============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 7 0.900 107.608 -8.258 11.733 -99.200 -91.000 HIS 8 0.900 103.236 -3.642 6.446 -99.200 -91.000 HIS 18 0.900 122.068 2.673 -1.307 -99.200 -91.000 PHE 23 1.000 129.469 5.575 6.106 -99.200 -91.000 HIS 24 0.900 128.320 -4.272 9.388 -99.200 -91.000 TYR 50 0.840 144.166 2.394 6.043 -99.200 -91.000 TYR 53 0.840 149.750 2.664 2.700 -99.200 -91.000 HIS 59 0.900 151.432 -0.990 -10.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r05A4 MET 1 HA -0.00 -0.01 0.11 -0.75 4.52 3.87 1r05A4 MET 1 HB2 -0.00 0.00 0.06 -0.04 2.15 2.17 1r05A4 MET 1 HB3 -0.00 -0.03 0.15 -0.04 2.03 2.11 1r05A4 MET 1 HG2 -0.00 -0.02 0.01 -0.04 2.63 2.58 1r05A4 MET 1 HG3 -0.00 0.03 0.02 -0.04 2.56 2.57 1r05A4 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1r05A4 ALA 2 H -0.00 0.18 -0.03 -0.55 8.40 8.00 1r05A4 ALA 2 HA -0.01 0.16 0.78 -0.75 4.34 4.51 1r05A4 ALA 2 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 1r05A4 ASP 3 H -0.01 0.17 -0.32 -0.55 8.40 7.70 1r05A4 ASP 3 HA -0.01 0.06 0.51 -0.75 4.63 4.43 1r05A4 ASP 3 HB2 -0.00 0.13 -0.22 -0.04 2.71 2.58 1r05A4 ASP 3 HB3 -0.00 -0.00 0.04 -0.04 2.70 2.69 1r05A4 LYS 4 H -0.03 0.09 -0.04 -0.55 8.42 7.88 1r05A4 LYS 4 HA -0.08 -0.06 0.35 -0.75 4.32 3.77 1r05A4 LYS 4 HB2 -0.03 0.09 -0.70 -0.04 1.87 1.19 1r05A4 LYS 4 HB3 -0.03 0.02 -0.04 -0.04 1.79 1.69 1r05A4 LYS 4 HG2 -0.10 0.03 -0.07 -0.04 1.46 1.28 1r05A4 LYS 4 HG3 -0.22 -0.01 -0.01 -0.04 1.46 1.18 1r05A4 LYS 4 HD2 -0.10 0.01 -0.03 -0.04 1.69 1.53 1r05A4 LYS 4 HD3 -0.06 -0.11 -0.07 -0.04 1.68 1.40 1r05A4 LYS 4 HE2 -0.02 -0.00 -0.08 -0.04 2.99 2.84 1r05A4 LYS 4 HE3 -0.01 0.05 -0.12 -0.04 2.99 2.86 1r05A4 ARG 5 H -0.04 0.06 0.04 -0.55 8.46 7.97 1r05A4 ARG 5 HA -0.00 0.05 0.30 -0.75 4.34 3.94 1r05A4 ARG 5 HB2 -0.00 -0.03 0.21 -0.04 1.90 2.04 1r05A4 ARG 5 HB3 0.01 0.04 0.07 -0.04 1.80 1.89 1r05A4 ARG 5 HG2 -0.01 0.01 -0.00 -0.04 1.67 1.63 1r05A4 ARG 5 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.67 1r05A4 ARG 5 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 1r05A4 ARG 5 HD3 -0.00 0.02 0.00 -0.04 3.22 3.20 1r05A4 ALA 6 H 0.04 0.20 0.07 -0.55 8.40 8.16 1r05A4 ALA 6 HA 0.06 0.12 0.35 -0.75 4.34 4.12 1r05A4 ALA 6 HB3 0.05 0.00 -0.19 -0.04 1.41 1.23 1r05A4 HIS 7 H 0.14 0.13 0.09 -0.55 8.41 8.23 1r05A4 HIS 7 HA 0.03 -0.01 0.33 -0.75 4.63 4.23 1r05A4 HIS 7 HB2 0.03 -0.06 -0.24 -0.04 3.26 2.95 1r05A4 HIS 7 HB3 0.05 0.25 0.28 -0.04 3.20 3.73 1r05A4 HIS 7 HD2 0.01 -0.04 0.02 -0.04 6.97 6.92 1r05A4 HIS 7 HE1 0.01 0.00 0.02 -0.04 7.75 7.74 1r05A4 HIS 8 H 0.12 0.05 -0.17 -0.55 8.41 7.87 1r05A4 HIS 8 HA -0.10 0.16 0.61 -0.75 4.63 4.55 1r05A4 HIS 8 HB2 -0.01 0.07 -0.57 -0.04 3.26 2.71 1r05A4 HIS 8 HB3 -0.01 -0.03 0.03 -0.04 3.20 3.16 1r05A4 HIS 8 HD2 -0.07 0.09 0.06 -0.04 6.97 7.01 1r05A4 HIS 8 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.62 1r05A4 ASN 9 H -0.10 0.10 -0.01 -0.55 8.53 7.97 1r05A4 ASN 9 HA -0.02 0.11 0.59 -0.75 4.76 4.69 1r05A4 ASN 9 HB2 -0.00 -0.06 0.06 -0.04 2.88 2.84 1r05A4 ASN 9 HB3 -0.05 0.08 0.01 -0.04 2.79 2.78 1r05A4 ASN 9 HD21 -0.00 0.00 0.00 -0.04 7.03 6.99 1r05A4 ASN 9 HD22 -0.00 -0.04 0.01 -0.04 7.74 7.67 1r05A4 ALA 10 H -0.03 0.06 0.13 -0.55 8.40 8.02 1r05A4 ALA 10 HA -0.07 0.14 0.57 -0.75 4.34 4.22 1r05A4 ALA 10 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.43 1r05A4 LEU 11 H -0.05 0.11 0.16 -0.55 8.37 8.04 1r05A4 LEU 11 HA -0.04 0.18 0.62 -0.75 4.35 4.35 1r05A4 LEU 11 HB2 -0.03 0.02 0.07 -0.04 1.64 1.65 1r05A4 LEU 11 HB3 -0.06 0.04 0.04 -0.04 1.64 1.62 1r05A4 LEU 11 HG -0.03 -0.14 0.07 -0.04 1.64 1.50 1r05A4 LEU 11 HD13 -0.02 -0.00 -0.23 -0.04 0.93 0.64 1r05A4 LEU 11 HD23 -0.03 0.01 0.02 -0.04 0.89 0.85 1r05A4 GLU 12 H -0.03 -0.05 -0.04 -0.55 8.60 7.94 1r05A4 GLU 12 HA -0.02 0.04 0.51 -0.75 4.29 4.07 1r05A4 GLU 12 HB2 -0.02 -0.08 0.16 -0.04 2.09 2.10 1r05A4 GLU 12 HB3 -0.02 0.11 0.03 -0.04 1.99 2.06 1r05A4 GLU 12 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 1r05A4 GLU 12 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.26 1r05A4 ARG 13 H -0.01 0.10 0.17 -0.55 8.46 8.17 1r05A4 ARG 13 HA -0.00 0.03 0.27 -0.75 4.34 3.89 1r05A4 ARG 13 HB2 0.01 -0.01 0.15 -0.04 1.90 2.01 1r05A4 ARG 13 HB3 -0.01 0.02 -0.09 -0.04 1.80 1.67 1r05A4 ARG 13 HG2 0.13 0.01 0.04 -0.04 1.67 1.81 1r05A4 ARG 13 HG3 0.04 0.00 0.09 -0.04 1.67 1.76 1r05A4 ARG 13 HD2 0.02 0.05 0.06 -0.04 3.22 3.31 1r05A4 ARG 13 HD3 0.05 -0.01 0.04 -0.04 3.22 3.25 1r05A4 LYS 14 H -0.03 0.12 0.14 -0.55 8.42 8.10 1r05A4 LYS 14 HA -0.09 0.23 0.87 -0.75 4.32 4.59 1r05A4 LYS 14 HB2 -0.02 0.05 0.10 -0.04 1.87 1.96 1r05A4 LYS 14 HB3 -0.04 -0.29 0.04 -0.04 1.79 1.46 1r05A4 LYS 14 HG2 -0.03 0.24 -0.17 -0.04 1.46 1.46 1r05A4 LYS 14 HG3 -0.01 0.01 0.00 -0.04 1.46 1.42 1r05A4 LYS 14 HD2 -0.03 -0.21 0.11 -0.04 1.69 1.52 1r05A4 LYS 14 HD3 -0.04 0.11 0.09 -0.04 1.68 1.80 1r05A4 LYS 14 HE2 -0.01 0.03 0.02 -0.04 2.99 2.98 1r05A4 LYS 14 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.95 1r05A4 ARG 15 H -0.13 0.20 0.17 -0.55 8.46 8.15 1r05A4 ARG 15 HA -0.65 0.19 0.70 -0.75 4.34 3.83 1r05A4 ARG 15 HB2 -0.19 0.07 0.02 -0.04 1.90 1.76 1r05A4 ARG 15 HB3 -0.10 0.01 0.09 -0.04 1.80 1.76 1r05A4 ARG 15 HG2 -0.04 -0.02 -0.02 -0.04 1.67 1.56 1r05A4 ARG 15 HG3 -0.07 0.01 0.09 -0.04 1.67 1.66 1r05A4 ARG 15 HD2 -0.01 0.01 0.00 -0.04 3.22 3.19 1r05A4 ARG 15 HD3 -0.04 0.03 0.00 -0.04 3.22 3.17 1r05A4 ARG 16 H -0.05 0.03 0.03 -0.55 8.46 7.92 1r05A4 ARG 16 HA 0.02 0.18 0.58 -0.75 4.34 4.36 1r05A4 ARG 16 HB2 -0.01 0.01 0.15 -0.04 1.90 2.01 1r05A4 ARG 16 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 1r05A4 ARG 16 HG2 0.03 0.02 0.09 -0.04 1.67 1.76 1r05A4 ARG 16 HG3 0.01 0.05 0.04 -0.04 1.67 1.72 1r05A4 ARG 16 HD2 0.03 -0.02 -0.13 -0.04 3.22 3.06 1r05A4 ARG 16 HD3 0.04 -0.01 -0.07 -0.04 3.22 3.14 1r05A4 ASP 17 H 0.02 0.08 -0.10 -0.55 8.40 7.86 1r05A4 ASP 17 HA 0.09 0.12 0.49 -0.75 4.63 4.57 1r05A4 ASP 17 HB2 0.04 0.01 0.01 -0.04 2.71 2.74 1r05A4 ASP 17 HB3 0.06 0.04 0.12 -0.04 2.70 2.88 1r05A4 HIS 18 H 0.13 0.11 -1.23 -0.55 8.41 6.87 1r05A4 HIS 18 HA -0.01 0.10 0.33 -0.75 4.63 4.30 1r05A4 HIS 18 HB2 -0.01 0.20 -0.00 -0.04 3.26 3.41 1r05A4 HIS 18 HB3 -0.04 -0.05 0.06 -0.04 3.20 3.14 1r05A4 HIS 18 HD2 -0.01 -0.06 0.05 -0.04 6.97 6.91 1r05A4 HIS 18 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.67 1r05A4 ILE 19 H 0.06 0.23 -0.05 -0.55 8.25 7.94 1r05A4 ILE 19 HA -0.30 0.05 0.38 -0.75 4.18 3.56 1r05A4 ILE 19 HB -1.37 -0.00 0.02 -0.04 1.89 0.49 1r05A4 ILE 19 HG12 0.10 0.07 0.11 -0.04 1.49 1.73 1r05A4 ILE 19 HG13 0.44 -0.03 0.06 -0.04 1.21 1.64 1r05A4 ILE 19 HG23 -0.20 0.02 0.05 -0.04 0.93 0.76 1r05A4 ILE 19 HD13 0.19 0.02 0.04 -0.04 0.88 1.09 1r05A4 LYS 20 H 0.26 0.15 -0.20 -0.55 8.42 8.06 1r05A4 LYS 20 HA 0.53 0.00 0.31 -0.75 4.32 4.40 1r05A4 LYS 20 HB2 0.14 0.14 0.03 -0.04 1.87 2.13 1r05A4 LYS 20 HB3 0.13 0.05 0.01 -0.04 1.79 1.94 1r05A4 LYS 20 HG2 0.30 -0.07 0.09 -0.04 1.46 1.75 1r05A4 LYS 20 HG3 0.13 0.01 0.05 -0.04 1.46 1.61 1r05A4 LYS 20 HD2 0.09 -0.00 0.05 -0.04 1.69 1.79 1r05A4 LYS 20 HD3 0.05 0.02 0.04 -0.04 1.68 1.75 1r05A4 LYS 20 HE2 0.06 -0.02 0.01 -0.04 2.99 3.01 1r05A4 LYS 20 HE3 0.04 0.03 0.01 -0.04 2.99 3.03 1r05A4 ASP 21 H 0.10 0.41 -0.44 -0.55 8.40 7.92 1r05A4 ASP 21 HA 0.10 -0.01 0.41 -0.75 4.63 4.37 1r05A4 ASP 21 HB2 0.04 0.33 0.28 -0.04 2.71 3.32 1r05A4 ASP 21 HB3 0.03 -0.04 0.08 -0.04 2.70 2.74 1r05A4 SER 22 H -0.04 0.37 0.14 -0.55 8.46 8.38 1r05A4 SER 22 HA -0.03 -0.00 0.41 -0.75 4.49 4.12 1r05A4 SER 22 HB2 -0.13 -0.00 0.13 -0.04 3.95 3.90 1r05A4 SER 22 HB3 -0.22 0.04 0.27 -0.04 3.93 3.99 1r05A4 PHE 23 H -0.06 1.05 -0.22 -0.55 8.34 8.55 1r05A4 PHE 23 HA -0.00 -0.12 0.27 -0.75 4.62 4.01 1r05A4 PHE 23 HB2 0.04 0.10 0.01 -0.04 3.15 3.26 1r05A4 PHE 23 HB3 0.03 0.01 -0.03 -0.04 3.06 3.03 1r05A4 PHE 23 HD2 0.01 -0.06 -0.11 -0.04 7.28 7.08 1r05A4 PHE 23 HE2 0.00 -0.10 -0.01 -0.04 7.38 7.24 1r05A4 PHE 23 HZ 0.00 -0.05 -0.06 -0.04 7.32 7.17 1r05A4 HIS 24 H 0.29 0.94 -0.06 -0.55 8.41 9.04 1r05A4 HIS 24 HA 0.06 -0.06 0.35 -0.75 4.63 4.23 1r05A4 HIS 24 HB2 0.05 -0.07 0.15 -0.04 3.26 3.35 1r05A4 HIS 24 HB3 0.05 0.40 0.29 -0.04 3.20 3.89 1r05A4 HIS 24 HD2 0.02 -0.04 0.02 -0.04 6.97 6.93 1r05A4 HIS 24 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 1r05A4 SER 25 H -0.01 0.44 -0.23 -0.55 8.46 8.11 1r05A4 SER 25 HA -0.34 0.01 0.44 -0.75 4.49 3.84 1r05A4 SER 25 HB2 -0.05 0.07 0.25 -0.04 3.95 4.18 1r05A4 SER 25 HB3 -0.06 -0.05 0.10 -0.04 3.93 3.88 1r05A4 LEU 26 H 0.01 0.67 0.07 -0.55 8.37 8.57 1r05A4 LEU 26 HA -0.00 -0.02 0.37 -0.75 4.35 3.95 1r05A4 LEU 26 HB2 0.15 0.12 0.21 -0.04 1.64 2.09 1r05A4 LEU 26 HB3 0.10 -0.17 -0.00 -0.04 1.64 1.53 1r05A4 LEU 26 HG -0.01 0.03 -0.00 -0.04 1.64 1.62 1r05A4 LEU 26 HD13 -0.06 -0.02 -0.19 -0.04 0.93 0.62 1r05A4 LEU 26 HD23 0.03 -0.04 -0.08 -0.04 0.89 0.76 1r05A4 ARG 27 H 0.03 0.94 -0.29 -0.55 8.46 8.59 1r05A4 ARG 27 HA 0.00 -0.10 0.28 -0.75 4.34 3.77 1r05A4 ARG 27 HB2 0.05 -0.04 0.05 -0.04 1.90 1.92 1r05A4 ARG 27 HB3 -0.00 0.25 0.10 -0.04 1.80 2.10 1r05A4 ARG 27 HG2 0.05 -0.00 0.00 -0.04 1.67 1.68 1r05A4 ARG 27 HG3 0.01 -0.06 0.05 -0.04 1.67 1.63 1r05A4 ARG 27 HD2 -0.01 -0.07 0.02 -0.04 3.22 3.12 1r05A4 ARG 27 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.13 1r05A4 ASP 28 H -0.08 0.51 -0.47 -0.55 8.40 7.81 1r05A4 ASP 28 HA -0.03 -0.04 0.35 -0.75 4.63 4.16 1r05A4 ASP 28 HB2 -0.14 -0.06 0.17 -0.04 2.71 2.65 1r05A4 ASP 28 HB3 -0.07 0.16 0.15 -0.04 2.70 2.90 1r05A4 SER 29 H -0.02 0.42 -0.36 -0.55 8.46 7.96 1r05A4 SER 29 HA 0.03 -0.01 0.42 -0.75 4.49 4.17 1r05A4 SER 29 HB2 -0.02 0.05 0.30 -0.04 3.95 4.23 1r05A4 SER 29 HB3 0.02 -0.09 0.08 -0.04 3.93 3.90 1r05A4 VAL 30 H -0.04 0.15 0.01 -0.55 8.24 7.81 1r05A4 VAL 30 HA 0.00 0.27 0.82 -0.75 4.13 4.46 1r05A4 VAL 30 HB -0.09 -0.15 0.13 -0.04 2.12 1.97 1r05A4 VAL 30 HG13 -0.07 0.04 -0.21 -0.04 0.97 0.69 1r05A4 VAL 30 HG23 -0.28 -0.04 -0.09 -0.04 0.95 0.49 1r05A4 PRO 31 HA -0.00 0.17 0.45 -0.51 4.44 4.55 1r05A4 PRO 31 HB2 0.01 -0.02 0.05 -0.04 2.28 2.27 1r05A4 PRO 31 HB3 0.01 0.10 0.09 -0.04 2.02 2.18 1r05A4 PRO 31 HG2 0.01 -0.06 0.14 -0.04 2.03 2.08 1r05A4 PRO 31 HG3 0.02 0.07 0.10 -0.04 2.03 2.17 1r05A4 PRO 31 HD2 0.02 0.02 0.23 -0.04 3.68 3.91 1r05A4 PRO 31 HD3 0.02 0.45 0.03 -0.04 3.65 4.10 1r05A4 SER 32 H -0.01 0.24 0.25 -0.55 8.46 8.39 1r05A4 SER 32 HA -0.02 0.05 0.34 -0.75 4.49 4.11 1r05A4 SER 32 HB2 -0.00 0.07 -0.73 -0.04 3.95 3.24 1r05A4 SER 32 HB3 -0.01 -0.06 0.17 -0.04 3.93 3.99 1r05A4 LEU 33 H -0.03 0.42 -0.98 -0.55 8.37 7.24 1r05A4 LEU 33 HA -0.06 -0.00 0.15 -0.75 4.35 3.68 1r05A4 LEU 33 HB2 -0.04 0.12 -0.82 -0.04 1.64 0.86 1r05A4 LEU 33 HB3 -0.03 -0.15 0.18 -0.04 1.64 1.60 1r05A4 LEU 33 HG -0.05 -0.14 -0.03 -0.04 1.64 1.38 1r05A4 LEU 33 HD13 -0.09 -0.02 0.09 -0.04 0.93 0.87 1r05A4 LEU 33 HD23 -0.05 -0.02 -0.36 -0.04 0.89 0.41 1r05A4 GLN 34 H -0.01 0.32 -0.91 -0.55 8.47 7.32 1r05A4 GLN 34 HA 0.00 0.04 0.22 -0.75 4.36 3.87 1r05A4 GLN 34 HB2 0.01 -0.04 -0.30 -0.04 2.15 1.78 1r05A4 GLN 34 HB3 0.02 0.07 0.01 -0.04 2.02 2.08 1r05A4 GLN 34 HG2 0.01 -0.00 0.09 -0.04 2.40 2.46 1r05A4 GLN 34 HG3 0.02 0.02 0.03 -0.04 2.39 2.42 1r05A4 GLN 34 HE21 0.02 0.00 0.02 -0.04 6.97 6.98 1r05A4 GLN 34 HE22 0.03 -0.02 0.02 -0.04 7.69 7.68 1r05A4 GLY 35 H -0.01 0.26 -0.49 -0.55 8.43 7.64 1r05A4 GLY 35 HA2 -0.00 -0.02 0.25 -0.51 4.01 3.72 1r05A4 GLY 35 HA3 -0.00 0.16 0.67 -0.51 4.01 4.33 1r05A4 GLU 36 H -0.02 0.35 -0.13 -0.55 8.60 8.25 1r05A4 GLU 36 HA -0.02 0.03 0.46 -0.75 4.29 4.02 1r05A4 GLU 36 HB2 -0.04 0.11 0.17 -0.04 2.09 2.29 1r05A4 GLU 36 HB3 -0.03 -0.21 0.02 -0.04 1.99 1.74 1r05A4 GLU 36 HG2 -0.02 0.09 -0.00 -0.04 2.34 2.37 1r05A4 GLU 36 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.25 1r05A4 LYS 37 H -0.02 0.12 0.17 -0.55 8.42 8.15 1r05A4 LYS 37 HA -0.02 0.12 0.30 -0.75 4.32 3.97 1r05A4 LYS 37 HB2 -0.02 -0.12 0.05 -0.04 1.87 1.73 1r05A4 LYS 37 HB3 -0.02 0.03 -0.01 -0.04 1.79 1.76 1r05A4 LYS 37 HG2 -0.01 0.00 0.12 -0.04 1.46 1.53 1r05A4 LYS 37 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1r05A4 LYS 37 HD2 -0.01 0.02 0.06 -0.04 1.69 1.71 1r05A4 LYS 37 HD3 -0.01 0.09 -0.00 -0.04 1.68 1.71 1r05A4 LYS 37 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 1r05A4 LYS 37 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1r05A4 ALA 38 H -0.03 -0.13 -0.80 -0.55 8.40 6.89 1r05A4 ALA 38 HA -0.05 -0.22 0.25 -0.75 4.34 3.57 1r05A4 ALA 38 HB3 -0.05 0.07 -0.26 -0.04 1.41 1.13 1r05A4 SER 39 H -0.06 -0.10 -0.10 -0.55 8.46 7.66 1r05A4 SER 39 HA -0.06 0.37 0.87 -0.75 4.49 4.91 1r05A4 SER 39 HB2 -0.04 0.04 0.05 -0.04 3.95 3.96 1r05A4 SER 39 HB3 -0.03 0.14 -0.07 -0.04 3.93 3.93 1r05A4 ARG 40 H -0.07 0.02 0.12 -0.55 8.46 7.98 1r05A4 ARG 40 HA -0.21 0.30 0.87 -0.75 4.34 4.55 1r05A4 ARG 40 HB2 -0.04 -0.02 0.14 -0.04 1.90 1.94 1r05A4 ARG 40 HB3 -0.03 0.02 0.05 -0.04 1.80 1.80 1r05A4 ARG 40 HG2 -0.06 0.08 -0.04 -0.04 1.67 1.61 1r05A4 ARG 40 HG3 -0.02 0.04 0.01 -0.04 1.67 1.66 1r05A4 ARG 40 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 1r05A4 ARG 40 HD3 -0.13 -0.06 0.07 -0.04 3.22 3.06 1r05A4 ALA 41 H -0.05 0.10 0.10 -0.55 8.40 8.01 1r05A4 ALA 41 HA 0.13 0.21 0.62 -0.75 4.34 4.54 1r05A4 ALA 41 HB3 0.07 0.03 0.15 -0.04 1.41 1.62 1r05A4 GLN 42 H -0.18 0.32 -1.12 -0.55 8.47 6.94 1r05A4 GLN 42 HA -0.05 -0.07 0.28 -0.75 4.36 3.76 1r05A4 GLN 42 HB2 -0.11 -0.04 -0.04 -0.04 2.15 1.92 1r05A4 GLN 42 HB3 -0.07 0.15 -0.09 -0.04 2.02 1.97 1r05A4 GLN 42 HG2 -0.10 0.37 -0.65 -0.04 2.40 1.97 1r05A4 GLN 42 HG3 -0.12 -0.45 -0.66 -0.04 2.39 1.11 1r05A4 GLN 42 HE21 -0.16 -0.02 -0.10 -0.04 6.97 6.66 1r05A4 GLN 42 HE22 -0.36 0.01 -0.05 -0.04 7.69 7.24 1r05A4 ILE 43 H -0.01 0.18 -0.19 -0.55 8.25 7.69 1r05A4 ILE 43 HA -0.04 0.11 0.44 -0.75 4.18 3.94 1r05A4 ILE 43 HB 0.14 -0.00 -0.07 -0.04 1.89 1.92 1r05A4 ILE 43 HG12 0.02 0.21 -0.51 -0.04 1.49 1.17 1r05A4 ILE 43 HG13 -0.01 -0.09 -0.10 -0.04 1.21 0.97 1r05A4 ILE 43 HG23 -0.02 0.03 0.05 -0.04 0.93 0.95 1r05A4 ILE 43 HD13 0.15 0.02 -0.07 -0.04 0.88 0.95 1r05A4 LEU 44 H 0.12 -0.02 -0.63 -0.55 8.37 7.29 1r05A4 LEU 44 HA 0.06 0.04 0.36 -0.75 4.35 4.05 1r05A4 LEU 44 HB2 0.09 0.04 0.22 -0.04 1.64 1.95 1r05A4 LEU 44 HB3 0.08 0.04 0.05 -0.04 1.64 1.78 1r05A4 LEU 44 HG 0.42 -0.16 0.08 -0.04 1.64 1.93 1r05A4 LEU 44 HD13 0.22 0.02 0.01 -0.04 0.93 1.14 1r05A4 LEU 44 HD23 0.15 -0.02 -0.11 -0.04 0.89 0.87 1r05A4 ASP 45 H 0.02 0.64 -0.03 -0.55 8.40 8.48 1r05A4 ASP 45 HA 0.01 0.01 0.34 -0.75 4.63 4.23 1r05A4 ASP 45 HB2 -0.00 -0.07 0.11 -0.04 2.71 2.71 1r05A4 ASP 45 HB3 -0.02 0.11 0.18 -0.04 2.70 2.93 1r05A4 LYS 46 H -0.06 0.29 -0.20 -0.55 8.42 7.89 1r05A4 LYS 46 HA -0.13 0.04 0.40 -0.75 4.32 3.87 1r05A4 LYS 46 HB2 -0.14 0.05 0.19 -0.04 1.87 1.92 1r05A4 LYS 46 HB3 -0.30 -0.02 0.14 -0.04 1.79 1.58 1r05A4 LYS 46 HG2 -0.31 0.03 0.00 -0.04 1.46 1.14 1r05A4 LYS 46 HG3 -0.80 -0.01 -0.04 -0.04 1.46 0.58 1r05A4 LYS 46 HD2 -0.10 -0.11 -0.01 -0.04 1.69 1.43 1r05A4 LYS 46 HD3 -0.09 0.12 0.03 -0.04 1.68 1.70 1r05A4 LYS 46 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.88 1r05A4 LYS 46 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 1r05A4 ALA 47 H -0.10 0.67 0.14 -0.55 8.40 8.56 1r05A4 ALA 47 HA -0.01 -0.04 0.36 -0.75 4.34 3.89 1r05A4 ALA 47 HB3 0.01 -0.05 0.11 -0.04 1.41 1.44 1r05A4 THR 48 H 0.02 0.73 -0.18 -0.55 8.28 8.29 1r05A4 THR 48 HA 0.05 -0.06 0.42 -0.75 4.39 4.05 1r05A4 THR 48 HB 0.04 0.07 0.14 -0.04 4.32 4.52 1r05A4 THR 48 HG23 0.03 -0.03 0.03 -0.04 1.22 1.20 1r05A4 GLU 49 H 0.06 0.51 0.04 -0.55 8.60 8.66 1r05A4 GLU 49 HA 0.12 -0.05 0.44 -0.75 4.29 4.05 1r05A4 GLU 49 HB2 0.11 -0.07 0.14 -0.04 2.09 2.22 1r05A4 GLU 49 HB3 0.07 0.07 0.22 -0.04 1.99 2.31 1r05A4 GLU 49 HG2 0.05 -0.08 0.13 -0.04 2.34 2.39 1r05A4 GLU 49 HG3 0.29 0.18 0.01 -0.04 2.34 2.78 1r05A4 TYR 50 H 0.27 0.56 -0.42 -0.55 8.29 8.15 1r05A4 TYR 50 HA 0.26 0.01 0.50 -0.75 4.56 4.57 1r05A4 TYR 50 HB2 0.06 0.13 0.09 -0.04 3.06 3.29 1r05A4 TYR 50 HB3 0.05 -0.04 -0.03 -0.04 2.98 2.92 1r05A4 TYR 50 HD2 0.08 -0.03 -0.19 -0.04 7.15 6.97 1r05A4 TYR 50 HE2 0.04 0.03 -0.07 -0.04 6.85 6.80 1r05A4 ILE 51 H 0.17 0.75 0.14 -0.55 8.25 8.76 1r05A4 ILE 51 HA 0.02 -0.04 0.37 -0.75 4.18 3.79 1r05A4 ILE 51 HB 0.05 0.08 0.24 -0.04 1.89 2.22 1r05A4 ILE 51 HG12 0.03 -0.04 0.04 -0.04 1.49 1.48 1r05A4 ILE 51 HG13 0.08 0.02 0.13 -0.04 1.21 1.40 1r05A4 ILE 51 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 1r05A4 ILE 51 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.73 1r05A4 GLN 52 H 0.07 0.45 -0.10 -0.55 8.47 8.35 1r05A4 GLN 52 HA 0.02 -0.01 0.35 -0.75 4.36 3.96 1r05A4 GLN 52 HB2 0.07 0.21 0.17 -0.04 2.15 2.56 1r05A4 GLN 52 HB3 0.08 0.00 0.06 -0.04 2.02 2.12 1r05A4 GLN 52 HG2 0.04 -0.01 0.02 -0.04 2.40 2.41 1r05A4 GLN 52 HG3 0.03 -0.02 0.03 -0.04 2.39 2.39 1r05A4 GLN 52 HE21 0.04 0.04 0.02 -0.04 6.97 7.03 1r05A4 GLN 52 HE22 0.02 -0.04 0.02 -0.04 7.69 7.65 1r05A4 TYR 53 H 0.19 0.33 -0.10 -0.55 8.29 8.15 1r05A4 TYR 53 HA -0.00 -0.06 0.37 -0.75 4.56 4.12 1r05A4 TYR 53 HB2 0.00 -0.06 0.17 -0.04 3.06 3.13 1r05A4 TYR 53 HB3 0.01 0.41 0.33 -0.04 2.98 3.69 1r05A4 TYR 53 HD2 -0.14 -0.02 0.04 -0.04 7.15 7.00 1r05A4 TYR 53 HE2 -0.21 -0.02 -0.02 -0.04 6.85 6.56 1r05A4 MET 54 H -0.39 0.57 -0.03 -0.55 8.47 8.06 1r05A4 MET 54 HA -0.91 -0.07 0.35 -0.75 4.52 3.13 1r05A4 MET 54 HB2 -0.19 0.14 0.20 -0.04 2.15 2.27 1r05A4 MET 54 HB3 -0.24 -0.08 0.04 -0.04 2.03 1.71 1r05A4 MET 54 HG2 -0.58 -0.07 0.06 -0.04 2.63 2.00 1r05A4 MET 54 HG3 -0.40 0.11 0.17 -0.04 2.56 2.40 1r05A4 MET 54 HE3 -0.22 -0.00 -0.02 -0.04 2.10 1.82 1r05A4 ARG 55 H -0.13 0.46 0.06 -0.55 8.46 8.30 1r05A4 ARG 55 HA -0.07 -0.09 0.37 -0.75 4.34 3.80 1r05A4 ARG 55 HB2 -0.05 0.19 0.22 -0.04 1.90 2.21 1r05A4 ARG 55 HB3 -0.04 0.02 0.10 -0.04 1.80 1.83 1r05A4 ARG 55 HG2 -0.07 -0.03 -0.01 -0.04 1.67 1.52 1r05A4 ARG 55 HG3 -0.05 -0.06 0.09 -0.04 1.67 1.61 1r05A4 ARG 55 HD2 -0.04 -0.04 0.02 -0.04 3.22 3.12 1r05A4 ARG 55 HD3 -0.03 0.03 0.02 -0.04 3.22 3.20 1r05A4 ARG 56 H -0.06 0.64 -0.25 -0.55 8.46 8.25 1r05A4 ARG 56 HA 0.00 -0.08 0.40 -0.75 4.34 3.91 1r05A4 ARG 56 HB2 0.01 0.37 0.28 -0.04 1.90 2.53 1r05A4 ARG 56 HB3 0.04 -0.09 0.14 -0.04 1.80 1.84 1r05A4 ARG 56 HG2 0.01 -0.06 0.07 -0.04 1.67 1.65 1r05A4 ARG 56 HG3 0.03 0.01 -0.00 -0.04 1.67 1.66 1r05A4 ARG 56 HD2 0.04 -0.02 -0.00 -0.04 3.22 3.20 1r05A4 ARG 56 HD3 0.03 -0.03 0.01 -0.04 3.22 3.18 1r05A4 LYS 57 H -0.04 0.48 0.16 -0.55 8.42 8.47 1r05A4 LYS 57 HA 0.02 -0.08 0.40 -0.75 4.32 3.90 1r05A4 LYS 57 HB2 -0.11 0.19 0.20 -0.04 1.87 2.11 1r05A4 LYS 57 HB3 -0.04 -0.03 -0.01 -0.04 1.79 1.67 1r05A4 LYS 57 HG2 0.09 -0.01 0.03 -0.04 1.46 1.53 1r05A4 LYS 57 HG3 0.05 -0.05 0.08 -0.04 1.46 1.50 1r05A4 LYS 57 HD2 0.15 -0.01 0.08 -0.04 1.69 1.87 1r05A4 LYS 57 HD3 0.41 0.03 0.02 -0.04 1.68 2.11 1r05A4 LYS 57 HE2 0.15 0.00 0.01 -0.04 2.99 3.11 1r05A4 LYS 57 HE3 0.09 -0.02 0.02 -0.04 2.99 3.03 1r05A4 VAL 58 H -0.10 0.79 -0.17 -0.55 8.24 8.21 1r05A4 VAL 58 HA -0.04 -0.08 0.33 -0.75 4.13 3.58 1r05A4 VAL 58 HB -0.03 0.28 0.18 -0.04 2.12 2.51 1r05A4 VAL 58 HG13 0.01 -0.04 -0.08 -0.04 0.97 0.82 1r05A4 VAL 58 HG23 -0.11 -0.02 -0.11 -0.04 0.95 0.67 1r05A4 HIS 59 H 0.10 0.61 -0.03 -0.55 8.41 8.55 1r05A4 HIS 59 HA -0.02 -0.05 0.43 -0.75 4.63 4.23 1r05A4 HIS 59 HB2 -0.02 0.14 0.23 -0.04 3.26 3.56 1r05A4 HIS 59 HB3 -0.02 -0.03 0.19 -0.04 3.20 3.30 1r05A4 HIS 59 HD2 -0.01 -0.00 -0.01 -0.04 6.97 6.90 1r05A4 HIS 59 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.69 1r05A4 THR 60 H 0.09 0.43 0.05 -0.55 8.28 8.30 1r05A4 THR 60 HA -0.03 -0.04 0.38 -0.75 4.39 3.95 1r05A4 THR 60 HB 0.02 0.04 0.18 -0.04 4.32 4.51 1r05A4 THR 60 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 1r05A4 LEU 61 H -0.00 0.96 -0.01 -0.55 8.37 8.77 1r05A4 LEU 61 HA -0.01 -0.06 0.36 -0.75 4.35 3.88 1r05A4 LEU 61 HB2 -0.02 0.32 0.11 -0.04 1.64 2.01 1r05A4 LEU 61 HB3 -0.02 -0.07 0.01 -0.04 1.64 1.52 1r05A4 LEU 61 HG 0.00 -0.02 0.04 -0.04 1.64 1.62 1r05A4 LEU 61 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 1r05A4 LEU 61 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1r05A4 GLN 62 H -0.03 0.60 0.05 -0.55 8.47 8.53 1r05A4 GLN 62 HA -0.03 -0.06 0.40 -0.75 4.36 3.91 1r05A4 GLN 62 HB2 -0.04 0.08 0.21 -0.04 2.15 2.37 1r05A4 GLN 62 HB3 -0.10 0.11 0.23 -0.04 2.02 2.21 1r05A4 GLN 62 HG2 -0.07 -0.01 -0.03 -0.04 2.40 2.26 1r05A4 GLN 62 HG3 -0.04 -0.10 0.00 -0.04 2.39 2.20 1r05A4 GLN 62 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 1r05A4 GLN 62 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1r05A4 GLN 63 H -0.12 0.56 -0.10 -0.55 8.47 8.27 1r05A4 GLN 63 HA -0.08 -0.08 0.40 -0.75 4.36 3.85 1r05A4 GLN 63 HB2 -0.12 0.24 0.22 -0.04 2.15 2.46 1r05A4 GLN 63 HB3 -0.06 -0.01 0.04 -0.04 2.02 1.95 1r05A4 GLN 63 HG2 -0.08 -0.02 0.04 -0.04 2.40 2.30 1r05A4 GLN 63 HG3 -0.08 -0.07 0.12 -0.04 2.39 2.31 1r05A4 GLN 63 HE21 -0.57 -0.03 -0.01 -0.04 6.97 6.32 1r05A4 GLN 63 HE22 -0.17 -0.02 -0.01 -0.04 7.69 7.44 1r05A4 ASP 64 H -0.04 0.66 -0.26 -0.55 8.40 8.21 1r05A4 ASP 64 HA -0.02 -0.04 0.52 -0.75 4.63 4.34 1r05A4 ASP 64 HB2 -0.02 0.16 0.23 -0.04 2.71 3.03 1r05A4 ASP 64 HB3 -0.01 -0.02 0.05 -0.04 2.70 2.67 1r05A4 ILE 65 H -0.03 0.63 0.03 -0.55 8.25 8.33 1r05A4 ILE 65 HA -0.01 -0.01 0.52 -0.75 4.18 3.93 1r05A4 ILE 65 HB -0.02 0.03 0.11 -0.04 1.89 1.96 1r05A4 ILE 65 HG12 -0.02 -0.05 -0.04 -0.04 1.49 1.34 1r05A4 ILE 65 HG13 -0.03 0.21 0.09 -0.04 1.21 1.44 1r05A4 ILE 65 HG23 -0.01 -0.03 0.05 -0.04 0.93 0.90 1r05A4 ILE 65 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.75 1r05A4 ASP 66 H -0.03 0.56 -0.12 -0.55 8.40 8.27 1r05A4 ASP 66 HA -0.02 0.02 0.43 -0.75 4.63 4.31 1r05A4 ASP 66 HB2 -0.04 0.08 0.11 -0.04 2.71 2.83 1r05A4 ASP 66 HB3 -0.03 0.03 0.08 -0.04 2.70 2.74 1r05A4 ASP 67 H -0.02 0.50 0.02 -0.55 8.40 8.35 1r05A4 ASP 67 HA -0.01 -0.00 0.36 -0.75 4.63 4.22 1r05A4 ASP 67 HB2 -0.02 0.11 0.17 -0.04 2.71 2.93 1r05A4 ASP 67 HB3 -0.01 -0.05 0.06 -0.04 2.70 2.66 1r05A4 LEU 68 H -0.01 0.32 -0.59 -0.55 8.37 7.54 1r05A4 LEU 68 HA -0.01 -0.02 0.48 -0.75 4.35 4.05 1r05A4 LEU 68 HB2 -0.01 0.22 0.24 -0.04 1.64 2.06 1r05A4 LEU 68 HB3 -0.01 -0.04 0.09 -0.04 1.64 1.65 1r05A4 LEU 68 HG -0.01 -0.01 0.05 -0.04 1.64 1.63 1r05A4 LEU 68 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.90 1r05A4 LEU 68 HD23 -0.01 -0.00 0.05 -0.04 0.89 0.89 1r05A4 LYS 69 H -0.01 0.52 0.11 -0.55 8.42 8.48 1r05A4 LYS 69 HA -0.01 -0.05 0.32 -0.75 4.32 3.83 1r05A4 LYS 69 HB2 -0.01 0.22 0.25 -0.04 1.87 2.29 1r05A4 LYS 69 HB3 -0.01 0.02 -0.00 -0.04 1.79 1.76 1r05A4 LYS 69 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1r05A4 LYS 69 HG3 -0.01 -0.04 0.09 -0.04 1.46 1.46 1r05A4 LYS 69 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1r05A4 LYS 69 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1r05A4 LYS 69 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1r05A4 LYS 69 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.95 1r05A4 ARG 70 H -0.01 0.36 -0.86 -0.55 8.46 7.39 1r05A4 ARG 70 HA -0.01 -0.00 0.44 -0.75 4.34 4.02 1r05A4 ARG 70 HB2 -0.01 0.15 0.06 -0.04 1.90 2.06 1r05A4 ARG 70 HB3 -0.01 0.10 0.13 -0.04 1.80 1.98 1r05A4 ARG 70 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.59 1r05A4 ARG 70 HG3 -0.01 -0.05 0.07 -0.04 1.67 1.65 1r05A4 ARG 70 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1r05A4 ARG 70 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 1r05A4 GLN 71 H -0.01 0.54 0.14 -0.55 8.47 8.60 1r05A4 GLN 71 HA -0.00 -0.00 0.47 -0.75 4.36 4.07 1r05A4 GLN 71 HB2 -0.01 0.06 0.36 -0.04 2.15 2.53 1r05A4 GLN 71 HB3 -0.00 -0.06 0.12 -0.04 2.02 2.04 1r05A4 GLN 71 HG2 -0.01 0.41 0.27 -0.04 2.40 3.03 1r05A4 GLN 71 HG3 -0.01 -0.05 0.09 -0.04 2.39 2.38 1r05A4 GLN 71 HE21 -0.01 0.07 0.04 -0.04 6.97 7.03 1r05A4 GLN 71 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 1r05A4 ASN 72 H -0.00 0.30 0.06 -0.55 8.53 8.34 1r05A4 ASN 72 HA -0.00 -0.05 0.34 -0.75 4.76 4.29 1r05A4 ASN 72 HB2 -0.00 -0.02 0.09 -0.04 2.88 2.91 1r05A4 ASN 72 HB3 -0.00 0.02 0.08 -0.04 2.79 2.84 1r05A4 ASN 72 HD21 -0.00 0.01 -0.16 -0.04 7.03 6.84 1r05A4 ASN 72 HD22 -0.00 -0.07 -0.22 -0.04 7.74 7.41 1r05A4 ALA 73 H -0.00 0.21 -1.15 -0.55 8.40 6.92 1r05A4 ALA 73 HA -0.00 -0.02 0.51 -0.75 4.34 4.07 1r05A4 ALA 73 HB3 -0.00 0.06 0.16 -0.04 1.41 1.58 1r05A4 LEU 74 H -0.00 0.65 0.29 -0.55 8.37 8.76 1r05A4 LEU 74 HA -0.00 0.02 0.51 -0.75 4.35 4.12 1r05A4 LEU 74 HB2 -0.00 -0.01 0.18 -0.04 1.64 1.77 1r05A4 LEU 74 HB3 -0.00 -0.06 0.09 -0.04 1.64 1.63 1r05A4 LEU 74 HG -0.00 0.06 0.23 -0.04 1.64 1.88 1r05A4 LEU 74 HD13 -0.00 -0.07 -0.08 -0.04 0.93 0.74 1r05A4 LEU 74 HD23 -0.00 -0.03 0.03 -0.04 0.89 0.85 1r05A4 LEU 75 H -0.00 0.81 -0.08 -0.55 8.37 8.55 1r05A4 LEU 75 HA -0.00 0.02 0.35 -0.75 4.35 3.97 1r05A4 LEU 75 HB2 -0.00 0.04 0.02 -0.04 1.64 1.65 1r05A4 LEU 75 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.55 1r05A4 LEU 75 HG -0.00 -0.00 -0.03 -0.04 1.64 1.56 1r05A4 LEU 75 HD13 -0.00 -0.01 -0.37 -0.04 0.93 0.51 1r05A4 LEU 75 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 1r05A4 GLU 76 H -0.00 0.55 -0.17 -0.55 8.60 8.43 1r05A4 GLU 76 HA -0.00 -0.04 0.40 -0.75 4.29 3.89 1r05A4 GLU 76 HB2 -0.00 0.32 0.26 -0.04 2.09 2.63 1r05A4 GLU 76 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.94 1r05A4 GLU 76 HG2 -0.00 -0.08 0.08 -0.04 2.34 2.29 1r05A4 GLU 76 HG3 -0.00 0.06 0.12 -0.04 2.34 2.48 1r05A4 GLN 77 H -0.00 0.45 -0.30 -0.55 8.47 8.07 1r05A4 GLN 77 HA -0.00 -0.01 0.35 -0.75 4.36 3.94 1r05A4 GLN 77 HB2 -0.00 0.17 0.24 -0.04 2.15 2.51 1r05A4 GLN 77 HB3 -0.00 0.02 0.03 -0.04 2.02 2.03 1r05A4 GLN 77 HG2 -0.00 -0.03 0.06 -0.04 2.40 2.39 1r05A4 GLN 77 HG3 -0.00 -0.04 0.13 -0.04 2.39 2.44 1r05A4 GLN 77 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.90 1r05A4 GLN 77 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 1r05A4 GLN 78 H -0.00 0.45 -0.75 -0.55 8.47 7.63 1r05A4 GLN 78 HA -0.00 0.10 0.86 -0.75 4.36 4.56 1r05A4 GLN 78 HB2 -0.00 0.01 0.03 -0.04 2.15 2.15 1r05A4 GLN 78 HB3 -0.00 0.11 0.22 -0.04 2.02 2.31 1r05A4 GLN 78 HG2 -0.00 -0.02 -0.08 -0.04 2.40 2.26 1r05A4 GLN 78 HG3 -0.00 -0.07 0.04 -0.04 2.39 2.32 1r05A4 GLN 78 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 1r05A4 GLN 78 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1r05A4 VAL 79 H -0.00 0.94 0.32 -0.55 8.24 8.95 1r05A4 VAL 79 HA -0.00 -0.01 0.39 -0.75 4.13 3.75 1r05A4 VAL 79 HB -0.00 0.06 0.09 -0.04 2.12 2.22 1r05A4 VAL 79 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 1r05A4 VAL 79 HG23 -0.00 -0.02 -0.00 -0.04 0.95 0.88 1r05A4 ARG 80 H -0.00 0.69 -0.18 -0.55 8.46 8.41 1r05A4 ARG 80 HA -0.00 0.12 0.72 -0.75 4.34 4.42 1r05A4 ARG 80 HB2 -0.00 -0.01 0.05 -0.04 1.90 1.89 1r05A4 ARG 80 HB3 -0.00 0.03 -0.10 -0.04 1.80 1.68 1r05A4 ARG 80 HG2 -0.00 0.06 0.02 -0.04 1.67 1.71 1r05A4 ARG 80 HG3 -0.00 -0.02 0.02 -0.04 1.67 1.63 1r05A4 ARG 80 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1r05A4 ARG 80 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.14 1r05A4 ALA 81 H -0.00 0.14 -0.41 -0.55 8.40 7.58 1r05A4 ALA 81 HA -0.00 -0.01 0.30 -0.75 4.34 3.88 1r05A4 ALA 81 HB3 -0.00 -0.02 0.24 -0.04 1.41 1.59 1r05A4 LEU 82 H -0.00 0.41 -0.30 -0.55 8.37 7.93 1r05A4 LEU 82 HA -0.00 0.03 0.52 -0.75 4.35 4.14 1r05A4 LEU 82 HB2 -0.00 0.17 0.10 -0.04 1.64 1.88 1r05A4 LEU 82 HB3 -0.00 -0.02 -0.04 -0.04 1.64 1.54 1r05A4 LEU 82 HG -0.00 0.02 0.02 -0.04 1.64 1.64 1r05A4 LEU 82 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 1r05A4 LEU 82 HD23 -0.00 -0.03 0.06 -0.04 0.89 0.87 1r05A4 GLU 83 H -0.00 0.22 -0.28 -0.55 8.60 7.99 1r05A4 GLU 83 HA -0.00 -0.09 0.40 -0.75 4.29 3.84 1r05A4 GLU 83 HB2 -0.00 0.26 0.31 -0.04 2.09 2.62 1r05A4 GLU 83 HB3 -0.00 0.01 0.32 -0.04 1.99 2.28 1r05A4 GLU 83 HG2 -0.00 -0.06 0.07 -0.04 2.34 2.31 1r05A4 GLU 83 HG3 -0.00 -0.01 0.09 -0.04 2.34 2.37 1r05A4 GLY 84 H -0.00 0.53 0.34 -0.55 8.43 8.75 1r05A4 GLY 84 HA2 -0.00 0.15 0.80 -0.51 4.01 4.44 1r05A4 GLY 84 HA3 -0.00 0.08 0.21 -0.51 4.01 3.79 1r05A4 SER 85 H -0.00 0.18 0.20 -0.55 8.46 8.29 1r05A4 SER 85 HA -0.00 0.20 0.76 -0.75 4.49 4.70 1r05A4 SER 85 HB2 -0.00 -0.01 -0.18 -0.04 3.95 3.73 1r05A4 SER 85 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.93 1r05A4 GLY 86 H -0.00 0.10 0.02 -0.55 8.43 8.00 1r05A4 GLY 86 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.85 1r05A4 GLY 86 HA3 -0.00 0.06 0.36 -0.51 4.01 3.92 1r05A4 CYS 87 H -0.00 0.11 -0.05 -0.55 8.50 8.00 1r05A4 CYS 87 HA -0.00 0.02 0.17 -0.75 4.58 4.02 1r05A4 CYS 87 HB2 -0.00 -0.00 0.04 -0.04 2.97 2.97 1r05A4 CYS 87 HB3 -0.00 -0.05 -0.08 -0.04 2.97 2.79