -0.04 2.34 2.33 1qwqA16 GLU 9 HG3 -0.01 -0.11 0.04 -0.04 2.34 2.22 1qwqA16 ARG 10 H -0.01 0.57 -0.03 -0.55 8.46 8.44 1qwqA16 ARG 10 HA -0.02 -0.01 0.35 -0.75 4.34 3.91 1qwqA16 ARG 10 HB2 0.01 0.05 0.24 -0.04 1.90 2.15 1qwqA16 ARG 10 HB3 -0.00 -0.01 -0.00 -0.04 1.80 1.75 1qwqA16 ARG 10 HG2 0.00 0.08 0.15 -0.04 1.67 1.86 1qwqA16 ARG 10 HG3 0.01 -0.10 0.02 -0.04 1.67 1.56 1qwqA16 ARG 10 HD2 -0.01 0.04 0.04 -0.04 3.22 3.25 1qwqA16 ARG 10 HD3 -0.01 -0.02 0.05 -0.04 3.22 3.20 1qwqA16 GLN 11 H -0.02 0.47 -0.33 -0.55 8.47 8.05 1qwqA16 GLN 11 HA 0.00 0.06 0.53 -0.75 4.36 4.20 1qwqA16 GLN 11 HB2 0.01 0.04 0.11 -0.04 2.15 2.28 1qwqA16 GLN 11 HB3 0.02 -0.06 0.01 -0.04 2.02 1.95 1qwqA16 GLN 11 HG2 0.02 -0.00 -0.03 -0.04 2.40 2.35 1qwqA16 GLN 11 HG3 0.02 0.06 0.00 -0.04 2.39 2.43 1qwqA16 GLN 11 HE21 0.09 0.09 -0.15 -0.04 6.97 6.96 1qwqA16 GLN 11 HE22 0.08 -0.06 -0.06 -0.04 7.69 7.60 1qwqA16 HIS 12 H -0.13 0.61 0.08 -0.55 8.41 8.42 1qwqA16 HIS 12 HA -0.24 0.02 0.58 -0.75 4.63 4.24 1qwqA16 HIS 12 HB2 -0.63 -0.03 0.07 -0.04 3.26 2.63 1qwqA16 HIS 12 HB3 -0.84 -0.01 0.04 -0.04 3.20 2.34 1qwqA16 HIS 12 HD2 -0.33 -0.08 -0.18 -0.04 6.97 6.34 1qwqA16 HIS 12 HE1 -0.65 -0.05 0.00 -0.04 7.75 7.01 1qwqA16 MET 13 H -0.14 0.61 0.24 -0.55 8.47 8.64 1qwqA16 MET 13 HA -0.18 0.10 0.85 -0.75 4.52 4.54 1qwqA16 MET 13 HB2 -0.06 -0.05 0.00 -0.04 2.15 2.00 1qwqA16 MET 13 HB3 -0.07 -0.02 0.16 -0.04 2.03 2.06 1qwqA16 MET 13 HG2 -0.07 0.05 -0.39 -0.04 2.63 2.19 1qwqA16 MET 13 HG3 -0.04 -0.14 -0.35 -0.04 2.56 2.00 1qwqA16 MET 13 HE3 0.00 -0.04 -0.02 -0.04 2.10 2.00 1qwqA16 ASP 14 H -0.32 0.63 0.16 -0.55 8.40 8.32 1qwqA16 ASP 14 HA -0.08 0.19 0.29 -0.75 4.63 4.28 1qwqA16 ASP 14 HB2 -0.35 -0.01 0.12 -0.04 2.71 2.43 1qwqA16 ASP 14 HB3 -0.10 -0.02 0.07 -0.04 2.70 2.60 1qwqA16 SER 15 H -0.05 0.55 -0.04 -0.55 8.46 8.38 1qwqA16 SER 15 HA 0.03 -0.12 0.17 -0.75 4.49 3.82 1qwqA16 SER 15 HB2 -0.01 0.07 0.08 -0.04 3.95 4.05 1qwqA16 SER 15 HB3 0.00 0.02 0.17 -0.04 3.93 4.08 1qwqA16 GLY 16 H 0.16 0.26 0.24 -0.55 8.43 8.54 1qwqA16 GLY 16 HA2 0.04 -0.06 0.35 -0.51 4.01 3.83 1qwqA16 GLY 16 HA3 0.06 0.12 0.32 -0.51 4.01 3.99 1qwqA16 ASN 17 H 0.03 0.12 0.09 -0.55 8.53 8.22 1qwqA16 ASN 17 HA -0.00 0.06 0.68 -0.75 4.76 4.74 1qwqA16 ASN 17 HB2 -0.00 0.02 0.04 -0.04 2.88 2.89 1qwqA16 ASN 17 HB3 0.01 -0.03 0.11 -0.04 2.79 2.83 1qwqA16 ASN 17 HD21 0.02 -0.04 0.08 -0.04 7.03 7.05 1qwqA16 ASN 17 HD22 0.01 0.03 0.06 -0.04 7.74 7.79 1qwqA16 SER 18 H -0.05 0.25 0.18 -0.55 8.46 8.29 1qwqA16 SER 18 HA 0.01 0.06 0.42 -0.75 4.49 4.22 1qwqA16 SER 18 HB2 0.03 0.11 -0.22 -0.04 3.95 3.84 1qwqA16 SER 18 HB3 0.05 0.04 -0.17 -0.04 3.93 3.80 1qwqA16 PRO 19 HA -0.10 0.07 0.58 -0.51 4.44 4.48 1qwqA16 PRO 19 HB2 -0.13 -0.01 -0.00 -0.04 2.28 2.11 1qwqA16 PRO 19 HB3 -0.07 0.02 0.07 -0.04 2.02 2.01 1qwqA16 PRO 19 HG2 -0.03 0.02 0.15 -0.04 2.03 2.13 1qwqA16 PRO 19 HG3 -0.03 0.04 0.07 -0.04 2.03 2.08 1qwqA16 PRO 19 HD2 0.03 0.14 0.19 -0.04 3.68 4.00 1qwqA16 PRO 19 HD3 -0.01 0.11 0.11 -0.04 3.65 3.82 1qwqA16 SER 20 H -0.12 0.26 0.10 -0.55 8.46 8.15 1qwqA16 SER 20 HA -0.34 0.08 0.73 -0.75 4.49 4.20 1qwqA16 SER 20 HB2 0.00 0.05 0.15 -0.04 3.95 4.11 1qwqA16 SER 20 HB3 0.12 -0.03 0.00 -0.04 3.93 3.97 1qwqA16 SER 21 H -0.37 0.17 -0.06 -0.55 8.46 7.66 1qwqA16 SER 21 HA -0.04 0.13 0.49 -0.75 4.49 4.32 1qwqA16 SER 21 HB2 -0.09 0.04 -0.31 -0.04 3.95 3.55 1qwqA16 SER 21 HB3 -0.10 0.01 0.08 -0.04 3.93 3.88 1qwqA16 SER 22 H -0.07 0.25 0.06 -0.55 8.46 8.15 1qwqA16 SER 22 HA -0.02 0.20 0.60 -0.75 4.49 4.52 1qwqA16 SER 22 HB2 -0.02 -0.06 0.09 -0.04 3.95 3.91 1qwqA16 SER 22 HB3 0.00 -0.01 0.13 -0.04 3.93 4.01 1qwqA16 SER 23 H 0.03 0.25 0.19 -0.55 8.46 8.39 1qwqA16 SER 23 HA 0.10 0.18 0.46 -0.75 4.49 4.47 1qwqA16 SER 23 HB2 0.05 0.06 0.04 -0.04 3.95 4.06 1qwqA16 SER 23 HB3 0.05 -0.01 0.26 -0.04 3.93 4.18 1qwqA16 ASN 24 H 0.05 0.12 -0.01 -0.55 8.53 8.15 1qwqA16 ASN 24 HA 0.05 0.08 0.43 -0.75 4.76 4.57 1qwqA16 ASN 24 HB2 0.03 0.08 0.06 -0.04 2.88 3.02 1qwqA16 ASN 24 HB3 0.03 0.02 0.11 -0.04 2.79 2.91 1qwqA16 ASN 24 HD21 0.05 0.04 -0.12 -0.04 7.03 6.96 1qwqA16 ASN 24 HD22 0.09 0.03 -0.09 -0.04 7.74 7.73 1qwqA16 TYR 25 H 0.17 0.13 -0.58 -0.55 8.29 7.46 1qwqA16 TYR 25 HA -0.02 0.10 0.47 -0.75 4.56 4.36 1qwqA16 TYR 25 HB2 -0.01 -0.08 0.08 -0.04 3.06 3.02 1qwqA16 TYR 25 HB3 -0.01 0.02 0.15 -0.04 2.98 3.10 1qwqA16 TYR 25 HD2 -0.03 -0.02 -0.08 -0.04 7.15 6.98 1qwqA16 TYR 25 HE2 -0.03 0.03 -0.01 -0.04 6.85 6.79 1qwqA16 CYS 26 H 0.16 0.41 -0.08 -0.55 8.50 8.45 1qwqA16 CYS 26 HA -0.02 0.07 0.45 -0.75 4.58 4.33 1qwqA16 CYS 26 HB2 0.15 -0.01 -0.01 -0.04 2.97 3.06 1qwqA16 CYS 26 HB3 0.16 0.14 0.14 -0.04 2.97 3.37 1qwqA16 ASN 27 H 0.17 0.59 0.01 -0.55 8.53 8.75 1qwqA16 ASN 27 HA 0.33 0.03 0.34 -0.75 4.76 4.70 1qwqA16 ASN 27 HB2 0.16 -0.13 0.10 -0.04 2.88 2.97 1qwqA16 ASN 27 HB3 0.08 0.07 0.18 -0.04 2.79 3.07 1qwqA16 ASN 27 HD21 0.07 -0.18 -0.21 -0.04 7.03 6.67 1qwqA16 ASN 27 HD22 -0.04 0.45 -0.06 -0.04 7.74 8.06 1qwqA16 LEU 28 H 0.03 0.63 -0.16 -0.55 8.37 8.32 1qwqA16 LEU 28 HA -0.03 -0.01 0.40 -0.75 4.35 3.96 1qwqA16 LEU 28 HB2 -0.04 0.00 0.14 -0.04 1.64 1.70 1qwqA16 LEU 28 HB3 -0.12 0.07 0.21 -0.04 1.64 1.75 1qwqA16 LEU 28 HG -0.17 0.03 -0.25 -0.04 1.64 1.21 1qwqA16 LEU 28 HD13 -0.07 -0.02 0.03 -0.04 0.93 0.84 1qwqA16 LEU 28 HD23 -0.18 -0.01 -0.01 -0.04 0.89 0.64 1qwqA16 MET 29 H -0.12 0.60 -0.21 -0.55 8.47 8.19 1qwqA16 MET 29 HA -0.18 -0.01 0.37 -0.75 4.52 3.94 1qwqA16 MET 29 HB2 -0.22 0.10 0.17 -0.04 2.15 2.16 1qwqA16 MET 29 HB3 -0.36 0.06 0.15 -0.04 2.03 1.84 1qwqA16 MET 29 HG2 -0.29 0.01 -0.06 -0.04 2.63 2.25 1qwqA16 MET 29 HG3 -0.21 -0.04 0.03 -0.04 2.56 2.30 1qwqA16 MET 29 HE3 -0.08 0.01 -0.05 -0.04 2.10 1.95 1qwqA16 MET 30 H -0.08 0.60 -0.12 -0.55 8.47 8.32 1qwqA16 MET 30 HA -0.05 0.04 0.38 -0.75 4.52 4.13 1qwqA16 MET 30 HB2 0.05 0.09 0.09 -0.04 2.15 2.34 1qwqA16 MET 30 HB3 0.03 -0.09 -0.06 -0.04 2.03 1.87 1qwqA16 MET 30 HG2 0.07 0.02 -0.03 -0.04 2.63 2.66 1qwqA16 MET 30 HG3 0.03 0.07 -0.05 -0.04 2.56 2.58 1qwqA16 MET 30 HE3 -0.56 0.02 -0.16 -0.04 2.10 1.35 1qwqA16 CYS 31 H 0.02 0.67 -0.08 -0.55 8.50 8.57 1qwqA16 CYS 31 HA 0.04 -0.05 0.40 -0.75 4.58 4.22 1qwqA16 CYS 31 HB2 0.03 -0.00 0.08 -0.04 2.97 3.04 1qwqA16 CYS 31 HB3 -0.01 0.05 0.18 -0.04 2.97 3.15 1qwqA16 CYS 32 H -0.04 0.76 -0.02 -0.55 8.50 8.65 1qwqA16 CYS 32 HA -0.03 -0.01 0.41 -0.75 4.58 4.20 1qwqA16 CYS 32 HB2 -0.07 -0.07 0.10 -0.04 2.97 2.89 1qwqA16 CYS 32 HB3 -0.09 0.09 0.15 -0.04 2.97 3.09 1qwqA16 ARG 33 H -0.06 0.63 -0.05 -0.55 8.46 8.43 1qwqA16 ARG 33 HA -0.04 0.00 0.45 -0.75 4.34 4.00 1qwqA16 ARG 33 HB2 -0.08 0.07 0.15 -0.04 1.90 2.00 1qwqA16 ARG 33 HB3 -0.04 -0.06 0.12 -0.04 1.80 1.78 1qwqA16 ARG 33 HG2 -0.02 -0.03 0.05 -0.04 1.67 1.62 1qwqA16 ARG 33 HG3 -0.04 -0.04 0.07 -0.04 1.67 1.62 1qwqA16 ARG 33 HD2 -0.10 -0.05 -0.04 -0.04 3.22 2.99 1qwqA16 ARG 33 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.12 1qwqA16 LYS 34 H -0.01 0.38 -0.51 -0.55 8.42 7.73 1qwqA16 LYS 34 HA 0.02 0.07 0.34 -0.75 4.32 3.99 1qwqA16 LYS 34 HB2 0.00 0.15 -0.35 -0.04 1.87 1.63 1qwqA16 LYS 34 HB3 0.01 -0.01 0.14 -0.04 1.79 1.89 1qwqA16 LYS 34 HG2 0.02 0.09 0.10 -0.04 1.46 1.62 1qwqA16 LYS 34 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 1qwqA16 LYS 34 HD2 0.02 -0.03 0.17 -0.04 1.69 1.82 1qwqA16 LYS 34 HD3 0.04 -0.18 0.12 -0.04 1.68 1.62 1qwqA16 LYS 34 HE2 0.04 0.22 0.09 -0.04 2.99 3.30 1qwqA16 LYS 34 HE3 0.04 -0.02 0.04 -0.04 2.99 3.00 1qwqA16 MET 35 H 0.02 0.32 -0.18 -0.55 8.47 8.07 1qwqA16 MET 35 HA 0.02 0.11 0.36 -0.75 4.52 4.25 1qwqA16 MET 35 HB2 0.03 -0.04 -0.01 -0.04 2.15 2.09 1qwqA16 MET 35 HB3 0.03 -0.02 0.07 -0.04 2.03 2.06 1qwqA16 MET 35 HG2 0.01 0.05 -0.07 -0.04 2.63 2.58 1qwqA16 MET 35 HG3 0.01 -0.01 -0.06 -0.04 2.56 2.46 1qwqA16 MET 35 HE3 0.12 -0.00 0.02 -0.04 2.10 2.20 1qwqA16 THR 36 H 0.05 0.10 -0.51 -0.55 8.28 7.37 1qwqA16 THR 36 HA 0.08 -0.02 0.37 -0.75 4.39 4.06 1qwqA16 THR 36 HB 0.16 0.09 -0.03 -0.04 4.32 4.51 1qwqA16 THR 36 HG23 0.14 -0.03 -0.03 -0.04 1.22 1.25 1qwqA16 GLN 37 H 0.04 0.39 -0.36 -0.55 8.47 8.00 1qwqA16 GLN 37 HA 0.03 0.10 0.37 -0.75 4.36 4.10 1qwqA16 GLN 37 HB2 0.02 0.09 -0.14 -0.04 2.15 2.07 1qwqA16 GLN 37 HB3 0.01 0.00 0.09 -0.04 2.02 2.09 1qwqA16 GLN 37 HG2 0.01 -0.01 -0.17 -0.04 2.40 2.19 1qwqA16 GLN 37 HG3 0.01 0.00 0.00 -0.04 2.39 2.37 1qwqA16 GLN 37 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 1qwqA16 GLN 37 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.59 1qwqA16 GLY 38 H 0.00 0.48 0.38 -0.55 8.43 8.74 1qwqA16 GLY 38 HA2 0.03 0.07 0.33 -0.51 4.01 3.94 1qwqA16 GLY 38 HA3 -0.02 -0.02 0.39 -0.51 4.01 3.84 1qwqA16 LYS 39 H -0.01 0.57 0.10 -0.55 8.42 8.53 1qwqA16 LYS 39 HA -0.50 0.05 0.46 -0.75 4.32 3.57 1qwqA16 LYS 39 HB2 -0.10 -0.00 -0.25 -0.04 1.87 1.48 1qwqA16 LYS 39 HB3 -0.05 0.03 0.07 -0.04 1.79 1.81 1qwqA16 LYS 39 HG2 -0.14 -0.06 0.18 -0.04 1.46 1.40 1qwqA16 LYS 39 HG3 -0.21 0.08 0.17 -0.04 1.46 1.45 1qwqA16 LYS 39 HD2 -0.06 -0.00 0.01 -0.04 1.69 1.61 1qwqA16 LYS 39 HD3 -0.03 0.02 0.05 -0.04 1.68 1.67 1qwqA16 LYS 39 HE2 -0.07 0.00 0.05 -0.04 2.99 2.93 1qwqA16 LYS 39 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.93 1qwqA16 CYS 40 H -0.01 0.28 0.15 -0.55 8.50 8.38 1qwqA16 CYS 40 HA 0.15 0.09 0.64 -0.75 4.58 4.71 1qwqA16 CYS 40 HB2 0.34 0.03 0.00 -0.04 2.97 3.30 1qwqA16 CYS 40 HB3 0.36 -0.01 -0.40 -0.04 2.97 2.89 1qwqA16 LYS 41 H 0.08 0.16 0.06 -0.55 8.42 8.16 1qwqA16 LYS 41 HA 0.05 0.18 0.79 -0.75 4.32 4.59 1qwqA16 LYS 41 HB2 -0.01 0.05 0.08 -0.04 1.87 1.96 1qwqA16 LYS 41 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 1qwqA16 LYS 41 HG2 -0.08 -0.11 0.04 -0.04 1.46 1.26 1qwqA16 LYS 41 HG3 -0.11 0.15 -0.13 -0.04 1.46 1.32 1qwqA16 LYS 41 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.56 1qwqA16 LYS 41 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1qwqA16 LYS 41 HE2 0.02 -0.04 -0.11 -0.04 2.99 2.82 1qwqA16 LYS 41 HE3 0.02 -0.10 -0.23 -0.04 2.99 2.64 1qwqA16 PRO 42 HA 0.24 0.03 0.28 -0.51 4.44 4.48 1qwqA16 PRO 42 HB2 0.07 0.01 0.05 -0.04 2.28 2.37 1qwqA16 PRO 42 HB3 0.09 0.05 0.12 -0.04 2.02 2.24 1qwqA16 PRO 42 HG2 0.04 0.03 0.10 -0.04 2.03 2.16 1qwqA16 PRO 42 HG3 0.04 0.05 0.10 -0.04 2.03 2.19 1qwqA16 PRO 42 HD2 0.03 0.12 0.26 -0.04 3.68 4.05 1qwqA16 PRO 42 HD3 0.06 0.20 0.26 -0.04 3.65 4.13 1qwqA16 VAL 43 H -0.02 0.21 -0.15 -0.55 8.24 7.72 1qwqA16 VAL 43 HA -0.04 0.24 0.98 -0.75 4.13 4.55 1qwqA16 VAL 43 HB -0.01 -0.03 0.02 -0.04 2.12 2.07 1qwqA16 VAL 43 HG13 -0.03 0.01 0.00 -0.04 0.97 0.91 1qwqA16 VAL 43 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.78 1qwqA16 ASN 44 H -0.19 0.79 0.42 -0.55 8.53 9.01 1qwqA16 ASN 44 HA -0.29 0.09 0.32 -0.75 4.76 4.14 1qwqA16 ASN 44 HB2 -0.28 0.06 -0.20 -0.04 2.88 2.43 1qwqA16 ASN 44 HB3 -0.69 -0.04 -0.06 -0.04 2.79 1.96 1qwqA16 ASN 44 HD21 -0.13 0.04 0.08 -0.04 7.03 6.98 1qwqA16 ASN 44 HD22 -0.13 0.07 0.02 -0.04 7.74 7.66 1qwqA16 THR 45 H -0.89 0.26 0.05 -0.55 8.28 7.16 1qwqA16 THR 45 HA -0.54 0.12 0.74 -0.75 4.39 3.95 1qwqA16 THR 45 HB -0.88 -0.01 0.06 -0.04 4.32 3.45 1qwqA16 THR 45 HG23 -0.32 -0.02 -0.27 -0.04 1.22 0.58 1qwqA16 PHE 46 H -0.59 0.65 0.14 -0.55 8.34 7.99 1qwqA16 PHE 46 HA -0.42 0.42 0.73 -0.75 4.62 4.59 1qwqA16 PHE 46 HB2 -0.02 -0.05 0.27 -0.04 3.15 3.31 1qwqA16 PHE 46 HB3 -0.32 0.04 0.12 -0.04 3.06 2.86 1qwqA16 PHE 46 HD2 -0.15 0.12 -0.01 -0.04 7.28 7.20 1qwqA16 PHE 46 HE2 -0.13 0.02 -0.07 -0.04 7.38 7.16 1qwqA16 PHE 46 HZ -0.17 -0.02 -0.09 -0.04 7.32 7.00 1qwqA16 VAL 47 H -0.36 0.47 0.35 -0.55 8.24 8.14 1qwqA16 VAL 47 HA 0.03 0.07 0.65 -0.75 4.13 4.12 1qwqA16 VAL 47 HB -0.02 0.02 0.00 -0.04 2.12 2.09 1qwqA16 VAL 47 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.83 1qwqA16 VAL 47 HG23 0.01 0.06 -0.09 -0.04 0.95 0.88 1qwqA16 HIS 48 H 0.14 0.17 -0.13 -0.55 8.41 8.04 1qwqA16 HIS 48 HA 0.02 0.07 0.48 -0.75 4.63 4.44 1qwqA16 HIS 48 HB2 0.02 0.04 0.16 -0.04 3.26 3.44 1qwqA16 HIS 48 HB3 0.02 -0.03 0.04 -0.04 3.20 3.19 1qwqA16 HIS 48 HD2 0.01 0.16 0.12 -0.04 6.97 7.22 1qwqA16 HIS 48 HE1 0.10 -0.06 0.04 -0.04 7.75 7.79 1qwqA16 GLU 49 H 0.05 0.29 -0.04 -0.55 8.60 8.35 1qwqA16 GLU 49 HA 0.06 0.16 0.70 -0.75 4.29 4.45 1qwqA16 GLU 49 HB2 0.08 -0.01 -0.40 -0.04 2.09 1.71 1qwqA16 GLU 49 HB3 0.06 0.02 -0.19 -0.04 1.99 1.84 1qwqA16 GLU 49 HG2 0.05 -0.05 -0.00 -0.04 2.34 2.30 1qwqA16 GLU 49 HG3 0.05 0.05 0.08 -0.04 2.34 2.48 1qwqA16 SER 50 H 0.04 0.17 0.10 -0.55 8.46 8.22 1qwqA16 SER 50 HA 0.03 0.14 0.47 -0.75 4.49 4.37 1qwqA16 SER 50 HB2 0.03 -0.11 0.15 -0.04 3.95 3.98 1qwqA16 SER 50 HB3 0.02 0.05 0.09 -0.04 3.93 4.04 1qwqA16 LEU 51 H 0.02 0.26 0.21 -0.55 8.37 8.32 1qwqA16 LEU 51 HA 0.03 0.11 0.34 -0.75 4.35 4.07 1qwqA16 LEU 51 HB2 0.02 0.11 0.15 -0.04 1.64 1.87 1qwqA16 LEU 51 HB3 0.01 -0.04 0.13 -0.04 1.64 1.70 1qwqA16 LEU 51 HG 0.01 -0.01 -0.23 -0.04 1.64 1.37 1qwqA16 LEU 51 HD13 0.02 0.00 0.00 -0.04 0.93 0.92 1qwqA16 LEU 51 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1qwqA16 ALA 52 H 0.02 0.09 -0.23 -0.55 8.40 7.74 1qwqA16 ALA 52 HA 0.01 0.12 0.41 -0.75 4.34 4.13 1qwqA16 ALA 52 HB3 0.01 0.02 0.03 -0.04 1.41 1.44 1qwqA16 ASP 53 H 0.02 0.23 -0.30 -0.55 8.40 7.80 1qwqA16 ASP 53 HA 0.02 0.07 0.45 -0.75 4.63 4.42 1qwqA16 ASP 53 HB2 0.03 0.01 0.09 -0.04 2.71 2.79 1qwqA16 ASP 53 HB3 0.03 0.05 0.14 -0.04 2.70 2.89 1qwqA16 VAL 54 H 0.04 0.51 -0.17 -0.55 8.24 8.06 1qwqA16 VAL 54 HA 0.06 -0.02 0.27 -0.75 4.13 3.68 1qwqA16 VAL 54 HB 0.04 0.07 0.10 -0.04 2.12 2.30 1qwqA16 VAL 54 HG13 0.08 0.00 -0.09 -0.04 0.97 0.92 1qwqA16 VAL 54 HG23 0.06 0.00 -0.18 -0.04 0.95 0.80 1qwqA16 LYS 55 H 0.02 0.59 -0.16 -0.55 8.42 8.31 1qwqA16 LYS 55 HA -0.02 0.05 0.64 -0.75 4.32 4.23 1qwqA16 LYS 55 HB2 0.00 0.05 0.14 -0.04 1.87 2.02 1qwqA16 LYS 55 HB3 -0.02 0.02 0.03 -0.04 1.79 1.78 1qwqA16 LYS 55 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.46 1qwqA16 LYS 55 HG3 0.01 0.03 0.02 -0.04 1.46 1.47 1qwqA16 LYS 55 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 1qwqA16 LYS 55 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1qwqA16 LYS 55 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 1qwqA16 LYS 55 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.84 1qwqA16 ALA 56 H 0.01 0.53 -0.10 -0.55 8.40 8.30 1qwqA16 ALA 56 HA -0.00 0.04 0.39 -0.75 4.34 4.01 1qwqA16 ALA 56 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 1qwqA16 VAL 57 H 0.02 0.76 -0.08 -0.55 8.24 8.39 1qwqA16 VAL 57 HA 0.04 -0.07 0.38 -0.75 4.13 3.72 1qwqA16 VAL 57 HB 0.05 0.22 0.11 -0.04 2.12 2.46 1qwqA16 VAL 57 HG13 0.08 0.00 -0.31 -0.04 0.97 0.70 1qwqA16 VAL 57 HG23 0.06 -0.04 -0.00 -0.04 0.95 0.92 1qwqA16 CYS 58 H -0.03 0.41 -0.32 -0.55 8.50 8.02 1qwqA16 CYS 58 HA -0.22 -0.07 0.24 -0.75 4.58 3.78 1qwqA16 CYS 58 HB2 -0.12 -0.06 0.09 -0.04 2.97 2.83 1qwqA16 CYS 58 HB3 -0.14 0.28 0.10 -0.04 2.97 3.17 1qwqA16 SER 59 H -0.06 0.53 -0.51 -0.55 8.46 7.87 1qwqA16 SER 59 HA -0.03 0.07 0.74 -0.75 4.49 4.51 1qwqA16 SER 59 HB2 -0.03 0.06 0.11 -0.04 3.95 4.05 1qwqA16 SER 59 HB3 -0.02 -0.08 0.18 -0.04 3.93 3.97 1qwqA16 GLN 60 H 0.05 0.54 -0.14 -0.55 8.47 8.37 1qwqA16 GLN 60 HA 0.03 0.09 0.66 -0.75 4.36 4.39 1qwqA16 GLN 60 HB2 0.03 0.01 -0.18 -0.04 2.15 1.97 1qwqA16 GLN 60 HB3 0.05 0.16 0.24 -0.04 2.02 2.44 1qwqA16 GLN 60 HG2 0.03 -0.28 0.05 -0.04 2.40 2.16 1qwqA16 GLN 60 HG3 0.03 0.03 -0.11 -0.04 2.39 2.30 1qwqA16 GLN 60 HE21 0.02 0.03 0.08 -0.04 6.97 7.06 1qwqA16 GLN 60 HE22 0.02 -0.02 0.02 -0.04 7.69 7.66 1qwqA16 LYS 61 H 0.11 0.30 0.06 -0.55 8.42 8.33 1qwqA16 LYS 61 HA 0.04 0.10 0.66 -0.75 4.32 4.36 1qwqA16 LYS 61 HB2 0.02 0.07 -0.16 -0.04 1.87 1.75 1qwqA16 LYS 61 HB3 0.02 0.02 0.08 -0.04 1.79 1.87 1qwqA16 LYS 61 HG2 -0.02 -0.05 -0.19 -0.04 1.46 1.15 1qwqA16 LYS 61 HG3 -0.01 0.06 -0.02 -0.04 1.46 1.46 1qwqA16 LYS 61 HD2 -0.02 -0.03 -0.10 -0.04 1.69 1.50 1qwqA16 LYS 61 HD3 -0.04 -0.03 -0.07 -0.04 1.68 1.50 1qwqA16 LYS 61 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1qwqA16 LYS 61 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1qwqA16 LYS 62 H 0.06 0.15 0.04 -0.55 8.42 8.11 1qwqA16 LYS 62 HA -0.35 0.22 0.69 -0.75 4.32 4.12 1qwqA16 LYS 62 HB2 0.08 0.03 0.10 -0.04 1.87 2.04 1qwqA16 LYS 62 HB3 -0.04 -0.04 0.08 -0.04 1.79 1.75 1qwqA16 LYS 62 HG2 -0.50 0.12 0.06 -0.04 1.46 1.10 1qwqA16 LYS 62 HG3 -0.13 0.01 0.01 -0.04 1.46 1.31 1qwqA16 LYS 62 HD2 -0.10 -0.02 -0.07 -0.04 1.69 1.45 1qwqA16 LYS 62 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.53 1qwqA16 LYS 62 HE2 -0.09 0.00 -0.35 -0.04 2.99 2.51 1qwqA16 LYS 62 HE3 -0.15 -0.06 -0.39 -0.04 2.99 2.35 1qwqA16 VAL 63 H -0.36 0.85 0.30 -0.55 8.24 8.47 1qwqA16 VAL 63 HA -0.11 0.08 0.53 -0.75 4.13 3.88 1qwqA16 VAL 63 HB -0.09 0.04 -0.00 -0.04 2.12 2.03 1qwqA16 VAL 63 HG13 -0.07 0.02 -0.21 -0.04 0.97 0.67 1qwqA16 VAL 63 HG23 -0.11 -0.03 -0.30 -0.04 0.95 0.48 1qwqA16 THR 64 H -0.09 0.15 0.11 -0.55 8.28 7.90 1qwqA16 THR 64 HA -0.10 0.04 0.68 -0.75 4.39 4.25 1qwqA16 THR 64 HB -0.06 0.01 0.10 -0.04 4.32 4.33 1qwqA16 THR 64 HG23 -0.05 0.03 0.08 -0.04 1.22 1.25 1qwqA16 CYS 65 H -0.09 0.23 0.25 -0.55 8.50 8.35 1qwqA16 CYS 65 HA -0.07 0.11 0.48 -0.75 4.58 4.34 1qwqA16 CYS 65 HB2 -0.05 -0.08 -0.04 -0.04 2.97 2.75 1qwqA16 CYS 65 HB3 -0.06 0.05 -0.14 -0.04 2.97 2.78 1qwqA16 LYS 66 H -0.05 0.18 0.01 -0.55 8.42 8.01 1qwqA16 LYS 66 HA -0.03 0.13 0.51 -0.75 4.32 4.17 1qwqA16 LYS 66 HB2 -0.04 0.01 0.16 -0.04 1.87 1.96 1qwqA16 LYS 66 HB3 -0.03 0.05 0.14 -0.04 1.79 1.91 1qwqA16 LYS 66 HG2 -0.03 0.04 -0.01 -0.04 1.46 1.41 1qwqA16 LYS 66 HG3 -0.04 -0.03 0.02 -0.04 1.46 1.37 1qwqA16 LYS 66 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 1qwqA16 LYS 66 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1qwqA16 LYS 66 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1qwqA16 LYS 66 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1qwqA16 ASP 67 H -0.04 0.52 -0.21 -0.55 8.40 8.13 1qwqA16 ASP 67 HA -0.03 0.16 0.54 -0.75 4.63 4.54 1qwqA16 ASP 67 HB2 -0.04 -0.11 -0.41 -0.04 2.71 2.11 1qwqA16 ASP 67 HB3 -0.04 -0.16 -0.13 -0.04 2.70 2.33 1qwqA16 GLY 68 H -0.04 0.24 0.12 -0.55 8.43 8.21 1qwqA16 GLY 68 HA2 -0.03 0.03 0.35 -0.51 4.01 3.84 1qwqA16 GLY 68 HA3 -0.03 0.08 0.46 -0.51 4.01 4.02 1qwqA16 GLN 69 H -0.03 -0.01 -0.14 -0.55 8.47 7.75 1qwqA16 GLN 69 HA -0.02 0.16 0.66 -0.75 4.36 4.41 1qwqA16 GLN 69 HB2 -0.02 0.16 -0.24 -0.04 2.15 2.01 1qwqA16 GLN 69 HB3 -0.03 -0.15 -0.03 -0.04 2.02 1.77 1qwqA16 GLN 69 HG2 -0.02 -0.02 -0.20 -0.04 2.40 2.12 1qwqA16 GLN 69 HG3 -0.02 0.03 0.01 -0.04 2.39 2.37 1qwqA16 GLN 69 HE21 -0.03 -0.06 -0.05 -0.04 6.97 6.78 1qwqA16 GLN 69 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.59 1qwqA16 THR 70 H -0.03 0.02 0.07 -0.55 8.28 7.80 1qwqA16 THR 70 HA 0.00 0.19 0.65 -0.75 4.39 4.47 1qwqA16 THR 70 HB -0.00 0.06 -0.04 -0.04 4.32 4.29 1qwqA16 THR 70 HG23 -0.03 0.03 -0.02 -0.04 1.22 1.16 1qwqA16 ASN 71 H 0.01 0.28 0.18 -0.55 8.53 8.46 1qwqA16 ASN 71 HA -0.12 0.02 0.92 -0.75 4.76 4.82 1qwqA16 ASN 71 HB2 -0.03 0.03 0.00 -0.04 2.88 2.84 1qwqA16 ASN 71 HB3 0.03 0.04 0.17 -0.04 2.79 2.99 1qwqA16 ASN 71 HD21 -0.21 -0.03 -0.09 -0.04 7.03 6.66 1qwqA16 ASN 71 HD22 -0.16 -0.08 0.09 -0.04 7.74 7.55 1qwqA16 CYS 72 H -0.25 0.50 0.36 -0.55 8.50 8.56 1qwqA16 CYS 72 HA -0.04 0.17 0.92 -0.75 4.58 4.88 1qwqA16 CYS 72 HB2 -0.13 0.06 -0.23 -0.04 2.97 2.64 1qwqA16 CYS 72 HB3 -0.09 -0.00 -0.06 -0.04 2.97 2.78 1qwqA16 TYR 73 H 0.07 0.71 0.27 -0.55 8.29 8.78 1qwqA16 TYR 73 HA -0.02 0.22 0.88 -0.75 4.56 4.89 1qwqA16 TYR 73 HB2 -0.01 -0.15 -0.04 -0.04 3.06 2.82 1qwqA16 TYR 73 HB3 -0.00 0.17 -0.06 -0.04 2.98 3.04 1qwqA16 TYR 73 HD2 -0.02 -0.13 -0.17 -0.04 7.15 6.79 1qwqA16 TYR 73 HE2 -0.02 -0.04 0.00 -0.04 6.85 6.76 1qwqA16 GLN 74 H 0.02 0.67 0.25 -0.55 8.47 8.87 1qwqA16 GLN 74 HA 0.02 0.08 0.87 -0.75 4.36 4.58 1qwqA16 GLN 74 HB2 -0.06 -0.06 0.03 -0.04 2.15 2.03 1qwqA16 GLN 74 HB3 -0.03 0.07 0.05 -0.04 2.02 2.06 1qwqA16 GLN 74 HG2 -0.04 -0.04 -0.60 -0.04 2.40 1.69 1qwqA16 GLN 74 HG3 -0.08 0.02 -0.05 -0.04 2.39 2.24 1qwqA16 GLN 74 HE21 -0.27 -0.04 -0.11 -0.04 6.97 6.52 1qwqA16 GLN 74 HE22 -0.26 -0.02 -0.08 -0.04 7.69 7.30 1qwqA16 SER 75 H 0.06 0.60 0.35 -0.55 8.46 8.93 1qwqA16 SER 75 HA 0.06 0.02 0.82 -0.75 4.49 4.64 1qwqA16 SER 75 HB2 0.09 -0.10 0.05 -0.04 3.95 3.94 1qwqA16 SER 75 HB3 0.10 -0.01 0.12 -0.04 3.93 4.10 1qwqA16 LYS 76 H 0.04 0.15 0.14 -0.55 8.42 8.20 1qwqA16 LYS 76 HA 0.02 0.11 0.61 -0.75 4.32 4.30 1qwqA16 LYS 76 HB2 0.02 0.06 0.06 -0.04 1.87 1.97 1qwqA16 LYS 76 HB3 0.03 -0.05 0.05 -0.04 1.79 1.77 1qwqA16 LYS 76 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.37 1qwqA16 LYS 76 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 1qwqA16 LYS 76 HD2 0.01 0.06 -0.01 -0.04 1.69 1.71 1qwqA16 LYS 76 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 1qwqA16 LYS 76 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1qwqA16 LYS 76 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1qwqA16 SER 77 H 0.05 -0.06 -0.13 -0.55 8.46 7.78 1qwqA16 SER 77 HA 0.05 0.14 0.62 -0.75 4.49 4.54 1qwqA16 SER 77 HB2 0.05 0.10 -0.01 -0.04 3.95 4.05 1qwqA16 SER 77 HB3 0.04 0.02 0.06 -0.04 3.93 4.01 1qwqA16 THR 78 H 0.06 0.26 0.16 -0.55 8.28 8.21 1qwqA16 THR 78 HA 0.09 0.18 0.33 -0.75 4.39 4.23 1qwqA16 THR 78 HB 0.03 -0.03 -0.31 -0.04 4.32 3.97 1qwqA16 THR 78 HG23 0.10 0.02 -0.24 -0.04 1.22 1.06 1qwqA16 MET 79 H 0.05 0.76 0.31 -0.55 8.47 9.04 1qwqA16 MET 79 HA 0.04 0.10 0.52 -0.75 4.52 4.43 1qwqA16 MET 79 HB2 0.07 -0.00 -0.34 -0.04 2.15 1.83 1qwqA16 MET 79 HB3 0.08 -0.02 -0.16 -0.04 2.03 1.89 1qwqA16 MET 79 HG2 0.07 -0.05 -0.06 -0.04 2.63 2.56 1qwqA16 MET 79 HG3 0.07 0.05 0.09 -0.04 2.56 2.73 1qwqA16 MET 79 HE3 0.02 0.00 0.11 -0.04 2.10 2.19 1qwqA16 ARG 80 H 0.03 0.17 0.12 -0.55 8.46 8.23 1qwqA16 ARG 80 HA 0.02 0.13 0.35 -0.75 4.34 4.08 1qwqA16 ARG 80 HB2 -0.03 0.04 0.02 -0.04 1.90 1.89 1qwqA16 ARG 80 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 1qwqA16 ARG 80 HG2 -0.02 -0.02 0.12 -0.04 1.67 1.71 1qwqA16 ARG 80 HG3 0.03 0.01 0.21 -0.04 1.67 1.87 1qwqA16 ARG 80 HD2 -0.23 0.04 0.08 -0.04 3.22 3.07 1qwqA16 ARG 80 HD3 -0.13 -0.03 0.05 -0.04 3.22 3.07 1qwqA16 ILE 81 H 0.05 0.68 0.57 -0.55 8.25 9.00 1qwqA16 ILE 81 HA 0.11 0.13 0.80 -0.75 4.18 4.47 1qwqA16 ILE 81 HB 0.01 -0.01 -0.14 -0.04 1.89 1.71 1qwqA16 ILE 81 HG12 0.04 0.17 0.22 -0.04 1.49 1.88 1qwqA16 ILE 81 HG13 0.03 -0.05 0.03 -0.04 1.21 1.18 1qwqA16 ILE 81 HG23 0.10 0.01 -0.08 -0.04 0.93 0.92 1qwqA16 ILE 81 HD13 0.10 -0.01 -0.11 -0.04 0.88 0.82 1qwqA16 THR 82 H 0.13 0.73 0.10 -0.55 8.28 8.69 1qwqA16 THR 82 HA 0.06 0.21 0.83 -0.75 4.39 4.73 1qwqA16 THR 82 HB 0.36 0.04 0.24 -0.04 4.32 4.92 1qwqA16 THR 82 HG23 0.16 -0.03 -0.13 -0.04 1.22 1.18 1qwqA16 ASP 83 H 0.01 0.63 0.15 -0.55 8.40 8.64 1qwqA16 ASP 83 HA -0.17 0.05 0.76 -0.75 4.63 4.52 1qwqA16 ASP 83 HB2 -0.02 -0.02 0.07 -0.04 2.71 2.70 1qwqA16 ASP 83 HB3 -0.00 -0.03 0.07 -0.04 2.70 2.69 1qwqA16 CYS 84 H -0.17 0.80 0.38 -0.55 8.50 8.97 1qwqA16 CYS 84 HA 0.06 0.27 0.91 -0.75 4.58 5.07 1qwqA16 CYS 84 HB2 0.21 0.02 -0.25 -0.04 2.97 2.91 1qwqA16 CYS 84 HB3 0.01 -0.03 -0.07 -0.04 2.97 2.84 1qwqA16 ARG 85 H 0.11 0.73 0.24 -0.55 8.46 8.99 1qwqA16 ARG 85 HA 0.07 0.24 1.03 -0.75 4.34 4.92 1qwqA16 ARG 85 HB2 0.04 -0.05 -0.23 -0.04 1.90 1.62 1qwqA16 ARG 85 HB3 0.06 -0.02 -0.09 -0.04 1.80 1.72 1qwqA16 ARG 85 HG2 0.03 0.02 0.03 -0.04 1.67 1.71 1qwqA16 ARG 85 HG3 0.04 -0.03 -0.07 -0.04 1.67 1.57 1qwqA16 ARG 85 HD2 0.07 0.05 0.09 -0.04 3.22 3.39 1qwqA16 ARG 85 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 1qwqA16 GLU 86 H 0.20 0.79 0.36 -0.55 8.60 9.41 1qwqA16 GLU 86 HA 0.17 0.11 0.64 -0.75 4.29 4.45 1qwqA16 GLU 86 HB2 0.06 -0.05 0.12 -0.04 2.09 2.17 1qwqA16 GLU 86 HB3 0.21 0.04 0.23 -0.04 1.99 2.43 1qwqA16 GLU 86 HG2 0.10 0.10 0.21 -0.04 2.34 2.71 1qwqA16 GLU 86 HG3 0.07 -0.03 0.13 -0.04 2.34 2.47 1qwqA16 THR 87 H 0.03 0.09 0.37 -0.55 8.28 8.23 1qwqA16 THR 87 HA 0.03 0.08 0.44 -0.75 4.39 4.19 1qwqA16 THR 87 HB -0.02 -0.09 -0.03 -0.04 4.32 4.14 1qwqA16 THR 87 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 1qwqA16 GLY 88 H -0.01 -0.00 -0.45 -0.55 8.43 7.43 1qwqA16 GLY 88 HA2 0.01 0.12 0.30 -0.51 4.01 3.93 1qwqA16 GLY 88 HA3 0.01 0.13 0.62 -0.51 4.01 4.26 1qwqA16 SER 89 H -0.01 0.14 -0.05 -0.55 8.46 7.98 1qwqA16 SER 89 HA -0.01 0.11 0.27 -0.75 4.49 4.10 1qwqA16 SER 89 HB2 -0.04 -0.01 -0.08 -0.04 3.95 3.77 1qwqA16 SER 89 HB3 -0.02 0.06 0.05 -0.04 3.93 3.98 1qwqA16 SER 90 H -0.05 -0.19 -0.52 -0.55 8.46 7.16 1qwqA16 SER 90 HA -0.12 0.08 0.42 -0.75 4.49 4.11 1qwqA16 SER 90 HB2 -0.13 -0.01 0.19 -0.04 3.95 3.97 1qwqA16 SER 90 HB3 -0.03 0.09 0.13 -0.04 3.93 4.08 1qwqA16 LYS 91 H -0.04 0.65 0.02 -0.55 8.42 8.49 1qwqA16 LYS 91 HA 0.05 0.01 0.56 -0.75 4.32 4.19 1qwqA16 LYS 91 HB2 0.00 0.02 0.04 -0.04 1.87 1.90 1qwqA16 LYS 91 HB3 0.03 0.01 -0.04 -0.04 1.79 1.75 1qwqA16 LYS 91 HG2 0.02 0.03 0.07 -0.04 1.46 1.54 1qwqA16 LYS 91 HG3 0.00 0.13 -0.49 -0.04 1.46 1.06 1qwqA16 LYS 91 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 1qwqA16 LYS 91 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 1qwqA16 LYS 91 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 1qwqA16 LYS 91 HE3 0.00 0.03 -0.05 -0.04 2.99 2.94 1qwqA16 TYR 92 H 0.18 0.14 -0.05 -0.55 8.29 8.00 1qwqA16 TYR 92 HA -0.00 -0.02 -0.00 -0.75 4.56 3.78 1qwqA16 TYR 92 HB2 0.02 -0.01 0.05 -0.04 3.06 3.07 1qwqA16 TYR 92 HB3 0.01 0.04 -0.01 -0.04 2.98 2.97 1qwqA16 TYR 92 HD2 0.02 -0.03 -0.15 -0.04 7.15 6.94 1qwqA16 TYR 92 HE2 0.02 0.06 -0.12 -0.04 6.85 6.78 1qwqA16 PRO 93 HA -1.26 0.06 0.31 -0.51 4.44 3.04 1qwqA16 PRO 93 HB2 -0.28 0.03 0.01 -0.04 2.28 1.99 1qwqA16 PRO 93 HB3 -0.38 0.04 0.09 -0.04 2.02 1.73 1qwqA16 PRO 93 HG2 -0.12 0.02 0.08 -0.04 2.03 1.97 1qwqA16 PRO 93 HG3 -0.10 0.03 0.08 -0.04 2.03 2.00 1qwqA16 PRO 93 HD2 -0.05 0.15 0.32 -0.04 3.68 4.06 1qwqA16 PRO 93 HD3 -0.04 0.09 0.22 -0.04 3.65 3.87 1qwqA16 ASN 94 H -0.10 0.38 -0.04 -0.55 8.53 8.23 1qwqA16 ASN 94 HA -0.11 0.10 0.34 -0.75 4.76 4.34 1qwqA16 ASN 94 HB2 -0.05 0.15 0.15 -0.04 2.88 3.08 1qwqA16 ASN 94 HB3 -0.07 -0.07 0.08 -0.04 2.79 2.69 1qwqA16 ASN 94 HD21 -0.04 -0.00 0.01 -0.04 7.03 6.96 1qwqA16 ASN 94 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.63 1qwqA16 CYS 95 H -0.10 0.61 -0.24 -0.55 8.50 8.22 1qwqA16 CYS 95 HA -0.14 -0.07 0.58 -0.75 4.58 4.20 1qwqA16 CYS 95 HB2 0.06 0.07 -0.06 -0.04 2.97 3.00 1qwqA16 CYS 95 HB3 -0.16 0.02 -0.13 -0.04 2.97 2.65 1qwqA16 ALA 96 H -0.52 0.22 0.12 -0.55 8.40 7.67 1qwqA16 ALA 96 HA -0.36 0.12 0.56 -0.75 4.34 3.91 1qwqA16 ALA 96 HB3 -0.13 0.01 -0.16 -0.04 1.41 1.09 1qwqA16 TYR 97 H -0.02 0.23 0.04 -0.55 8.29 7.99 1qwqA16 TYR 97 HA 0.04 0.03 0.83 -0.75 4.56 4.70 1qwqA16 TYR 97 HB2 0.07 -0.03 -0.12 -0.04 3.06 2.94 1qwqA16 TYR 97 HB3 0.06 0.07 -0.33 -0.04 2.98 2.74 1qwqA16 TYR 97 HD2 0.05 -0.02 -0.23 -0.04 7.15 6.90 1qwqA16 TYR 97 HE2 0.05 0.05 -0.20 -0.04 6.85 6.71 1qwqA16 LYS 98 H 0.12 0.69 0.37 -0.55 8.42 9.04 1qwqA16 LYS 98 HA 0.07 -0.04 0.74 -0.75 4.32 4.33 1qwqA16 LYS 98 HB2 0.05 -0.04 0.18 -0.04 1.87 2.01 1qwqA16 LYS 98 HB3 0.06 0.11 0.13 -0.04 1.79 2.05 1qwqA16 LYS 98 HG2 0.04 0.05 -0.22 -0.04 1.46 1.29 1qwqA16 LYS 98 HG3 0.04 -0.06 0.09 -0.04 1.46 1.48 1qwqA16 LYS 98 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1qwqA16 LYS 98 HD3 0.03 -0.01 0.04 -0.04 1.68 1.69 1qwqA16 LYS 98 HE2 0.04 0.04 -0.04 -0.04 2.99 2.99 1qwqA16 LYS 98 HE3 0.03 -0.01 -0.09 -0.04 2.99 2.88 1qwqA16 THR 99 H 0.06 0.10 0.19 -0.55 8.28 8.08 1qwqA16 THR 99 HA 0.09 0.36 0.99 -0.75 4.39 5.07 1qwqA16 THR 99 HB 0.13 -0.00 -0.15 -0.04 4.32 4.25 1qwqA16 THR 99 HG23 0.05 -0.04 -0.35 -0.04 1.22 0.83 1qwqA16 THR 100 H 0.05 0.85 0.16 -0.55 8.28 8.79 1qwqA16 THR 100 HA 0.02 0.09 0.80 -0.75 4.39 4.54 1qwqA16 THR 100 HB 0.02 -0.02 0.10 -0.04 4.32 4.38 1qwqA16 THR 100 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 1qwqA16 GLN 101 H 0.01 0.14 0.14 -0.55 8.47 8.21 1qwqA16 GLN 101 HA 0.02 0.25 0.88 -0.75 4.36 4.76 1qwqA16 GLN 101 HB2 -0.01 0.07 0.12 -0.04 2.15 2.29 1qwqA16 GLN 101 HB3 -0.02 -0.04 0.14 -0.04 2.02 2.06 1qwqA16 GLN 101 HG2 -0.01 0.08 -0.14 -0.04 2.40 2.29 1qwqA16 GLN 101 HG3 -0.05 -0.02 -0.04 -0.04 2.39 2.24 1qwqA16 GLN 101 HE21 -0.03 0.00 -0.06 -0.04 6.97 6.84 1qwqA16 GLN 101 HE22 -0.02 -0.04 -0.13 -0.04 7.69 7.46 1qwqA16 VAL 102 H 0.02 0.81 0.36 -0.55 8.24 8.88 1qwqA16 VAL 102 HA -0.00 0.06 0.56 -0.75 4.13 4.00 1qwqA16 VAL 102 HB 0.00 0.08 -0.16 -0.04 2.12 2.00 1qwqA16 VAL 102 HG13 0.01 0.02 -0.05 -0.04 0.97 0.90 1qwqA16 VAL 102 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.80 1qwqA16 GLU 103 H -0.00 0.19 0.08 -0.55 8.60 8.32 1qwqA16 GLU 103 HA 0.01 0.19 0.42 -0.75 4.29 4.16 1qwqA16 GLU 103 HB2 -0.00 0.02 0.15 -0.04 2.09 2.22 1qwqA16 GLU 103 HB3 0.01 0.01 -0.08 -0.04 1.99 1.88 1qwqA16 GLU 103 HG2 0.00 -0.04 -0.15 -0.04 2.34 2.11 1qwqA16 GLU 103 HG3 -0.00 -0.02 -0.10 -0.04 2.34 2.18 1qwqA16 LYS 104 H 0.00 0.61 0.34 -0.55 8.42 8.82 1qwqA16 LYS 104 HA -0.10 0.14 0.64 -0.75 4.32 4.26 1qwqA16 LYS 104 HB2 -0.08 0.04 -0.11 -0.04 1.87 1.67 1qwqA16 LYS 104 HB3 -0.32 -0.09 0.17 -0.04 1.79 1.51 1qwqA16 LYS 104 HG2 -0.07 0.17 -0.20 -0.04 1.46 1.32 1qwqA16 LYS 104 HG3 -0.11 0.01 -0.05 -0.04 1.46 1.27 1qwqA16 LYS 104 HD2 -0.42 -0.10 0.11 -0.04 1.69 1.25 1qwqA16 LYS 104 HD3 -0.17 0.03 0.17 -0.04 1.68 1.67 1qwqA16 LYS 104 HE2 -0.04 0.04 0.05 -0.04 2.99 3.01 1qwqA16 LYS 104 HE3 -0.05 0.01 0.03 -0.04 2.99 2.93 1qwqA16 HIS 105 H -0.65 0.10 0.22 -0.55 8.41 7.54 1qwqA16 HIS 105 HA 0.06 0.17 0.81 -0.75 4.63 4.92 1qwqA16 HIS 105 HB2 0.03 0.12 0.14 -0.04 3.26 3.51 1qwqA16 HIS 105 HB3 0.03 0.20 0.10 -0.04 3.20 3.49 1qwqA16 HIS 105 HD2 0.02 -0.06 -0.27 -0.04 6.97 6.61 1qwqA16 HIS 105 HE1 0.01 0.05 0.01 -0.04 7.75 7.78 1qwqA16 ILE 106 H 0.17 0.23 0.28 -0.55 8.25 8.39 1qwqA16 ILE 106 HA 0.14 0.17 0.96 -0.75 4.18 4.71 1qwqA16 ILE 106 HB 0.26 0.08 0.06 -0.04 1.89 2.25 1qwqA16 ILE 106 HG12 0.14 -0.04 0.06 -0.04 1.49 1.62 1qwqA16 ILE 106 HG13 0.14 0.01 -0.14 -0.04 1.21 1.18 1qwqA16 ILE 106 HG23 0.26 0.02 -0.10 -0.04 0.93 1.06 1qwqA16 ILE 106 HD13 0.19 0.00 -0.10 -0.04 0.88 0.93 1qwqA16 ILE 107 H -0.10 0.83 0.28 -0.55 8.25 8.71 1qwqA16 ILE 107 HA 0.01 0.24 0.81 -0.75 4.18 4.48 1qwqA16 ILE 107 HB -0.12 -0.07 0.02 -0.04 1.89 1.67 1qwqA16 ILE 107 HG12 -0.05 0.02 -0.16 -0.04 1.49 1.26 1qwqA16 ILE 107 HG13 -0.03 0.04 -0.09 -0.04 1.21 1.09 1qwqA16 ILE 107 HG23 -0.07 0.00 -0.20 -0.04 0.93 0.62 1qwqA16 ILE 107 HD13 0.07 -0.00 -0.51 -0.04 0.88 0.39 1qwqA16 VAL 108 H 0.06 0.73 0.26 -0.55 8.24 8.74 1qwqA16 VAL 108 HA 0.02 0.02 1.09 -0.75 4.13 4.50 1qwqA16 VAL 108 HB 0.08 0.05 0.16 -0.04 2.12 2.37 1qwqA16 VAL 108 HG13 0.21 -0.02 -0.10 -0.04 0.97 1.01 1qwqA16 VAL 108 HG23 0.10 0.03 -0.09 -0.04 0.95 0.95 1qwqA16 ALA 109 H 0.01 0.69 0.39 -0.55 8.40 8.94 1qwqA16 ALA 109 HA 0.22 0.21 0.81 -0.75 4.34 4.82 1qwqA16 ALA 109 HB3 0.08 -0.00 0.02 -0.04 1.41 1.46 1qwqA16 CYS 110 H 0.27 0.36 0.23 -0.55 8.50 8.81 1qwqA16 CYS 110 HA -0.12 -0.03 0.92 -0.75 4.58 4.60 1qwqA16 CYS 110 HB2 -0.23 0.07 0.02 -0.04 2.97 2.80 1qwqA16 CYS 110 HB3 -0.20 0.05 -0.09 -0.04 2.97 2.69 1qwqA16 GLY 111 H -0.11 0.55 0.33 -0.55 8.43 8.65 1qwqA16 GLY 111 HA2 -0.05 0.03 0.52 -0.51 4.01 4.00 1qwqA16 GLY 111 HA3 -0.08 0.00 0.37 -0.51 4.01 3.79 1qwqA16 GLY 112 H -0.02 0.04 0.04 -0.55 8.43 7.94 1qwqA16 GLY 112 HA2 -0.00 0.12 0.51 -0.51 4.01 4.13 1qwqA16 GLY 112 HA3 -0.01 -0.02 0.36 -0.51 4.01 3.83 1qwqA16 LYS 113 H -0.01 0.10 0.08 -0.55 8.42 8.03 1qwqA16 LYS 113 HA -0.02 0.01 0.49 -0.75 4.32 4.05 1qwqA16 LYS 113 HB2 -0.01 0.00 0.11 -0.04 1.87 1.93 1qwqA16 LYS 113 HB3 -0.01 0.02 0.03 -0.04 1.79 1.79 1qwqA16 LYS 113 HG2 -0.00 -0.04 -0.03 -0.04 1.46 1.35 1qwqA16 LYS 113 HG3 -0.00 0.02 0.03 -0.04 1.46 1.46 1qwqA16 LYS 113 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 1qwqA16 LYS 113 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1qwqA16 LYS 113 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1qwqA16 LYS 113 HE3 -0.02 -0.09 0.06 -0.04 2.99 2.91 1qwqA16 PRO 114 HA -0.02 -0.01 0.37 -0.51 4.44 4.27 1qwqA16 PRO 114 HB2 -0.03 0.07 -0.11 -0.04 2.28 2.18 1qwqA16 PRO 114 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 1qwqA16 PRO 114 HG2 -0.03 0.00 0.01 -0.04 2.03 1.97 1qwqA16 PRO 114 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 1qwqA16 PRO 114 HD2 -0.02 0.07 0.29 -0.04 3.68 3.98 1qwqA16 PRO 114 HD3 -0.02 0.08 0.13 -0.04 3.65 3.81 1qwqA16 SER 115 H -0.04 0.05 0.08 -0.55 8.46 8.01 1qwqA16 SER 115 HA -0.08 0.29 0.33 -0.75 4.49 4.27 1qwqA16 SER 115 HB2 -0.09 -0.02 0.17 -0.04 3.95 3.97 1qwqA16 SER 115 HB3 -0.14 0.07 0.03 -0.04 3.93 3.85 1qwqA16 VAL 116 H -0.09 0.36 0.38 -0.55 8.24 8.34 1qwqA16 VAL 116 HA -0.08 0.20 0.83 -0.75 4.13 4.32 1qwqA16 VAL 116 HB -0.03 -0.02 0.10 -0.04 2.12 2.13 1qwqA16 VAL 116 HG13 -0.04 0.01 -0.30 -0.04 0.97 0.60 1qwqA16 VAL 116 HG23 -0.05 0.06 0.00 -0.04 0.95 0.92 1qwqA16 PRO 117 HA -0.11 0.05 0.36 -0.51 4.44 4.23 1qwqA16 PRO 117 HB2 0.09 0.01 -0.04 -0.04 2.28 2.31 1qwqA16 PRO 117 HB3 -0.01 0.04 0.02 -0.04 2.02 2.03 1qwqA16 PRO 117 HG2 0.10 -0.02 0.07 -0.04 2.03 2.14 1qwqA16 PRO 117 HG3 0.04 0.20 -0.07 -0.04 2.03 2.15 1qwqA16 PRO 117 HD2 -0.01 0.04 0.18 -0.04 3.68 3.86 1qwqA16 PRO 117 HD3 -0.05 0.22 0.20 -0.04 3.65 3.97 1qwqA16 VAL 118 H -0.31 0.59 0.56 -0.55 8.24 8.52 1qwqA16 VAL 118 HA -0.66 0.10 0.83 -0.75 4.13 3.65 1qwqA16 VAL 118 HB -0.28 0.01 -0.14 -0.04 2.12 1.67 1qwqA16 VAL 118 HG13 -0.56 0.00 -0.16 -0.04 0.97 0.21 1qwqA16 VAL 118 HG23 -0.38 -0.02 -0.01 -0.04 0.95 0.50 1qwqA16 HIS 119 H -0.46 0.45 0.38 -0.55 8.41 8.24 1qwqA16 HIS 119 HA -0.62 0.18 0.73 -0.75 4.63 4.16 1qwqA16 HIS 119 HB2 -0.14 -0.08 -0.00 -0.04 3.26 2.99 1qwqA16 HIS 119 HB3 -0.10 0.08 -0.06 -0.04 3.20 3.08 1qwqA16 HIS 119 HD2 -0.13 0.05 0.06 -0.04 6.97 6.90 1qwqA16 HIS 119 HE1 -0.07 -0.01 -0.10 -0.04 7.75 7.54 1qwqA16 PHE 120 H 0.24 0.26 0.09 -0.55 8.34 8.38 1qwqA16 PHE 120 HA 0.09 0.07 0.84 -0.75 4.62 4.86 1qwqA16 PHE 120 HB2 -0.12 0.01 0.03 -0.04 3.15 3.03 1qwqA16 PHE 120 HB3 0.06 0.02 0.14 -0.04 3.06 3.25 1qwqA16 PHE 120 HD2 0.13 -0.01 -0.13 -0.04 7.28 7.23 1qwqA16 PHE 120 HE2 0.08 -0.02 -0.16 -0.04 7.38 7.24 1qwqA16 PHE 120 HZ 0.06 -0.04 -0.27 -0.04 7.32 7.03 1qwqA16 ASP 121 H -0.22 0.40 0.32 -0.55 8.40 8.35 1qwqA16 ASP 121 HA -0.10 0.09 0.63 -0.75 4.63 4.49 1qwqA16 ASP 121 HB2 -0.08 -0.06 -0.17 -0.04 2.71 2.36 1qwqA16 ASP 121 HB3 -0.16 0.08 -0.05 -0.04 2.70 2.53 1qwqA16 ALA 122 H -0.61 0.59 0.31 -0.55 8.40 8.14 1qwqA16 ALA 122 HA -0.43 0.14 0.51 -0.75 4.34 3.81 1qwqA16 ALA 122 HB3 -0.12 0.03 -0.06 -0.04 1.41 1.23 1qwqA16 SER 123 H -0.02 0.42 0.23 -0.55 8.46 8.55 1qwqA16 SER 123 HA 0.09 0.04 0.48 -0.75 4.49 4.34 1qwqA16 SER 123 HB2 0.13 0.08 0.13 -0.04 3.95 4.25 1qwqA16 SER 123 HB3 0.34 -0.00 0.05 -0.04 3.93 4.27 1qwqA16 VAL 124 H -0.07 0.59 0.16 -0.55 8.24 8.37 1qwqA16 VAL 124 HA -0.37 -0.00 0.23 -0.75 4.13 3.23 1qwqA16 VAL 124 HB -0.08 -0.01 -0.03 -0.04 2.12 1.95 1qwqA16 VAL 124 HG13 0.03 0.00 -0.24 -0.04 0.97 0.72 1qwqA16 VAL 124 HG23 -0.04 0.01 0.02 -0.04 0.95 0.90