============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 2 0.840 16.075 33.165 20.375 -99.200 -91.000 TYR 6 0.840 23.924 29.027 28.452 -99.200 -91.000 TYR 24 0.840 17.005 24.764 34.158 -99.200 -91.000 HIS 44 0.900 17.443 35.493 24.509 -99.200 -91.000 TYR 65 0.840 6.434 17.967 20.685 -99.200 -91.000 HIS 70 0.900 8.225 15.883 31.888 -99.200 -91.000 TRP 79 1.040 0.340 23.249 28.718 -99.200 -91.000 TRP6 79 1.020 1.731 24.236 27.084 -99.200 -91.000 TYR 86 0.840 7.289 33.631 29.841 -99.200 -91.000 TRP 92 1.040 2.983 29.953 19.422 -99.200 -91.000 TRP6 92 1.020 3.230 29.438 17.130 -99.200 -91.000 TYR 96 0.840 4.390 23.934 21.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n8vA1 LYS 3 HA -0.17 -0.04 0.27 -0.75 4.32 3.63 1n8vA1 TYR 4 H -0.29 0.49 0.17 -0.55 8.29 8.12 1n8vA1 TYR 4 HA -0.13 0.05 0.55 -0.75 4.56 4.27 1n8vA1 TYR 4 HB2 -0.07 -0.08 0.07 -0.04 3.06 2.94 1n8vA1 TYR 4 HB3 -0.18 -0.04 0.06 -0.04 2.98 2.78 1n8vA1 TYR 4 HD2 -0.04 -0.02 -0.10 -0.04 7.15 6.95 1n8vA1 TYR 4 HE2 0.10 -0.01 -0.08 -0.04 6.85 6.82 1n8vA1 THR 5 H -0.03 0.09 0.17 -0.55 8.28 7.96 1n8vA1 THR 5 HA -0.02 0.12 0.45 -0.75 4.39 4.18 1n8vA1 THR 5 HB -0.04 0.13 0.16 -0.04 4.32 4.53 1n8vA1 THR 5 HG23 -0.06 -0.02 -0.01 -0.04 1.22 1.09 1n8vA1 ASP 6 H -0.04 0.20 0.19 -0.55 8.40 8.20 1n8vA1 ASP 6 HA -0.01 0.18 0.87 -0.75 4.63 4.92 1n8vA1 ASP 6 HB2 -0.01 -0.05 0.20 -0.04 2.71 2.80 1n8vA1 ASP 6 HB3 -0.01 0.09 0.07 -0.04 2.70 2.82 1n8vA1 LYS 7 H -0.15 0.12 -0.16 -0.55 8.42 7.67 1n8vA1 LYS 7 HA -0.12 0.14 0.23 -0.75 4.32 3.82 1n8vA1 LYS 7 HB2 -0.25 0.06 0.09 -0.04 1.87 1.73 1n8vA1 LYS 7 HB3 -0.19 0.01 0.09 -0.04 1.79 1.67 1n8vA1 LYS 7 HG2 -0.50 -0.06 -0.01 -0.04 1.46 0.85 1n8vA1 LYS 7 HG3 -1.25 0.02 -0.21 -0.04 1.46 -0.02 1n8vA1 LYS 7 HD2 -0.30 0.02 -0.02 -0.04 1.69 1.35 1n8vA1 LYS 7 HD3 -0.20 0.02 0.01 -0.04 1.68 1.47 1n8vA1 LYS 7 HE2 -0.19 -0.01 -0.02 -0.04 2.99 2.74 1n8vA1 LYS 7 HE3 -0.43 -0.02 -0.06 -0.04 2.99 2.44 1n8vA1 TYR 8 H -0.08 0.12 -0.37 -0.55 8.29 7.41 1n8vA1 TYR 8 HA -0.01 0.21 0.81 -0.75 4.56 4.82 1n8vA1 TYR 8 HB2 -0.02 0.06 -0.03 -0.04 3.06 3.03 1n8vA1 TYR 8 HB3 -0.01 -0.02 0.12 -0.04 2.98 3.03 1n8vA1 TYR 8 HD2 -0.01 0.06 -0.05 -0.04 7.15 7.10 1n8vA1 TYR 8 HE2 0.01 0.05 -0.07 -0.04 6.85 6.79 1n8vA1 ASP 9 H 0.02 0.51 -0.28 -0.55 8.40 8.09 1n8vA1 ASP 9 HA 0.03 0.08 0.17 -0.75 4.63 4.16 1n8vA1 ASP 9 HB2 0.00 0.23 0.15 -0.04 2.71 3.06 1n8vA1 ASP 9 HB3 0.01 -0.02 0.09 -0.04 2.70 2.74 1n8vA1 ASN 10 H 0.03 0.10 -0.46 -0.55 8.53 7.66 1n8vA1 ASN 10 HA 0.01 0.20 0.76 -0.75 4.76 4.97 1n8vA1 ASN 10 HB2 0.02 0.01 -0.00 -0.04 2.88 2.86 1n8vA1 ASN 10 HB3 0.01 -0.01 0.09 -0.04 2.79 2.84 1n8vA1 ASN 10 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.96 1n8vA1 ASN 10 HD22 0.00 0.02 -0.03 -0.04 7.74 7.69 1n8vA1 ILE 11 H 0.04 0.41 -0.19 -0.55 8.25 7.95 1n8vA1 ILE 11 HA 0.02 0.00 0.43 -0.75 4.18 3.88 1n8vA1 ILE 11 HB 0.04 0.01 0.11 -0.04 1.89 2.01 1n8vA1 ILE 11 HG12 -0.02 0.02 -0.33 -0.04 1.49 1.12 1n8vA1 ILE 11 HG13 0.02 -0.02 0.01 -0.04 1.21 1.19 1n8vA1 ILE 11 HG23 -0.03 0.02 -0.05 -0.04 0.93 0.83 1n8vA1 ILE 11 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.74 1n8vA1 ASN 12 H 0.00 0.12 0.15 -0.55 8.53 8.26 1n8vA1 ASN 12 HA -0.02 0.14 0.62 -0.75 4.76 4.75 1n8vA1 ASN 12 HB2 -0.00 0.14 0.13 -0.04 2.88 3.11 1n8vA1 ASN 12 HB3 -0.01 -0.04 0.20 -0.04 2.79 2.91 1n8vA1 ASN 12 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 1n8vA1 ASN 12 HD22 -0.01 0.08 0.03 -0.04 7.74 7.81 1n8vA1 LEU 13 H -0.04 0.31 0.20 -0.55 8.37 8.29 1n8vA1 LEU 13 HA -0.09 0.08 0.42 -0.75 4.35 4.01 1n8vA1 LEU 13 HB2 -0.06 0.02 0.08 -0.04 1.64 1.64 1n8vA1 LEU 13 HB3 -0.10 0.03 0.01 -0.04 1.64 1.54 1n8vA1 LEU 13 HG -0.06 0.15 0.02 -0.04 1.64 1.70 1n8vA1 LEU 13 HD13 -0.06 0.03 0.03 -0.04 0.93 0.88 1n8vA1 LEU 13 HD23 -0.14 -0.01 -0.09 -0.04 0.89 0.61 1n8vA1 ASP 14 H -0.05 0.11 -0.11 -0.55 8.40 7.80 1n8vA1 ASP 14 HA -0.08 0.13 0.36 -0.75 4.63 4.28 1n8vA1 ASP 14 HB2 -0.03 -0.04 0.04 -0.04 2.71 2.64 1n8vA1 ASP 14 HB3 -0.04 0.08 -0.03 -0.04 2.70 2.67 1n8vA1 GLU 15 H -0.03 0.09 -0.33 -0.55 8.60 7.78 1n8vA1 GLU 15 HA -0.02 0.11 0.40 -0.75 4.29 4.02 1n8vA1 GLU 15 HB2 -0.01 0.09 0.09 -0.04 2.09 2.22 1n8vA1 GLU 15 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.95 1n8vA1 GLU 15 HG2 -0.01 0.05 0.00 -0.04 2.34 2.34 1n8vA1 GLU 15 HG3 -0.01 -0.07 0.00 -0.04 2.34 2.22 1n8vA1 ILE 16 H -0.03 0.25 -0.24 -0.55 8.25 7.67 1n8vA1 ILE 16 HA 0.03 0.01 0.41 -0.75 4.18 3.87 1n8vA1 ILE 16 HB -0.07 0.10 0.11 -0.04 1.89 1.99 1n8vA1 ILE 16 HG12 0.18 -0.03 -0.04 -0.04 1.49 1.55 1n8vA1 ILE 16 HG13 0.03 0.03 0.01 -0.04 1.21 1.23 1n8vA1 ILE 16 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.63 1n8vA1 ILE 16 HD13 -0.14 -0.02 -0.10 -0.04 0.88 0.58 1n8vA1 LEU 17 H -0.12 0.52 -0.13 -0.55 8.37 8.10 1n8vA1 LEU 17 HA -0.22 0.03 0.38 -0.75 4.35 3.79 1n8vA1 LEU 17 HB2 -0.27 0.05 0.07 -0.04 1.64 1.44 1n8vA1 LEU 17 HB3 -0.85 -0.00 0.03 -0.04 1.64 0.78 1n8vA1 LEU 17 HG -0.18 0.08 0.03 -0.04 1.64 1.53 1n8vA1 LEU 17 HD13 -0.19 -0.02 -0.15 -0.04 0.93 0.53 1n8vA1 LEU 17 HD23 -0.22 -0.02 -0.04 -0.04 0.89 0.58 1n8vA1 ALA 18 H -0.08 0.29 -0.49 -0.55 8.40 7.58 1n8vA1 ALA 18 HA -0.03 0.11 0.56 -0.75 4.34 4.23 1n8vA1 ALA 18 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.43 1n8vA1 ASN 19 H -0.02 0.45 -0.46 -0.55 8.53 7.96 1n8vA1 ASN 19 HA 0.00 0.12 0.92 -0.75 4.76 5.06 1n8vA1 ASN 19 HB2 -0.00 0.11 -0.04 -0.04 2.88 2.91 1n8vA1 ASN 19 HB3 0.01 -0.00 0.23 -0.04 2.79 2.98 1n8vA1 ASN 19 HD21 -0.00 -0.00 0.01 -0.04 7.03 6.99 1n8vA1 ASN 19 HD22 -0.00 0.07 -0.00 -0.04 7.74 7.77 1n8vA1 LYS 20 H 0.02 0.25 0.10 -0.55 8.42 8.23 1n8vA1 LYS 20 HA 0.03 0.12 0.30 -0.75 4.32 4.02 1n8vA1 LYS 20 HB2 0.03 0.10 0.12 -0.04 1.87 2.07 1n8vA1 LYS 20 HB3 0.02 -0.03 0.12 -0.04 1.79 1.85 1n8vA1 LYS 20 HG2 0.02 0.03 -0.04 -0.04 1.46 1.43 1n8vA1 LYS 20 HG3 0.02 -0.07 -0.11 -0.04 1.46 1.26 1n8vA1 LYS 20 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1n8vA1 LYS 20 HD3 0.05 0.01 0.04 -0.04 1.68 1.74 1n8vA1 LYS 20 HE2 0.03 0.00 0.03 -0.04 2.99 3.01 1n8vA1 LYS 20 HE3 0.02 0.00 0.01 -0.04 2.99 2.99 1n8vA1 ARG 21 H 0.01 0.11 -0.12 -0.55 8.46 7.90 1n8vA1 ARG 21 HA -0.00 0.09 0.44 -0.75 4.34 4.11 1n8vA1 ARG 21 HB2 -0.01 -0.01 0.04 -0.04 1.90 1.88 1n8vA1 ARG 21 HB3 -0.01 0.04 0.02 -0.04 1.80 1.80 1n8vA1 ARG 21 HG2 0.00 -0.07 0.06 -0.04 1.67 1.62 1n8vA1 ARG 21 HG3 -0.00 0.05 0.03 -0.04 1.67 1.70 1n8vA1 ARG 21 HD2 -0.00 0.04 0.01 -0.04 3.22 3.22 1n8vA1 ARG 21 HD3 -0.01 0.02 0.01 -0.04 3.22 3.21 1n8vA1 LEU 22 H 0.01 0.19 -0.23 -0.55 8.37 7.79 1n8vA1 LEU 22 HA -0.04 0.03 0.44 -0.75 4.35 4.03 1n8vA1 LEU 22 HB2 0.04 0.26 0.21 -0.04 1.64 2.11 1n8vA1 LEU 22 HB3 0.08 -0.07 0.04 -0.04 1.64 1.66 1n8vA1 LEU 22 HG 0.00 -0.05 0.04 -0.04 1.64 1.59 1n8vA1 LEU 22 HD13 0.02 0.03 -0.06 -0.04 0.93 0.88 1n8vA1 LEU 22 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1n8vA1 LEU 23 H 0.04 0.59 -0.01 -0.55 8.37 8.44 1n8vA1 LEU 23 HA 0.17 -0.03 0.38 -0.75 4.35 4.12 1n8vA1 LEU 23 HB2 0.03 0.21 0.01 -0.04 1.64 1.84 1n8vA1 LEU 23 HB3 0.05 0.03 0.12 -0.04 1.64 1.79 1n8vA1 LEU 23 HG 0.07 -0.04 -0.23 -0.04 1.64 1.40 1n8vA1 LEU 23 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.87 1n8vA1 LEU 23 HD23 0.09 0.01 -0.05 -0.04 0.89 0.90 1n8vA1 VAL 24 H 0.03 0.70 -0.07 -0.55 8.24 8.35 1n8vA1 VAL 24 HA 0.04 -0.01 0.36 -0.75 4.13 3.76 1n8vA1 VAL 24 HB 0.01 0.10 0.13 -0.04 2.12 2.31 1n8vA1 VAL 24 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1n8vA1 VAL 24 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 1n8vA1 ALA 25 H -0.03 0.42 -0.31 -0.55 8.40 7.93 1n8vA1 ALA 25 HA -0.07 0.03 0.42 -0.75 4.34 3.97 1n8vA1 ALA 25 HB3 -0.20 0.04 0.11 -0.04 1.41 1.31 1n8vA1 TYR 26 H 0.01 0.42 -0.16 -0.55 8.29 8.01 1n8vA1 TYR 26 HA -0.03 -0.03 0.52 -0.75 4.56 4.26 1n8vA1 TYR 26 HB2 -0.03 0.18 0.16 -0.04 3.06 3.33 1n8vA1 TYR 26 HB3 -0.04 -0.04 0.01 -0.04 2.98 2.88 1n8vA1 TYR 26 HD2 -0.05 0.05 0.01 -0.04 7.15 7.13 1n8vA1 TYR 26 HE2 -0.08 -0.11 -0.07 -0.04 6.85 6.56 1n8vA1 VAL 27 H 0.11 0.57 -0.05 -0.55 8.24 8.31 1n8vA1 VAL 27 HA 0.07 0.01 0.33 -0.75 4.13 3.79 1n8vA1 VAL 27 HB 0.05 0.04 0.12 -0.04 2.12 2.29 1n8vA1 VAL 27 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 1n8vA1 VAL 27 HG23 0.07 0.04 -0.03 -0.04 0.95 0.99 1n8vA1 ASN 28 H 0.03 0.74 -0.09 -0.55 8.53 8.66 1n8vA1 ASN 28 HA 0.02 0.04 0.33 -0.75 4.76 4.39 1n8vA1 ASN 28 HB2 -0.01 0.10 0.06 -0.04 2.88 3.00 1n8vA1 ASN 28 HB3 0.00 -0.06 -0.17 -0.04 2.79 2.53 1n8vA1 ASN 28 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.89 1n8vA1 ASN 28 HD22 -0.01 -0.03 -0.07 -0.04 7.74 7.59 1n8vA1 CYS 29 H 0.01 0.40 -0.36 -0.55 8.50 8.01 1n8vA1 CYS 29 HA 0.01 0.20 0.36 -0.75 4.58 4.39 1n8vA1 CYS 29 HB2 -0.02 0.14 -0.03 -0.04 2.97 3.02 1n8vA1 CYS 29 HB3 0.03 0.10 0.21 -0.04 2.97 3.26 1n8vA1 VAL 30 H 0.06 0.57 -0.02 -0.55 8.24 8.30 1n8vA1 VAL 30 HA 0.09 0.02 0.45 -0.75 4.13 3.94 1n8vA1 VAL 30 HB 0.05 0.08 0.11 -0.04 2.12 2.32 1n8vA1 VAL 30 HG13 -0.07 -0.01 -0.04 -0.04 0.97 0.81 1n8vA1 VAL 30 HG23 0.00 -0.02 0.03 -0.04 0.95 0.93 1n8vA1 MET 31 H 0.07 0.48 -0.29 -0.55 8.47 8.18 1n8vA1 MET 31 HA 0.11 0.09 0.55 -0.75 4.52 4.51 1n8vA1 MET 31 HB2 0.04 0.01 0.03 -0.04 2.15 2.20 1n8vA1 MET 31 HB3 0.03 -0.03 0.07 -0.04 2.03 2.06 1n8vA1 MET 31 HG2 0.07 0.07 -0.03 -0.04 2.63 2.71 1n8vA1 MET 31 HG3 0.04 -0.09 -0.07 -0.04 2.56 2.40 1n8vA1 MET 31 HE3 0.00 0.02 -0.02 -0.04 2.10 2.06 1n8vA1 GLU 32 H 0.05 0.40 -0.62 -0.55 8.60 7.88 1n8vA1 GLU 32 HA 0.02 0.04 0.34 -0.75 4.29 3.94 1n8vA1 GLU 32 HB2 -0.00 0.14 -0.02 -0.04 2.09 2.16 1n8vA1 GLU 32 HB3 0.00 -0.09 0.18 -0.04 1.99 2.04 1n8vA1 GLU 32 HG2 0.04 0.02 0.02 -0.04 2.34 2.37 1n8vA1 GLU 32 HG3 0.04 0.12 -0.23 -0.04 2.34 2.23 1n8vA1 ARG 33 H 0.01 0.49 0.01 -0.55 8.46 8.43 1n8vA1 ARG 33 HA 0.00 0.15 0.74 -0.75 4.34 4.48 1n8vA1 ARG 33 HB2 0.00 -0.08 0.13 -0.04 1.90 1.92 1n8vA1 ARG 33 HB3 0.00 0.11 -0.14 -0.04 1.80 1.73 1n8vA1 ARG 33 HG2 0.01 0.05 -0.15 -0.04 1.67 1.55 1n8vA1 ARG 33 HG3 0.01 -0.06 -0.18 -0.04 1.67 1.39 1n8vA1 ARG 33 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 1n8vA1 ARG 33 HD3 0.01 0.05 -0.06 -0.04 3.22 3.17 1n8vA1 GLY 34 H 0.00 0.32 0.05 -0.55 8.43 8.26 1n8vA1 GLY 34 HA2 -0.01 0.11 0.61 -0.51 4.01 4.21 1n8vA1 GLY 34 HA3 -0.01 -0.01 0.15 -0.51 4.01 3.63 1n8vA1 LYS 35 H -0.02 0.09 0.09 -0.55 8.42 8.03 1n8vA1 LYS 35 HA -0.02 0.08 0.42 -0.75 4.32 4.05 1n8vA1 LYS 35 HB2 -0.03 -0.03 0.03 -0.04 1.87 1.80 1n8vA1 LYS 35 HB3 -0.03 0.04 0.03 -0.04 1.79 1.79 1n8vA1 LYS 35 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.43 1n8vA1 LYS 35 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 1n8vA1 LYS 35 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1n8vA1 LYS 35 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.61 1n8vA1 LYS 35 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 1n8vA1 LYS 35 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1n8vA1 CYS 36 H -0.02 0.16 0.18 -0.55 8.50 8.28 1n8vA1 CYS 36 HA -0.05 0.16 0.91 -0.75 4.58 4.84 1n8vA1 CYS 36 HB2 -0.01 -0.00 0.07 -0.04 2.97 2.99 1n8vA1 CYS 36 HB3 -0.01 -0.03 -0.06 -0.04 2.97 2.83 1n8vA1 SER 37 H -0.10 0.09 0.15 -0.55 8.46 8.05 1n8vA1 SER 37 HA -0.06 0.23 0.62 -0.75 4.49 4.53 1n8vA1 SER 37 HB2 -0.08 0.05 0.15 -0.04 3.95 4.03 1n8vA1 SER 37 HB3 -0.16 0.12 0.10 -0.04 3.93 3.94 1n8vA1 PRO 38 HA -0.00 0.15 0.46 -0.51 4.44 4.53 1n8vA1 PRO 38 HB2 -0.00 -0.01 0.06 -0.04 2.28 2.29 1n8vA1 PRO 38 HB3 0.09 0.09 0.08 -0.04 2.02 2.24 1n8vA1 PRO 38 HG2 0.03 0.08 0.09 -0.04 2.03 2.19 1n8vA1 PRO 38 HG3 0.02 0.11 0.09 -0.04 2.03 2.21 1n8vA1 PRO 38 HD2 -0.03 0.07 0.22 -0.04 3.68 3.89 1n8vA1 PRO 38 HD3 -0.02 0.21 0.23 -0.04 3.65 4.02 1n8vA1 GLU 39 H -0.22 0.14 -0.13 -0.55 8.60 7.85 1n8vA1 GLU 39 HA -0.86 0.10 0.41 -0.75 4.29 3.19 1n8vA1 GLU 39 HB2 -0.04 -0.02 0.03 -0.04 2.09 2.02 1n8vA1 GLU 39 HB3 -0.31 0.06 -0.01 -0.04 1.99 1.68 1n8vA1 GLU 39 HG2 -0.27 0.06 0.02 -0.04 2.34 2.11 1n8vA1 GLU 39 HG3 -1.50 0.01 -0.00 -0.04 2.34 0.80 1n8vA1 GLY 40 H 0.02 0.02 -0.26 -0.55 8.43 7.66 1n8vA1 GLY 40 HA2 0.14 0.08 0.44 -0.51 4.01 4.15 1n8vA1 GLY 40 HA3 0.10 0.03 0.30 -0.51 4.01 3.93 1n8vA1 LYS 41 H -0.01 0.55 -0.21 -0.55 8.42 8.19 1n8vA1 LYS 41 HA 0.02 0.08 0.42 -0.75 4.32 4.09 1n8vA1 LYS 41 HB2 0.00 0.03 0.02 -0.04 1.87 1.88 1n8vA1 LYS 41 HB3 0.01 0.08 0.09 -0.04 1.79 1.93 1n8vA1 LYS 41 HG2 0.03 -0.01 -0.14 -0.04 1.46 1.30 1n8vA1 LYS 41 HG3 0.01 0.01 0.02 -0.04 1.46 1.47 1n8vA1 LYS 41 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1n8vA1 LYS 41 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 1n8vA1 LYS 41 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1n8vA1 LYS 41 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 1n8vA1 GLU 42 H -0.01 0.42 -0.20 -0.55 8.60 8.27 1n8vA1 GLU 42 HA 0.14 0.05 0.40 -0.75 4.29 4.13 1n8vA1 GLU 42 HB2 0.15 0.07 0.13 -0.04 2.09 2.40 1n8vA1 GLU 42 HB3 0.02 0.05 0.12 -0.04 1.99 2.14 1n8vA1 GLU 42 HG2 0.21 -0.08 -0.03 -0.04 2.34 2.40 1n8vA1 GLU 42 HG3 -0.01 0.00 -0.08 -0.04 2.34 2.21 1n8vA1 LEU 43 H -0.02 0.53 -0.15 -0.55 8.37 8.18 1n8vA1 LEU 43 HA -0.05 -0.00 0.45 -0.75 4.35 4.00 1n8vA1 LEU 43 HB2 -0.08 -0.03 0.08 -0.04 1.64 1.56 1n8vA1 LEU 43 HB3 -0.04 0.10 0.17 -0.04 1.64 1.84 1n8vA1 LEU 43 HG -0.10 0.04 -0.28 -0.04 1.64 1.27 1n8vA1 LEU 43 HD13 -0.10 -0.02 -0.01 -0.04 0.93 0.75 1n8vA1 LEU 43 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.68 1n8vA1 LYS 44 H 0.00 0.65 -0.08 -0.55 8.42 8.44 1n8vA1 LYS 44 HA -0.03 -0.01 0.43 -0.75 4.32 3.96 1n8vA1 LYS 44 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 1n8vA1 LYS 44 HB3 0.02 0.06 0.17 -0.04 1.79 2.01 1n8vA1 LYS 44 HG2 0.07 -0.04 -0.13 -0.04 1.46 1.32 1n8vA1 LYS 44 HG3 0.14 0.07 0.13 -0.04 1.46 1.75 1n8vA1 LYS 44 HD2 0.05 0.00 0.02 -0.04 1.69 1.73 1n8vA1 LYS 44 HD3 0.05 0.16 -0.02 -0.04 1.68 1.83 1n8vA1 LYS 44 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 1n8vA1 LYS 44 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.93 1n8vA1 GLU 45 H 0.01 0.47 -0.33 -0.55 8.60 8.20 1n8vA1 GLU 45 HA -0.08 0.07 0.42 -0.75 4.29 3.94 1n8vA1 GLU 45 HB2 -0.04 0.07 0.11 -0.04 2.09 2.18 1n8vA1 GLU 45 HB3 -0.25 -0.06 0.11 -0.04 1.99 1.75 1n8vA1 GLU 45 HG2 -0.04 -0.03 0.02 -0.04 2.34 2.26 1n8vA1 GLU 45 HG3 -0.01 0.10 0.07 -0.04 2.34 2.47 1n8vA1 HIS 46 H -0.03 0.43 -0.32 -0.55 8.41 7.94 1n8vA1 HIS 46 HA -0.11 0.15 0.95 -0.75 4.63 4.87 1n8vA1 HIS 46 HB2 -0.43 0.09 0.07 -0.04 3.26 2.96 1n8vA1 HIS 46 HB3 -0.96 -0.12 0.10 -0.04 3.20 2.17 1n8vA1 HIS 46 HD2 -0.09 -0.03 -0.00 -0.04 6.97 6.80 1n8vA1 HIS 46 HE1 -0.02 -0.05 -0.02 -0.04 7.75 7.62 1n8vA1 LEU 47 H -0.07 0.45 0.02 -0.55 8.37 8.23 1n8vA1 LEU 47 HA -0.06 -0.01 0.34 -0.75 4.35 3.85 1n8vA1 LEU 47 HB2 -0.25 0.08 0.09 -0.04 1.64 1.52 1n8vA1 LEU 47 HB3 -0.37 0.10 0.16 -0.04 1.64 1.50 1n8vA1 LEU 47 HG -0.44 0.02 -0.18 -0.04 1.64 1.00 1n8vA1 LEU 47 HD13 -0.13 -0.03 -0.00 -0.04 0.93 0.72 1n8vA1 LEU 47 HD23 -0.95 0.01 -0.04 -0.04 0.89 -0.14 1n8vA1 GLN 48 H 0.11 0.25 -0.07 -0.55 8.47 8.21 1n8vA1 GLN 48 HA 0.23 0.14 0.42 -0.75 4.36 4.40 1n8vA1 GLN 48 HB2 0.21 0.08 0.13 -0.04 2.15 2.53 1n8vA1 GLN 48 HB3 0.10 -0.02 0.05 -0.04 2.02 2.10 1n8vA1 GLN 48 HG2 0.07 0.02 0.02 -0.04 2.40 2.47 1n8vA1 GLN 48 HG3 0.10 -0.05 -0.07 -0.04 2.39 2.33 1n8vA1 GLN 48 HE21 0.13 0.41 0.20 -0.04 6.97 7.67 1n8vA1 GLN 48 HE22 0.13 -0.15 0.11 -0.04 7.69 7.74 1n8vA1 ASP 49 H 0.08 0.16 -0.27 -0.55 8.40 7.81 1n8vA1 ASP 49 HA 0.12 0.06 0.40 -0.75 4.63 4.46 1n8vA1 ASP 49 HB2 0.10 0.04 0.09 -0.04 2.71 2.90 1n8vA1 ASP 49 HB3 0.19 0.13 0.10 -0.04 2.70 3.07 1n8vA1 ALA 50 H 0.15 0.53 -0.18 -0.55 8.40 8.35 1n8vA1 ALA 50 HA 0.17 -0.11 0.38 -0.75 4.34 4.02 1n8vA1 ALA 50 HB3 0.14 0.03 0.08 -0.04 1.41 1.62 1n8vA1 ILE 51 H 0.13 0.53 -0.21 -0.55 8.25 8.16 1n8vA1 ILE 51 HA 0.19 -0.03 0.54 -0.75 4.18 4.13 1n8vA1 ILE 51 HB 0.21 0.23 0.23 -0.04 1.89 2.52 1n8vA1 ILE 51 HG12 0.10 0.19 0.07 -0.04 1.49 1.81 1n8vA1 ILE 51 HG13 0.20 0.04 -0.06 -0.04 1.21 1.35 1n8vA1 ILE 51 HG23 0.39 0.02 -0.03 -0.04 0.93 1.26 1n8vA1 ILE 51 HD13 0.16 -0.05 -0.05 -0.04 0.88 0.90 1n8vA1 GLU 52 H 0.18 0.47 -0.09 -0.55 8.60 8.61 1n8vA1 GLU 52 HA 0.20 0.05 0.46 -0.75 4.29 4.26 1n8vA1 GLU 52 HB2 0.12 0.05 0.13 -0.04 2.09 2.36 1n8vA1 GLU 52 HB3 0.11 -0.05 0.11 -0.04 1.99 2.12 1n8vA1 GLU 52 HG2 0.13 0.33 0.11 -0.04 2.34 2.86 1n8vA1 GLU 52 HG3 0.09 -0.06 0.01 -0.04 2.34 2.34 1n8vA1 ASN 53 H 0.18 0.22 -0.33 -0.55 8.53 8.06 1n8vA1 ASN 53 HA 0.17 0.26 0.91 -0.75 4.76 5.35 1n8vA1 ASN 53 HB2 0.07 -0.02 0.17 -0.04 2.88 3.07 1n8vA1 ASN 53 HB3 0.09 0.05 -0.08 -0.04 2.79 2.82 1n8vA1 ASN 53 HD21 0.09 -0.08 -0.12 -0.04 7.03 6.89 1n8vA1 ASN 53 HD22 0.07 0.04 -0.05 -0.04 7.74 7.76 1n8vA1 GLY 54 H 0.28 0.31 -0.12 -0.55 8.43 8.36 1n8vA1 GLY 54 HA2 -0.39 0.04 0.34 -0.51 4.01 3.48 1n8vA1 GLY 54 HA3 0.09 0.05 0.38 -0.51 4.01 4.02 1n8vA1 CYS 55 H -0.01 0.38 0.01 -0.55 8.50 8.34 1n8vA1 CYS 55 HA 0.01 -0.09 0.28 -0.75 4.58 4.03 1n8vA1 CYS 55 HB2 -0.11 0.07 -0.36 -0.04 2.97 2.52 1n8vA1 CYS 55 HB3 -0.05 0.04 0.23 -0.04 2.97 3.15 1n8vA1 LYS 56 H -0.00 0.23 -0.38 -0.55 8.42 7.72 1n8vA1 LYS 56 HA -0.04 0.11 0.31 -0.75 4.32 3.95 1n8vA1 LYS 56 HB2 0.01 0.24 0.12 -0.04 1.87 2.21 1n8vA1 LYS 56 HB3 -0.01 -0.10 0.04 -0.04 1.79 1.67 1n8vA1 LYS 56 HG2 -0.04 -0.02 -0.14 -0.04 1.46 1.22 1n8vA1 LYS 56 HG3 -0.02 -0.00 0.08 -0.04 1.46 1.48 1n8vA1 LYS 56 HD2 0.00 -0.03 0.00 -0.04 1.69 1.62 1n8vA1 LYS 56 HD3 0.02 0.04 0.03 -0.04 1.68 1.73 1n8vA1 LYS 56 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1n8vA1 LYS 56 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1n8vA1 LYS 57 H -0.22 -0.03 -0.37 -0.55 8.42 7.25 1n8vA1 LYS 57 HA -0.24 0.28 0.85 -0.75 4.32 4.45 1n8vA1 LYS 57 HB2 -1.15 -0.05 -0.05 -0.04 1.87 0.57 1n8vA1 LYS 57 HB3 -0.60 -0.04 0.12 -0.04 1.79 1.22 1n8vA1 LYS 57 HG2 -0.14 0.11 -0.07 -0.04 1.46 1.32 1n8vA1 LYS 57 HG3 -0.14 -0.10 -0.23 -0.04 1.46 0.95 1n8vA1 LYS 57 HD2 -0.01 -0.06 -0.09 -0.04 1.69 1.49 1n8vA1 LYS 57 HD3 -0.00 0.05 -0.06 -0.04 1.68 1.63 1n8vA1 LYS 57 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 1n8vA1 LYS 57 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.88 1n8vA1 CYS 58 H -0.18 0.40 -0.29 -0.55 8.50 7.88 1n8vA1 CYS 58 HA -0.01 -0.01 0.62 -0.75 4.58 4.42 1n8vA1 CYS 58 HB2 -0.02 0.22 0.08 -0.04 2.97 3.21 1n8vA1 CYS 58 HB3 0.03 -0.08 -0.01 -0.04 2.97 2.87 1n8vA1 THR 59 H 0.03 0.05 0.15 -0.55 8.28 7.95 1n8vA1 THR 59 HA -0.02 0.24 0.59 -0.75 4.39 4.44 1n8vA1 THR 59 HB -0.00 -0.04 0.18 -0.04 4.32 4.41 1n8vA1 THR 59 HG23 0.00 0.05 0.01 -0.04 1.22 1.24 1n8vA1 GLU 60 H -0.01 0.20 0.17 -0.55 8.60 8.42 1n8vA1 GLU 60 HA -0.01 0.16 0.47 -0.75 4.29 4.16 1n8vA1 GLU 60 HB2 -0.01 -0.04 0.16 -0.04 2.09 2.17 1n8vA1 GLU 60 HB3 -0.01 0.04 0.04 -0.04 1.99 2.03 1n8vA1 GLU 60 HG2 -0.01 0.06 0.06 -0.04 2.34 2.41 1n8vA1 GLU 60 HG3 -0.01 0.02 0.09 -0.04 2.34 2.39 1n8vA1 ASN 61 H -0.00 0.10 -0.09 -0.55 8.53 7.99 1n8vA1 ASN 61 HA 0.00 0.11 0.43 -0.75 4.76 4.54 1n8vA1 ASN 61 HB2 0.00 -0.06 0.09 -0.04 2.88 2.87 1n8vA1 ASN 61 HB3 0.00 0.11 0.03 -0.04 2.79 2.89 1n8vA1 ASN 61 HD21 -0.00 0.04 0.01 -0.04 7.03 7.03 1n8vA1 ASN 61 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 1n8vA1 GLN 62 H 0.01 0.05 -0.35 -0.55 8.47 7.64 1n8vA1 GLN 62 HA 0.01 0.06 0.47 -0.75 4.36 4.14 1n8vA1 GLN 62 HB2 0.04 0.06 0.11 -0.04 2.15 2.32 1n8vA1 GLN 62 HB3 0.05 0.04 -0.01 -0.04 2.02 2.06 1n8vA1 GLN 62 HG2 0.03 0.04 -0.01 -0.04 2.40 2.42 1n8vA1 GLN 62 HG3 0.03 -0.07 -0.01 -0.04 2.39 2.29 1n8vA1 GLN 62 HE21 0.07 0.31 -0.10 -0.04 6.97 7.21 1n8vA1 GLN 62 HE22 0.04 -0.10 -0.00 -0.04 7.69 7.59 1n8vA1 GLU 63 H 0.01 0.50 -0.19 -0.55 8.60 8.37 1n8vA1 GLU 63 HA 0.02 0.03 0.43 -0.75 4.29 4.01 1n8vA1 GLU 63 HB2 0.00 0.08 0.16 -0.04 2.09 2.29 1n8vA1 GLU 63 HB3 0.00 -0.00 -0.01 -0.04 1.99 1.94 1n8vA1 GLU 63 HG2 -0.02 -0.06 0.01 -0.04 2.34 2.23 1n8vA1 GLU 63 HG3 -0.01 0.17 -0.08 -0.04 2.34 2.37 1n8vA1 LYS 64 H 0.02 0.54 -0.08 -0.55 8.42 8.34 1n8vA1 LYS 64 HA 0.07 0.05 0.41 -0.75 4.32 4.10 1n8vA1 LYS 64 HB2 0.02 0.05 0.11 -0.04 1.87 2.00 1n8vA1 LYS 64 HB3 0.01 0.05 0.14 -0.04 1.79 1.96 1n8vA1 LYS 64 HG2 0.03 -0.04 -0.13 -0.04 1.46 1.28 1n8vA1 LYS 64 HG3 0.04 0.01 0.03 -0.04 1.46 1.50 1n8vA1 LYS 64 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1n8vA1 LYS 64 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1n8vA1 LYS 64 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1n8vA1 LYS 64 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1n8vA1 GLY 65 H 0.01 0.61 -0.15 -0.55 8.43 8.34 1n8vA1 GLY 65 HA2 -0.02 -0.03 0.41 -0.51 4.01 3.85 1n8vA1 GLY 65 HA3 -0.03 0.06 0.31 -0.51 4.01 3.84 1n8vA1 ALA 66 H 0.01 0.63 -0.21 -0.55 8.40 8.28 1n8vA1 ALA 66 HA -0.06 -0.03 0.40 -0.75 4.34 3.89 1n8vA1 ALA 66 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1n8vA1 TYR 67 H 0.13 0.51 -0.17 -0.55 8.29 8.22 1n8vA1 TYR 67 HA -0.02 0.01 0.34 -0.75 4.56 4.14 1n8vA1 TYR 67 HB2 0.09 0.03 0.09 -0.04 3.06 3.22 1n8vA1 TYR 67 HB3 0.02 0.08 0.09 -0.04 2.98 3.13 1n8vA1 TYR 67 HD2 0.14 -0.02 -0.05 -0.04 7.15 7.18 1n8vA1 TYR 67 HE2 0.06 0.04 -0.04 -0.04 6.85 6.86 1n8vA1 ARG 68 H -0.02 0.50 -0.14 -0.55 8.46 8.25 1n8vA1 ARG 68 HA -0.22 0.04 0.48 -0.75 4.34 3.88 1n8vA1 ARG 68 HB2 -0.03 0.03 0.10 -0.04 1.90 1.96 1n8vA1 ARG 68 HB3 -0.06 0.09 0.18 -0.04 1.80 1.96 1n8vA1 ARG 68 HG2 -0.06 -0.10 -0.07 -0.04 1.67 1.40 1n8vA1 ARG 68 HG3 -0.10 0.00 -0.30 -0.04 1.67 1.24 1n8vA1 ARG 68 HD2 -0.07 0.03 0.03 -0.04 3.22 3.16 1n8vA1 ARG 68 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 1n8vA1 VAL 69 H -0.12 0.62 -0.13 -0.55 8.24 8.06 1n8vA1 VAL 69 HA -0.09 -0.00 0.38 -0.75 4.13 3.67 1n8vA1 VAL 69 HB -0.10 0.13 0.15 -0.04 2.12 2.26 1n8vA1 VAL 69 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.71 1n8vA1 VAL 69 HG23 -0.11 0.01 0.01 -0.04 0.95 0.81 1n8vA1 ILE 70 H -0.22 0.71 -0.06 -0.55 8.25 8.14 1n8vA1 ILE 70 HA -0.20 -0.04 0.31 -0.75 4.18 3.50 1n8vA1 ILE 70 HB -0.39 0.10 0.13 -0.04 1.89 1.70 1n8vA1 ILE 70 HG12 -0.07 -0.07 -0.02 -0.04 1.49 1.30 1n8vA1 ILE 70 HG13 -0.18 0.04 0.05 -0.04 1.21 1.08 1n8vA1 ILE 70 HG23 -0.82 -0.01 -0.14 -0.04 0.93 -0.08 1n8vA1 ILE 70 HD13 -0.68 -0.02 -0.11 -0.04 0.88 0.03 1n8vA1 GLU 71 H -0.54 0.67 -0.13 -0.55 8.60 8.05 1n8vA1 GLU 71 HA -0.35 0.01 0.37 -0.75 4.29 3.57 1n8vA1 GLU 71 HB2 -1.01 0.05 0.11 -0.04 2.09 1.19 1n8vA1 GLU 71 HB3 -0.43 0.05 0.11 -0.04 1.99 1.68 1n8vA1 GLU 71 HG2 -0.16 -0.06 -0.12 -0.04 2.34 1.96 1n8vA1 GLU 71 HG3 -0.13 0.02 0.08 -0.04 2.34 2.26 1n8vA1 HIS 72 H -0.11 0.50 -0.21 -0.55 8.41 8.05 1n8vA1 HIS 72 HA -0.12 0.02 0.43 -0.75 4.63 4.21 1n8vA1 HIS 72 HB2 -0.11 0.03 0.11 -0.04 3.26 3.26 1n8vA1 HIS 72 HB3 -0.11 0.12 0.15 -0.04 3.20 3.32 1n8vA1 HIS 72 HD2 -0.05 -0.01 -0.00 -0.04 6.97 6.87 1n8vA1 HIS 72 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.61 1n8vA1 LEU 73 H -0.06 0.60 -0.12 -0.55 8.37 8.23 1n8vA1 LEU 73 HA -0.06 -0.05 0.44 -0.75 4.35 3.94 1n8vA1 LEU 73 HB2 -0.01 0.12 0.10 -0.04 1.64 1.81 1n8vA1 LEU 73 HB3 0.17 -0.10 -0.02 -0.04 1.64 1.65 1n8vA1 LEU 73 HG 0.07 0.27 0.03 -0.04 1.64 1.96 1n8vA1 LEU 73 HD13 0.14 -0.02 -0.13 -0.04 0.93 0.88 1n8vA1 LEU 73 HD23 0.14 -0.03 -0.05 -0.04 0.89 0.90 1n8vA1 ILE 74 H -0.39 0.67 -0.08 -0.55 8.25 7.90 1n8vA1 ILE 74 HA -0.35 -0.05 0.33 -0.75 4.18 3.36 1n8vA1 ILE 74 HB -0.43 0.12 0.11 -0.04 1.89 1.66 1n8vA1 ILE 74 HG12 -2.16 -0.08 -0.02 -0.04 1.49 -0.81 1n8vA1 ILE 74 HG13 -1.47 0.07 0.04 -0.04 1.21 -0.19 1n8vA1 ILE 74 HG23 -0.24 -0.01 -0.12 -0.04 0.93 0.52 1n8vA1 ILE 74 HD13 -0.82 -0.02 -0.23 -0.04 0.88 -0.23 1n8vA1 LYS 75 H -0.22 0.48 -0.27 -0.55 8.42 7.86 1n8vA1 LYS 75 HA -0.10 0.09 0.58 -0.75 4.32 4.13 1n8vA1 LYS 75 HB2 -0.17 0.05 0.15 -0.04 1.87 1.85 1n8vA1 LYS 75 HB3 -0.10 -0.07 0.01 -0.04 1.79 1.59 1n8vA1 LYS 75 HG2 -0.08 -0.03 -0.03 -0.04 1.46 1.27 1n8vA1 LYS 75 HG3 -0.13 0.13 0.05 -0.04 1.46 1.46 1n8vA1 LYS 75 HD2 -0.08 -0.04 -0.04 -0.04 1.69 1.49 1n8vA1 LYS 75 HD3 -0.06 -0.07 -0.00 -0.04 1.68 1.51 1n8vA1 LYS 75 HE2 -0.05 0.01 0.05 -0.04 2.99 2.95 1n8vA1 LYS 75 HE3 -0.03 -0.08 0.03 -0.04 2.99 2.87 1n8vA1 ASN 76 H -0.28 0.59 0.02 -0.55 8.53 8.31 1n8vA1 ASN 76 HA -0.12 0.18 0.91 -0.75 4.76 4.98 1n8vA1 ASN 76 HB2 -0.73 0.10 0.05 -0.04 2.88 2.26 1n8vA1 ASN 76 HB3 -0.19 -0.07 0.10 -0.04 2.79 2.59 1n8vA1 ASN 76 HD21 -0.08 -0.01 -0.09 -0.04 7.03 6.80 1n8vA1 ASN 76 HD22 -0.09 0.03 -0.09 -0.04 7.74 7.55 1n8vA1 GLU 77 H -0.11 0.60 0.01 -0.55 8.60 8.56 1n8vA1 GLU 77 HA 0.00 0.13 0.81 -0.75 4.29 4.48 1n8vA1 GLU 77 HB2 0.03 -0.01 0.18 -0.04 2.09 2.25 1n8vA1 GLU 77 HB3 0.05 -0.16 0.18 -0.04 1.99 2.02 1n8vA1 GLU 77 HG2 -0.05 0.03 -0.48 -0.04 2.34 1.79 1n8vA1 GLU 77 HG3 0.11 -0.03 -0.07 -0.04 2.34 2.30 1n8vA1 ILE 78 H 0.02 0.24 -0.10 -0.55 8.25 7.85 1n8vA1 ILE 78 HA 0.16 0.15 0.28 -0.75 4.18 4.01 1n8vA1 ILE 78 HB 0.05 -0.06 0.08 -0.04 1.89 1.92 1n8vA1 ILE 78 HG12 0.04 0.22 0.05 -0.04 1.49 1.76 1n8vA1 ILE 78 HG13 0.00 -0.03 -0.09 -0.04 1.21 1.06 1n8vA1 ILE 78 HG23 0.12 -0.00 -0.10 -0.04 0.93 0.91 1n8vA1 ILE 78 HD13 0.02 0.00 0.02 -0.04 0.88 0.87 1n8vA1 GLU 79 H 0.06 0.12 -0.16 -0.55 8.60 8.07 1n8vA1 GLU 79 HA 0.05 0.09 0.39 -0.75 4.29 4.07 1n8vA1 GLU 79 HB2 0.04 -0.02 0.02 -0.04 2.09 2.08 1n8vA1 GLU 79 HB3 0.03 0.04 -0.01 -0.04 1.99 2.02 1n8vA1 GLU 79 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 1n8vA1 GLU 79 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 1n8vA1 ILE 80 H 0.08 0.16 -0.26 -0.55 8.25 7.68 1n8vA1 ILE 80 HA 0.06 0.06 0.46 -0.75 4.18 4.01 1n8vA1 ILE 80 HB 0.10 0.15 0.14 -0.04 1.89 2.24 1n8vA1 ILE 80 HG12 0.05 0.02 -0.02 -0.04 1.49 1.50 1n8vA1 ILE 80 HG13 0.05 -0.07 -0.01 -0.04 1.21 1.14 1n8vA1 ILE 80 HG23 0.10 -0.00 -0.14 -0.04 0.93 0.84 1n8vA1 ILE 80 HD13 0.06 0.00 -0.02 -0.04 0.88 0.89 1n8vA1 TRP 81 H 0.26 0.59 -0.07 -0.55 7.97 8.20 1n8vA1 TRP 81 HA 0.00 -0.02 0.36 -0.75 4.62 4.20 1n8vA1 TRP 81 HB2 -0.02 -0.06 -0.21 -0.04 3.23 2.91 1n8vA1 TRP 81 HB3 -0.00 0.16 0.03 -0.04 3.23 3.38 1n8vA1 TRP 81 HD1 0.02 0.06 -0.07 -0.04 7.22 7.18 1n8vA1 TRP 81 HE1 0.06 0.01 -0.07 -0.04 10.20 10.16 1n8vA1 TRP 81 HE3 -0.04 -0.01 -0.01 -0.04 7.59 7.49 1n8vA1 TRP 81 HZ2 0.14 0.03 0.02 -0.04 7.44 7.59 1n8vA1 TRP 81 HZ3 -0.12 -0.00 -0.05 -0.04 7.13 6.91 1n8vA1 TRP 81 HH2 0.09 -0.01 -0.08 -0.04 7.19 7.14 1n8vA1 ARG 82 H 0.09 0.63 -0.18 -0.55 8.46 8.45 1n8vA1 ARG 82 HA -0.40 -0.01 0.32 -0.75 4.34 3.49 1n8vA1 ARG 82 HB2 0.01 0.07 0.12 -0.04 1.90 2.06 1n8vA1 ARG 82 HB3 -0.05 -0.03 -0.00 -0.04 1.80 1.68 1n8vA1 ARG 82 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.55 1n8vA1 ARG 82 HG3 0.16 0.12 0.04 -0.04 1.67 1.95 1n8vA1 ARG 82 HD2 0.06 -0.02 -0.08 -0.04 3.22 3.14 1n8vA1 ARG 82 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 1n8vA1 GLU 83 H -0.03 0.47 -0.17 -0.55 8.60 8.32 1n8vA1 GLU 83 HA -0.06 0.06 0.50 -0.75 4.29 4.03 1n8vA1 GLU 83 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 1n8vA1 GLU 83 HB3 -0.01 0.01 0.11 -0.04 1.99 2.06 1n8vA1 GLU 83 HG2 0.02 0.13 0.22 -0.04 2.34 2.67 1n8vA1 GLU 83 HG3 0.02 -0.00 -0.11 -0.04 2.34 2.21 1n8vA1 LEU 84 H -0.06 0.54 -0.16 -0.55 8.37 8.14 1n8vA1 LEU 84 HA 0.08 0.06 0.43 -0.75 4.35 4.17 1n8vA1 LEU 84 HB2 -0.02 0.10 0.13 -0.04 1.64 1.81 1n8vA1 LEU 84 HB3 0.01 -0.07 -0.07 -0.04 1.64 1.48 1n8vA1 LEU 84 HG 0.05 0.05 -0.00 -0.04 1.64 1.70 1n8vA1 LEU 84 HD13 0.09 -0.03 -0.12 -0.04 0.93 0.83 1n8vA1 LEU 84 HD23 0.08 -0.00 -0.06 -0.04 0.89 0.86 1n8vA1 THR 85 H -0.51 0.68 0.00 -0.55 8.28 7.90 1n8vA1 THR 85 HA -0.21 -0.03 0.46 -0.75 4.39 3.86 1n8vA1 THR 85 HB -1.59 0.01 0.07 -0.04 4.32 2.77 1n8vA1 THR 85 HG23 -0.70 0.05 -0.03 -0.04 1.22 0.50 1n8vA1 ALA 86 H -0.20 0.49 -0.30 -0.55 8.40 7.85 1n8vA1 ALA 86 HA -0.09 0.03 0.32 -0.75 4.34 3.86 1n8vA1 ALA 86 HB3 -0.08 0.00 0.08 -0.04 1.41 1.37 1n8vA1 LYS 87 H -0.06 0.40 -0.24 -0.55 8.42 7.97 1n8vA1 LYS 87 HA -0.11 0.06 0.55 -0.75 4.32 4.06 1n8vA1 LYS 87 HB2 -0.09 0.00 0.12 -0.04 1.87 1.86 1n8vA1 LYS 87 HB3 -0.04 0.02 0.18 -0.04 1.79 1.92 1n8vA1 LYS 87 HG2 -0.79 -0.03 -0.25 -0.04 1.46 0.35 1n8vA1 LYS 87 HG3 -0.27 -0.04 0.03 -0.04 1.46 1.14 1n8vA1 LYS 87 HD2 -0.11 0.00 0.02 -0.04 1.69 1.56 1n8vA1 LYS 87 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.57 1n8vA1 LYS 87 HE2 -0.06 0.08 -0.05 -0.04 2.99 2.91 1n8vA1 LYS 87 HE3 -0.56 -0.04 -0.01 -0.04 2.99 2.34 1n8vA1 TYR 88 H 0.11 0.56 0.01 -0.55 8.29 8.42 1n8vA1 TYR 88 HA 0.01 0.14 0.69 -0.75 4.56 4.63 1n8vA1 TYR 88 HB2 -0.01 0.12 0.07 -0.04 3.06 3.19 1n8vA1 TYR 88 HB3 0.03 -0.09 -0.01 -0.04 2.98 2.88 1n8vA1 TYR 88 HD2 -0.00 0.00 0.02 -0.04 7.15 7.12 1n8vA1 TYR 88 HE2 -0.01 0.03 -0.00 -0.04 6.85 6.83 1n8vA1 ASP 89 H 0.04 0.53 -0.23 -0.55 8.40 8.19 1n8vA1 ASP 89 HA 0.11 0.11 0.78 -0.75 4.63 4.88 1n8vA1 ASP 89 HB2 0.20 0.03 -0.09 -0.04 2.71 2.80 1n8vA1 ASP 89 HB3 0.06 0.10 0.23 -0.04 2.70 3.05 1n8vA1 PRO 90 HA -0.03 0.14 0.38 -0.51 4.44 4.42 1n8vA1 PRO 90 HB2 -0.02 -0.04 0.01 -0.04 2.28 2.19 1n8vA1 PRO 90 HB3 -0.04 0.21 0.15 -0.04 2.02 2.31 1n8vA1 PRO 90 HG2 -0.01 -0.09 0.02 -0.04 2.03 1.91 1n8vA1 PRO 90 HG3 -0.02 0.08 0.03 -0.04 2.03 2.07 1n8vA1 PRO 90 HD2 0.03 0.12 -0.20 -0.04 3.68 3.59 1n8vA1 PRO 90 HD3 -0.02 0.33 -0.41 -0.04 3.65 3.52 1n8vA1 THR 91 H -0.00 0.07 -0.28 -0.55 8.28 7.52 1n8vA1 THR 91 HA -0.02 0.23 0.81 -0.75 4.39 4.66 1n8vA1 THR 91 HB -0.03 0.02 0.12 -0.04 4.32 4.40 1n8vA1 THR 91 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.14 1n8vA1 GLY 92 H -0.00 0.52 -0.27 -0.55 8.43 8.13 1n8vA1 GLY 92 HA2 0.03 0.00 0.32 -0.51 4.01 3.85 1n8vA1 GLY 92 HA3 -0.00 0.10 0.29 -0.51 4.01 3.89 1n8vA1 ASN 93 H -0.08 0.10 -0.06 -0.55 8.53 7.95 1n8vA1 ASN 93 HA -0.32 0.14 0.34 -0.75 4.76 4.16 1n8vA1 ASN 93 HB2 -0.57 -0.04 0.09 -0.04 2.88 2.32 1n8vA1 ASN 93 HB3 -1.22 0.05 0.00 -0.04 2.79 1.58 1n8vA1 ASN 93 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.97 1n8vA1 ASN 93 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 1n8vA1 TRP 94 H 0.15 0.02 -0.15 -0.55 7.97 7.44 1n8vA1 TRP 94 HA 0.09 0.27 0.96 -0.75 4.62 5.19 1n8vA1 TRP 94 HB2 0.33 0.02 -0.05 -0.04 3.23 3.49 1n8vA1 TRP 94 HB3 0.31 -0.01 0.06 -0.04 3.23 3.55 1n8vA1 TRP 94 HD1 0.14 -0.02 0.02 -0.04 7.22 7.32 1n8vA1 TRP 94 HE1 0.09 0.59 0.20 -0.04 10.20 11.04 1n8vA1 TRP 94 HE3 -0.07 -0.06 0.00 -0.04 7.59 7.43 1n8vA1 TRP 94 HZ2 0.05 0.02 -0.03 -0.04 7.44 7.44 1n8vA1 TRP 94 HZ3 -0.04 0.00 -0.01 -0.04 7.13 7.04 1n8vA1 TRP 94 HH2 0.01 0.03 -0.02 -0.04 7.19 7.17 1n8vA1 ARG 95 H 0.22 0.14 -0.16 -0.55 8.46 8.11 1n8vA1 ARG 95 HA 0.64 0.07 0.31 -0.75 4.34 4.60 1n8vA1 ARG 95 HB2 0.12 0.03 0.09 -0.04 1.90 2.10 1n8vA1 ARG 95 HB3 0.15 0.05 0.10 -0.04 1.80 2.06 1n8vA1 ARG 95 HG2 0.31 0.01 -0.24 -0.04 1.67 1.70 1n8vA1 ARG 95 HG3 0.42 -0.02 -0.01 -0.04 1.67 2.02 1n8vA1 ARG 95 HD2 -0.07 0.02 -0.05 -0.04 3.22 3.07 1n8vA1 ARG 95 HD3 0.06 0.04 -0.04 -0.04 3.22 3.23 1n8vA1 LYS 96 H 0.16 0.22 -0.10 -0.55 8.42 8.13 1n8vA1 LYS 96 HA 0.17 0.08 0.37 -0.75 4.32 4.19 1n8vA1 LYS 96 HB2 0.08 0.03 0.07 -0.04 1.87 2.01 1n8vA1 LYS 96 HB3 0.07 0.05 0.04 -0.04 1.79 1.91 1n8vA1 LYS 96 HG2 0.06 0.01 -0.15 -0.04 1.46 1.34 1n8vA1 LYS 96 HG3 0.08 -0.02 0.05 -0.04 1.46 1.53 1n8vA1 LYS 96 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 1n8vA1 LYS 96 HD3 0.03 0.02 -0.03 -0.04 1.68 1.67 1n8vA1 LYS 96 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.97 1n8vA1 LYS 96 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1n8vA1 LYS 97 H 0.16 0.11 -0.35 -0.55 8.42 7.78 1n8vA1 LYS 97 HA 0.06 0.06 0.34 -0.75 4.32 4.02 1n8vA1 LYS 97 HB2 0.19 0.06 0.12 -0.04 1.87 2.19 1n8vA1 LYS 97 HB3 0.02 0.01 -0.01 -0.04 1.79 1.77 1n8vA1 LYS 97 HG2 0.04 -0.00 0.03 -0.04 1.46 1.49 1n8vA1 LYS 97 HG3 0.05 -0.03 0.04 -0.04 1.46 1.47 1n8vA1 LYS 97 HD2 0.12 0.09 0.09 -0.04 1.69 1.95 1n8vA1 LYS 97 HD3 0.19 -0.02 0.02 -0.04 1.68 1.84 1n8vA1 LYS 97 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1n8vA1 LYS 97 HE3 -0.05 0.01 0.04 -0.04 2.99 2.95 1n8vA1 TYR 98 H 0.34 0.55 -0.12 -0.55 8.29 8.50 1n8vA1 TYR 98 HA 0.12 0.05 0.47 -0.75 4.56 4.45 1n8vA1 TYR 98 HB2 0.28 0.10 0.10 -0.04 3.06 3.50 1n8vA1 TYR 98 HB3 -0.10 -0.03 -0.07 -0.04 2.98 2.74 1n8vA1 TYR 98 HD2 0.34 0.02 -0.03 -0.04 7.15 7.44 1n8vA1 TYR 98 HE2 0.03 -0.02 -0.06 -0.04 6.85 6.76 1n8vA1 GLU 99 H 0.24 0.55 -0.08 -0.55 8.60 8.77 1n8vA1 GLU 99 HA -0.04 0.02 0.41 -0.75 4.29 3.93 1n8vA1 GLU 99 HB2 0.15 0.05 0.12 -0.04 2.09 2.37 1n8vA1 GLU 99 HB3 0.08 -0.03 -0.00 -0.04 1.99 2.00 1n8vA1 GLU 99 HG2 0.05 -0.03 0.01 -0.04 2.34 2.32 1n8vA1 GLU 99 HG3 0.36 0.09 0.06 -0.04 2.34 2.81 1n8vA1 ASP 100 H 0.09 0.57 -0.21 -0.55 8.40 8.30 1n8vA1 ASP 100 HA 0.04 -0.01 0.37 -0.75 4.63 4.28 1n8vA1 ASP 100 HB2 0.04 0.10 0.13 -0.04 2.71 2.94 1n8vA1 ASP 100 HB3 0.03 -0.03 -0.00 -0.04 2.70 2.65 1n8vA1 ARG 101 H 0.06 0.32 -0.24 -0.55 8.46 8.05 1n8vA1 ARG 101 HA 0.01 0.02 0.38 -0.75 4.34 4.00 1n8vA1 ARG 101 HB2 0.15 0.08 0.17 -0.04 1.90 2.26 1n8vA1 ARG 101 HB3 -0.03 -0.06 -0.02 -0.04 1.80 1.64 1n8vA1 ARG 101 HG2 -0.13 -0.06 0.02 -0.04 1.67 1.45 1n8vA1 ARG 101 HG3 -0.14 -0.06 0.02 -0.04 1.67 1.45 1n8vA1 ARG 101 HD2 -0.01 -0.03 -0.16 -0.04 3.22 2.98 1n8vA1 ARG 101 HD3 0.01 0.48 0.20 -0.04 3.22 3.87 1n8vA1 ALA 102 H 0.10 0.45 -0.16 -0.55 8.40 8.25 1n8vA1 ALA 102 HA 0.09 -0.05 0.38 -0.75 4.34 4.01 1n8vA1 ALA 102 HB3 -0.08 -0.01 0.07 -0.04 1.41 1.35 1n8vA1 LYS 103 H 0.02 0.39 -0.36 -0.55 8.42 7.92 1n8vA1 LYS 103 HA -0.00 0.04 0.27 -0.75 4.32 3.87