============================================================================= 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 -1.557 -5.367 2.912 -99.200 -91.000 HIS 12 0.900 0.641 -0.776 1.910 -99.200 -91.000 TYR 25 0.840 -6.338 11.599 -4.320 -99.200 -91.000 PHE 46 1.000 -2.366 5.808 1.105 -99.200 -91.000 HIS 48 0.900 -3.888 4.890 -6.129 -99.200 -91.000 TYR 73 0.840 1.378 -12.267 -3.404 -99.200 -91.000 TYR 92 0.840 -3.069 18.570 12.375 -99.200 -91.000 TYR 97 0.840 2.142 11.156 4.796 -99.200 -91.000 HIS 105 0.900 8.027 -5.706 -10.987 -99.200 -91.000 HIS 119 0.900 3.454 -10.422 6.476 -99.200 -91.000 PHE 120 1.000 4.923 -2.313 0.201 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qwqA13 LYS 1 HA 0.01 -0.01 0.17 -0.75 4.32 3.73 1qwqA13 LYS 1 HB2 0.01 0.03 0.05 -0.04 1.87 1.91 1qwqA13 LYS 1 HB3 0.01 -0.08 0.06 -0.04 1.79 1.74 1qwqA13 LYS 1 HG2 0.01 -0.04 -0.17 -0.04 1.46 1.22 1qwqA13 LYS 1 HG3 0.01 0.01 -0.00 -0.04 1.46 1.44 1qwqA13 LYS 1 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 1qwqA13 LYS 1 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 1qwqA13 LYS 1 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1qwqA13 LYS 1 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1qwqA13 GLU 2 H 0.01 0.17 0.07 -0.55 8.60 8.30 1qwqA13 GLU 2 HA 0.02 -0.07 0.50 -0.75 4.29 3.99 1qwqA13 GLU 2 HB2 0.01 0.04 0.14 -0.04 2.09 2.24 1qwqA13 GLU 2 HB3 0.01 0.09 0.20 -0.04 1.99 2.25 1qwqA13 GLU 2 HG2 0.01 -0.11 -0.10 -0.04 2.34 2.11 1qwqA13 GLU 2 HG3 0.02 -0.12 0.02 -0.04 2.34 2.22 1qwqA13 SER 3 H 0.02 0.09 0.14 -0.55 8.46 8.16 1qwqA13 SER 3 HA 0.00 0.26 0.79 -0.75 4.49 4.79 1qwqA13 SER 3 HB2 0.01 0.15 0.03 -0.04 3.95 4.10 1qwqA13 SER 3 HB3 0.01 -0.10 0.20 -0.04 3.93 4.00 1qwqA13 ALA 4 H 0.01 0.26 -0.48 -0.55 8.40 7.64 1qwqA13 ALA 4 HA 0.01 0.06 0.35 -0.75 4.34 4.01 1qwqA13 ALA 4 HB3 -0.04 0.08 -0.01 -0.04 1.41 1.40 1qwqA13 ALA 5 H 0.02 0.85 0.33 -0.55 8.40 9.05 1qwqA13 ALA 5 HA 0.13 0.24 0.39 -0.75 4.34 4.34 1qwqA13 ALA 5 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 1qwqA13 ALA 6 H 0.06 0.03 -0.53 -0.55 8.40 7.40 1qwqA13 ALA 6 HA 0.06 0.08 0.47 -0.75 4.34 4.19 1qwqA13 ALA 6 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1qwqA13 LYS 7 H 0.07 0.29 -0.10 -0.55 8.42 8.13 1qwqA13 LYS 7 HA 0.05 0.08 0.41 -0.75 4.32 4.10 1qwqA13 LYS 7 HB2 0.05 -0.02 0.18 -0.04 1.87 2.04 1qwqA13 LYS 7 HB3 0.07 0.06 -0.00 -0.04 1.79 1.87 1qwqA13 LYS 7 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 1qwqA13 LYS 7 HG3 0.03 0.02 0.04 -0.04 1.46 1.50 1qwqA13 LYS 7 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 1qwqA13 LYS 7 HD3 0.04 -0.02 0.07 -0.04 1.68 1.73 1qwqA13 LYS 7 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 1qwqA13 LYS 7 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 1qwqA13 PHE 8 H 0.20 0.43 -0.09 -0.55 8.34 8.33 1qwqA13 PHE 8 HA 0.02 0.04 0.40 -0.75 4.62 4.33 1qwqA13 PHE 8 HB2 -0.01 0.01 0.07 -0.04 3.15 3.18 1qwqA13 PHE 8 HB3 0.03 0.09 0.11 -0.04 3.06 3.24 1qwqA13 PHE 8 HD2 0.01 0.04 -0.11 -0.04 7.28 7.18 1qwqA13 PHE 8 HE2 -0.02 -0.06 -0.16 -0.04 7.38 7.10 1qwqA13 PHE 8 HZ 0.08 -0.05 -0.31 -0.04 7.32 6.99 1qwqA13 GLU 9 H 0.18 0.64 -0.20 -0.55 8.60 8.67 1qwqA13 GLU 9 HA -0.03 -0.06 0.41 -0.75 4.29 3.86 1qwqA13 GLU 9 HB2 0.11 -0.02 0.14 -0.04 2.09 2.28 1qwqA13 GLU 9 HB3 0.07 0.12 0.28 -0.04 1.99 2.42 1qwqA13 GLU 9 HG2 0.03 -0.07 0.01 -0.04 2.34 2.26 1qwqA13 GLU 9 HG3 0.05 -0.09 0.02 -0.04 2.34 2.27 1qwqA13 ARG 10 H 0.04 0.62 0.02 -0.55 8.46 8.59 1qwqA13 ARG 10 HA 0.01 -0.03 0.29 -0.75 4.34 3.87 1qwqA13 ARG 10 HB2 0.03 0.05 0.19 -0.04 1.90 2.14 1qwqA13 ARG 10 HB3 0.02 -0.01 0.04 -0.04 1.80 1.82 1qwqA13 ARG 10 HG2 0.01 -0.04 0.05 -0.04 1.67 1.66 1qwqA13 ARG 10 HG3 0.03 0.07 0.13 -0.04 1.67 1.86 1qwqA13 ARG 10 HD2 0.02 -0.08 -0.04 -0.04 3.22 3.07 1qwqA13 ARG 10 HD3 0.03 -0.04 -0.11 -0.04 3.22 3.05 1qwqA13 GLN 11 H 0.01 0.44 -0.25 -0.55 8.47 8.13 1qwqA13 GLN 11 HA 0.06 0.10 0.72 -0.75 4.36 4.49 1qwqA13 GLN 11 HB2 0.01 -0.06 0.07 -0.04 2.15 2.13 1qwqA13 GLN 11 HB3 0.03 -0.04 0.05 -0.04 2.02 2.02 1qwqA13 GLN 11 HG2 -0.00 0.18 0.16 -0.04 2.40 2.69 1qwqA13 GLN 11 HG3 -0.02 -0.03 -0.11 -0.04 2.39 2.18 1qwqA13 GLN 11 HE21 0.10 -0.01 -0.36 -0.04 6.97 6.66 1qwqA13 GLN 11 HE22 0.07 -0.06 -0.07 -0.04 7.69 7.59 1qwqA13 HIS 12 H -0.13 0.56 0.14 -0.55 8.41 8.44 1qwqA13 HIS 12 HA -0.41 0.17 0.81 -0.75 4.63 4.45 1qwqA13 HIS 12 HB2 -0.51 -0.06 0.05 -0.04 3.26 2.70 1qwqA13 HIS 12 HB3 -1.05 -0.01 0.03 -0.04 3.20 2.12 1qwqA13 HIS 12 HD2 -0.35 -0.08 -0.09 -0.04 6.97 6.41 1qwqA13 HIS 12 HE1 -0.79 -0.08 0.06 -0.04 7.75 6.89 1qwqA13 MET 13 H -0.10 0.71 0.27 -0.55 8.47 8.81 1qwqA13 MET 13 HA -0.07 -0.01 0.96 -0.75 4.52 4.65 1qwqA13 MET 13 HB2 -0.02 0.08 0.17 -0.04 2.15 2.34 1qwqA13 MET 13 HB3 -0.01 -0.03 0.18 -0.04 2.03 2.12 1qwqA13 MET 13 HG2 0.03 -0.03 0.02 -0.04 2.63 2.62 1qwqA13 MET 13 HG3 -0.08 -0.01 -0.12 -0.04 2.56 2.31 1qwqA13 MET 13 HE3 0.05 -0.04 -0.07 -0.04 2.10 2.00 1qwqA13 ASP 14 H -0.08 0.59 -0.13 -0.55 8.40 8.23 1qwqA13 ASP 14 HA -0.12 0.14 0.20 -0.75 4.63 4.09 1qwqA13 ASP 14 HB2 -0.04 0.18 -0.25 -0.04 2.71 2.56 1qwqA13 ASP 14 HB3 -0.45 -0.07 -0.06 -0.04 2.70 2.08 1qwqA13 SER 15 H -0.10 0.17 -0.02 -0.55 8.46 7.97 1qwqA13 SER 15 HA -0.11 0.01 0.60 -0.75 4.49 4.24 1qwqA13 SER 15 HB2 -0.03 0.16 0.06 -0.04 3.95 4.10 1qwqA13 SER 15 HB3 -0.04 -0.00 0.14 -0.04 3.93 3.99 1qwqA13 GLY 16 H -0.16 0.29 0.21 -0.55 8.43 8.21 1qwqA13 GLY 16 HA2 -0.03 0.11 0.60 -0.51 4.01 4.18 1qwqA13 GLY 16 HA3 -0.07 0.05 0.18 -0.51 4.01 3.66 1qwqA13 ASN 17 H 0.05 0.10 0.07 -0.55 8.53 8.20 1qwqA13 ASN 17 HA 0.02 0.02 0.30 -0.75 4.76 4.35 1qwqA13 ASN 17 HB2 0.03 -0.01 0.04 -0.04 2.88 2.89 1qwqA13 ASN 17 HB3 0.05 0.00 0.08 -0.04 2.79 2.88 1qwqA13 ASN 17 HD21 0.02 -0.08 -0.23 -0.04 7.03 6.70 1qwqA13 ASN 17 HD22 0.06 0.50 -0.35 -0.04 7.74 7.90 1qwqA13 SER 18 H 0.00 0.07 0.13 -0.55 8.46 8.12 1qwqA13 SER 18 HA -0.02 0.09 0.39 -0.75 4.49 4.19 1qwqA13 SER 18 HB2 -0.02 0.02 0.03 -0.04 3.95 3.93 1qwqA13 SER 18 HB3 -0.01 0.00 0.11 -0.04 3.93 4.00 1qwqA13 PRO 19 HA -0.06 0.09 0.49 -0.51 4.44 4.45 1qwqA13 PRO 19 HB2 -0.00 0.05 0.13 -0.04 2.28 2.41 1qwqA13 PRO 19 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 1qwqA13 PRO 19 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 1qwqA13 PRO 19 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 1qwqA13 PRO 19 HD2 -0.00 -0.04 0.06 -0.04 3.68 3.66 1qwqA13 PRO 19 HD3 -0.01 0.11 0.11 -0.04 3.65 3.81 1qwqA13 SER 20 H -0.18 0.51 0.11 -0.55 8.46 8.35 1qwqA13 SER 20 HA -0.59 0.10 0.65 -0.75 4.49 3.90 1qwqA13 SER 20 HB2 -0.49 0.13 -0.12 -0.04 3.95 3.43 1qwqA13 SER 20 HB3 -0.33 0.18 0.11 -0.04 3.93 3.86 1qwqA13 SER 21 H -0.47 0.18 0.08 -0.55 8.46 7.71 1qwqA13 SER 21 HA -0.15 0.01 0.26 -0.75 4.49 3.85 1qwqA13 SER 21 HB2 -0.12 0.01 0.10 -0.04 3.95 3.91 1qwqA13 SER 21 HB3 -0.23 0.03 0.04 -0.04 3.93 3.73 1qwqA13 SER 22 H 0.01 0.10 -0.03 -0.55 8.46 8.00 1qwqA13 SER 22 HA 0.01 0.23 0.82 -0.75 4.49 4.80 1qwqA13 SER 22 HB2 0.11 -0.15 -0.00 -0.04 3.95 3.87 1qwqA13 SER 22 HB3 0.05 -0.07 0.13 -0.04 3.93 4.00 1qwqA13 SER 23 H 0.04 0.22 0.19 -0.55 8.46 8.37 1qwqA13 SER 23 HA 0.07 0.27 0.51 -0.75 4.49 4.59 1qwqA13 SER 23 HB2 0.06 0.07 0.07 -0.04 3.95 4.11 1qwqA13 SER 23 HB3 0.05 0.03 0.20 -0.04 3.93 4.17 1qwqA13 ASN 24 H 0.05 0.13 -0.00 -0.55 8.53 8.16 1qwqA13 ASN 24 HA 0.03 0.09 0.38 -0.75 4.76 4.50 1qwqA13 ASN 24 HB2 0.03 -0.02 0.07 -0.04 2.88 2.93 1qwqA13 ASN 24 HB3 0.01 0.07 -0.05 -0.04 2.79 2.78 1qwqA13 ASN 24 HD21 0.02 -0.07 0.07 -0.04 7.03 7.02 1qwqA13 ASN 24 HD22 0.01 0.07 0.03 -0.04 7.74 7.81 1qwqA13 TYR 25 H 0.13 0.04 -0.57 -0.55 8.29 7.33 1qwqA13 TYR 25 HA -0.04 0.07 0.36 -0.75 4.56 4.19 1qwqA13 TYR 25 HB2 -0.03 0.03 -0.04 -0.04 3.06 2.97 1qwqA13 TYR 25 HB3 -0.05 0.03 -0.02 -0.04 2.98 2.89 1qwqA13 TYR 25 HD2 -0.08 0.06 -0.16 -0.04 7.15 6.92 1qwqA13 TYR 25 HE2 -0.08 0.06 -0.02 -0.04 6.85 6.76 1qwqA13 CYS 26 H 0.09 0.48 -0.23 -0.55 8.50 8.29 1qwqA13 CYS 26 HA -0.08 0.04 0.36 -0.75 4.58 4.15 1qwqA13 CYS 26 HB2 -0.01 -0.04 -0.02 -0.04 2.97 2.86 1qwqA13 CYS 26 HB3 0.01 0.15 0.11 -0.04 2.97 3.19 1qwqA13 ASN 27 H 0.05 0.65 0.06 -0.55 8.53 8.74 1qwqA13 ASN 27 HA 0.13 0.01 0.39 -0.75 4.76 4.54 1qwqA13 ASN 27 HB2 0.05 0.00 0.12 -0.04 2.88 3.01 1qwqA13 ASN 27 HB3 0.06 0.05 -0.02 -0.04 2.79 2.83 1qwqA13 ASN 27 HD21 0.09 0.01 0.01 -0.04 7.03 7.11 1qwqA13 ASN 27 HD22 0.09 0.49 0.01 -0.04 7.74 8.28 1qwqA13 LEU 28 H -0.04 0.64 -0.18 -0.55 8.37 8.25 1qwqA13 LEU 28 HA -0.05 0.00 0.37 -0.75 4.35 3.92 1qwqA13 LEU 28 HB2 -0.10 -0.01 0.11 -0.04 1.64 1.59 1qwqA13 LEU 28 HB3 -0.23 0.08 0.19 -0.04 1.64 1.64 1qwqA13 LEU 28 HG -0.21 0.01 -0.24 -0.04 1.64 1.15 1qwqA13 LEU 28 HD13 -0.08 -0.02 0.02 -0.04 0.93 0.81 1qwqA13 LEU 28 HD23 -0.22 -0.01 -0.03 -0.04 0.89 0.58 1qwqA13 MET 29 H -0.20 0.73 -0.02 -0.55 8.47 8.44 1qwqA13 MET 29 HA -0.19 -0.01 0.39 -0.75 4.52 3.97 1qwqA13 MET 29 HB2 -0.28 0.04 0.15 -0.04 2.15 2.01 1qwqA13 MET 29 HB3 -0.27 0.04 0.14 -0.04 2.03 1.90 1qwqA13 MET 29 HG2 -0.44 0.02 -0.05 -0.04 2.63 2.13 1qwqA13 MET 29 HG3 -0.21 -0.02 -0.04 -0.04 2.56 2.26 1qwqA13 MET 29 HE3 -0.18 -0.01 0.01 -0.04 2.10 1.87 1qwqA13 MET 30 H -0.08 0.71 -0.11 -0.55 8.47 8.44 1qwqA13 MET 30 HA 0.01 0.07 0.43 -0.75 4.52 4.27 1qwqA13 MET 30 HB2 0.07 0.11 0.05 -0.04 2.15 2.34 1qwqA13 MET 30 HB3 0.11 -0.11 -0.02 -0.04 2.03 1.97 1qwqA13 MET 30 HG2 0.15 0.02 -0.06 -0.04 2.63 2.71 1qwqA13 MET 30 HG3 -0.07 0.11 0.02 -0.04 2.56 2.57 1qwqA13 MET 30 HE3 0.19 -0.00 -0.11 -0.04 2.10 2.14 1qwqA13 CYS 31 H 0.00 0.61 -0.17 -0.55 8.50 8.39 1qwqA13 CYS 31 HA 0.03 -0.08 0.58 -0.75 4.58 4.35 1qwqA13 CYS 31 HB2 0.06 0.06 0.13 -0.04 2.97 3.18 1qwqA13 CYS 31 HB3 0.00 0.08 0.22 -0.04 2.97 3.23 1qwqA13 CYS 32 H -0.04 0.74 0.01 -0.55 8.50 8.66 1qwqA13 CYS 32 HA -0.03 -0.00 0.40 -0.75 4.58 4.19 1qwqA13 CYS 32 HB2 -0.07 -0.04 0.11 -0.04 2.97 2.93 1qwqA13 CYS 32 HB3 -0.08 0.12 0.21 -0.04 2.97 3.17 1qwqA13 ARG 33 H -0.03 0.62 -0.10 -0.55 8.46 8.39 1qwqA13 ARG 33 HA -0.01 0.02 0.46 -0.75 4.34 4.06 1qwqA13 ARG 33 HB2 -0.01 0.05 0.11 -0.04 1.90 2.00 1qwqA13 ARG 33 HB3 0.01 -0.02 0.12 -0.04 1.80 1.88 1qwqA13 ARG 33 HG2 0.03 -0.03 -0.11 -0.04 1.67 1.51 1qwqA13 ARG 33 HG3 0.02 -0.01 0.07 -0.04 1.67 1.71 1qwqA13 ARG 33 HD2 0.08 0.10 0.03 -0.04 3.22 3.39 1qwqA13 ARG 33 HD3 0.10 -0.06 -0.00 -0.04 3.22 3.21 1qwqA13 LYS 34 H -0.00 0.33 -0.83 -0.55 8.42 7.37 1qwqA13 LYS 34 HA -0.01 0.06 0.29 -0.75 4.32 3.91 1qwqA13 LYS 34 HB2 -0.00 0.14 0.13 -0.04 1.87 2.09 1qwqA13 LYS 34 HB3 -0.01 -0.12 0.19 -0.04 1.79 1.80 1qwqA13 LYS 34 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 1qwqA13 LYS 34 HG3 -0.01 0.25 -0.25 -0.04 1.46 1.41 1qwqA13 LYS 34 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 1qwqA13 LYS 34 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.60 1qwqA13 LYS 34 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 1qwqA13 LYS 34 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1qwqA13 MET 35 H 0.02 0.58 0.05 -0.55 8.47 8.57 1qwqA13 MET 35 HA 0.00 0.13 0.79 -0.75 4.52 4.69 1qwqA13 MET 35 HB2 0.06 0.05 0.00 -0.04 2.15 2.22 1qwqA13 MET 35 HB3 0.07 -0.09 0.02 -0.04 2.03 1.98 1qwqA13 MET 35 HG2 0.02 0.14 -0.28 -0.04 2.63 2.47 1qwqA13 MET 35 HG3 0.04 -0.01 -0.05 -0.04 2.56 2.51 1qwqA13 MET 35 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 1qwqA13 THR 36 H 0.02 0.30 -0.12 -0.55 8.28 7.94 1qwqA13 THR 36 HA 0.02 0.22 0.79 -0.75 4.39 4.67 1qwqA13 THR 36 HB 0.10 0.03 -0.10 -0.04 4.32 4.31 1qwqA13 THR 36 HG23 0.18 -0.02 -0.02 -0.04 1.22 1.33 1qwqA13 GLN 37 H -0.14 0.26 -0.58 -0.55 8.47 7.47 1qwqA13 GLN 37 HA -0.51 0.17 0.66 -0.75 4.36 3.92 1qwqA13 GLN 37 HB2 -0.12 0.05 0.02 -0.04 2.15 2.06 1qwqA13 GLN 37 HB3 -0.16 -0.01 0.09 -0.04 2.02 1.90 1qwqA13 GLN 37 HG2 -0.03 -0.06 -0.31 -0.04 2.40 1.96 1qwqA13 GLN 37 HG3 -0.03 0.04 -0.03 -0.04 2.39 2.33 1qwqA13 GLN 37 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.93 1qwqA13 GLN 37 HE22 0.11 -0.02 -0.01 -0.04 7.69 7.73 1qwqA13 GLY 38 H -0.23 0.13 0.07 -0.55 8.43 7.85 1qwqA13 GLY 38 HA2 -0.24 0.02 0.24 -0.51 4.01 3.53 1qwqA13 GLY 38 HA3 -0.14 0.01 0.31 -0.51 4.01 3.68 1qwqA13 LYS 39 H -0.18 0.20 -0.28 -0.55 8.42 7.60 1qwqA13 LYS 39 HA -0.07 0.11 0.35 -0.75 4.32 3.95 1qwqA13 LYS 39 HB2 -0.05 -0.06 -0.06 -0.04 1.87 1.67 1qwqA13 LYS 39 HB3 -0.03 0.02 0.05 -0.04 1.79 1.79 1qwqA13 LYS 39 HG2 -0.02 0.21 0.10 -0.04 1.46 1.70 1qwqA13 LYS 39 HG3 -0.01 -0.04 0.00 -0.04 1.46 1.37 1qwqA13 LYS 39 HD2 -0.01 0.02 0.08 -0.04 1.69 1.74 1qwqA13 LYS 39 HD3 0.00 -0.06 0.18 -0.04 1.68 1.76 1qwqA13 LYS 39 HE2 0.02 -0.01 0.07 -0.04 2.99 3.03 1qwqA13 LYS 39 HE3 0.03 0.08 0.09 -0.04 2.99 3.15 1qwqA13 CYS 40 H -0.03 0.26 0.10 -0.55 8.50 8.28 1qwqA13 CYS 40 HA 0.02 0.17 0.80 -0.75 4.58 4.81 1qwqA13 CYS 40 HB2 -0.05 0.11 -0.02 -0.04 2.97 2.97 1qwqA13 CYS 40 HB3 -0.06 -0.01 -0.08 -0.04 2.97 2.78 1qwqA13 LYS 41 H 0.12 0.13 0.05 -0.55 8.42 8.17 1qwqA13 LYS 41 HA 0.02 0.10 0.42 -0.75 4.32 4.10 1qwqA13 LYS 41 HB2 0.28 -0.04 -0.01 -0.04 1.87 2.06 1qwqA13 LYS 41 HB3 0.17 0.04 -0.05 -0.04 1.79 1.91 1qwqA13 LYS 41 HG2 0.08 0.03 0.00 -0.04 1.46 1.53 1qwqA13 LYS 41 HG3 0.06 0.00 0.04 -0.04 1.46 1.52 1qwqA13 LYS 41 HD2 0.09 0.03 0.00 -0.04 1.69 1.77 1qwqA13 LYS 41 HD3 0.05 0.00 0.01 -0.04 1.68 1.70 1qwqA13 LYS 41 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.87 1qwqA13 LYS 41 HE3 0.02 -0.12 -0.38 -0.04 2.99 2.47 1qwqA13 PRO 42 HA -0.12 0.06 0.53 -0.51 4.44 4.40 1qwqA13 PRO 42 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 1qwqA13 PRO 42 HB3 -0.02 0.04 0.14 -0.04 2.02 2.13 1qwqA13 PRO 42 HG2 0.04 0.03 0.19 -0.04 2.03 2.24 1qwqA13 PRO 42 HG3 0.01 0.05 0.12 -0.04 2.03 2.17 1qwqA13 PRO 42 HD2 0.04 0.13 0.26 -0.04 3.68 4.07 1qwqA13 PRO 42 HD3 0.00 0.17 0.23 -0.04 3.65 4.01 1qwqA13 VAL 43 H 0.10 0.27 0.11 -0.55 8.24 8.17 1qwqA13 VAL 43 HA 0.24 0.25 0.86 -0.75 4.13 4.74 1qwqA13 VAL 43 HB 0.06 -0.05 0.02 -0.04 2.12 2.11 1qwqA13 VAL 43 HG13 0.03 0.02 -0.10 -0.04 0.97 0.88 1qwqA13 VAL 43 HG23 0.06 -0.03 -0.14 -0.04 0.95 0.80 1qwqA13 ASN 44 H -0.02 0.80 0.33 -0.55 8.53 9.10 1qwqA13 ASN 44 HA -0.16 0.04 0.27 -0.75 4.76 4.15 1qwqA13 ASN 44 HB2 -0.12 0.10 0.10 -0.04 2.88 2.91 1qwqA13 ASN 44 HB3 -0.42 -0.05 -0.05 -0.04 2.79 2.22 1qwqA13 ASN 44 HD21 -0.68 -0.13 -0.04 -0.04 7.03 6.14 1qwqA13 ASN 44 HD22 -0.64 0.63 0.15 -0.04 7.74 7.84 1qwqA13 THR 45 H -0.59 0.27 0.18 -0.55 8.28 7.59 1qwqA13 THR 45 HA -0.38 0.18 1.04 -0.75 4.39 4.48 1qwqA13 THR 45 HB -0.75 0.00 0.04 -0.04 4.32 3.57 1qwqA13 THR 45 HG23 -0.26 -0.02 -0.33 -0.04 1.22 0.57 1qwqA13 PHE 46 H -0.13 0.69 0.18 -0.55 8.34 8.53 1qwqA13 PHE 46 HA -0.32 0.35 0.57 -0.75 4.62 4.47 1qwqA13 PHE 46 HB2 -0.00 -0.04 0.18 -0.04 3.15 3.24 1qwqA13 PHE 46 HB3 -0.07 -0.00 -0.16 -0.04 3.06 2.78 1qwqA13 PHE 46 HD2 -0.15 0.09 -0.22 -0.04 7.28 6.96 1qwqA13 PHE 46 HE2 -0.18 0.05 -0.09 -0.04 7.38 7.12 1qwqA13 PHE 46 HZ -0.12 -0.04 -0.09 -0.04 7.32 7.03 1qwqA13 VAL 47 H -0.20 0.88 0.29 -0.55 8.24 8.66 1qwqA13 VAL 47 HA 0.07 -0.00 0.49 -0.75 4.13 3.94 1qwqA13 VAL 47 HB 0.01 0.04 0.19 -0.04 2.12 2.31 1qwqA13 VAL 47 HG13 0.11 -0.03 -0.19 -0.04 0.97 0.82 1qwqA13 VAL 47 HG23 0.03 0.04 -0.08 -0.04 0.95 0.91 1qwqA13 HIS 48 H 0.24 0.30 0.11 -0.55 8.41 8.52 1qwqA13 HIS 48 HA -0.01 0.12 0.32 -0.75 4.63 4.32 1qwqA13 HIS 48 HB2 -0.02 0.09 0.29 -0.04 3.26 3.58 1qwqA13 HIS 48 HB3 -0.03 -0.05 0.19 -0.04 3.20 3.27 1qwqA13 HIS 48 HD2 -0.10 0.05 -0.00 -0.04 6.97 6.87 1qwqA13 HIS 48 HE1 -0.09 -0.07 0.02 -0.04 7.75 7.56 1qwqA13 GLU 49 H 0.04 0.49 -0.07 -0.55 8.60 8.51 1qwqA13 GLU 49 HA 0.05 0.13 0.60 -0.75 4.29 4.31 1qwqA13 GLU 49 HB2 0.08 0.04 -0.29 -0.04 2.09 1.88 1qwqA13 GLU 49 HB3 0.08 0.01 -0.17 -0.04 1.99 1.88 1qwqA13 GLU 49 HG2 0.06 0.05 -0.06 -0.04 2.34 2.34 1qwqA13 GLU 49 HG3 0.06 0.01 0.06 -0.04 2.34 2.43 1qwqA13 SER 50 H 0.04 0.15 0.12 -0.55 8.46 8.22 1qwqA13 SER 50 HA 0.02 0.17 0.64 -0.75 4.49 4.57 1qwqA13 SER 50 HB2 0.02 -0.07 0.11 -0.04 3.95 3.97 1qwqA13 SER 50 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 1qwqA13 LEU 51 H 0.03 0.25 0.18 -0.55 8.37 8.28 1qwqA13 LEU 51 HA 0.05 0.11 0.25 -0.75 4.35 4.01 1qwqA13 LEU 51 HB2 0.03 0.08 0.16 -0.04 1.64 1.87 1qwqA13 LEU 51 HB3 0.02 -0.02 0.14 -0.04 1.64 1.74 1qwqA13 LEU 51 HG 0.03 0.05 -0.00 -0.04 1.64 1.69 1qwqA13 LEU 51 HD13 0.02 -0.00 -0.18 -0.04 0.93 0.73 1qwqA13 LEU 51 HD23 0.06 0.00 0.01 -0.04 0.89 0.92 1qwqA13 ALA 52 H 0.02 0.12 -0.12 -0.55 8.40 7.87 1qwqA13 ALA 52 HA 0.01 0.11 0.36 -0.75 4.34 4.07 1qwqA13 ALA 52 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1qwqA13 ASP 53 H 0.02 0.16 -0.28 -0.55 8.40 7.75 1qwqA13 ASP 53 HA 0.01 0.07 0.45 -0.75 4.63 4.40 1qwqA13 ASP 53 HB2 0.04 0.08 0.15 -0.04 2.71 2.93 1qwqA13 ASP 53 HB3 0.03 0.02 0.03 -0.04 2.70 2.74 1qwqA13 VAL 54 H 0.04 0.50 -0.14 -0.55 8.24 8.10 1qwqA13 VAL 54 HA 0.07 -0.00 0.34 -0.75 4.13 3.78 1qwqA13 VAL 54 HB 0.08 0.10 0.05 -0.04 2.12 2.30 1qwqA13 VAL 54 HG13 0.17 -0.00 -0.12 -0.04 0.97 0.98 1qwqA13 VAL 54 HG23 0.11 0.02 -0.19 -0.04 0.95 0.84 1qwqA13 LYS 55 H 0.01 0.57 -0.22 -0.55 8.42 8.23 1qwqA13 LYS 55 HA -0.06 0.04 0.55 -0.75 4.32 4.10 1qwqA13 LYS 55 HB2 -0.00 0.04 0.15 -0.04 1.87 2.01 1qwqA13 LYS 55 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.73 1qwqA13 LYS 55 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 1qwqA13 LYS 55 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.37 1qwqA13 LYS 55 HD2 -0.04 -0.00 0.10 -0.04 1.69 1.70 1qwqA13 LYS 55 HD3 -0.01 -0.04 0.11 -0.04 1.68 1.71 1qwqA13 LYS 55 HE2 -0.01 0.17 0.06 -0.04 2.99 3.16 1qwqA13 LYS 55 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.89 1qwqA13 ALA 56 H -0.02 0.56 -0.01 -0.55 8.40 8.39 1qwqA13 ALA 56 HA -0.04 0.06 0.49 -0.75 4.34 4.10 1qwqA13 ALA 56 HB3 -0.01 0.01 0.12 -0.04 1.41 1.48 1qwqA13 VAL 57 H -0.03 0.66 -0.11 -0.55 8.24 8.21 1qwqA13 VAL 57 HA -0.04 -0.06 0.38 -0.75 4.13 3.66 1qwqA13 VAL 57 HB 0.01 0.12 0.18 -0.04 2.12 2.38 1qwqA13 VAL 57 HG13 0.17 0.03 -0.17 -0.04 0.97 0.96 1qwqA13 VAL 57 HG23 0.05 -0.07 0.06 -0.04 0.95 0.95 1qwqA13 CYS 58 H -0.27 0.57 -0.23 -0.55 8.50 8.03 1qwqA13 CYS 58 HA -1.92 -0.09 0.26 -0.75 4.58 2.08 1qwqA13 CYS 58 HB2 -0.23 -0.02 0.07 -0.04 2.97 2.75 1qwqA13 CYS 58 HB3 -0.20 0.26 0.10 -0.04 2.97 3.08 1qwqA13 SER 59 H -0.21 0.46 -0.55 -0.55 8.46 7.62 1qwqA13 SER 59 HA -0.10 0.05 0.65 -0.75 4.49 4.35 1qwqA13 SER 59 HB2 -0.07 0.09 0.11 -0.04 3.95 4.04 1qwqA13 SER 59 HB3 -0.05 -0.06 0.16 -0.04 3.93 3.94 1qwqA13 GLN 60 H -0.14 0.54 -0.25 -0.55 8.47 8.07 1qwqA13 GLN 60 HA -0.02 0.10 0.71 -0.75 4.36 4.39 1qwqA13 GLN 60 HB2 -0.00 -0.07 0.07 -0.04 2.15 2.11 1qwqA13 GLN 60 HB3 -0.03 -0.00 0.05 -0.04 2.02 1.99 1qwqA13 GLN 60 HG2 0.04 -0.27 0.16 -0.04 2.40 2.28 1qwqA13 GLN 60 HG3 0.04 0.12 0.20 -0.04 2.39 2.71 1qwqA13 GLN 60 HE21 0.07 0.42 0.00 -0.04 6.97 7.43 1qwqA13 GLN 60 HE22 0.01 -0.06 -0.08 -0.04 7.69 7.53 1qwqA13 LYS 61 H 0.05 0.18 -0.04 -0.55 8.42 8.05 1qwqA13 LYS 61 HA 0.02 0.08 0.42 -0.75 4.32 4.09 1qwqA13 LYS 61 HB2 0.01 0.17 -0.08 -0.04 1.87 1.93 1qwqA13 LYS 61 HB3 0.02 -0.11 0.04 -0.04 1.79 1.70 1qwqA13 LYS 61 HG2 0.01 0.04 -0.23 -0.04 1.46 1.23 1qwqA13 LYS 61 HG3 0.01 0.05 0.04 -0.04 1.46 1.51 1qwqA13 LYS 61 HD2 0.00 -0.07 -0.03 -0.04 1.69 1.55 1qwqA13 LYS 61 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1qwqA13 LYS 61 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 1qwqA13 LYS 61 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 1qwqA13 LYS 62 H 0.06 0.13 0.04 -0.55 8.42 8.10 1qwqA13 LYS 62 HA 0.11 0.12 0.59 -0.75 4.32 4.39 1qwqA13 LYS 62 HB2 0.09 0.01 0.10 -0.04 1.87 2.02 1qwqA13 LYS 62 HB3 0.04 0.05 -0.04 -0.04 1.79 1.80 1qwqA13 LYS 62 HG2 0.04 0.02 -0.24 -0.04 1.46 1.23 1qwqA13 LYS 62 HG3 0.26 -0.02 -0.21 -0.04 1.46 1.46 1qwqA13 LYS 62 HD2 0.05 0.05 0.01 -0.04 1.69 1.76 1qwqA13 LYS 62 HD3 0.08 -0.21 0.06 -0.04 1.68 1.57 1qwqA13 LYS 62 HE2 0.10 -0.02 0.02 -0.04 2.99 3.04 1qwqA13 LYS 62 HE3 0.18 0.15 0.04 -0.04 2.99 3.32 1qwqA13 VAL 63 H -0.01 0.75 0.02 -0.55 8.24 8.45 1qwqA13 VAL 63 HA -0.01 0.09 0.66 -0.75 4.13 4.12 1qwqA13 VAL 63 HB -0.03 -0.06 0.16 -0.04 2.12 2.15 1qwqA13 VAL 63 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.74 1qwqA13 VAL 63 HG23 -0.05 0.02 -0.03 -0.04 0.95 0.86 1qwqA13 THR 64 H -0.04 0.15 0.14 -0.55 8.28 7.97 1qwqA13 THR 64 HA -0.05 0.10 0.86 -0.75 4.39 4.55 1qwqA13 THR 64 HB -0.03 -0.06 0.07 -0.04 4.32 4.26 1qwqA13 THR 64 HG23 -0.04 0.05 -0.06 -0.04 1.22 1.13 1qwqA13 CYS 65 H -0.08 0.59 0.18 -0.55 8.50 8.64 1qwqA13 CYS 65 HA -0.09 0.09 0.60 -0.75 4.58 4.43 1qwqA13 CYS 65 HB2 -0.11 0.04 0.01 -0.04 2.97 2.87 1qwqA13 CYS 65 HB3 -0.10 -0.18 0.01 -0.04 2.97 2.65 1qwqA13 LYS 66 H -0.07 0.14 0.12 -0.55 8.42 8.06 1qwqA13 LYS 66 HA -0.04 0.15 0.28 -0.75 4.32 3.96 1qwqA13 LYS 66 HB2 -0.04 -0.03 0.14 -0.04 1.87 1.89 1qwqA13 LYS 66 HB3 -0.03 0.04 -0.03 -0.04 1.79 1.72 1qwqA13 LYS 66 HG2 -0.03 0.02 0.03 -0.04 1.46 1.44 1qwqA13 LYS 66 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 1qwqA13 LYS 66 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 1qwqA13 LYS 66 HD3 -0.02 0.03 0.09 -0.04 1.68 1.73 1qwqA13 LYS 66 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1qwqA13 LYS 66 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.93 1qwqA13 ASP 67 H -0.06 -0.01 -0.27 -0.55 8.40 7.51 1qwqA13 ASP 67 HA -0.04 0.13 0.42 -0.75 4.63 4.38 1qwqA13 ASP 67 HB2 -0.05 0.06 0.04 -0.04 2.71 2.71 1qwqA13 ASP 67 HB3 -0.06 0.04 0.06 -0.04 2.70 2.70 1qwqA13 GLY 68 H -0.05 0.51 -0.53 -0.55 8.43 7.81 1qwqA13 GLY 68 HA2 -0.04 0.08 0.20 -0.51 4.01 3.74 1qwqA13 GLY 68 HA3 -0.03 0.07 0.27 -0.51 4.01 3.81 1qwqA13 GLN 69 H -0.07 -0.13 -0.38 -0.55 8.47 7.35 1qwqA13 GLN 69 HA -0.05 0.21 0.78 -0.75 4.36 4.54 1qwqA13 GLN 69 HB2 -0.05 0.13 -0.14 -0.04 2.15 2.04 1qwqA13 GLN 69 HB3 -0.08 -0.14 0.01 -0.04 2.02 1.77 1qwqA13 GLN 69 HG2 -0.06 -0.03 -0.17 -0.04 2.40 2.10 1qwqA13 GLN 69 HG3 -0.04 0.05 0.00 -0.04 2.39 2.36 1qwqA13 GLN 69 HE21 -0.10 -0.05 -0.10 -0.04 6.97 6.69 1qwqA13 GLN 69 HE22 -0.05 0.00 -0.04 -0.04 7.69 7.56 1qwqA13 THR 70 H -0.11 -0.01 0.05 -0.55 8.28 7.66 1qwqA13 THR 70 HA -0.11 0.15 0.62 -0.75 4.39 4.30 1qwqA13 THR 70 HB -0.22 -0.04 -0.05 -0.04 4.32 3.97 1qwqA13 THR 70 HG23 -0.38 0.03 -0.04 -0.04 1.22 0.79 1qwqA13 ASN 71 H -0.07 0.11 0.13 -0.55 8.53 8.15 1qwqA13 ASN 71 HA -0.05 0.19 0.58 -0.75 4.76 4.72 1qwqA13 ASN 71 HB2 -0.01 -0.14 0.17 -0.04 2.88 2.86 1qwqA13 ASN 71 HB3 -0.01 0.13 0.01 -0.04 2.79 2.88 1qwqA13 ASN 71 HD21 -0.02 0.61 0.18 -0.04 7.03 7.76 1qwqA13 ASN 71 HD22 -0.02 -0.07 -0.01 -0.04 7.74 7.60 1qwqA13 CYS 72 H -0.08 -0.01 0.02 -0.55 8.50 7.88 1qwqA13 CYS 72 HA -0.33 -0.01 0.27 -0.75 4.58 3.76 1qwqA13 CYS 72 HB2 -0.16 0.17 -0.12 -0.04 2.97 2.81 1qwqA13 CYS 72 HB3 -0.27 0.02 -0.27 -0.04 2.97 2.40 1qwqA13 TYR 73 H -1.03 0.78 0.36 -0.55 8.29 7.85 1qwqA13 TYR 73 HA -0.03 0.26 0.94 -0.75 4.56 4.97 1qwqA13 TYR 73 HB2 -0.01 0.10 -0.07 -0.04 3.06 3.04 1qwqA13 TYR 73 HB3 -0.01 -0.07 -0.23 -0.04 2.98 2.63 1qwqA13 TYR 73 HD2 0.00 0.03 -0.24 -0.04 7.15 6.91 1qwqA13 TYR 73 HE2 0.03 -0.11 -0.16 -0.04 6.85 6.57 1qwqA13 GLN 74 H 0.06 0.31 0.16 -0.55 8.47 8.46 1qwqA13 GLN 74 HA -0.02 0.15 0.90 -0.75 4.36 4.63 1qwqA13 GLN 74 HB2 -0.13 -0.03 0.04 -0.04 2.15 1.99 1qwqA13 GLN 74 HB3 -0.05 0.04 0.04 -0.04 2.02 2.01 1qwqA13 GLN 74 HG2 -0.07 0.02 -0.56 -0.04 2.40 1.75 1qwqA13 GLN 74 HG3 -0.26 -0.04 -0.05 -0.04 2.39 2.00 1qwqA13 GLN 74 HE21 -1.34 -0.05 -0.07 -0.04 6.97 5.46 1qwqA13 GLN 74 HE22 -0.47 -0.01 -0.05 -0.04 7.69 7.12 1qwqA13 SER 75 H 0.07 0.54 0.22 -0.55 8.46 8.74 1qwqA13 SER 75 HA 0.14 0.03 0.70 -0.75 4.49 4.60 1qwqA13 SER 75 HB2 0.16 -0.01 0.18 -0.04 3.95 4.25 1qwqA13 SER 75 HB3 0.16 -0.07 0.28 -0.04 3.93 4.26 1qwqA13 LYS 76 H 0.06 0.19 0.14 -0.55 8.42 8.26 1qwqA13 LYS 76 HA 0.04 0.08 0.40 -0.75 4.32 4.08 1qwqA13 LYS 76 HB2 0.03 0.02 0.05 -0.04 1.87 1.92 1qwqA13 LYS 76 HB3 0.02 0.06 0.09 -0.04 1.79 1.92 1qwqA13 LYS 76 HG2 0.01 0.06 -0.03 -0.04 1.46 1.46 1qwqA13 LYS 76 HG3 0.04 -0.12 0.08 -0.04 1.46 1.41 1qwqA13 LYS 76 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.56 1qwqA13 LYS 76 HD3 0.03 0.03 -0.36 -0.04 1.68 1.34 1qwqA13 LYS 76 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 1qwqA13 LYS 76 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.88 1qwqA13 SER 77 H 0.07 0.01 -0.28 -0.55 8.46 7.72 1qwqA13 SER 77 HA 0.06 0.15 0.81 -0.75 4.49 4.76 1qwqA13 SER 77 HB2 0.05 0.18 -0.07 -0.04 3.95 4.07 1qwqA13 SER 77 HB3 0.04 0.02 0.00 -0.04 3.93 3.95 1qwqA13 THR 78 H 0.06 0.14 0.07 -0.55 8.28 8.00 1qwqA13 THR 78 HA 0.08 0.08 0.25 -0.75 4.39 4.05 1qwqA13 THR 78 HB -0.01 0.01 -0.21 -0.04 4.32 4.07 1qwqA13 THR 78 HG23 -0.00 -0.00 -0.05 -0.04 1.22 1.12 1qwqA13 MET 79 H 0.04 0.74 0.30 -0.55 8.47 9.00 1qwqA13 MET 79 HA 0.03 0.13 0.67 -0.75 4.52 4.60 1qwqA13 MET 79 HB2 0.08 -0.03 -0.04 -0.04 2.15 2.12 1qwqA13 MET 79 HB3 0.06 0.06 -0.11 -0.04 2.03 2.00 1qwqA13 MET 79 HG2 0.06 0.07 -0.63 -0.04 2.63 2.09 1qwqA13 MET 79 HG3 0.08 -0.08 -0.17 -0.04 2.56 2.35 1qwqA13 MET 79 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.07 1qwqA13 ARG 80 H 0.01 0.21 0.12 -0.55 8.46 8.25 1qwqA13 ARG 80 HA -0.05 0.17 0.62 -0.75 4.34 4.32 1qwqA13 ARG 80 HB2 -0.13 0.03 0.05 -0.04 1.90 1.80 1qwqA13 ARG 80 HB3 -0.06 -0.03 0.09 -0.04 1.80 1.77 1qwqA13 ARG 80 HG2 -0.01 0.01 0.23 -0.04 1.67 1.86 1qwqA13 ARG 80 HG3 -0.23 0.02 0.19 -0.04 1.67 1.61 1qwqA13 ARG 80 HD2 -0.09 0.03 0.06 -0.04 3.22 3.18 1qwqA13 ARG 80 HD3 -0.03 -0.03 0.07 -0.04 3.22 3.19 1qwqA13 ILE 81 H -0.02 0.65 0.44 -0.55 8.25 8.76 1qwqA13 ILE 81 HA 0.01 0.05 0.72 -0.75 4.18 4.21 1qwqA13 ILE 81 HB -0.00 -0.01 -0.11 -0.04 1.89 1.73 1qwqA13 ILE 81 HG12 0.02 0.16 0.16 -0.04 1.49 1.79 1qwqA13 ILE 81 HG13 0.00 -0.07 0.06 -0.04 1.21 1.17 1qwqA13 ILE 81 HG23 0.08 0.00 -0.09 -0.04 0.93 0.88 1qwqA13 ILE 81 HD13 0.09 -0.02 -0.14 -0.04 0.88 0.78 1qwqA13 THR 82 H 0.01 0.58 0.19 -0.55 8.28 8.52 1qwqA13 THR 82 HA -0.07 0.11 0.73 -0.75 4.39 4.41 1qwqA13 THR 82 HB 0.14 0.08 0.25 -0.04 4.32 4.75 1qwqA13 THR 82 HG23 -0.02 -0.02 -0.14 -0.04 1.22 0.99 1qwqA13 ASP 83 H -0.03 0.69 0.19 -0.55 8.40 8.70 1qwqA13 ASP 83 HA -0.10 0.01 0.69 -0.75 4.63 4.48 1qwqA13 ASP 83 HB2 -0.01 0.13 0.20 -0.04 2.71 2.99 1qwqA13 ASP 83 HB3 -0.01 0.00 -0.03 -0.04 2.70 2.62 1qwqA13 CYS 84 H -0.09 0.69 0.47 -0.55 8.50 9.03 1qwqA13 CYS 84 HA 0.03 0.21 0.98 -0.75 4.58 5.04 1qwqA13 CYS 84 HB2 0.05 -0.05 -0.03 -0.04 2.97 2.90 1qwqA13 CYS 84 HB3 -0.26 0.01 0.06 -0.04 2.97 2.74 1qwqA13 ARG 85 H 0.21 0.73 0.30 -0.55 8.46 9.14 1qwqA13 ARG 85 HA 0.26 0.20 0.97 -0.75 4.34 5.02 1qwqA13 ARG 85 HB2 0.09 -0.05 -0.01 -0.04 1.90 1.88 1qwqA13 ARG 85 HB3 0.08 0.07 0.01 -0.04 1.80 1.92 1qwqA13 ARG 85 HG2 0.07 0.08 -0.25 -0.04 1.67 1.54 1qwqA13 ARG 85 HG3 0.06 -0.01 -0.46 -0.04 1.67 1.21 1qwqA13 ARG 85 HD2 0.05 0.02 -0.06 -0.04 3.22 3.19 1qwqA13 ARG 85 HD3 0.04 -0.03 -0.12 -0.04 3.22 3.08 1qwqA13 GLU 86 H -0.01 0.84 0.36 -0.55 8.60 9.24 1qwqA13 GLU 86 HA -0.18 -0.00 0.64 -0.75 4.29 4.00 1qwqA13 GLU 86 HB2 -0.14 -0.32 0.15 -0.04 2.09 1.74 1qwqA13 GLU 86 HB3 -0.33 0.21 0.24 -0.04 1.99 2.07 1qwqA13 GLU 86 HG2 -0.05 0.16 0.25 -0.04 2.34 2.66 1qwqA13 GLU 86 HG3 -0.04 -0.09 0.10 -0.04 2.34 2.27 1qwqA13 THR 87 H 0.02 0.58 0.52 -0.55 8.28 8.86 1qwqA13 THR 87 HA 0.03 0.06 0.43 -0.75 4.39 4.16 1qwqA13 THR 87 HB 0.02 -0.04 0.13 -0.04 4.32 4.38 1qwqA13 THR 87 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.13 1qwqA13 GLY 88 H -0.01 0.03 -0.22 -0.55 8.43 7.69 1qwqA13 GLY 88 HA2 -0.00 0.14 0.54 -0.51 4.01 4.18 1qwqA13 GLY 88 HA3 -0.00 0.04 0.25 -0.51 4.01 3.79 1qwqA13 SER 89 H -0.02 0.20 -0.02 -0.55 8.46 8.07 1qwqA13 SER 89 HA -0.03 0.05 0.28 -0.75 4.49 4.04 1qwqA13 SER 89 HB2 -0.01 0.17 -0.02 -0.04 3.95 4.05 1qwqA13 SER 89 HB3 -0.01 0.02 0.09 -0.04 3.93 3.98 1qwqA13 SER 90 H -0.07 -0.06 -0.05 -0.55 8.46 7.74 1qwqA13 SER 90 HA -0.02 0.20 0.54 -0.75 4.49 4.45 1qwqA13 SER 90 HB2 -0.17 0.10 0.11 -0.04 3.95 3.95 1qwqA13 SER 90 HB3 -0.10 -0.01 -0.01 -0.04 3.93 3.77 1qwqA13 LYS 91 H 0.00 0.61 0.18 -0.55 8.42 8.66 1qwqA13 LYS 91 HA 0.03 0.06 0.73 -0.75 4.32 4.39 1qwqA13 LYS 91 HB2 0.00 0.16 0.17 -0.04 1.87 2.16 1qwqA13 LYS 91 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 1qwqA13 LYS 91 HG2 0.01 -0.04 0.00 -0.04 1.46 1.38 1qwqA13 LYS 91 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 1qwqA13 LYS 91 HD2 -0.00 0.13 -0.31 -0.04 1.69 1.46 1qwqA13 LYS 91 HD3 -0.01 0.13 -0.22 -0.04 1.68 1.54 1qwqA13 LYS 91 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1qwqA13 LYS 91 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.83 1qwqA13 TYR 92 H 0.16 0.16 -0.10 -0.55 8.29 7.95 1qwqA13 TYR 92 HA -0.01 -0.08 -0.05 -0.75 4.56 3.68 1qwqA13 TYR 92 HB2 -0.00 -0.03 -0.11 -0.04 3.06 2.88 1qwqA13 TYR 92 HB3 -0.00 0.10 -0.00 -0.04 2.98 3.03 1qwqA13 TYR 92 HD2 0.00 -0.08 -0.18 -0.04 7.15 6.85 1qwqA13 TYR 92 HE2 0.01 0.01 -0.06 -0.04 6.85 6.76 1qwqA13 PRO 93 HA -0.99 0.09 0.28 -0.51 4.44 3.31 1qwqA13 PRO 93 HB2 -0.24 0.00 0.03 -0.04 2.28 2.02 1qwqA13 PRO 93 HB3 -0.39 0.03 0.09 -0.04 2.02 1.72 1qwqA13 PRO 93 HG2 -0.10 0.02 0.05 -0.04 2.03 1.96 1qwqA13 PRO 93 HG3 -0.11 0.01 0.08 -0.04 2.03 1.98 1qwqA13 PRO 93 HD2 -0.04 0.15 0.30 -0.04 3.68 4.04 1qwqA13 PRO 93 HD3 -0.07 0.08 0.25 -0.04 3.65 3.87 1qwqA13 ASN 94 H -0.04 0.59 0.02 -0.55 8.53 8.55 1qwqA13 ASN 94 HA -0.04 0.06 0.31 -0.75 4.76 4.33 1qwqA13 ASN 94 HB2 -0.01 0.11 0.24 -0.04 2.88 3.18 1qwqA13 ASN 94 HB3 -0.02 -0.05 0.10 -0.04 2.79 2.79 1qwqA13 ASN 94 HD21 -0.01 0.29 0.05 -0.04 7.03 7.31 1qwqA13 ASN 94 HD22 -0.02 -0.05 0.02 -0.04 7.74 7.65 1qwqA13 CYS 95 H -0.01 0.68 -0.07 -0.55 8.50 8.55 1qwqA13 CYS 95 HA 0.01 -0.05 0.72 -0.75 4.58 4.51 1qwqA13 CYS 95 HB2 0.15 0.10 -0.05 -0.04 2.97 3.13 1qwqA13 CYS 95 HB3 0.07 -0.03 -0.19 -0.04 2.97 2.78 1qwqA13 ALA 96 H -0.01 0.14 -0.03 -0.55 8.40 7.95 1qwqA13 ALA 96 HA 0.05 0.17 0.66 -0.75 4.34 4.47 1qwqA13 ALA 96 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 1qwqA13 TYR 97 H 0.18 0.23 -0.03 -0.55 8.29 8.13 1qwqA13 TYR 97 HA 0.04 0.10 0.70 -0.75 4.56 4.64 1qwqA13 TYR 97 HB2 0.05 -0.01 -0.05 -0.04 3.06 3.01 1qwqA13 TYR 97 HB3 0.06 -0.02 -0.06 -0.04 2.98 2.92 1qwqA13 TYR 97 HD2 0.06 0.02 -0.31 -0.04 7.15 6.88 1qwqA13 TYR 97 HE2 0.05 -0.01 -0.37 -0.04 6.85 6.47 1qwqA13 LYS 98 H 0.21 0.58 0.35 -0.55 8.42 9.01 1qwqA13 LYS 98 HA 0.09 -0.03 0.56 -0.75 4.32 4.18 1qwqA13 LYS 98 HB2 0.07 -0.03 0.14 -0.04 1.87 2.01 1qwqA13 LYS 98 HB3 0.10 0.06 0.10 -0.04 1.79 2.01 1qwqA13 LYS 98 HG2 0.05 -0.02 -0.18 -0.04 1.46 1.27 1qwqA13 LYS 98 HG3 0.04 -0.04 0.03 -0.04 1.46 1.45 1qwqA13 LYS 98 HD2 0.04 0.05 -0.00 -0.04 1.69 1.73 1qwqA13 LYS 98 HD3 0.04 0.01 -0.07 -0.04 1.68 1.62 1qwqA13 LYS 98 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1qwqA13 LYS 98 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1qwqA13 THR 99 H 0.05 0.11 0.07 -0.55 8.28 7.97 1qwqA13 THR 99 HA 0.03 0.21 0.69 -0.75 4.39 4.56 1qwqA13 THR 99 HB 0.02 -0.12 -0.29 -0.04 4.32 3.88 1qwqA13 THR 99 HG23 -0.01 -0.00 -0.31 -0.04 1.22 0.85 1qwqA13 THR 100 H 0.02 0.79 0.13 -0.55 8.28 8.67 1qwqA13 THR 100 HA -0.00 0.09 0.77 -0.75 4.39 4.50 1qwqA13 THR 100 HB 0.01 0.08 0.20 -0.04 4.32 4.57 1qwqA13 THR 100 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 1qwqA13 GLN 101 H -0.03 0.22 0.13 -0.55 8.47 8.24 1qwqA13 GLN 101 HA -0.06 0.24 1.07 -0.75 4.36 4.85 1qwqA13 GLN 101 HB2 -0.12 -0.08 -0.00 -0.04 2.15 1.91 1qwqA13 GLN 101 HB3 -0.08 0.01 0.08 -0.04 2.02 1.99 1qwqA13 GLN 101 HG2 -0.10 -0.06 -0.27 -0.04 2.40 1.93 1qwqA13 GLN 101 HG3 -0.14 0.15 -0.25 -0.04 2.39 2.11 1qwqA13 GLN 101 HE21 -0.45 0.05 -0.19 -0.04 6.97 6.34 1qwqA13 GLN 101 HE22 -0.43 0.03 0.01 -0.04 7.69 7.26 1qwqA13 VAL 102 H -0.05 0.75 0.34 -0.55 8.24 8.73 1qwqA13 VAL 102 HA -0.03 0.09 0.57 -0.75 4.13 4.00 1qwqA13 VAL 102 HB -0.01 0.10 -0.13 -0.04 2.12 2.03 1qwqA13 VAL 102 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 1qwqA13 VAL 102 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.78 1qwqA13 GLU 103 H -0.03 0.20 0.09 -0.55 8.60 8.32 1qwqA13 GLU 103 HA -0.03 0.23 0.71 -0.75 4.29 4.45 1qwqA13 GLU 103 HB2 -0.03 0.01 0.16 -0.04 2.09 2.19 1qwqA13 GLU 103 HB3 -0.02 0.00 -0.07 -0.04 1.99 1.86 1qwqA13 GLU 103 HG2 -0.04 -0.01 -0.12 -0.04 2.34 2.12 1qwqA13 GLU 103 HG3 -0.04 -0.02 -0.11 -0.04 2.34 2.13 1qwqA13 LYS 104 H -0.01 0.68 0.33 -0.55 8.42 8.86 1qwqA13 LYS 104 HA -0.11 0.08 0.36 -0.75 4.32 3.90 1qwqA13 LYS 104 HB2 -0.08 -0.01 -0.30 -0.04 1.87 1.44 1qwqA13 LYS 104 HB3 -0.20 -0.07 0.12 -0.04 1.79 1.59 1qwqA13 LYS 104 HG2 -0.36 -0.06 0.16 -0.04 1.46 1.15 1qwqA13 LYS 104 HG3 -0.13 0.17 0.31 -0.04 1.46 1.77 1qwqA13 LYS 104 HD2 -0.10 -0.03 0.01 -0.04 1.69 1.53 1qwqA13 LYS 104 HD3 -0.11 0.01 0.05 -0.04 1.68 1.59 1qwqA13 LYS 104 HE2 -0.06 0.05 0.08 -0.04 2.99 3.02 1qwqA13 LYS 104 HE3 -0.05 -0.07 -0.10 -0.04 2.99 2.72 1qwqA13 HIS 105 H -0.52 0.16 0.19 -0.55 8.41 7.69 1qwqA13 HIS 105 HA 0.06 0.15 0.77 -0.75 4.63 4.85 1qwqA13 HIS 105 HB2 0.05 0.10 0.07 -0.04 3.26 3.44 1qwqA13 HIS 105 HB3 0.04 0.10 -0.08 -0.04 3.20 3.22 1qwqA13 HIS 105 HD2 0.02 0.08 -0.02 -0.04 6.97 7.00 1qwqA13 HIS 105 HE1 0.01 -0.04 -0.00 -0.04 7.75 7.67 1qwqA13 ILE 106 H 0.18 0.18 0.29 -0.55 8.25 8.36 1qwqA13 ILE 106 HA 0.17 0.11 0.90 -0.75 4.18 4.62 1qwqA13 ILE 106 HB 0.25 0.09 0.07 -0.04 1.89 2.27 1qwqA13 ILE 106 HG12 0.18 -0.01 0.09 -0.04 1.49 1.71 1qwqA13 ILE 106 HG13 0.18 0.01 -0.16 -0.04 1.21 1.19 1qwqA13 ILE 106 HG23 0.22 0.01 -0.01 -0.04 0.93 1.11 1qwqA13 ILE 106 HD13 0.25 -0.00 -0.10 -0.04 0.88 0.99 1qwqA13 ILE 107 H -0.01 0.80 0.22 -0.55 8.25 8.71 1qwqA13 ILE 107 HA -0.10 0.29 0.75 -0.75 4.18 4.37 1qwqA13 ILE 107 HB -0.10 -0.09 -0.12 -0.04 1.89 1.55 1qwqA13 ILE 107 HG12 -0.07 0.03 -0.16 -0.04 1.49 1.25 1qwqA13 ILE 107 HG13 -0.09 0.05 -0.09 -0.04 1.21 1.03 1qwqA13 ILE 107 HG23 -0.15 -0.01 -0.22 -0.04 0.93 0.51 1qwqA13 ILE 107 HD13 0.04 -0.02 -0.48 -0.04 0.88 0.39 1qwqA13 VAL 108 H -0.36 0.74 0.26 -0.55 8.24 8.33 1qwqA13 VAL 108 HA -0.26 0.03 0.91 -0.75 4.13 4.06 1qwqA13 VAL 108 HB 0.07 0.12 0.09 -0.04 2.12 2.36 1qwqA13 VAL 108 HG13 0.12 -0.05 -0.17 -0.04 0.97 0.82 1qwqA13 VAL 108 HG23 0.17 0.01 -0.19 -0.04 0.95 0.89 1qwqA13 ALA 109 H -0.16 0.72 0.38 -0.55 8.40 8.80 1qwqA13 ALA 109 HA -0.44 0.15 0.99 -0.75 4.34 4.29 1qwqA13 ALA 109 HB3 -0.11 -0.01 0.03 -0.04 1.41 1.29 1qwqA13 CYS 110 H 0.16 0.17 0.21 -0.55 8.50 8.49 1qwqA13 CYS 110 HA 0.06 0.09 0.71 -0.75 4.58 4.69 1qwqA13 CYS 110 HB2 0.20 0.02 0.04 -0.04 2.97 3.19 1qwqA13 CYS 110 HB3 0.06 0.05 -0.09 -0.04 2.97 2.96 1qwqA13 GLY 111 H -0.01 0.65 0.30 -0.55 8.43 8.82 1qwqA13 GLY 111 HA2 0.02 -0.00 0.41 -0.51 4.01 3.93 1qwqA13 GLY 111 HA3 -0.03 0.10 0.36 -0.51 4.01 3.93 1qwqA13 GLY 112 H 0.00 0.05 0.13 -0.55 8.43 8.07 1qwqA13 GLY 112 HA2 0.01 0.04 0.54 -0.51 4.01 4.09 1qwqA13 GLY 112 HA3 0.01 0.02 0.31 -0.51 4.01 3.83 1qwqA13 LYS 113 H 0.00 0.03 0.07 -0.55 8.42 7.96 1qwqA13 LYS 113 HA 0.00 -0.10 0.09 -0.75 4.32 3.55 1qwqA13 LYS 113 HB2 -0.00 0.02 0.01 -0.04 1.87 1.85 1qwqA13 LYS 113 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 1qwqA13 LYS 113 HG2 0.00 -0.06 0.05 -0.04 1.46 1.41 1qwqA13 LYS 113 HG3 -0.00 0.06 0.01 -0.04 1.46 1.49 1qwqA13 LYS 113 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1qwqA13 LYS 113 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1qwqA13 LYS 113 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1qwqA13 LYS 113 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1qwqA13 PRO 114 HA -0.00 -0.01 0.29 -0.51 4.44 4.21 1qwqA13 PRO 114 HB2 -0.00 0.06 -0.10 -0.04 2.28 2.20 1qwqA13 PRO 114 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 1qwqA13 PRO 114 HG2 0.00 0.01 -0.01 -0.04 2.03 1.99 1qwqA13 PRO 114 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1qwqA13 PRO 114 HD2 -0.00 0.13 0.37 -0.04 3.68 4.14 1qwqA13 PRO 114 HD3 -0.00 0.06 0.21 -0.04 3.65 3.88 1qwqA13 SER 115 H -0.00 0.10 0.03 -0.55 8.46 8.04 1qwqA13 SER 115 HA 0.01 0.29 0.47 -0.75 4.49 4.50 1qwqA13 SER 115 HB2 -0.00 -0.02 0.08 -0.04 3.95 3.96 1qwqA13 SER 115 HB3 -0.02 -0.01 0.16 -0.04 3.93 4.02 1qwqA13 VAL 116 H 0.00 0.36 0.27 -0.55 8.24 8.32 1qwqA13 VAL 116 HA 0.01 0.15 0.71 -0.75 4.13 4.25 1qwqA13 VAL 116 HB 0.02 -0.05 0.09 -0.04 2.12 2.14 1qwqA13 VAL 116 HG13 0.00 -0.02 -0.31 -0.04 0.97 0.61 1qwqA13 VAL 116 HG23 -0.01 0.09 0.06 -0.04 0.95 1.05 1qwqA13 PRO 117 HA 0.08 0.06 0.25 -0.51 4.44 4.32 1qwqA13 PRO 117 HB2 0.30 0.04 -0.11 -0.04 2.28 2.47 1qwqA13 PRO 117 HB3 0.22 0.05 -0.03 -0.04 2.02 2.22 1qwqA13 PRO 117 HG2 0.19 0.01 0.09 -0.04 2.03 2.28 1qwqA13 PRO 117 HG3 0.16 0.02 -0.02 -0.04 2.03 2.14 1qwqA13 PRO 117 HD2 0.05 0.08 0.18 -0.04 3.68 3.96 1qwqA13 PRO 117 HD3 0.04 0.18 0.09 -0.04 3.65 3.93 1qwqA13 VAL 118 H -0.33 0.49 0.42 -0.55 8.24 8.27 1qwqA13 VAL 118 HA -1.21 0.08 0.70 -0.75 4.13 2.94 1qwqA13 VAL 118 HB -0.24 0.11 -0.34 -0.04 2.12 1.60 1qwqA13 VAL 118 HG13 -0.31 -0.02 -0.17 -0.04 0.97 0.43 1qwqA13 VAL 118 HG23 -0.31 -0.01 -0.02 -0.04 0.95 0.57 1qwqA13 HIS 119 H -0.28 0.49 0.26 -0.55 8.41 8.33 1qwqA13 HIS 119 HA -0.18 0.23 0.88 -0.75 4.63 4.81 1qwqA13 HIS 119 HB2 -0.17 -0.15 0.15 -0.04 3.26 3.05 1qwqA13 HIS 119 HB3 -0.13 0.06 -0.10 -0.04 3.20 2.98 1qwqA13 HIS 119 HD2 -0.10 0.00 -0.22 -0.04 6.97 6.60 1qwqA13 HIS 119 HE1 -0.05 0.03 -0.05 -0.04 7.75 7.64 1qwqA13 PHE 120 H 0.24 0.27 0.10 -0.55 8.34 8.40 1qwqA13 PHE 120 HA 0.12 0.01 0.77 -0.75 4.62 4.77 1qwqA13 PHE 120 HB2 -0.30 0.02 0.06 -0.04 3.15 2.89 1qwqA13 PHE 120 HB3 -0.15 0.03 0.14 -0.04 3.06 3.05 1qwqA13 PHE 120 HD2 0.13 -0.02 -0.12 -0.04 7.28 7.24 1qwqA13 PHE 120 HE2 0.10 0.00 -0.15 -0.04 7.38 7.29 1qwqA13 PHE 120 HZ 0.08 -0.07 -0.25 -0.04 7.32 7.04 1qwqA13 ASP 121 H -0.56 0.23 0.36 -0.55 8.40 7.89 1qwqA13 ASP 121 HA -0.26 0.14 0.83 -0.75 4.63 4.58 1qwqA13 ASP 121 HB2 -0.22 -0.08 -0.02 -0.04 2.71 2.35 1qwqA13 ASP 121 HB3 -0.30 0.16 0.09 -0.04 2.70 2.60 1qwqA13 ALA 122 H -0.59 0.69 0.38 -0.55 8.40 8.33 1qwqA13 ALA 122 HA -0.23 0.14 0.64 -0.75 4.34 4.15 1qwqA13 ALA 122 HB3 -0.09 0.02 -0.05 -0.04 1.41 1.25 1qwqA13 SER 123 H 0.05 0.42 0.25 -0.55 8.46 8.63 1qwqA13 SER 123 HA 0.12 0.07 0.60 -0.75 4.49 4.52 1qwqA13 SER 123 HB2 0.13 0.01 -0.05 -0.04 3.95 3.99 1qwqA13 SER 123 HB3 0.25 0.02 -0.05 -0.04 3.93 4.11 1qwqA13 VAL 124 H 0.15 0.57 0.12 -0.55 8.24 8.53 1qwqA13 VAL 124 HA -0.03 0.01 0.22 -0.75 4.13 3.58 1qwqA13 VAL 124 HB -0.03 -0.04 -0.03 -0.04 2.12 1.98 1qwqA13 VAL 124 HG13 0.03 0.00 -0.19 -0.04 0.97 0.78 1qwqA13 VAL 124 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94