============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 8 1.000 24.436 14.398 29.277 -99.200 -91.000 HIS 12 0.900 20.913 16.083 26.334 -99.200 -91.000 TYR 25 0.840 23.251 24.795 17.681 -99.200 -91.000 PHE 46 1.000 21.878 19.941 20.438 -99.200 -91.000 HIS 48 0.900 26.467 25.307 22.485 -99.200 -91.000 TYR 73 0.840 25.013 14.381 41.855 -99.200 -91.000 TYR 76 0.840 29.466 23.248 43.284 -99.200 -91.000 TYR 92 0.840 6.840 11.113 11.554 -99.200 -91.000 TYR 97 0.840 13.496 20.544 16.366 -99.200 -91.000 HIS 105 0.900 23.562 28.044 38.272 -99.200 -91.000 TYR 115 0.840 27.255 9.476 40.380 -99.200 -91.000 HIS 119 0.900 17.035 12.680 32.613 -99.200 -91.000 PHE 120 1.000 20.256 19.546 30.202 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5qA1 LYS 1 HA 0.00 -0.04 0.16 -0.75 4.32 3.70 1a5qA1 LYS 1 HB2 0.01 -0.00 0.03 -0.04 1.87 1.86 1a5qA1 LYS 1 HB3 0.01 -0.04 -0.09 -0.04 1.79 1.63 1a5qA1 LYS 1 HG2 0.01 0.12 -0.09 -0.04 1.46 1.46 1a5qA1 LYS 1 HG3 0.01 -0.07 0.11 -0.04 1.46 1.46 1a5qA1 LYS 1 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1a5qA1 LYS 1 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1a5qA1 LYS 1 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 1a5qA1 LYS 1 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1a5qA1 GLU 2 H 0.01 0.12 0.07 -0.55 8.60 8.26 1a5qA1 GLU 2 HA 0.01 0.13 0.85 -0.75 4.29 4.53 1a5qA1 GLU 2 HB2 0.01 0.04 0.00 -0.04 2.09 2.10 1a5qA1 GLU 2 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 1a5qA1 GLU 2 HG2 0.02 0.04 -0.22 -0.04 2.34 2.14 1a5qA1 GLU 2 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.24 1a5qA1 THR 3 H 0.02 0.14 0.15 -0.55 8.28 8.04 1a5qA1 THR 3 HA 0.02 0.12 0.43 -0.75 4.39 4.21 1a5qA1 THR 3 HB 0.02 0.01 0.15 -0.04 4.32 4.46 1a5qA1 THR 3 HG23 0.01 0.05 0.08 -0.04 1.22 1.33 1a5qA1 ALA 4 H 0.02 0.18 0.19 -0.55 8.40 8.25 1a5qA1 ALA 4 HA 0.05 0.11 0.40 -0.75 4.34 4.15 1a5qA1 ALA 4 HB3 0.03 0.04 0.13 -0.04 1.41 1.58 1a5qA1 ALA 5 H 0.03 0.01 -0.31 -0.55 8.40 7.58 1a5qA1 ALA 5 HA 0.05 0.29 0.59 -0.75 4.34 4.52 1a5qA1 ALA 5 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1a5qA1 ALA 6 H 0.04 0.07 -0.09 -0.55 8.40 7.88 1a5qA1 ALA 6 HA 0.06 0.05 0.43 -0.75 4.34 4.13 1a5qA1 ALA 6 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1a5qA1 LYS 7 H 0.06 0.45 -0.34 -0.55 8.42 8.04 1a5qA1 LYS 7 HA 0.01 0.05 0.41 -0.75 4.32 4.03 1a5qA1 LYS 7 HB2 0.04 0.06 -0.03 -0.04 1.87 1.89 1a5qA1 LYS 7 HB3 0.08 0.12 0.03 -0.04 1.79 1.99 1a5qA1 LYS 7 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 1a5qA1 LYS 7 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 1a5qA1 LYS 7 HD2 0.05 0.00 -0.02 -0.04 1.69 1.69 1a5qA1 LYS 7 HD3 0.06 0.00 -0.06 -0.04 1.68 1.65 1a5qA1 LYS 7 HE2 0.01 0.00 -0.00 -0.04 2.99 2.95 1a5qA1 LYS 7 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1a5qA1 PHE 8 H 0.23 0.38 -0.26 -0.55 8.34 8.13 1a5qA1 PHE 8 HA 0.16 0.01 0.37 -0.75 4.62 4.41 1a5qA1 PHE 8 HB2 0.10 0.04 -0.13 -0.04 3.15 3.12 1a5qA1 PHE 8 HB3 0.06 0.18 0.11 -0.04 3.06 3.36 1a5qA1 PHE 8 HD2 0.09 -0.02 -0.34 -0.04 7.28 6.97 1a5qA1 PHE 8 HE2 0.01 -0.04 -0.22 -0.04 7.38 7.09 1a5qA1 PHE 8 HZ 0.08 -0.01 -0.13 -0.04 7.32 7.22 1a5qA1 GLU 9 H 0.19 0.39 -0.30 -0.55 8.60 8.34 1a5qA1 GLU 9 HA 0.06 -0.05 0.44 -0.75 4.29 3.99 1a5qA1 GLU 9 HB2 0.07 0.15 0.19 -0.04 2.09 2.46 1a5qA1 GLU 9 HB3 0.06 -0.06 0.03 -0.04 1.99 1.98 1a5qA1 GLU 9 HG2 0.17 -0.10 0.03 -0.04 2.34 2.40 1a5qA1 GLU 9 HG3 0.24 0.17 0.07 -0.04 2.34 2.78 1a5qA1 ARG 10 H -0.01 0.50 -0.05 -0.55 8.46 8.35 1a5qA1 ARG 10 HA -0.03 0.01 0.45 -0.75 4.34 4.01 1a5qA1 ARG 10 HB2 -0.02 -0.06 0.12 -0.04 1.90 1.91 1a5qA1 ARG 10 HB3 -0.05 0.02 0.18 -0.04 1.80 1.91 1a5qA1 ARG 10 HG2 -0.07 0.07 -0.25 -0.04 1.67 1.37 1a5qA1 ARG 10 HG3 -0.03 -0.05 0.06 -0.04 1.67 1.61 1a5qA1 ARG 10 HD2 -0.03 0.12 -0.01 -0.04 3.22 3.26 1a5qA1 ARG 10 HD3 -0.02 -0.10 0.01 -0.04 3.22 3.07 1a5qA1 GLN 11 H -0.25 0.46 -0.18 -0.55 8.47 7.95 1a5qA1 GLN 11 HA -0.35 0.09 0.53 -0.75 4.36 3.88 1a5qA1 GLN 11 HB2 -1.11 -0.01 0.01 -0.04 2.15 0.99 1a5qA1 GLN 11 HB3 -0.76 -0.08 0.05 -0.04 2.02 1.19 1a5qA1 GLN 11 HG2 -0.22 -0.01 -0.00 -0.04 2.40 2.13 1a5qA1 GLN 11 HG3 -0.20 0.34 0.15 -0.04 2.39 2.63 1a5qA1 GLN 11 HE21 -0.05 -0.05 0.01 -0.04 6.97 6.84 1a5qA1 GLN 11 HE22 -0.16 0.01 0.02 -0.04 7.69 7.52 1a5qA1 HIS 12 H -0.48 0.38 -0.15 -0.55 8.41 7.62 1a5qA1 HIS 12 HA -0.63 0.31 1.12 -0.75 4.63 4.68 1a5qA1 HIS 12 HB2 -1.17 0.08 0.04 -0.04 3.26 2.17 1a5qA1 HIS 12 HB3 -0.59 -0.13 0.07 -0.04 3.20 2.50 1a5qA1 HIS 12 HD2 -0.88 -0.02 0.03 -0.04 6.97 6.06 1a5qA1 HIS 12 HE1 -0.34 -0.07 0.06 -0.04 7.75 7.35 1a5qA1 MET 13 H -0.11 0.51 0.19 -0.55 8.47 8.50 1a5qA1 MET 13 HA 0.01 0.07 0.84 -0.75 4.52 4.69 1a5qA1 MET 13 HB2 0.03 0.20 0.25 -0.04 2.15 2.59 1a5qA1 MET 13 HB3 0.05 -0.14 0.06 -0.04 2.03 1.96 1a5qA1 MET 13 HG2 0.02 0.06 0.00 -0.04 2.63 2.67 1a5qA1 MET 13 HG3 0.14 -0.07 0.04 -0.04 2.56 2.63 1a5qA1 MET 13 HE3 0.08 -0.03 -0.11 -0.04 2.10 2.00 1a5qA1 ASP 14 H 0.02 0.49 0.17 -0.55 8.40 8.53 1a5qA1 ASP 14 HA 0.07 0.08 0.63 -0.75 4.63 4.66 1a5qA1 ASP 14 HB2 0.11 0.12 -0.27 -0.04 2.71 2.63 1a5qA1 ASP 14 HB3 0.02 0.01 -0.07 -0.04 2.70 2.61 1a5qA1 SER 15 H 0.06 0.14 0.05 -0.55 8.46 8.16 1a5qA1 SER 15 HA 0.09 0.16 0.36 -0.75 4.49 4.35 1a5qA1 SER 15 HB2 0.05 -0.01 -0.07 -0.04 3.95 3.87 1a5qA1 SER 15 HB3 0.05 -0.06 -0.08 -0.04 3.93 3.80 1a5qA1 SER 16 H 0.06 0.02 -0.29 -0.55 8.46 7.71 1a5qA1 SER 16 HA 0.03 0.05 0.36 -0.75 4.49 4.17 1a5qA1 SER 16 HB2 0.02 0.01 0.01 -0.04 3.95 3.95 1a5qA1 SER 16 HB3 0.03 -0.02 0.05 -0.04 3.93 3.94 1a5qA1 THR 17 H 0.11 0.17 -0.35 -0.55 8.28 7.66 1a5qA1 THR 17 HA -0.01 0.19 0.91 -0.75 4.39 4.73 1a5qA1 THR 17 HB 0.01 -0.01 -0.09 -0.04 4.32 4.19 1a5qA1 THR 17 HG23 -0.01 -0.01 -0.22 -0.04 1.22 0.94 1a5qA1 SER 18 H -0.07 0.10 0.13 -0.55 8.46 8.08 1a5qA1 SER 18 HA -0.00 0.20 0.57 -0.75 4.49 4.50 1a5qA1 SER 18 HB2 -0.04 -0.00 0.04 -0.04 3.95 3.91 1a5qA1 SER 18 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 1a5qA1 ALA 19 H -0.28 0.10 -0.06 -0.55 8.40 7.61 1a5qA1 ALA 19 HA -0.89 0.07 0.22 -0.75 4.34 2.98 1a5qA1 ALA 19 HB3 -0.17 0.06 -0.09 -0.04 1.41 1.18 1a5qA1 ALA 20 H -0.46 0.15 -0.01 -0.55 8.40 7.54 1a5qA1 ALA 20 HA -0.82 -0.06 0.32 -0.75 4.34 3.03 1a5qA1 ALA 20 HB3 -0.31 0.02 0.01 -0.04 1.41 1.08 1a5qA1 SER 21 H -0.11 0.04 0.24 -0.55 8.46 8.08 1a5qA1 SER 21 HA -0.07 0.15 0.53 -0.75 4.49 4.34 1a5qA1 SER 21 HB2 -0.01 0.01 0.01 -0.04 3.95 3.92 1a5qA1 SER 21 HB3 -0.03 0.06 0.13 -0.04 3.93 4.04 1a5qA1 SER 22 H 0.04 0.02 0.07 -0.55 8.46 8.05 1a5qA1 SER 22 HA 0.00 0.31 0.78 -0.75 4.49 4.83 1a5qA1 SER 22 HB2 0.02 0.07 0.13 -0.04 3.95 4.12 1a5qA1 SER 22 HB3 0.02 0.09 -0.17 -0.04 3.93 3.83 1a5qA1 SER 23 H 0.02 0.25 0.16 -0.55 8.46 8.34 1a5qA1 SER 23 HA 0.05 0.13 0.47 -0.75 4.49 4.39 1a5qA1 SER 23 HB2 0.04 0.04 0.21 -0.04 3.95 4.19 1a5qA1 SER 23 HB3 0.02 0.06 0.17 -0.04 3.93 4.14 1a5qA1 ASN 24 H 0.05 0.01 -0.52 -0.55 8.53 7.53 1a5qA1 ASN 24 HA 0.05 0.23 0.76 -0.75 4.76 5.06 1a5qA1 ASN 24 HB2 0.02 -0.03 0.01 -0.04 2.88 2.85 1a5qA1 ASN 24 HB3 0.01 0.02 0.01 -0.04 2.79 2.80 1a5qA1 ASN 24 HD21 0.02 0.06 0.01 -0.04 7.03 7.08 1a5qA1 ASN 24 HD22 0.03 -0.06 0.09 -0.04 7.74 7.76 1a5qA1 TYR 25 H 0.15 0.41 -0.23 -0.55 8.29 8.07 1a5qA1 TYR 25 HA -0.07 0.04 0.36 -0.75 4.56 4.14 1a5qA1 TYR 25 HB2 -0.06 -0.16 0.16 -0.04 3.06 2.97 1a5qA1 TYR 25 HB3 -0.03 0.11 0.11 -0.04 2.98 3.12 1a5qA1 TYR 25 HD2 -0.08 -0.02 -0.18 -0.04 7.15 6.83 1a5qA1 TYR 25 HE2 -0.18 0.06 -0.16 -0.04 6.85 6.54 1a5qA1 CYS 26 H 0.22 0.17 -0.27 -0.55 8.50 8.07 1a5qA1 CYS 26 HA -0.03 0.06 0.25 -0.75 4.58 4.11 1a5qA1 CYS 26 HB2 0.16 0.06 -0.20 -0.04 2.97 2.95 1a5qA1 CYS 26 HB3 0.06 0.04 -0.24 -0.04 2.97 2.79 1a5qA1 ASN 27 H 0.08 0.12 -0.34 -0.55 8.53 7.84 1a5qA1 ASN 27 HA 0.23 0.06 0.29 -0.75 4.76 4.59 1a5qA1 ASN 27 HB2 0.06 0.03 0.15 -0.04 2.88 3.07 1a5qA1 ASN 27 HB3 0.06 0.04 -0.00 -0.04 2.79 2.84 1a5qA1 ASN 27 HD21 0.08 -0.18 0.17 -0.04 7.03 7.05 1a5qA1 ASN 27 HD22 0.08 0.04 0.13 -0.04 7.74 7.95 1a5qA1 GLN 28 H -0.09 0.46 -0.25 -0.55 8.47 8.04 1a5qA1 GLN 28 HA -0.08 0.05 0.42 -0.75 4.36 3.99 1a5qA1 GLN 28 HB2 -0.17 0.10 0.18 -0.04 2.15 2.21 1a5qA1 GLN 28 HB3 -0.29 -0.02 0.04 -0.04 2.02 1.71 1a5qA1 GLN 28 HG2 -0.10 -0.01 -0.04 -0.04 2.40 2.21 1a5qA1 GLN 28 HG3 -0.07 0.02 0.00 -0.04 2.39 2.30 1a5qA1 GLN 28 HE21 -0.01 -0.07 -0.10 -0.04 6.97 6.75 1a5qA1 GLN 28 HE22 -0.05 0.02 -0.06 -0.04 7.69 7.56 1a5qA1 MET 29 H -0.51 0.67 0.10 -0.55 8.47 8.18 1a5qA1 MET 29 HA -0.34 -0.00 0.38 -0.75 4.52 3.80 1a5qA1 MET 29 HB2 -0.98 0.02 -0.01 -0.04 2.15 1.15 1a5qA1 MET 29 HB3 -1.14 0.07 -0.09 -0.04 2.03 0.83 1a5qA1 MET 29 HG2 -1.06 -0.05 0.04 -0.04 2.63 1.52 1a5qA1 MET 29 HG3 -2.02 -0.06 -0.08 -0.04 2.56 0.36 1a5qA1 MET 29 HE3 -0.59 0.02 -0.09 -0.04 2.10 1.41 1a5qA1 MET 30 H -0.20 0.66 -0.19 -0.55 8.47 8.20 1a5qA1 MET 30 HA -0.03 0.04 0.28 -0.75 4.52 4.06 1a5qA1 MET 30 HB2 -0.21 0.08 -0.04 -0.04 2.15 1.93 1a5qA1 MET 30 HB3 -0.29 -0.05 -0.12 -0.04 2.03 1.53 1a5qA1 MET 30 HG2 -0.28 0.05 0.01 -0.04 2.63 2.38 1a5qA1 MET 30 HG3 -1.48 -0.07 -0.19 -0.04 2.56 0.78 1a5qA1 MET 30 HE3 -0.36 0.01 -0.14 -0.04 2.10 1.56 1a5qA1 LYS 31 H -0.07 0.30 -0.62 -0.55 8.42 7.48 1a5qA1 LYS 31 HA 0.00 -0.04 0.50 -0.75 4.32 4.03 1a5qA1 LYS 31 HB2 0.02 0.04 0.11 -0.04 1.87 2.00 1a5qA1 LYS 31 HB3 -0.04 0.21 0.26 -0.04 1.79 2.18 1a5qA1 LYS 31 HG2 -0.02 -0.03 -0.05 -0.04 1.46 1.32 1a5qA1 LYS 31 HG3 -0.01 -0.06 -0.09 -0.04 1.46 1.26 1a5qA1 LYS 31 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 1a5qA1 LYS 31 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 1a5qA1 LYS 31 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.92 1a5qA1 LYS 31 HE3 0.04 -0.03 -0.00 -0.04 2.99 2.95 1a5qA1 SER 32 H -0.09 0.60 0.16 -0.55 8.46 8.58 1a5qA1 SER 32 HA -0.04 0.03 0.43 -0.75 4.49 4.15 1a5qA1 SER 32 HB2 -0.07 0.00 -0.01 -0.04 3.95 3.83 1a5qA1 SER 32 HB3 -0.06 -0.05 0.09 -0.04 3.93 3.87 1a5qA1 ARG 33 H -0.04 0.44 -0.48 -0.55 8.46 7.83 1a5qA1 ARG 33 HA -0.02 0.11 0.69 -0.75 4.34 4.37 1a5qA1 ARG 33 HB2 0.06 0.06 0.02 -0.04 1.90 1.99 1a5qA1 ARG 33 HB3 -0.01 0.02 0.08 -0.04 1.80 1.85 1a5qA1 ARG 33 HG2 -0.01 -0.10 -0.05 -0.04 1.67 1.47 1a5qA1 ARG 33 HG3 0.22 0.12 0.02 -0.04 1.67 1.99 1a5qA1 ARG 33 HD2 0.00 0.04 0.10 -0.04 3.22 3.32 1a5qA1 ARG 33 HD3 -0.02 0.05 -0.21 -0.04 3.22 3.00 1a5qA1 ASN 34 H -0.02 0.43 -0.39 -0.55 8.53 8.00 1a5qA1 ASN 34 HA -0.01 -0.02 0.33 -0.75 4.76 4.31 1a5qA1 ASN 34 HB2 -0.02 0.03 -0.54 -0.04 2.88 2.31 1a5qA1 ASN 34 HB3 -0.02 0.01 0.29 -0.04 2.79 3.03 1a5qA1 ASN 34 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.00 1a5qA1 ASN 34 HD22 -0.01 -0.00 0.11 -0.04 7.74 7.79 1a5qA1 LEU 35 H -0.02 0.55 -0.02 -0.55 8.37 8.33 1a5qA1 LEU 35 HA -0.04 0.15 0.80 -0.75 4.35 4.51 1a5qA1 LEU 35 HB2 -0.07 0.05 0.09 -0.04 1.64 1.67 1a5qA1 LEU 35 HB3 -0.08 -0.07 0.16 -0.04 1.64 1.61 1a5qA1 LEU 35 HG -0.06 0.02 -0.48 -0.04 1.64 1.08 1a5qA1 LEU 35 HD13 -0.14 0.00 -0.03 -0.04 0.93 0.73 1a5qA1 LEU 35 HD23 -0.11 0.01 -0.08 -0.04 0.89 0.66 1a5qA1 THR 36 H 0.01 0.08 -0.25 -0.55 8.28 7.57 1a5qA1 THR 36 HA 0.04 0.41 0.90 -0.75 4.39 4.98 1a5qA1 THR 36 HB 0.10 -0.05 0.06 -0.04 4.32 4.39 1a5qA1 THR 36 HG23 0.19 -0.02 -0.30 -0.04 1.22 1.05 1a5qA1 LYS 37 H -0.00 0.16 -0.09 -0.55 8.42 7.93 1a5qA1 LYS 37 HA 0.04 0.14 0.59 -0.75 4.32 4.33 1a5qA1 LYS 37 HB2 -0.00 0.02 0.16 -0.04 1.87 2.01 1a5qA1 LYS 37 HB3 0.01 0.02 0.03 -0.04 1.79 1.82 1a5qA1 LYS 37 HG2 0.01 0.04 0.04 -0.04 1.46 1.50 1a5qA1 LYS 37 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 1a5qA1 LYS 37 HD2 0.01 -0.28 -0.25 -0.04 1.69 1.13 1a5qA1 LYS 37 HD3 -0.00 0.08 -0.01 -0.04 1.68 1.71 1a5qA1 LYS 37 HE2 0.00 0.05 0.03 -0.04 2.99 3.03 1a5qA1 LYS 37 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1a5qA1 ASP 38 H -0.03 0.12 0.03 -0.55 8.40 7.97 1a5qA1 ASP 38 HA -0.01 0.12 0.49 -0.75 4.63 4.47 1a5qA1 ASP 38 HB2 -0.08 0.02 -0.03 -0.04 2.71 2.58 1a5qA1 ASP 38 HB3 -0.06 0.00 0.12 -0.04 2.70 2.72 1a5qA1 ARG 39 H -0.13 0.17 -0.72 -0.55 8.46 7.22 1a5qA1 ARG 39 HA -0.85 0.00 0.20 -0.75 4.34 2.94 1a5qA1 ARG 39 HB2 -0.22 0.01 -0.06 -0.04 1.90 1.59 1a5qA1 ARG 39 HB3 -0.49 0.13 0.21 -0.04 1.80 1.61 1a5qA1 ARG 39 HG2 -0.13 0.01 -0.23 -0.04 1.67 1.28 1a5qA1 ARG 39 HG3 -0.18 -0.16 -1.02 -0.04 1.67 0.27 1a5qA1 ARG 39 HD2 -0.08 0.08 -0.74 -0.04 3.22 2.44 1a5qA1 ARG 39 HD3 -0.06 0.02 -0.25 -0.04 3.22 2.89 1a5qA1 CYS 40 H -0.10 0.11 0.03 -0.55 8.50 8.00 1a5qA1 CYS 40 HA 0.09 0.13 0.63 -0.75 4.58 4.67 1a5qA1 CYS 40 HB2 -0.01 -0.00 0.03 -0.04 2.97 2.95 1a5qA1 CYS 40 HB3 0.00 0.08 -0.16 -0.04 2.97 2.85 1a5qA1 LYS 41 H 0.11 0.45 0.22 -0.55 8.42 8.65 1a5qA1 LYS 41 HA 0.03 0.03 0.42 -0.75 4.32 4.05 1a5qA1 LYS 41 HB2 -0.01 0.22 0.23 -0.04 1.87 2.28 1a5qA1 LYS 41 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.73 1a5qA1 LYS 41 HG2 -0.01 0.01 0.05 -0.04 1.46 1.47 1a5qA1 LYS 41 HG3 -0.01 -0.03 0.08 -0.04 1.46 1.46 1a5qA1 LYS 41 HD2 -0.06 -0.01 0.06 -0.04 1.69 1.63 1a5qA1 LYS 41 HD3 -0.11 -0.01 0.03 -0.04 1.68 1.55 1a5qA1 LYS 41 HE2 -0.02 -0.00 0.08 -0.04 2.99 3.01 1a5qA1 LYS 41 HE3 -0.04 -0.05 0.05 -0.04 2.99 2.91 1a5qA1 PRO 42 HA 0.11 0.01 0.49 -0.51 4.44 4.54 1a5qA1 PRO 42 HB2 0.04 -0.00 0.06 -0.04 2.28 2.34 1a5qA1 PRO 42 HB3 0.03 0.03 0.14 -0.04 2.02 2.18 1a5qA1 PRO 42 HG2 0.03 0.01 0.11 -0.04 2.03 2.14 1a5qA1 PRO 42 HG3 0.02 0.02 0.11 -0.04 2.03 2.14 1a5qA1 PRO 42 HD2 0.03 0.06 0.26 -0.04 3.68 3.99 1a5qA1 PRO 42 HD3 0.02 0.26 0.30 -0.04 3.65 4.19 1a5qA1 VAL 43 H 0.05 0.21 -0.13 -0.55 8.24 7.82 1a5qA1 VAL 43 HA 0.07 0.34 0.93 -0.75 4.13 4.71 1a5qA1 VAL 43 HB 0.03 -0.05 0.02 -0.04 2.12 2.07 1a5qA1 VAL 43 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.83 1a5qA1 VAL 43 HG23 0.05 -0.04 -0.22 -0.04 0.95 0.70 1a5qA1 ASN 44 H -0.05 0.64 0.35 -0.55 8.53 8.92 1a5qA1 ASN 44 HA -0.15 0.08 0.62 -0.75 4.76 4.55 1a5qA1 ASN 44 HB2 -0.19 0.05 -0.27 -0.04 2.88 2.42 1a5qA1 ASN 44 HB3 -0.27 -0.08 -0.05 -0.04 2.79 2.34 1a5qA1 ASN 44 HD21 -1.14 0.68 0.09 -0.04 7.03 6.61 1a5qA1 ASN 44 HD22 -1.17 -0.19 -0.19 -0.04 7.74 6.15 1a5qA1 THR 45 H -0.34 0.23 0.17 -0.55 8.28 7.79 1a5qA1 THR 45 HA -0.22 0.23 1.16 -0.75 4.39 4.81 1a5qA1 THR 45 HB -1.23 -0.02 0.05 -0.04 4.32 3.08 1a5qA1 THR 45 HG23 -0.35 0.00 -0.23 -0.04 1.22 0.61 1a5qA1 PHE 46 H 0.00 0.51 0.35 -0.55 8.34 8.64 1a5qA1 PHE 46 HA -0.19 0.32 0.90 -0.75 4.62 4.90 1a5qA1 PHE 46 HB2 -0.00 -0.13 0.07 -0.04 3.15 3.04 1a5qA1 PHE 46 HB3 -0.16 0.01 -0.16 -0.04 3.06 2.70 1a5qA1 PHE 46 HD2 -0.01 -0.01 -0.28 -0.04 7.28 6.93 1a5qA1 PHE 46 HE2 -0.16 0.04 -0.20 -0.04 7.38 7.02 1a5qA1 PHE 46 HZ -0.19 0.03 -0.31 -0.04 7.32 6.81 1a5qA1 VAL 47 H -0.09 0.86 0.34 -0.55 8.24 8.80 1a5qA1 VAL 47 HA -0.14 0.19 1.04 -0.75 4.13 4.47 1a5qA1 VAL 47 HB 0.01 -0.02 0.11 -0.04 2.12 2.18 1a5qA1 VAL 47 HG13 0.06 -0.02 -0.15 -0.04 0.97 0.81 1a5qA1 VAL 47 HG23 0.07 0.01 -0.18 -0.04 0.95 0.81 1a5qA1 HIS 48 H -0.08 0.72 0.15 -0.55 8.41 8.65 1a5qA1 HIS 48 HA 0.04 0.32 0.64 -0.75 4.63 4.87 1a5qA1 HIS 48 HB2 -0.01 -0.02 0.10 -0.04 3.26 3.29 1a5qA1 HIS 48 HB3 -0.01 0.25 0.02 -0.04 3.20 3.42 1a5qA1 HIS 48 HD2 -0.05 -0.00 -0.38 -0.04 6.97 6.48 1a5qA1 HIS 48 HE1 -0.02 -0.05 -0.23 -0.04 7.75 7.41 1a5qA1 GLU 49 H 0.04 0.31 -0.34 -0.55 8.60 8.07 1a5qA1 GLU 49 HA 0.06 0.21 0.85 -0.75 4.29 4.66 1a5qA1 GLU 49 HB2 0.06 0.01 -0.17 -0.04 2.09 1.95 1a5qA1 GLU 49 HB3 0.05 -0.08 0.06 -0.04 1.99 1.97 1a5qA1 GLU 49 HG2 0.06 -0.02 -0.53 -0.04 2.34 1.82 1a5qA1 GLU 49 HG3 0.05 0.00 -0.11 -0.04 2.34 2.24 1a5qA1 SER 50 H 0.04 0.12 0.13 -0.55 8.46 8.21 1a5qA1 SER 50 HA 0.04 0.13 0.53 -0.75 4.49 4.44 1a5qA1 SER 50 HB2 0.03 -0.03 0.10 -0.04 3.95 4.01 1a5qA1 SER 50 HB3 0.03 0.14 0.13 -0.04 3.93 4.19 1a5qA1 LEU 51 H 0.05 0.19 0.19 -0.55 8.37 8.25 1a5qA1 LEU 51 HA 0.08 0.11 0.36 -0.75 4.35 4.16 1a5qA1 LEU 51 HB2 0.06 0.06 0.16 -0.04 1.64 1.88 1a5qA1 LEU 51 HB3 0.04 -0.06 0.16 -0.04 1.64 1.74 1a5qA1 LEU 51 HG 0.04 -0.00 -0.19 -0.04 1.64 1.45 1a5qA1 LEU 51 HD13 0.11 0.01 0.03 -0.04 0.93 1.04 1a5qA1 LEU 51 HD23 0.05 0.02 -0.00 -0.04 0.89 0.91 1a5qA1 ALA 52 H 0.03 0.08 -0.18 -0.55 8.40 7.79 1a5qA1 ALA 52 HA 0.02 0.09 0.35 -0.75 4.34 4.05 1a5qA1 ALA 52 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1a5qA1 ASP 53 H 0.03 0.02 -0.22 -0.55 8.40 7.68 1a5qA1 ASP 53 HA 0.02 0.03 0.33 -0.75 4.63 4.27 1a5qA1 ASP 53 HB2 0.04 -0.02 0.13 -0.04 2.71 2.82 1a5qA1 ASP 53 HB3 0.03 0.04 -0.04 -0.04 2.70 2.69 1a5qA1 VAL 54 H 0.05 0.43 -0.42 -0.55 8.24 7.74 1a5qA1 VAL 54 HA 0.04 0.05 0.55 -0.75 4.13 4.02 1a5qA1 VAL 54 HB 0.12 0.08 0.07 -0.04 2.12 2.34 1a5qA1 VAL 54 HG13 0.22 -0.01 -0.11 -0.04 0.97 1.04 1a5qA1 VAL 54 HG23 0.10 -0.00 -0.17 -0.04 0.95 0.84 1a5qA1 GLN 55 H 0.01 0.55 0.06 -0.55 8.47 8.54 1a5qA1 GLN 55 HA -0.10 0.05 0.53 -0.75 4.36 4.09 1a5qA1 GLN 55 HB2 -0.02 0.02 0.12 -0.04 2.15 2.23 1a5qA1 GLN 55 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 1a5qA1 GLN 55 HG2 -0.03 -0.02 0.03 -0.04 2.40 2.34 1a5qA1 GLN 55 HG3 0.02 0.36 0.06 -0.04 2.39 2.78 1a5qA1 GLN 55 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 1a5qA1 GLN 55 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 1a5qA1 ALA 56 H -0.02 0.53 -0.19 -0.55 8.40 8.16 1a5qA1 ALA 56 HA -0.04 0.06 0.34 -0.75 4.34 3.94 1a5qA1 ALA 56 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 1a5qA1 VAL 57 H -0.07 0.35 -0.76 -0.55 8.24 7.21 1a5qA1 VAL 57 HA -0.13 -0.02 0.38 -0.75 4.13 3.61 1a5qA1 VAL 57 HB -0.09 0.19 0.03 -0.04 2.12 2.22 1a5qA1 VAL 57 HG13 -0.06 -0.03 -0.20 -0.04 0.97 0.63 1a5qA1 VAL 57 HG23 -0.03 0.00 0.06 -0.04 0.95 0.94 1a5qA1 CYS 58 H -0.17 0.48 -0.38 -0.55 8.50 7.88 1a5qA1 CYS 58 HA -0.60 0.02 0.24 -0.75 4.58 3.48 1a5qA1 CYS 58 HB2 -0.19 0.24 0.05 -0.04 2.97 3.03 1a5qA1 CYS 58 HB3 -0.30 -0.07 -0.02 -0.04 2.97 2.53 1a5qA1 SER 59 H -0.17 0.34 -0.89 -0.55 8.46 7.20 1a5qA1 SER 59 HA -0.13 0.16 0.78 -0.75 4.49 4.55 1a5qA1 SER 59 HB2 -0.03 -0.05 0.13 -0.04 3.95 3.96 1a5qA1 SER 59 HB3 -0.06 -0.04 -0.13 -0.04 3.93 3.66 1a5qA1 GLN 60 H -0.11 0.38 -0.25 -0.55 8.47 7.95 1a5qA1 GLN 60 HA -0.25 0.13 0.81 -0.75 4.36 4.30 1a5qA1 GLN 60 HB2 -0.31 0.17 0.12 -0.04 2.15 2.08 1a5qA1 GLN 60 HB3 -1.30 -0.14 0.27 -0.04 2.02 0.81 1a5qA1 GLN 60 HG2 -0.31 0.06 -0.16 -0.04 2.40 1.95 1a5qA1 GLN 60 HG3 -0.21 0.22 -0.01 -0.04 2.39 2.35 1a5qA1 GLN 60 HE21 -0.00 -0.07 -0.04 -0.04 6.97 6.81 1a5qA1 GLN 60 HE22 -0.04 0.10 -0.15 -0.04 7.69 7.57 1a5qA1 LYS 61 H -0.38 0.24 0.17 -0.55 8.42 7.90 1a5qA1 LYS 61 HA 0.12 0.02 0.49 -0.75 4.32 4.19 1a5qA1 LYS 61 HB2 0.18 -0.02 0.12 -0.04 1.87 2.11 1a5qA1 LYS 61 HB3 -0.01 -0.02 0.18 -0.04 1.79 1.90 1a5qA1 LYS 61 HG2 0.02 -0.04 -0.07 -0.04 1.46 1.33 1a5qA1 LYS 61 HG3 -0.00 0.13 -0.35 -0.04 1.46 1.19 1a5qA1 LYS 61 HD2 0.09 0.01 0.06 -0.04 1.69 1.81 1a5qA1 LYS 61 HD3 0.14 -0.04 0.01 -0.04 1.68 1.76 1a5qA1 LYS 61 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1a5qA1 LYS 61 HE3 0.01 0.09 -0.01 -0.04 2.99 3.04 1a5qA1 ASN 62 H 0.04 0.11 0.23 -0.55 8.53 8.36 1a5qA1 ASN 62 HA -0.60 0.22 0.62 -0.75 4.76 4.25 1a5qA1 ASN 62 HB2 -0.04 0.03 0.11 -0.04 2.88 2.94 1a5qA1 ASN 62 HB3 -0.07 -0.09 0.18 -0.04 2.79 2.77 1a5qA1 ASN 62 HD21 -0.35 0.30 0.10 -0.04 7.03 7.04 1a5qA1 ASN 62 HD22 -1.36 0.04 -0.01 -0.04 7.74 6.37 1a5qA1 VAL 63 H -0.32 0.67 0.24 -0.55 8.24 8.28 1a5qA1 VAL 63 HA -0.10 0.11 0.72 -0.75 4.13 4.11 1a5qA1 VAL 63 HB -0.07 -0.04 -0.01 -0.04 2.12 1.96 1a5qA1 VAL 63 HG13 -0.06 -0.01 -0.31 -0.04 0.97 0.54 1a5qA1 VAL 63 HG23 -0.11 0.01 -0.33 -0.04 0.95 0.48 1a5qA1 ALA 64 H -0.07 0.07 0.07 -0.55 8.40 7.94 1a5qA1 ALA 64 HA -0.07 0.13 0.50 -0.75 4.34 4.15 1a5qA1 ALA 64 HB3 -0.04 -0.00 0.03 -0.04 1.41 1.36 1a5qA1 CYS 65 H -0.04 0.85 0.13 -0.55 8.50 8.89 1a5qA1 CYS 65 HA -0.02 0.14 0.48 -0.75 4.58 4.42 1a5qA1 CYS 65 HB2 -0.02 -0.10 -0.00 -0.04 2.97 2.80 1a5qA1 CYS 65 HB3 0.01 -0.08 0.01 -0.04 2.97 2.87 1a5qA1 LYS 66 H 0.03 0.17 0.08 -0.55 8.42 8.13 1a5qA1 LYS 66 HA 0.00 0.11 0.31 -0.75 4.32 3.99 1a5qA1 LYS 66 HB2 0.03 0.05 0.11 -0.04 1.87 2.02 1a5qA1 LYS 66 HB3 0.05 -0.02 0.03 -0.04 1.79 1.81 1a5qA1 LYS 66 HG2 0.03 -0.00 -0.03 -0.04 1.46 1.42 1a5qA1 LYS 66 HG3 0.01 0.00 0.11 -0.04 1.46 1.54 1a5qA1 LYS 66 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1a5qA1 LYS 66 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.64 1a5qA1 LYS 66 HE2 0.04 0.01 0.06 -0.04 2.99 3.05 1a5qA1 LYS 66 HE3 0.04 0.01 0.05 -0.04 2.99 3.05 1a5qA1 ASN 67 H 0.00 -0.04 -0.44 -0.55 8.53 7.50 1a5qA1 ASN 67 HA -0.00 0.24 0.70 -0.75 4.76 4.94 1a5qA1 ASN 67 HB2 -0.02 0.05 0.14 -0.04 2.88 3.01 1a5qA1 ASN 67 HB3 -0.02 0.03 0.01 -0.04 2.79 2.77 1a5qA1 ASN 67 HD21 -0.08 -0.02 -0.03 -0.04 7.03 6.87 1a5qA1 ASN 67 HD22 -0.08 0.07 -0.01 -0.04 7.74 7.68 1a5qA1 GLY 68 H -0.01 0.66 -0.42 -0.55 8.43 8.11 1a5qA1 GLY 68 HA2 -0.02 0.03 0.30 -0.51 4.01 3.82 1a5qA1 GLY 68 HA3 -0.01 0.15 0.66 -0.51 4.01 4.29 1a5qA1 GLN 69 H -0.02 0.02 -0.57 -0.55 8.47 7.35 1a5qA1 GLN 69 HA -0.02 0.08 0.32 -0.75 4.36 3.98 1a5qA1 GLN 69 HB2 -0.03 -0.09 0.02 -0.04 2.15 2.01 1a5qA1 GLN 69 HB3 -0.02 -0.09 -0.02 -0.04 2.02 1.85 1a5qA1 GLN 69 HG2 -0.02 0.03 0.04 -0.04 2.40 2.41 1a5qA1 GLN 69 HG3 -0.03 0.07 -0.01 -0.04 2.39 2.38 1a5qA1 GLN 69 HE21 -0.06 0.02 -0.02 -0.04 6.97 6.87 1a5qA1 GLN 69 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.64 1a5qA1 THR 70 H -0.02 0.14 0.15 -0.55 8.28 8.00 1a5qA1 THR 70 HA -0.07 0.21 0.85 -0.75 4.39 4.63 1a5qA1 THR 70 HB -0.03 0.03 0.05 -0.04 4.32 4.33 1a5qA1 THR 70 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.15 1a5qA1 ASN 71 H -0.02 -0.01 -0.21 -0.55 8.53 7.73 1a5qA1 ASN 71 HA 0.03 0.28 0.82 -0.75 4.76 5.14 1a5qA1 ASN 71 HB2 0.22 0.13 0.22 -0.04 2.88 3.42 1a5qA1 ASN 71 HB3 0.09 -0.06 0.03 -0.04 2.79 2.81 1a5qA1 ASN 71 HD21 0.00 -0.10 -0.07 -0.04 7.03 6.82 1a5qA1 ASN 71 HD22 0.03 0.53 0.24 -0.04 7.74 8.50 1a5qA1 CYS 72 H -0.20 0.29 -0.29 -0.55 8.50 7.75 1a5qA1 CYS 72 HA -0.01 0.17 0.82 -0.75 4.58 4.80 1a5qA1 CYS 72 HB2 -0.12 0.22 -0.34 -0.04 2.97 2.69 1a5qA1 CYS 72 HB3 -0.10 0.01 -0.32 -0.04 2.97 2.52 1a5qA1 TYR 73 H 0.06 0.53 0.28 -0.55 8.29 8.60 1a5qA1 TYR 73 HA -0.06 0.30 0.87 -0.75 4.56 4.91 1a5qA1 TYR 73 HB2 -0.11 -0.11 -0.10 -0.04 3.06 2.70 1a5qA1 TYR 73 HB3 -0.11 0.09 -0.15 -0.04 2.98 2.77 1a5qA1 TYR 73 HD2 -0.06 0.03 -0.37 -0.04 7.15 6.71 1a5qA1 TYR 73 HE2 0.09 -0.03 -0.12 -0.04 6.85 6.75 1a5qA1 GLN 74 H -0.03 0.77 0.24 -0.55 8.47 8.90 1a5qA1 GLN 74 HA -0.05 0.22 0.94 -0.75 4.36 4.71 1a5qA1 GLN 74 HB2 -0.07 -0.03 -0.08 -0.04 2.15 1.93 1a5qA1 GLN 74 HB3 -0.06 -0.03 0.04 -0.04 2.02 1.93 1a5qA1 GLN 74 HG2 -0.05 0.19 -0.18 -0.04 2.40 2.32 1a5qA1 GLN 74 HG3 -0.03 -0.05 -0.18 -0.04 2.39 2.09 1a5qA1 GLN 74 HE21 -0.08 -0.01 -0.10 -0.04 6.97 6.73 1a5qA1 GLN 74 HE22 -0.06 0.00 -0.16 -0.04 7.69 7.43 1a5qA1 SER 75 H -0.01 0.44 0.29 -0.55 8.46 8.64 1a5qA1 SER 75 HA -0.12 0.00 0.49 -0.75 4.49 4.11 1a5qA1 SER 75 HB2 0.05 -0.01 0.07 -0.04 3.95 4.02 1a5qA1 SER 75 HB3 0.00 0.02 0.18 -0.04 3.93 4.09 1a5qA1 TYR 76 H -0.18 0.09 0.23 -0.55 8.29 7.89 1a5qA1 TYR 76 HA 0.04 0.07 0.41 -0.75 4.56 4.34 1a5qA1 TYR 76 HB2 0.05 -0.07 0.14 -0.04 3.06 3.15 1a5qA1 TYR 76 HB3 0.05 0.01 0.01 -0.04 2.98 3.01 1a5qA1 TYR 76 HD2 0.02 0.02 0.06 -0.04 7.15 7.21 1a5qA1 TYR 76 HE2 0.02 0.04 0.02 -0.04 6.85 6.90 1a5qA1 SER 77 H 0.19 -0.01 -0.12 -0.55 8.46 7.97 1a5qA1 SER 77 HA 0.15 0.17 0.75 -0.75 4.49 4.80 1a5qA1 SER 77 HB2 0.10 -0.00 0.00 -0.04 3.95 4.01 1a5qA1 SER 77 HB3 0.09 -0.04 0.02 -0.04 3.93 3.95 1a5qA1 THR 78 H -0.10 0.10 0.07 -0.55 8.28 7.80 1a5qA1 THR 78 HA -0.40 0.05 0.13 -0.75 4.39 3.42 1a5qA1 THR 78 HB -0.14 -0.01 -0.32 -0.04 4.32 3.81 1a5qA1 THR 78 HG23 -0.40 -0.01 -0.09 -0.04 1.22 0.67 1a5qA1 MET 79 H -0.05 0.75 0.23 -0.55 8.47 8.85 1a5qA1 MET 79 HA 0.01 0.15 0.87 -0.75 4.52 4.81 1a5qA1 MET 79 HB2 0.04 0.05 0.04 -0.04 2.15 2.24 1a5qA1 MET 79 HB3 0.05 0.02 -0.06 -0.04 2.03 1.99 1a5qA1 MET 79 HG2 0.03 0.03 -0.13 -0.04 2.63 2.51 1a5qA1 MET 79 HG3 0.02 0.04 -0.41 -0.04 2.56 2.17 1a5qA1 MET 79 HE3 0.03 0.00 -0.16 -0.04 2.10 1.93 1a5qA1 SER 80 H 0.04 0.16 0.13 -0.55 8.46 8.25 1a5qA1 SER 80 HA 0.04 0.12 0.70 -0.75 4.49 4.60 1a5qA1 SER 80 HB2 0.05 -0.04 0.21 -0.04 3.95 4.12 1a5qA1 SER 80 HB3 0.13 0.05 0.24 -0.04 3.93 4.31 1a5qA1 ILE 81 H 0.07 0.80 0.57 -0.55 8.25 9.13 1a5qA1 ILE 81 HA -0.00 0.15 1.00 -0.75 4.18 4.57 1a5qA1 ILE 81 HB -0.01 0.06 0.02 -0.04 1.89 1.92 1a5qA1 ILE 81 HG12 0.06 -0.06 -0.18 -0.04 1.49 1.27 1a5qA1 ILE 81 HG13 0.04 0.12 0.01 -0.04 1.21 1.34 1a5qA1 ILE 81 HG23 0.07 0.01 -0.43 -0.04 0.93 0.54 1a5qA1 ILE 81 HD13 0.03 -0.02 -0.39 -0.04 0.88 0.47 1a5qA1 THR 82 H 0.02 0.69 0.36 -0.55 8.28 8.80 1a5qA1 THR 82 HA 0.04 0.21 1.09 -0.75 4.39 4.98 1a5qA1 THR 82 HB 0.21 0.00 0.08 -0.04 4.32 4.57 1a5qA1 THR 82 HG23 0.01 -0.01 -0.27 -0.04 1.22 0.91 1a5qA1 ASP 83 H 0.04 0.84 0.35 -0.55 8.40 9.08 1a5qA1 ASP 83 HA 0.00 0.17 0.92 -0.75 4.63 4.97 1a5qA1 ASP 83 HB2 0.02 -0.01 0.01 -0.04 2.71 2.69 1a5qA1 ASP 83 HB3 0.04 -0.05 0.20 -0.04 2.70 2.85 1a5qA1 CYS 84 H 0.02 0.76 0.38 -0.55 8.50 9.11 1a5qA1 CYS 84 HA 0.12 0.21 0.91 -0.75 4.58 5.07 1a5qA1 CYS 84 HB2 -0.05 0.07 0.16 -0.04 2.97 3.10 1a5qA1 CYS 84 HB3 -0.16 -0.02 -0.11 -0.04 2.97 2.65 1a5qA1 ARG 85 H 0.17 0.46 0.23 -0.55 8.46 8.77 1a5qA1 ARG 85 HA 0.14 0.30 1.06 -0.75 4.34 5.10 1a5qA1 ARG 85 HB2 0.07 -0.02 -0.06 -0.04 1.90 1.85 1a5qA1 ARG 85 HB3 0.08 -0.06 0.09 -0.04 1.80 1.88 1a5qA1 ARG 85 HG2 0.05 -0.10 -0.10 -0.04 1.67 1.48 1a5qA1 ARG 85 HG3 0.07 0.26 -0.19 -0.04 1.67 1.76 1a5qA1 ARG 85 HD2 0.04 -0.07 -0.02 -0.04 3.22 3.13 1a5qA1 ARG 85 HD3 0.04 0.05 0.01 -0.04 3.22 3.28 1a5qA1 GLU 86 H 0.17 0.90 0.32 -0.55 8.60 9.46 1a5qA1 GLU 86 HA -0.33 0.09 0.56 -0.75 4.29 3.86 1a5qA1 GLU 86 HB2 0.04 0.04 0.18 -0.04 2.09 2.31 1a5qA1 GLU 86 HB3 -0.01 -0.04 0.20 -0.04 1.99 2.10 1a5qA1 GLU 86 HG2 -0.15 0.20 -0.05 -0.04 2.34 2.30 1a5qA1 GLU 86 HG3 -0.42 -0.08 0.04 -0.04 2.34 1.85 1a5qA1 THR 87 H -0.15 0.36 0.19 -0.55 8.28 8.14 1a5qA1 THR 87 HA -0.01 0.09 0.45 -0.75 4.39 4.16 1a5qA1 THR 87 HB -0.01 -0.09 0.06 -0.04 4.32 4.23 1a5qA1 THR 87 HG23 -0.01 0.01 -0.20 -0.04 1.22 0.98 1a5qA1 GLY 88 H -0.01 0.10 0.14 -0.55 8.43 8.11 1a5qA1 GLY 88 HA2 -0.01 0.13 0.43 -0.51 4.01 4.04 1a5qA1 GLY 88 HA3 -0.01 -0.00 0.35 -0.51 4.01 3.84 1a5qA1 SER 89 H -0.02 -0.00 -0.20 -0.55 8.46 7.69 1a5qA1 SER 89 HA -0.02 0.18 0.51 -0.75 4.49 4.41 1a5qA1 SER 89 HB2 -0.02 0.03 0.15 -0.04 3.95 4.07 1a5qA1 SER 89 HB3 -0.01 0.00 0.05 -0.04 3.93 3.93 1a5qA1 SER 90 H -0.04 0.54 -0.46 -0.55 8.46 7.96 1a5qA1 SER 90 HA -0.07 0.16 0.93 -0.75 4.49 4.75 1a5qA1 SER 90 HB2 -0.17 0.02 0.08 -0.04 3.95 3.83 1a5qA1 SER 90 HB3 -0.11 0.13 0.07 -0.04 3.93 3.97 1a5qA1 LYS 91 H -0.03 0.57 0.11 -0.55 8.42 8.51 1a5qA1 LYS 91 HA 0.03 0.10 0.83 -0.75 4.32 4.52 1a5qA1 LYS 91 HB2 -0.01 0.05 -0.29 -0.04 1.87 1.58 1a5qA1 LYS 91 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.75 1a5qA1 LYS 91 HG2 -0.02 -0.05 -0.09 -0.04 1.46 1.26 1a5qA1 LYS 91 HG3 -0.02 0.17 -0.39 -0.04 1.46 1.18 1a5qA1 LYS 91 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 1a5qA1 LYS 91 HD3 0.01 0.08 0.06 -0.04 1.68 1.79 1a5qA1 LYS 91 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1a5qA1 LYS 91 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.88 1a5qA1 TYR 92 H 0.17 0.17 0.04 -0.55 8.29 8.11 1a5qA1 TYR 92 HA -0.01 -0.01 0.30 -0.75 4.56 4.09 1a5qA1 TYR 92 HB2 -0.00 -0.10 0.09 -0.04 3.06 3.00 1a5qA1 TYR 92 HB3 -0.01 0.02 0.16 -0.04 2.98 3.11 1a5qA1 TYR 92 HD2 0.00 -0.01 -0.03 -0.04 7.15 7.06 1a5qA1 TYR 92 HE2 0.00 0.03 -0.06 -0.04 6.85 6.78 1a5qA1 ALA 93 H -0.11 0.10 0.06 -0.55 8.40 7.90 1a5qA1 ALA 93 HA 0.31 -0.02 0.26 -0.75 4.34 4.15 1a5qA1 ALA 93 HB3 0.09 0.04 0.15 -0.04 1.41 1.65 1a5qA1 ASN 94 H 0.03 1.12 0.29 -0.55 8.53 9.43 1a5qA1 ASN 94 HA 0.03 0.19 0.99 -0.75 4.76 5.21 1a5qA1 ASN 94 HB2 -0.00 -0.00 0.08 -0.04 2.88 2.91 1a5qA1 ASN 94 HB3 -0.00 -0.05 0.16 -0.04 2.79 2.86 1a5qA1 ASN 94 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.95 1a5qA1 ASN 94 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.66 1a5qA1 CYS 95 H 0.05 0.23 -0.17 -0.55 8.50 8.05 1a5qA1 CYS 95 HA -0.11 -0.05 0.35 -0.75 4.58 4.02 1a5qA1 CYS 95 HB2 0.16 0.02 -0.07 -0.04 2.97 3.04 1a5qA1 CYS 95 HB3 -0.24 0.05 -0.15 -0.04 2.97 2.59 1a5qA1 ALA 96 H -0.30 0.16 0.18 -0.55 8.40 7.89 1a5qA1 ALA 96 HA -0.06 0.13 0.75 -0.75 4.34 4.40 1a5qA1 ALA 96 HB3 -0.08 0.02 -0.02 -0.04 1.41 1.29 1a5qA1 TYR 97 H 0.09 0.19 0.09 -0.55 8.29 8.11 1a5qA1 TYR 97 HA 0.03 0.25 0.91 -0.75 4.56 4.99 1a5qA1 TYR 97 HB2 0.04 -0.14 -0.27 -0.04 3.06 2.65 1a5qA1 TYR 97 HB3 0.06 0.02 -0.33 -0.04 2.98 2.68 1a5qA1 TYR 97 HD2 0.03 -0.05 -0.54 -0.04 7.15 6.55 1a5qA1 TYR 97 HE2 0.01 0.13 -0.21 -0.04 6.85 6.74 1a5qA1 LYS 98 H 0.14 0.77 0.26 -0.55 8.42 9.03 1a5qA1 LYS 98 HA 0.08 0.06 0.67 -0.75 4.32 4.38 1a5qA1 LYS 98 HB2 0.05 -0.04 0.08 -0.04 1.87 1.92 1a5qA1 LYS 98 HB3 0.07 0.04 0.17 -0.04 1.79 2.03 1a5qA1 LYS 98 HG2 0.05 0.04 -0.28 -0.04 1.46 1.23 1a5qA1 LYS 98 HG3 0.04 -0.02 0.04 -0.04 1.46 1.48 1a5qA1 LYS 98 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1a5qA1 LYS 98 HD3 0.04 0.01 -0.05 -0.04 1.68 1.64 1a5qA1 LYS 98 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1a5qA1 LYS 98 HE3 0.03 0.00 -0.07 -0.04 2.99 2.91 1a5qA1 THR 99 H 0.08 0.18 0.24 -0.55 8.28 8.23 1a5qA1 THR 99 HA 0.11 0.37 1.04 -0.75 4.39 5.16 1a5qA1 THR 99 HB 0.17 -0.04 -0.02 -0.04 4.32 4.39 1a5qA1 THR 99 HG23 0.12 -0.05 -0.02 -0.04 1.22 1.23 1a5qA1 THR 100 H 0.06 0.60 0.28 -0.55 8.28 8.67 1a5qA1 THR 100 HA 0.02 0.15 0.95 -0.75 4.39 4.75 1a5qA1 THR 100 HB 0.03 -0.06 0.16 -0.04 4.32 4.41 1a5qA1 THR 100 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 1a5qA1 GLN 101 H -0.01 0.16 0.14 -0.55 8.47 8.22 1a5qA1 GLN 101 HA -0.01 0.12 0.88 -0.75 4.36 4.60 1a5qA1 GLN 101 HB2 -0.05 -0.01 0.12 -0.04 2.15 2.17 1a5qA1 GLN 101 HB3 -0.04 0.04 -0.00 -0.04 2.02 1.98 1a5qA1 GLN 101 HG2 -0.14 -0.12 0.08 -0.04 2.40 2.18 1a5qA1 GLN 101 HG3 -0.14 0.10 0.03 -0.04 2.39 2.34 1a5qA1 GLN 101 HE21 -0.00 0.05 0.05 -0.04 6.97 7.03 1a5qA1 GLN 101 HE22 -0.03 -0.03 -0.09 -0.04 7.69 7.50 1a5qA1 ALA 102 H 0.02 0.71 0.48 -0.55 8.40 9.05 1a5qA1 ALA 102 HA 0.01 0.08 0.57 -0.75 4.34 4.24 1a5qA1 ALA 102 HB3 0.02 0.02 -0.16 -0.04 1.41 1.25 1a5qA1 ASN 103 H 0.00 0.22 0.11 -0.55 8.53 8.32 1a5qA1 ASN 103 HA 0.00 0.31 0.85 -0.75 4.76 5.17 1a5qA1 ASN 103 HB2 -0.01 -0.03 0.12 -0.04 2.88 2.92 1a5qA1 ASN 103 HB3 -0.03 -0.01 -0.03 -0.04 2.79 2.67 1a5qA1 ASN 103 HD21 -0.00 0.03 -0.08 -0.04 7.03 6.93 1a5qA1 ASN 103 HD22 -0.01 -0.07 -0.21 -0.04 7.74 7.41 1a5qA1 LYS 104 H -0.01 0.64 0.27 -0.55 8.42 8.77 1a5qA1 LYS 104 HA -0.09 0.18 0.72 -0.75 4.32 4.38 1a5qA1 LYS 104 HB2 0.05 0.03 -0.17 -0.04 1.87 1.74 1a5qA1 LYS 104 HB3 0.05 -0.25 0.10 -0.04 1.79 1.65 1a5qA1 LYS 104 HG2 0.03 0.13 -0.05 -0.04 1.46 1.53 1a5qA1 LYS 104 HG3 0.01 -0.12 -1.14 -0.04 1.46 0.18 1a5qA1 LYS 104 HD2 0.03 0.01 -0.18 -0.04 1.69 1.52 1a5qA1 LYS 104 HD3 0.05 -0.02 -0.26 -0.04 1.68 1.40 1a5qA1 LYS 104 HE2 0.07 -0.14 -0.34 -0.04 2.99 2.54 1a5qA1 LYS 104 HE3 0.05 0.17 -0.15 -0.04 2.99 3.02 1a5qA1 HIS 105 H 0.04 0.03 0.18 -0.55 8.41 8.12 1a5qA1 HIS 105 HA 0.02 0.28 0.59 -0.75 4.63 4.76 1a5qA1 HIS 105 HB2 0.00 -0.21 0.08 -0.04 3.26 3.10 1a5qA1 HIS 105 HB3 -0.00 0.14 -0.01 -0.04 3.20 3.29 1a5qA1 HIS 105 HD2 0.02 -0.13 0.05 -0.04 6.97 6.86 1a5qA1 HIS 105 HE1 0.05 0.13 -0.04 -0.04 7.75 7.85 1a5qA1 ILE 106 H 0.06 0.18 0.28 -0.55 8.25 8.22 1a5qA1 ILE 106 HA -0.05 0.18 1.04 -0.75 4.18 4.60 1a5qA1 ILE 106 HB -0.20 0.04 -0.01 -0.04 1.89 1.68 1a5qA1 ILE 106 HG12 0.03 -0.01 0.08 -0.04 1.49 1.55 1a5qA1 ILE 106 HG13 -0.05 -0.03 -0.01 -0.04 1.21 1.07 1a5qA1 ILE 106 HG23 0.17 0.01 -0.14 -0.04 0.93 0.93 1a5qA1 ILE 106 HD13 0.07 0.01 -0.09 -0.04 0.88 0.83 1a5qA1 ILE 107 H -0.44 1.00 0.42 -0.55 8.25 8.68 1a5qA1 ILE 107 HA -0.14 0.45 1.04 -0.75 4.18 4.78 1a5qA1 ILE 107 HB -0.19 -0.06 0.03 -0.04 1.89 1.62 1a5qA1 ILE 107 HG12 -0.08 0.03 -0.24 -0.04 1.49 1.17 1a5qA1 ILE 107 HG13 -0.07 -0.11 -0.69 -0.04 1.21 0.29 1a5qA1 ILE 107 HG23 -0.11 -0.01 -0.29 -0.04 0.93 0.49 1a5qA1 ILE 107 HD13 -0.05 -0.01 -0.34 -0.04 0.88 0.44 1a5qA1 VAL 108 H -0.13 0.54 0.30 -0.55 8.24 8.39 1a5qA1 VAL 108 HA -0.28 -0.04 1.24 -0.75 4.13 4.29 1a5qA1 VAL 108 HB -0.26 0.04 0.12 -0.04 2.12 1.99 1a5qA1 VAL 108 HG13 -0.20 -0.02 -0.18 -0.04 0.97 0.53 1a5qA1 VAL 108 HG23 -0.16 0.03 -0.12 -0.04 0.95 0.66 1a5qA1 ALA 109 H -0.03 0.52 0.35 -0.55 8.40 8.70 1a5qA1 ALA 109 HA 0.03 0.26 0.82 -0.75 4.34 4.70 1a5qA1 ALA 109 HB3 0.14 -0.03 0.01 -0.04 1.41 1.49 1a5qA1 CYS 110 H 0.00 0.64 0.33 -0.55 8.50 8.93 1a5qA1 CYS 110 HA -0.35 0.17 0.93 -0.75 4.58 4.57 1a5qA1 CYS 110 HB2 -1.11 0.04 -0.01 -0.04 2.97 1.86 1a5qA1 CYS 110 HB3 -1.18 -0.00 -0.22 -0.04 2.97 1.53 1a5qA1 GLU 111 H -0.36 0.60 0.27 -0.55 8.60 8.57 1a5qA1 GLU 111 HA 0.04 0.10 0.70 -0.75 4.29 4.38 1a5qA1 GLU 111 HB2 -0.07 -0.03 -0.22 -0.04 2.09 1.73 1a5qA1 GLU 111 HB3 -0.02 -0.03 -0.20 -0.04 1.99 1.71 1a5qA1 GLU 111 HG2 0.04 -0.06 0.12 -0.04 2.34 2.39 1a5qA1 GLU 111 HG3 -0.01 0.13 -0.08 -0.04 2.34 2.34 1a5qA1 GLY 112 H 0.10 0.08 0.12 -0.55 8.43 8.18 1a5qA1 GLY 112 HA2 0.06 -0.00 0.30 -0.51 4.01 3.85 1a5qA1 GLY 112 HA3 0.03 0.05 0.39 -0.51 4.01 3.98 1a5qA1 ASN 113 H 0.03 0.19 0.12 -0.55 8.53 8.33 1a5qA1 ASN 113 HA 0.06 -0.01 0.72 -0.75 4.76 4.77 1a5qA1 ASN 113 HB2 0.02 -0.02 -0.09 -0.04 2.88 2.75 1a5qA1 ASN 113 HB3 0.02 0.00 0.13 -0.04 2.79 2.90 1a5qA1 ASN 113 HD21 0.00 -0.00 -0.03 -0.04 7.03 6.96 1a5qA1 ASN 113 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.66 1a5qA1 PRO 114 HA 0.04 0.06 0.37 -0.51 4.44 4.39 1a5qA1 PRO 114 HB2 0.02 0.10 -0.09 -0.04 2.28 2.27 1a5qA1 PRO 114 HB3 0.01 0.01 0.06 -0.04 2.02 2.07 1a5qA1 PRO 114 HG2 0.00 0.03 -0.05 -0.04 2.03 1.98 1a5qA1 PRO 114 HG3 0.01 0.02 0.03 -0.04 2.03 2.05 1a5qA1 PRO 114 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 1a5qA1 PRO 114 HD3 0.01 0.11 0.28 -0.04 3.65 4.00 1a5qA1 TYR 115 H 0.13 0.06 0.06 -0.55 8.29 8.00 1a5qA1 TYR 115 HA -0.06 0.16 0.25 -0.75 4.56 4.15 1a5qA1 TYR 115 HB2 -0.08 -0.07 0.14 -0.04 3.06 3.02 1a5qA1 TYR 115 HB3 -0.13 0.01 0.13 -0.04 2.98 2.95 1a5qA1 TYR 115 HD2 -0.17 0.17 -0.09 -0.04 7.15 7.02 1a5qA1 TYR 115 HE2 -0.23 0.01 -0.07 -0.04 6.85 6.51 1a5qA1 VAL 116 H -0.15 0.47 0.33 -0.55 8.24 8.35 1a5qA1 VAL 116 HA -0.17 0.19 0.90 -0.75 4.13 4.29 1a5qA1 VAL 116 HB -0.12 0.01 0.03 -0.04 2.12 2.01 1a5qA1 VAL 116 HG13 -0.04 0.00 -0.24 -0.04 0.97 0.66 1a5qA1 VAL 116 HG23 -0.08 0.04 -0.06 -0.04 0.95 0.80 1a5qA1 PRO 117 HA -0.41 0.16 0.46 -0.51 4.44 4.14 1a5qA1 PRO 117 HB2 -1.44 -0.02 -0.03 -0.04 2.28 0.74 1a5qA1 PRO 117 HB3 -0.46 0.04 -0.00 -0.04 2.02 1.56 1a5qA1 PRO 117 HG2 -0.47 -0.02 -0.01 -0.04 2.03 1.49 1a5qA1 PRO 117 HG3 -0.25 0.17 -0.13 -0.04 2.03 1.78 1a5qA1 PRO 117 HD2 -0.19 0.05 0.20 -0.04 3.68 3.70 1a5qA1 PRO 117 HD3 -0.22 0.22 0.25 -0.04 3.65 3.86 1a5qA1 VAL 118 H -0.25 0.75 0.46 -0.55 8.24 8.65 1a5qA1 VAL 118 HA -0.04 0.18 0.73 -0.75 4.13 4.24 1a5qA1 VAL 118 HB -0.12 0.07 -0.03 -0.04 2.12 2.00 1a5qA1 VAL 118 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.74 1a5qA1 VAL 118 HG23 -0.02 -0.02 -0.13 -0.04 0.95 0.74 1a5qA1 HIS 119 H -0.08 0.20 0.21 -0.55 8.41 8.19 1a5qA1 HIS 119 HA 0.27 0.10 0.52 -0.75 4.63 4.76 1a5qA1 HIS 119 HB2 0.07 0.17 0.04 -0.04 3.26 3.51 1a5qA1 HIS 119 HB3 0.01 -0.09 -0.21 -0.04 3.20 2.86 1a5qA1 HIS 119 HD2 -0.02 -0.13 -0.14 -0.04 6.97 6.64 1a5qA1 HIS 119 HE1 0.05 0.05 -0.06 -0.04 7.75 7.75 1a5qA1 PHE 120 H -0.06 0.23 0.09 -0.55 8.34 8.04 1a5qA1 PHE 120 HA -0.17 0.09 0.81 -0.75 4.62 4.59 1a5qA1 PHE 120 HB2 -1.05 0.02 0.07 -0.04 3.15 2.15 1a5qA1 PHE 120 HB3 -0.51 0.02 0.19 -0.04 3.06 2.71 1a5qA1 PHE 120 HD2 -0.23 0.01 -0.20 -0.04 7.28 6.82 1a5qA1 PHE 120 HE2 -0.08 -0.05 -0.22 -0.04 7.38 6.98 1a5qA1 PHE 120 HZ -0.06 -0.03 -0.21 -0.04 7.32 6.98 1a5qA1 ASP 121 H -0.46 0.34 0.41 -0.55 8.40 8.14 1a5qA1 ASP 121 HA -0.13 0.02 0.50 -0.75 4.63 4.26 1a5qA1 ASP 121 HB2 -0.05 -0.08 -0.04 -0.04 2.71 2.49 1a5qA1 ASP 121 HB3 -0.14 0.09 -0.04 -0.04 2.70 2.56 1a5qA1 ALA 122 H -0.54 0.51 0.25 -0.55 8.40 8.06 1a5qA1 ALA 122 HA 0.12 0.07 0.29 -0.75 4.34 4.06 1a5qA1 ALA 122 HB3 -0.01 0.08 -0.02 -0.04 1.41 1.42 1a5qA1 SER 123 H 0.09 0.28 0.18 -0.55 8.46 8.46 1a5qA1 SER 123 HA 0.01 0.19 0.96 -0.75 4.49 4.90 1a5qA1 SER 123 HB2 0.12 0.04 -0.08 -0.04 3.95 3.98 1a5qA1 SER 123 HB3 0.30 -0.04 -0.16 -0.04 3.93 3.99 1a5qA1 VAL 124 H 0.10 0.49 0.15 -0.55 8.24 8.43 1a5qA1 VAL 124 HA 0.06 0.22 0.58 -0.75 4.13 4.23 1a5qA1 VAL 124 HB 0.03 0.07 -0.23 -0.04 2.12 1.95 1a5qA1 VAL 124 HG13 0.06 0.00 -0.09 -0.04 0.97 0.90 1a5qA1 VAL 124 HG23 0.04 0.00 0.02 -0.04 0.95 0.97