============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 17 1.040 5.308 -4.965 13.084 -99.200 -91.000 TRP6 17 1.020 4.007 -3.933 11.424 -99.200 -91.000 PHE 30 1.000 -0.523 -3.537 -6.893 -99.200 -91.000 HIS 38 0.900 7.897 12.997 6.378 -99.200 -91.000 TYR 48 0.840 8.175 -1.707 -1.029 -99.200 -91.000 PHE 49 1.000 2.373 4.948 1.848 -99.200 -91.000 PHE 52 1.000 -0.386 -5.143 6.391 -99.200 -91.000 PHE 68 1.000 11.588 -3.173 2.443 -99.200 -91.000 TYR 70 0.840 5.033 0.613 11.838 -99.200 -91.000 PHE 94 1.000 -3.018 7.101 -3.933 -99.200 -91.000 HIS 107 0.900 4.248 13.082 -6.028 -99.200 -91.000 PHE 114 1.000 -3.267 6.421 -9.975 -99.200 -91.000 TRP 117 1.040 -0.951 0.976 -4.379 -99.200 -91.000 TRP6 117 1.020 -1.089 0.765 -2.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v61A6 GLY 1 HA2 0.01 -0.11 0.21 -0.51 4.01 3.62 1v61A6 GLY 1 HA3 0.05 -0.06 0.13 -0.51 4.01 3.62 1v61A6 SER 2 H -0.00 0.13 0.09 -0.55 8.46 8.13 1v61A6 SER 2 HA -0.02 0.26 1.05 -0.75 4.49 5.02 1v61A6 SER 2 HB2 -0.02 0.01 -0.05 -0.04 3.95 3.85 1v61A6 SER 2 HB3 -0.02 -0.05 0.08 -0.04 3.93 3.90 1v61A6 SER 3 H -0.03 0.34 0.18 -0.55 8.46 8.41 1v61A6 SER 3 HA -0.01 0.16 0.77 -0.75 4.49 4.66 1v61A6 SER 3 HB2 -0.02 0.00 -0.16 -0.04 3.95 3.73 1v61A6 SER 3 HB3 -0.02 -0.00 -0.13 -0.04 3.93 3.74 1v61A6 GLY 4 H -0.01 0.19 0.12 -0.55 8.43 8.19 1v61A6 GLY 4 HA2 -0.02 0.19 0.94 -0.51 4.01 4.61 1v61A6 GLY 4 HA3 -0.01 0.02 0.32 -0.51 4.01 3.82 1v61A6 SER 5 H -0.02 0.35 0.15 -0.55 8.46 8.40 1v61A6 SER 5 HA -0.01 0.10 0.67 -0.75 4.49 4.50 1v61A6 SER 5 HB2 0.00 0.05 0.05 -0.04 3.95 4.01 1v61A6 SER 5 HB3 -0.00 0.06 -0.17 -0.04 3.93 3.77 1v61A6 SER 6 H -0.00 0.13 0.15 -0.55 8.46 8.19 1v61A6 SER 6 HA -0.01 0.26 0.85 -0.75 4.49 4.84 1v61A6 SER 6 HB2 -0.00 0.01 0.12 -0.04 3.95 4.03 1v61A6 SER 6 HB3 -0.01 0.03 0.03 -0.04 3.93 3.95 1v61A6 GLY 7 H 0.00 0.28 0.00 -0.55 8.43 8.17 1v61A6 GLY 7 HA2 0.02 0.10 0.31 -0.51 4.01 3.93 1v61A6 GLY 7 HA3 0.03 -0.00 0.46 -0.51 4.01 3.99 1v61A6 GLN 8 H 0.06 0.05 0.08 -0.55 8.47 8.12 1v61A6 GLN 8 HA 0.03 0.21 0.99 -0.75 4.36 4.83 1v61A6 GLN 8 HB2 0.12 -0.06 0.11 -0.04 2.15 2.28 1v61A6 GLN 8 HB3 0.08 0.05 0.01 -0.04 2.02 2.12 1v61A6 GLN 8 HG2 0.03 0.03 -0.00 -0.04 2.40 2.41 1v61A6 GLN 8 HG3 0.03 0.21 -0.10 -0.04 2.39 2.48 1v61A6 GLN 8 HE21 0.02 -0.10 0.01 -0.04 6.97 6.86 1v61A6 GLN 8 HE22 0.02 0.06 -0.01 -0.04 7.69 7.72 1v61A6 ILE 9 H 0.13 0.10 0.11 -0.55 8.25 8.05 1v61A6 ILE 9 HA 0.04 0.08 0.30 -0.75 4.18 3.83 1v61A6 ILE 9 HB 0.02 -0.05 0.09 -0.04 1.89 1.91 1v61A6 ILE 9 HG12 -0.07 0.06 -0.07 -0.04 1.49 1.38 1v61A6 ILE 9 HG13 -0.16 -0.00 0.02 -0.04 1.21 1.03 1v61A6 ILE 9 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 1v61A6 ILE 9 HD13 -0.49 -0.00 -0.09 -0.04 0.88 0.25 1v61A6 LEU 10 H 0.00 -0.15 -0.92 -0.55 8.37 6.76 1v61A6 LEU 10 HA -0.07 0.24 0.83 -0.75 4.35 4.59 1v61A6 LEU 10 HB2 -0.05 0.07 0.14 -0.04 1.64 1.75 1v61A6 LEU 10 HB3 -0.06 0.03 -0.07 -0.04 1.64 1.50 1v61A6 LEU 10 HG -0.01 -0.17 -0.17 -0.04 1.64 1.25 1v61A6 LEU 10 HD13 -0.01 -0.02 -0.20 -0.04 0.93 0.66 1v61A6 LEU 10 HD23 -0.03 0.08 0.01 -0.04 0.89 0.91 1v61A6 SER 11 H -0.04 0.53 -0.18 -0.55 8.46 8.22 1v61A6 SER 11 HA -0.03 0.04 0.38 -0.75 4.49 4.12 1v61A6 SER 11 HB2 -0.01 0.00 -0.40 -0.04 3.95 3.50 1v61A6 SER 11 HB3 -0.00 0.02 0.01 -0.04 3.93 3.92 1v61A6 GLU 12 H 0.00 0.12 0.28 -0.55 8.60 8.45 1v61A6 GLU 12 HA -0.00 0.16 0.59 -0.75 4.29 4.28 1v61A6 GLU 12 HB2 0.04 -0.20 0.06 -0.04 2.09 1.94 1v61A6 GLU 12 HB3 0.02 0.12 0.05 -0.04 1.99 2.14 1v61A6 GLU 12 HG2 0.01 0.01 0.09 -0.04 2.34 2.41 1v61A6 GLU 12 HG3 0.02 -0.08 0.07 -0.04 2.34 2.31 1v61A6 PRO 13 HA -0.05 0.06 0.55 -0.51 4.44 4.49 1v61A6 PRO 13 HB2 0.05 0.07 -0.06 -0.04 2.28 2.30 1v61A6 PRO 13 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 1v61A6 PRO 13 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1v61A6 PRO 13 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1v61A6 PRO 13 HD2 0.02 0.04 0.20 -0.04 3.68 3.90 1v61A6 PRO 13 HD3 0.01 0.16 0.25 -0.04 3.65 4.02 1v61A6 ILE 14 H -0.13 0.14 0.16 -0.55 8.25 7.87 1v61A6 ILE 14 HA 0.11 0.00 0.51 -0.75 4.18 4.05 1v61A6 ILE 14 HB -0.22 -0.01 0.14 -0.04 1.89 1.76 1v61A6 ILE 14 HG12 0.03 -0.09 -0.05 -0.04 1.49 1.33 1v61A6 ILE 14 HG13 -0.25 0.12 0.05 -0.04 1.21 1.08 1v61A6 ILE 14 HG23 0.38 -0.02 -0.22 -0.04 0.93 1.03 1v61A6 ILE 14 HD13 -0.15 -0.01 -0.06 -0.04 0.88 0.62 1v61A6 GLN 15 H 0.16 0.54 0.40 -0.55 8.47 9.03 1v61A6 GLN 15 HA 0.14 0.06 0.41 -0.75 4.36 4.22 1v61A6 GLN 15 HB2 0.11 0.16 0.20 -0.04 2.15 2.58 1v61A6 GLN 15 HB3 0.14 -0.12 0.13 -0.04 2.02 2.12 1v61A6 GLN 15 HG2 0.09 -0.05 0.07 -0.04 2.40 2.47 1v61A6 GLN 15 HG3 0.07 0.02 0.06 -0.04 2.39 2.50 1v61A6 GLN 15 HE21 0.04 -0.00 -0.01 -0.04 6.97 6.96 1v61A6 GLN 15 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 1v61A6 ALA 16 H 0.14 0.17 0.13 -0.55 8.40 8.29 1v61A6 ALA 16 HA 0.14 -0.00 0.37 -0.75 4.34 4.10 1v61A6 ALA 16 HB3 0.27 -0.02 0.04 -0.04 1.41 1.67 1v61A6 TRP 17 H 0.38 0.26 -0.98 -0.55 7.97 7.08 1v61A6 TRP 17 HA -0.41 -0.09 0.28 -0.75 4.62 3.66 1v61A6 TRP 17 HB2 -0.03 -0.09 0.04 -0.04 3.23 3.12 1v61A6 TRP 17 HB3 -0.03 0.05 0.12 -0.04 3.23 3.33 1v61A6 TRP 17 HD1 -0.06 0.07 -0.10 -0.04 7.22 7.10 1v61A6 TRP 17 HE1 -0.04 -0.09 -0.46 -0.04 10.20 9.57 1v61A6 TRP 17 HE3 -0.21 0.01 -0.05 -0.04 7.59 7.30 1v61A6 TRP 17 HZ2 0.06 -0.01 -0.16 -0.04 7.44 7.29 1v61A6 TRP 17 HZ3 0.21 -0.03 -0.07 -0.04 7.13 7.20 1v61A6 TRP 17 HH2 0.07 -0.03 -0.06 -0.04 7.19 7.13 1v61A6 GLU 18 H -0.52 -0.00 0.16 -0.55 8.60 7.69 1v61A6 GLU 18 HA -0.04 0.11 0.47 -0.75 4.29 4.08 1v61A6 GLU 18 HB2 -0.26 -0.03 -0.04 -0.04 2.09 1.72 1v61A6 GLU 18 HB3 -0.10 -0.05 0.10 -0.04 1.99 1.90 1v61A6 GLU 18 HG2 -0.04 0.08 0.08 -0.04 2.34 2.41 1v61A6 GLU 18 HG3 -0.17 -0.00 0.10 -0.04 2.34 2.22 1v61A6 GLY 19 H -0.02 0.10 0.12 -0.55 8.43 8.08 1v61A6 GLY 19 HA2 0.06 0.05 0.36 -0.51 4.01 3.97 1v61A6 GLY 19 HA3 0.01 -0.01 0.38 -0.51 4.01 3.88 1v61A6 ASP 20 H 0.15 0.36 0.38 -0.55 8.40 8.74 1v61A6 ASP 20 HA 0.05 0.07 0.48 -0.75 4.63 4.48 1v61A6 ASP 20 HB2 -0.18 0.03 -0.54 -0.04 2.71 1.99 1v61A6 ASP 20 HB3 -0.02 -0.04 -0.22 -0.04 2.70 2.37 1v61A6 ASP 21 H 0.14 0.21 0.12 -0.55 8.40 8.32 1v61A6 ASP 21 HA 0.18 0.22 0.94 -0.75 4.63 5.22 1v61A6 ASP 21 HB2 0.09 0.06 0.15 -0.04 2.71 2.97 1v61A6 ASP 21 HB3 0.08 -0.15 -0.01 -0.04 2.70 2.58 1v61A6 ILE 22 H 0.08 0.27 0.17 -0.55 8.25 8.22 1v61A6 ILE 22 HA 0.55 0.16 0.60 -0.75 4.18 4.73 1v61A6 ILE 22 HB -0.88 0.06 0.05 -0.04 1.89 1.07 1v61A6 ILE 22 HG12 0.03 -0.00 0.02 -0.04 1.49 1.50 1v61A6 ILE 22 HG13 0.32 -0.02 0.06 -0.04 1.21 1.53 1v61A6 ILE 22 HG23 -0.29 0.04 -0.08 -0.04 0.93 0.57 1v61A6 ILE 22 HD13 -1.54 0.02 -0.02 -0.04 0.88 -0.70 1v61A6 LYS 23 H 0.01 0.04 -0.10 -0.55 8.42 7.82 1v61A6 LYS 23 HA -0.13 0.25 0.67 -0.75 4.32 4.35 1v61A6 LYS 23 HB2 -0.03 0.01 -0.01 -0.04 1.87 1.79 1v61A6 LYS 23 HB3 -0.07 0.09 0.11 -0.04 1.79 1.88 1v61A6 LYS 23 HG2 -0.07 0.07 -0.02 -0.04 1.46 1.40 1v61A6 LYS 23 HG3 -0.12 0.02 -0.13 -0.04 1.46 1.18 1v61A6 LYS 23 HD2 -0.08 -0.20 0.06 -0.04 1.69 1.42 1v61A6 LYS 23 HD3 -0.02 0.00 0.05 -0.04 1.68 1.67 1v61A6 LYS 23 HE2 -0.04 0.04 -0.01 -0.04 2.99 2.94 1v61A6 LYS 23 HE3 -0.08 0.05 -0.05 -0.04 2.99 2.87 1v61A6 THR 24 H 0.08 0.04 -0.63 -0.55 8.28 7.22 1v61A6 THR 24 HA 0.02 0.20 0.59 -0.75 4.39 4.44 1v61A6 THR 24 HB 0.06 -0.14 0.00 -0.04 4.32 4.20 1v61A6 THR 24 HG23 0.10 -0.04 -0.04 -0.04 1.22 1.21 1v61A6 LEU 25 H 0.11 0.02 -0.42 -0.55 8.37 7.54 1v61A6 LEU 25 HA 0.13 0.09 0.44 -0.75 4.35 4.25 1v61A6 LEU 25 HB2 0.38 0.04 0.09 -0.04 1.64 2.12 1v61A6 LEU 25 HB3 0.44 -0.05 -0.04 -0.04 1.64 1.95 1v61A6 LEU 25 HG 0.30 0.06 0.01 -0.04 1.64 1.97 1v61A6 LEU 25 HD13 0.55 -0.02 -0.03 -0.04 0.93 1.39 1v61A6 LEU 25 HD23 0.14 0.00 -0.07 -0.04 0.89 0.92 1v61A6 GLY 26 H -0.14 0.08 -0.14 -0.55 8.43 7.68 1v61A6 GLY 26 HA2 -0.04 0.17 0.43 -0.51 4.01 4.06 1v61A6 GLY 26 HA3 -0.01 0.14 0.38 -0.51 4.01 4.01 1v61A6 ASN 27 H -0.12 0.39 0.20 -0.55 8.53 8.45 1v61A6 ASN 27 HA -0.33 0.12 0.74 -0.75 4.76 4.54 1v61A6 ASN 27 HB2 -0.12 0.04 -0.02 -0.04 2.88 2.74 1v61A6 ASN 27 HB3 -0.11 0.07 -0.19 -0.04 2.79 2.52 1v61A6 ASN 27 HD21 -0.06 0.01 -0.11 -0.04 7.03 6.83 1v61A6 ASN 27 HD22 -0.04 0.01 -0.04 -0.04 7.74 7.64 1v61A6 VAL 28 H -0.27 0.14 0.05 -0.55 8.24 7.61 1v61A6 VAL 28 HA 0.18 0.02 0.24 -0.75 4.13 3.82 1v61A6 VAL 28 HB -0.06 0.05 0.13 -0.04 2.12 2.19 1v61A6 VAL 28 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.75 1v61A6 VAL 28 HG23 -0.04 -0.01 -0.06 -0.04 0.95 0.80 1v61A6 ILE 29 H 0.04 0.89 0.61 -0.55 8.25 9.24 1v61A6 ILE 29 HA -0.05 0.10 0.39 -0.75 4.18 3.87 1v61A6 ILE 29 HB -0.09 -0.02 0.27 -0.04 1.89 2.01 1v61A6 ILE 29 HG12 -0.06 0.02 0.02 -0.04 1.49 1.44 1v61A6 ILE 29 HG13 -0.03 0.15 0.03 -0.04 1.21 1.32 1v61A6 ILE 29 HG23 -0.18 -0.03 -0.03 -0.04 0.93 0.65 1v61A6 ILE 29 HD13 -0.04 -0.06 -0.07 -0.04 0.88 0.67 1v61A6 PHE 30 H -0.27 0.08 0.16 -0.55 8.34 7.77 1v61A6 PHE 30 HA -0.21 0.25 0.94 -0.75 4.62 4.85 1v61A6 PHE 30 HB2 -0.47 0.05 -0.10 -0.04 3.15 2.59 1v61A6 PHE 30 HB3 -1.21 -0.08 0.08 -0.04 3.06 1.81 1v61A6 PHE 30 HD2 -0.38 0.06 -0.12 -0.04 7.28 6.80 1v61A6 PHE 30 HE2 0.08 -0.07 -0.05 -0.04 7.38 7.30 1v61A6 PHE 30 HZ 0.04 -0.11 -0.03 -0.04 7.32 7.18 1v61A6 MET 31 H -0.45 0.27 0.15 -0.55 8.47 7.89 1v61A6 MET 31 HA 0.35 0.38 1.15 -0.75 4.52 5.64 1v61A6 MET 31 HB2 -0.25 0.00 -0.01 -0.04 2.15 1.85 1v61A6 MET 31 HB3 -0.06 -0.05 -0.12 -0.04 2.03 1.77 1v61A6 MET 31 HG2 -0.22 0.00 0.09 -0.04 2.63 2.46 1v61A6 MET 31 HG3 -0.27 -0.05 -0.22 -0.04 2.56 1.97 1v61A6 MET 31 HE3 -0.02 -0.02 -0.12 -0.04 2.10 1.89 1v61A6 SER 32 H 0.05 0.37 0.29 -0.55 8.46 8.63 1v61A6 SER 32 HA -0.05 0.11 0.56 -0.75 4.49 4.35 1v61A6 SER 32 HB2 0.26 0.08 -0.34 -0.04 3.95 3.90 1v61A6 SER 32 HB3 0.32 0.01 -0.17 -0.04 3.93 4.05 1v61A6 GLN 33 H 0.19 0.13 0.15 -0.55 8.47 8.38 1v61A6 GLN 33 HA 0.34 0.17 0.73 -0.75 4.36 4.84 1v61A6 GLN 33 HB2 0.28 -0.05 0.17 -0.04 2.15 2.50 1v61A6 GLN 33 HB3 0.13 -0.02 0.17 -0.04 2.02 2.26 1v61A6 GLN 33 HG2 0.12 0.09 -0.01 -0.04 2.40 2.56 1v61A6 GLN 33 HG3 0.28 -0.03 -0.02 -0.04 2.39 2.58 1v61A6 GLN 33 HE21 -0.04 -0.02 -0.05 -0.04 6.97 6.82 1v61A6 GLN 33 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 1v61A6 VAL 34 H -0.04 0.50 0.51 -0.55 8.24 8.66 1v61A6 VAL 34 HA -0.08 0.19 0.93 -0.75 4.13 4.42 1v61A6 VAL 34 HB -0.34 0.02 0.13 -0.04 2.12 1.89 1v61A6 VAL 34 HG13 -0.26 0.02 -0.16 -0.04 0.97 0.52 1v61A6 VAL 34 HG23 -0.67 0.00 -0.09 -0.04 0.95 0.15 1v61A6 VAL 35 H -0.13 0.29 0.20 -0.55 8.24 8.04 1v61A6 VAL 35 HA -0.11 0.26 0.95 -0.75 4.13 4.48 1v61A6 VAL 35 HB -0.01 -0.04 0.05 -0.04 2.12 2.07 1v61A6 VAL 35 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.73 1v61A6 VAL 35 HG23 -0.04 0.01 -0.24 -0.04 0.95 0.63 1v61A6 MET 36 H -0.18 0.80 0.27 -0.55 8.47 8.82 1v61A6 MET 36 HA -0.13 0.42 1.11 -0.75 4.52 5.18 1v61A6 MET 36 HB2 -0.33 -0.02 -0.27 -0.04 2.15 1.49 1v61A6 MET 36 HB3 -0.37 -0.04 -0.03 -0.04 2.03 1.55 1v61A6 MET 36 HG2 -0.14 0.16 -0.24 -0.04 2.63 2.36 1v61A6 MET 36 HG3 -0.05 -0.07 -0.15 -0.04 2.56 2.24 1v61A6 MET 36 HE3 0.01 -0.02 -0.11 -0.04 2.10 1.94 1v61A6 GLN 37 H -0.07 0.19 0.18 -0.55 8.47 8.22 1v61A6 GLN 37 HA -0.22 0.24 0.95 -0.75 4.36 4.57 1v61A6 GLN 37 HB2 -0.04 -0.06 -0.05 -0.04 2.15 1.95 1v61A6 GLN 37 HB3 -0.02 0.02 -0.14 -0.04 2.02 1.83 1v61A6 GLN 37 HG2 -0.06 -0.07 0.09 -0.04 2.40 2.32 1v61A6 GLN 37 HG3 -0.04 0.21 -0.08 -0.04 2.39 2.45 1v61A6 GLN 37 HE21 0.01 -0.13 -0.06 -0.04 6.97 6.74 1v61A6 GLN 37 HE22 -0.01 0.10 -0.17 -0.04 7.69 7.57 1v61A6 HIS 38 H -0.10 0.06 0.05 -0.55 8.41 7.88 1v61A6 HIS 38 HA 0.00 0.22 0.58 -0.75 4.63 4.68 1v61A6 HIS 38 HB2 -0.00 -0.12 0.11 -0.04 3.26 3.21 1v61A6 HIS 38 HB3 -0.00 0.09 0.01 -0.04 3.20 3.26 1v61A6 HIS 38 HD2 -0.00 -0.03 0.01 -0.04 6.97 6.90 1v61A6 HIS 38 HE1 0.01 0.00 -0.07 -0.04 7.75 7.65 1v61A6 GLY 39 H 0.12 0.09 -0.16 -0.55 8.43 7.93 1v61A6 GLY 39 HA2 0.03 0.01 0.35 -0.51 4.01 3.90 1v61A6 GLY 39 HA3 0.04 0.12 0.32 -0.51 4.01 3.98 1v61A6 ALA 40 H 0.02 0.08 -0.03 -0.55 8.40 7.93 1v61A6 ALA 40 HA 0.01 -0.04 0.32 -0.75 4.34 3.87 1v61A6 ALA 40 HB3 0.01 0.03 -0.09 -0.04 1.41 1.32 1v61A6 CYS 41 H 0.01 0.01 -0.07 -0.55 8.50 7.90 1v61A6 CYS 41 HA 0.02 0.30 0.88 -0.75 4.58 5.03 1v61A6 CYS 41 HB2 0.07 -0.14 -0.19 -0.04 2.97 2.66 1v61A6 CYS 41 HB3 0.04 -0.10 0.10 -0.04 2.97 2.97 1v61A6 GLU 42 H 0.01 0.07 0.03 -0.55 8.60 8.17 1v61A6 GLU 42 HA -0.00 0.23 0.81 -0.75 4.29 4.58 1v61A6 GLU 42 HB2 0.01 -0.03 0.00 -0.04 2.09 2.03 1v61A6 GLU 42 HB3 -0.00 -0.00 0.09 -0.04 1.99 2.04 1v61A6 GLU 42 HG2 0.00 0.19 -0.01 -0.04 2.34 2.49 1v61A6 GLU 42 HG3 0.00 -0.01 -0.02 -0.04 2.34 2.28 1v61A6 GLU 43 H -0.01 0.21 0.15 -0.55 8.60 8.41 1v61A6 GLU 43 HA -0.03 0.21 0.82 -0.75 4.29 4.54 1v61A6 GLU 43 HB2 -0.02 0.09 0.05 -0.04 2.09 2.17 1v61A6 GLU 43 HB3 -0.03 -0.10 0.19 -0.04 1.99 2.01 1v61A6 GLU 43 HG2 -0.01 -0.18 -0.70 -0.04 2.34 1.40 1v61A6 GLU 43 HG3 -0.02 0.03 -0.08 -0.04 2.34 2.24 1v61A6 LYS 44 H -0.05 0.11 0.12 -0.55 8.42 8.04 1v61A6 LYS 44 HA -0.07 0.02 0.28 -0.75 4.32 3.79 1v61A6 LYS 44 HB2 -0.06 0.02 0.05 -0.04 1.87 1.84 1v61A6 LYS 44 HB3 -0.07 -0.01 -0.03 -0.04 1.79 1.64 1v61A6 LYS 44 HG2 -0.15 0.02 0.02 -0.04 1.46 1.32 1v61A6 LYS 44 HG3 -0.08 -0.00 0.08 -0.04 1.46 1.42 1v61A6 LYS 44 HD2 -0.08 0.01 -0.01 -0.04 1.69 1.57 1v61A6 LYS 44 HD3 -0.13 -0.01 -0.03 -0.04 1.68 1.47 1v61A6 LYS 44 HE2 -0.10 0.02 0.00 -0.04 2.99 2.87 1v61A6 LYS 44 HE3 -0.10 0.01 -0.02 -0.04 2.99 2.84 1v61A6 GLU 45 H -0.06 0.09 -0.09 -0.55 8.60 7.99 1v61A6 GLU 45 HA -0.04 0.22 1.01 -0.75 4.29 4.73 1v61A6 GLU 45 HB2 -0.11 -0.17 -0.34 -0.04 2.09 1.43 1v61A6 GLU 45 HB3 -0.13 0.21 0.15 -0.04 1.99 2.18 1v61A6 GLU 45 HG2 -0.04 0.13 -0.18 -0.04 2.34 2.21 1v61A6 GLU 45 HG3 -0.10 -0.17 0.07 -0.04 2.34 2.11 1v61A6 GLU 46 H -0.03 0.16 -0.01 -0.55 8.60 8.18 1v61A6 GLU 46 HA -0.05 0.13 0.71 -0.75 4.29 4.32 1v61A6 GLU 46 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.12 1v61A6 GLU 46 HB3 0.00 0.01 -0.02 -0.04 1.99 1.94 1v61A6 GLU 46 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.25 1v61A6 GLU 46 HG3 -0.02 0.14 -0.08 -0.04 2.34 2.34 1v61A6 ARG 47 H -0.05 0.89 0.52 -0.55 8.46 9.26 1v61A6 ARG 47 HA 0.07 0.08 0.70 -0.75 4.34 4.42 1v61A6 ARG 47 HB2 -0.14 0.01 -0.16 -0.04 1.90 1.56 1v61A6 ARG 47 HB3 -0.10 -0.02 -0.01 -0.04 1.80 1.63 1v61A6 ARG 47 HG2 0.09 0.10 0.35 -0.04 1.67 2.17 1v61A6 ARG 47 HG3 0.01 0.09 0.04 -0.04 1.67 1.77 1v61A6 ARG 47 HD2 0.11 -0.05 -0.02 -0.04 3.22 3.21 1v61A6 ARG 47 HD3 0.10 -0.03 -0.08 -0.04 3.22 3.17 1v61A6 TYR 48 H 0.24 0.63 0.34 -0.55 8.29 8.95 1v61A6 TYR 48 HA 0.03 0.21 1.09 -0.75 4.56 5.14 1v61A6 TYR 48 HB2 0.12 -0.01 -0.01 -0.04 3.06 3.12 1v61A6 TYR 48 HB3 -0.00 -0.06 -0.01 -0.04 2.98 2.87 1v61A6 TYR 48 HD2 -0.20 0.03 -0.14 -0.04 7.15 6.80 1v61A6 TYR 48 HE2 -0.06 -0.04 -0.14 -0.04 6.85 6.57 1v61A6 PHE 49 H 0.03 0.30 0.28 -0.55 8.34 8.41 1v61A6 PHE 49 HA 0.03 0.37 1.16 -0.75 4.62 5.42 1v61A6 PHE 49 HB2 -0.28 -0.03 0.16 -0.04 3.15 2.96 1v61A6 PHE 49 HB3 -0.20 0.01 -0.04 -0.04 3.06 2.78 1v61A6 PHE 49 HD2 -0.23 0.09 -0.15 -0.04 7.28 6.95 1v61A6 PHE 49 HE2 -0.10 0.00 -0.11 -0.04 7.38 7.14 1v61A6 PHE 49 HZ -0.09 0.03 -0.12 -0.04 7.32 7.11 1v61A6 LEU 50 H 0.11 1.14 0.34 -0.55 8.37 9.42 1v61A6 LEU 50 HA 0.24 0.17 0.96 -0.75 4.35 4.97 1v61A6 LEU 50 HB2 0.07 -0.06 0.04 -0.04 1.64 1.66 1v61A6 LEU 50 HB3 0.25 0.02 -0.05 -0.04 1.64 1.82 1v61A6 LEU 50 HG 0.11 0.10 -0.21 -0.04 1.64 1.60 1v61A6 LEU 50 HD13 0.09 -0.00 -0.13 -0.04 0.93 0.85 1v61A6 LEU 50 HD23 -0.02 0.03 -0.51 -0.04 0.89 0.35 1v61A6 LEU 51 H 0.15 0.32 0.12 -0.55 8.37 8.42 1v61A6 LEU 51 HA 0.14 0.20 0.99 -0.75 4.35 4.92 1v61A6 LEU 51 HB2 -0.16 0.13 0.14 -0.04 1.64 1.71 1v61A6 LEU 51 HB3 -0.21 -0.07 0.25 -0.04 1.64 1.56 1v61A6 LEU 51 HG 0.04 -0.17 0.02 -0.04 1.64 1.49 1v61A6 LEU 51 HD13 0.23 0.00 -0.08 -0.04 0.93 1.04 1v61A6 LEU 51 HD23 0.04 0.02 0.01 -0.04 0.89 0.92 1v61A6 PHE 52 H 0.18 0.54 0.36 -0.55 8.34 8.87 1v61A6 PHE 52 HA -0.00 0.40 0.62 -0.75 4.62 4.88 1v61A6 PHE 52 HB2 0.06 -0.06 0.12 -0.04 3.15 3.23 1v61A6 PHE 52 HB3 0.04 0.00 0.02 -0.04 3.06 3.08 1v61A6 PHE 52 HD2 0.08 -0.06 -0.49 -0.04 7.28 6.76 1v61A6 PHE 52 HE2 0.11 -0.01 -0.08 -0.04 7.38 7.36 1v61A6 PHE 52 HZ -0.04 0.01 -0.06 -0.04 7.32 7.18 1v61A6 SER 53 H 0.11 -0.02 -0.15 -0.55 8.46 7.86 1v61A6 SER 53 HA 0.03 0.01 0.26 -0.75 4.49 4.03 1v61A6 SER 53 HB2 -0.00 0.01 0.12 -0.04 3.95 4.03 1v61A6 SER 53 HB3 0.02 0.01 -0.37 -0.04 3.93 3.55 1v61A6 SER 54 H 0.09 -0.18 -0.00 -0.55 8.46 7.81 1v61A6 SER 54 HA 0.04 0.16 0.37 -0.75 4.49 4.30 1v61A6 SER 54 HB2 0.08 0.11 -0.56 -0.04 3.95 3.55 1v61A6 SER 54 HB3 0.08 -0.06 -0.16 -0.04 3.93 3.75 1v61A6 VAL 55 H 0.09 0.05 0.15 -0.55 8.24 7.98 1v61A6 VAL 55 HA -0.01 0.25 0.99 -0.75 4.13 4.61 1v61A6 VAL 55 HB 0.03 0.09 -0.19 -0.04 2.12 2.01 1v61A6 VAL 55 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.90 1v61A6 VAL 55 HG23 -0.04 0.00 -0.31 -0.04 0.95 0.56 1v61A6 LEU 56 H -0.08 1.04 0.31 -0.55 8.37 9.09 1v61A6 LEU 56 HA -0.09 0.17 0.97 -0.75 4.35 4.65 1v61A6 LEU 56 HB2 -0.07 -0.01 -0.02 -0.04 1.64 1.50 1v61A6 LEU 56 HB3 -0.19 -0.00 0.19 -0.04 1.64 1.60 1v61A6 LEU 56 HG -0.49 0.02 -0.08 -0.04 1.64 1.05 1v61A6 LEU 56 HD13 -1.20 -0.00 -0.28 -0.04 0.93 -0.59 1v61A6 LEU 56 HD23 -0.19 0.02 -0.18 -0.04 0.89 0.51 1v61A6 ILE 57 H -0.31 0.66 0.30 -0.55 8.25 8.35 1v61A6 ILE 57 HA -0.01 0.11 0.67 -0.75 4.18 4.19 1v61A6 ILE 57 HB -0.33 -0.03 0.16 -0.04 1.89 1.64 1v61A6 ILE 57 HG12 -0.82 -0.02 -0.08 -0.04 1.49 0.53 1v61A6 ILE 57 HG13 -1.56 0.00 -0.03 -0.04 1.21 -0.42 1v61A6 ILE 57 HG23 0.42 -0.00 -0.10 -0.04 0.93 1.20 1v61A6 ILE 57 HD13 0.29 0.00 -0.10 -0.04 0.88 1.04 1v61A6 MET 58 H 0.00 0.38 0.37 -0.55 8.47 8.68 1v61A6 MET 58 HA 0.25 0.35 1.29 -0.75 4.52 5.65 1v61A6 MET 58 HB2 -0.00 -0.18 0.22 -0.04 2.15 2.15 1v61A6 MET 58 HB3 0.31 0.05 0.09 -0.04 2.03 2.44 1v61A6 MET 58 HG2 -0.64 -0.01 -0.21 -0.04 2.63 1.73 1v61A6 MET 58 HG3 -0.22 0.15 -0.05 -0.04 2.56 2.40 1v61A6 MET 58 HE3 -0.11 -0.03 -0.29 -0.04 2.10 1.63 1v61A6 LEU 59 H 0.27 0.73 0.43 -0.55 8.37 9.25 1v61A6 LEU 59 HA 0.24 0.40 1.03 -0.75 4.35 5.26 1v61A6 LEU 59 HB2 0.16 -0.02 -0.02 -0.04 1.64 1.72 1v61A6 LEU 59 HB3 0.27 -0.10 -0.04 -0.04 1.64 1.73 1v61A6 LEU 59 HG 0.27 -0.05 -0.26 -0.04 1.64 1.56 1v61A6 LEU 59 HD13 0.31 -0.01 -0.45 -0.04 0.93 0.74 1v61A6 LEU 59 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.60 1v61A6 SER 60 H 0.27 0.19 0.33 -0.55 8.46 8.71 1v61A6 SER 60 HA 0.17 0.09 0.88 -0.75 4.49 4.87 1v61A6 SER 60 HB2 0.08 0.03 -0.09 -0.04 3.95 3.93 1v61A6 SER 60 HB3 0.09 0.08 0.04 -0.04 3.93 4.10 1v61A6 ALA 61 H 0.07 0.16 0.10 -0.55 8.40 8.18 1v61A6 ALA 61 HA -0.19 0.12 0.64 -0.75 4.34 4.16 1v61A6 ALA 61 HB3 -0.26 -0.01 0.09 -0.04 1.41 1.19 1v61A6 SER 62 H -0.06 0.23 0.18 -0.55 8.46 8.27 1v61A6 SER 62 HA -0.00 0.05 0.24 -0.75 4.49 4.03 1v61A6 SER 62 HB2 -0.04 0.15 0.07 -0.04 3.95 4.10 1v61A6 SER 62 HB3 -0.02 0.02 -0.07 -0.04 3.93 3.81 1v61A6 PRO 63 HA -0.02 0.11 0.53 -0.51 4.44 4.54 1v61A6 PRO 63 HB2 -0.01 0.02 0.25 -0.04 2.28 2.50 1v61A6 PRO 63 HB3 -0.01 0.02 0.14 -0.04 2.02 2.12 1v61A6 PRO 63 HG2 -0.00 0.04 0.07 -0.04 2.03 2.10 1v61A6 PRO 63 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1v61A6 PRO 63 HD2 -0.01 0.12 0.09 -0.04 3.68 3.85 1v61A6 PRO 63 HD3 0.00 0.10 0.16 -0.04 3.65 3.87 1v61A6 ARG 64 H -0.05 0.53 -0.47 -0.55 8.46 7.91 1v61A6 ARG 64 HA -0.04 -0.02 0.26 -0.75 4.34 3.79 1v61A6 ARG 64 HB2 -0.02 0.08 -0.46 -0.04 1.90 1.46 1v61A6 ARG 64 HB3 -0.03 0.05 0.04 -0.04 1.80 1.82 1v61A6 ARG 64 HG2 -0.03 -0.07 0.10 -0.04 1.67 1.63 1v61A6 ARG 64 HG3 -0.02 0.05 0.15 -0.04 1.67 1.81 1v61A6 ARG 64 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 1v61A6 ARG 64 HD3 -0.02 -0.04 0.03 -0.04 3.22 3.14 1v61A6 MET 65 H -0.08 0.14 0.09 -0.55 8.47 8.07 1v61A6 MET 65 HA -0.19 0.00 0.27 -0.75 4.52 3.86 1v61A6 MET 65 HB2 -0.14 -0.16 0.16 -0.04 2.15 1.97 1v61A6 MET 65 HB3 -0.09 -0.00 -0.01 -0.04 2.03 1.88 1v61A6 MET 65 HG2 -0.06 0.00 -0.64 -0.04 2.63 1.89 1v61A6 MET 65 HG3 -0.08 0.15 -0.17 -0.04 2.56 2.42 1v61A6 MET 65 HE3 -0.05 -0.02 0.03 -0.04 2.10 2.01 1v61A6 SER 66 H -0.16 -0.05 0.11 -0.55 8.46 7.81 1v61A6 SER 66 HA -0.10 -0.15 0.44 -0.75 4.49 3.92 1v61A6 SER 66 HB2 -0.06 0.32 -0.31 -0.04 3.95 3.85 1v61A6 SER 66 HB3 -0.05 0.00 0.10 -0.04 3.93 3.94 1v61A6 GLY 67 H -0.10 -0.03 0.07 -0.55 8.43 7.82 1v61A6 GLY 67 HA2 0.02 -0.09 0.34 -0.51 4.01 3.76 1v61A6 GLY 67 HA3 -0.02 0.16 0.32 -0.51 4.01 3.97 1v61A6 PHE 68 H 0.23 0.10 0.12 -0.55 8.34 8.24 1v61A6 PHE 68 HA 0.02 0.25 0.80 -0.75 4.62 4.94 1v61A6 PHE 68 HB2 0.06 -0.01 0.00 -0.04 3.15 3.16 1v61A6 PHE 68 HB3 0.10 -0.01 -0.06 -0.04 3.06 3.04 1v61A6 PHE 68 HD2 -0.01 -0.06 -0.18 -0.04 7.28 6.99 1v61A6 PHE 68 HE2 -0.30 -0.03 -0.10 -0.04 7.38 6.91 1v61A6 PHE 68 HZ -0.42 0.03 -0.09 -0.04 7.32 6.80 1v61A6 MET 69 H 0.26 0.16 0.22 -0.55 8.47 8.57 1v61A6 MET 69 HA 0.21 0.21 1.12 -0.75 4.52 5.31 1v61A6 MET 69 HB2 0.10 -0.01 -0.01 -0.04 2.15 2.19 1v61A6 MET 69 HB3 0.12 0.09 0.20 -0.04 2.03 2.40 1v61A6 MET 69 HG2 0.12 -0.02 -0.35 -0.04 2.63 2.33 1v61A6 MET 69 HG3 0.16 0.09 -0.16 -0.04 2.56 2.61 1v61A6 MET 69 HE3 0.07 0.00 -0.08 -0.04 2.10 2.05 1v61A6 TYR 70 H 0.38 1.11 0.31 -0.55 8.29 9.55 1v61A6 TYR 70 HA 0.23 0.24 0.86 -0.75 4.56 5.13 1v61A6 TYR 70 HB2 0.55 -0.09 0.01 -0.04 3.06 3.49 1v61A6 TYR 70 HB3 0.31 0.05 0.15 -0.04 2.98 3.44 1v61A6 TYR 70 HD2 0.32 -0.01 -0.18 -0.04 7.15 7.24 1v61A6 TYR 70 HE2 -0.11 -0.02 -0.19 -0.04 6.85 6.50 1v61A6 GLN 71 H -0.16 0.35 0.22 -0.55 8.47 8.34 1v61A6 GLN 71 HA -0.07 0.14 0.66 -0.75 4.36 4.34 1v61A6 GLN 71 HB2 -0.06 -0.06 0.14 -0.04 2.15 2.13 1v61A6 GLN 71 HB3 -0.02 0.00 -0.02 -0.04 2.02 1.94 1v61A6 GLN 71 HG2 0.05 0.00 -0.23 -0.04 2.40 2.18 1v61A6 GLN 71 HG3 0.06 0.01 -0.11 -0.04 2.39 2.31 1v61A6 GLN 71 HE21 0.06 -0.00 -0.20 -0.04 6.97 6.79 1v61A6 GLN 71 HE22 0.05 -0.01 -0.07 -0.04 7.69 7.61 1v61A6 GLY 72 H -0.37 0.17 0.22 -0.55 8.43 7.90 1v61A6 GLY 72 HA2 -0.38 0.18 0.64 -0.51 4.01 3.95 1v61A6 GLY 72 HA3 -0.18 0.05 0.28 -0.51 4.01 3.65 1v61A6 LYS 73 H -0.07 0.27 0.16 -0.55 8.42 8.23 1v61A6 LYS 73 HA -0.08 0.29 0.91 -0.75 4.32 4.69 1v61A6 LYS 73 HB2 0.02 -0.04 -0.10 -0.04 1.87 1.71 1v61A6 LYS 73 HB3 0.21 0.00 -0.22 -0.04 1.79 1.74 1v61A6 LYS 73 HG2 0.03 -0.00 0.01 -0.04 1.46 1.46 1v61A6 LYS 73 HG3 -0.01 0.02 -0.24 -0.04 1.46 1.19 1v61A6 LYS 73 HD2 -0.03 0.02 -0.10 -0.04 1.69 1.55 1v61A6 LYS 73 HD3 -0.01 -0.03 -0.15 -0.04 1.68 1.45 1v61A6 LYS 73 HE2 -0.21 -0.02 -0.12 -0.04 2.99 2.60 1v61A6 LYS 73 HE3 -0.07 0.00 -0.09 -0.04 2.99 2.79 1v61A6 ILE 74 H -0.11 0.35 0.15 -0.55 8.25 8.10 1v61A6 ILE 74 HA -0.04 0.27 0.98 -0.75 4.18 4.63 1v61A6 ILE 74 HB -0.11 -0.07 0.06 -0.04 1.89 1.72 1v61A6 ILE 74 HG12 -0.06 0.06 -0.30 -0.04 1.49 1.15 1v61A6 ILE 74 HG13 -0.14 -0.02 -0.24 -0.04 1.21 0.76 1v61A6 ILE 74 HG23 -0.03 0.04 -0.19 -0.04 0.93 0.71 1v61A6 ILE 74 HD13 -0.08 0.02 -0.09 -0.04 0.88 0.68 1v61A6 PRO 75 HA -0.00 0.15 0.76 -0.51 4.44 4.84 1v61A6 PRO 75 HB2 0.00 -0.09 0.11 -0.04 2.28 2.26 1v61A6 PRO 75 HB3 0.00 0.09 0.12 -0.04 2.02 2.19 1v61A6 PRO 75 HG2 -0.01 -0.02 0.12 -0.04 2.03 2.08 1v61A6 PRO 75 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1v61A6 PRO 75 HD2 -0.02 0.10 0.18 -0.04 3.68 3.90 1v61A6 PRO 75 HD3 -0.02 0.27 0.18 -0.04 3.65 4.03 1v61A6 ILE 76 H 0.01 1.01 0.31 -0.55 8.25 9.03 1v61A6 ILE 76 HA 0.01 0.01 0.24 -0.75 4.18 3.68 1v61A6 ILE 76 HB 0.02 0.08 0.01 -0.04 1.89 1.95 1v61A6 ILE 76 HG12 0.02 -0.08 -0.69 -0.04 1.49 0.70 1v61A6 ILE 76 HG13 0.04 -0.14 -0.26 -0.04 1.21 0.81 1v61A6 ILE 76 HG23 0.01 0.04 -0.28 -0.04 0.93 0.67 1v61A6 ILE 76 HD13 0.04 0.02 -0.16 -0.04 0.88 0.74 1v61A6 ALA 77 H 0.01 -0.06 -0.46 -0.55 8.40 7.34 1v61A6 ALA 77 HA 0.00 0.20 0.41 -0.75 4.34 4.20 1v61A6 ALA 77 HB3 0.00 -0.02 0.08 -0.04 1.41 1.44 1v61A6 GLY 78 H 0.00 -0.03 0.00 -0.55 8.43 7.86 1v61A6 GLY 78 HA2 0.00 0.09 0.38 -0.51 4.01 3.97 1v61A6 GLY 78 HA3 0.00 -0.14 0.27 -0.51 4.01 3.63 1v61A6 MET 79 H 0.00 0.13 -0.77 -0.55 8.47 7.29 1v61A6 MET 79 HA 0.01 0.14 0.39 -0.75 4.52 4.30 1v61A6 MET 79 HB2 0.00 -0.00 -0.19 -0.04 2.15 1.92 1v61A6 MET 79 HB3 0.01 0.28 0.05 -0.04 2.03 2.33 1v61A6 MET 79 HG2 0.03 -0.03 -0.26 -0.04 2.63 2.33 1v61A6 MET 79 HG3 0.03 -0.01 -0.09 -0.04 2.56 2.45 1v61A6 MET 79 HE3 -0.04 0.04 -0.30 -0.04 2.10 1.76 1v61A6 VAL 80 H 0.03 0.33 0.20 -0.55 8.24 8.25 1v61A6 VAL 80 HA 0.02 0.27 0.94 -0.75 4.13 4.60 1v61A6 VAL 80 HB 0.02 -0.23 -0.04 -0.04 2.12 1.83 1v61A6 VAL 80 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 1v61A6 VAL 80 HG23 0.01 0.08 -0.20 -0.04 0.95 0.80 1v61A6 VAL 81 H 0.01 0.33 0.08 -0.55 8.24 8.11 1v61A6 VAL 81 HA 0.08 0.25 1.03 -0.75 4.13 4.73 1v61A6 VAL 81 HB -0.03 0.10 0.02 -0.04 2.12 2.16 1v61A6 VAL 81 HG13 -0.17 -0.03 -0.22 -0.04 0.97 0.51 1v61A6 VAL 81 HG23 0.04 0.01 -0.11 -0.04 0.95 0.85 1v61A6 ASN 82 H 0.08 0.14 0.12 -0.55 8.53 8.32 1v61A6 ASN 82 HA 0.01 0.08 0.39 -0.75 4.76 4.49 1v61A6 ASN 82 HB2 0.02 0.03 0.04 -0.04 2.88 2.93 1v61A6 ASN 82 HB3 0.02 0.24 -0.27 -0.04 2.79 2.74 1v61A6 ASN 82 HD21 0.05 -0.02 -0.41 -0.04 7.03 6.60 1v61A6 ASN 82 HD22 0.04 -0.06 -0.13 -0.04 7.74 7.55 1v61A6 ARG 83 H 0.04 0.18 0.09 -0.55 8.46 8.22 1v61A6 ARG 83 HA 0.16 0.05 0.39 -0.75 4.34 4.19 1v61A6 ARG 83 HB2 0.06 0.02 0.16 -0.04 1.90 2.10 1v61A6 ARG 83 HB3 0.07 0.04 0.08 -0.04 1.80 1.94 1v61A6 ARG 83 HG2 0.12 -0.06 -0.05 -0.04 1.67 1.63 1v61A6 ARG 83 HG3 0.21 0.05 -0.00 -0.04 1.67 1.88 1v61A6 ARG 83 HD2 0.11 0.03 0.00 -0.04 3.22 3.32 1v61A6 ARG 83 HD3 0.07 0.02 0.01 -0.04 3.22 3.29 1v61A6 LEU 84 H 0.15 0.16 0.47 -0.55 8.37 8.60 1v61A6 LEU 84 HA 0.05 0.11 0.40 -0.75 4.35 4.16 1v61A6 LEU 84 HB2 0.06 0.11 -0.04 -0.04 1.64 1.73 1v61A6 LEU 84 HB3 0.02 -0.21 0.12 -0.04 1.64 1.53 1v61A6 LEU 84 HG 0.07 -0.09 0.17 -0.04 1.64 1.75 1v61A6 LEU 84 HD13 -0.08 0.01 -0.32 -0.04 0.93 0.50 1v61A6 LEU 84 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1v61A6 ASP 85 H 0.04 0.10 0.09 -0.55 8.40 8.09 1v61A6 ASP 85 HA 0.02 -0.06 0.34 -0.75 4.63 4.17 1v61A6 ASP 85 HB2 0.05 0.04 -0.42 -0.04 2.71 2.33 1v61A6 ASP 85 HB3 0.03 0.19 0.13 -0.04 2.70 3.01 1v61A6 GLU 86 H 0.02 -0.05 -0.63 -0.55 8.60 7.40 1v61A6 GLU 86 HA 0.01 0.25 0.64 -0.75 4.29 4.44 1v61A6 GLU 86 HB2 0.01 -0.09 -0.05 -0.04 2.09 1.92 1v61A6 GLU 86 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 1v61A6 GLU 86 HG2 0.02 0.25 -0.11 -0.04 2.34 2.45 1v61A6 GLU 86 HG3 0.02 -0.04 -0.03 -0.04 2.34 2.26 1v61A6 ILE 87 H 0.01 -0.06 -0.22 -0.55 8.25 7.42 1v61A6 ILE 87 HA 0.01 0.19 0.44 -0.75 4.18 4.07 1v61A6 ILE 87 HB 0.01 -0.16 -0.06 -0.04 1.89 1.64 1v61A6 ILE 87 HG12 0.01 -0.05 -0.13 -0.04 1.49 1.28 1v61A6 ILE 87 HG13 0.02 -0.03 -0.06 -0.04 1.21 1.09 1v61A6 ILE 87 HG23 0.01 0.01 -0.25 -0.04 0.93 0.66 1v61A6 ILE 87 HD13 0.01 0.03 -0.02 -0.04 0.88 0.86 1v61A6 GLU 88 H 0.01 0.08 -0.91 -0.55 8.60 7.24 1v61A6 GLU 88 HA 0.01 -0.00 0.24 -0.75 4.29 3.78 1v61A6 GLU 88 HB2 0.01 -0.02 0.07 -0.04 2.09 2.10 1v61A6 GLU 88 HB3 0.01 0.03 -0.01 -0.04 1.99 1.98 1v61A6 GLU 88 HG2 0.01 0.06 -0.61 -0.04 2.34 1.76 1v61A6 GLU 88 HG3 0.01 0.26 -0.26 -0.04 2.34 2.30 1v61A6 GLY 89 H 0.01 -0.05 -0.13 -0.55 8.43 7.70 1v61A6 GLY 89 HA2 0.00 -0.06 0.29 -0.51 4.01 3.73 1v61A6 GLY 89 HA3 0.00 0.25 0.77 -0.51 4.01 4.52 1v61A6 SER 90 H -0.00 0.04 -0.06 -0.55 8.46 7.90 1v61A6 SER 90 HA 0.00 0.16 0.48 -0.75 4.49 4.39 1v61A6 SER 90 HB2 0.02 0.21 0.01 -0.04 3.95 4.15 1v61A6 SER 90 HB3 0.01 -0.17 -0.19 -0.04 3.93 3.54 1v61A6 ASP 91 H -0.00 0.25 0.22 -0.55 8.40 8.32 1v61A6 ASP 91 HA -0.03 0.12 0.41 -0.75 4.63 4.37 1v61A6 ASP 91 HB2 -0.01 0.05 -0.42 -0.04 2.71 2.29 1v61A6 ASP 91 HB3 -0.05 -0.00 -0.14 -0.04 2.70 2.47 1v61A6 CYS 92 H -0.12 0.23 0.10 -0.55 8.50 8.16 1v61A6 CYS 92 HA 0.00 0.11 0.70 -0.75 4.58 4.64 1v61A6 CYS 92 HB2 -0.02 0.06 0.13 -0.04 2.97 3.10 1v61A6 CYS 92 HB3 -0.05 -0.01 0.11 -0.04 2.97 2.98 1v61A6 MET 93 H 0.03 0.26 -0.03 -0.55 8.47 8.18 1v61A6 MET 93 HA 0.27 0.28 0.91 -0.75 4.52 5.22 1v61A6 MET 93 HB2 -0.16 0.18 0.20 -0.04 2.15 2.34 1v61A6 MET 93 HB3 -0.05 -0.01 -0.04 -0.04 2.03 1.88 1v61A6 MET 93 HG2 -0.01 0.00 -0.04 -0.04 2.63 2.54 1v61A6 MET 93 HG3 -0.02 -0.11 -0.18 -0.04 2.56 2.21 1v61A6 MET 93 HE3 -0.05 -0.03 -0.07 -0.04 2.10 1.91 1v61A6 PHE 94 H -0.19 0.49 0.28 -0.55 8.34 8.36 1v61A6 PHE 94 HA 0.03 -0.07 0.74 -0.75 4.62 4.57 1v61A6 PHE 94 HB2 0.02 0.02 0.04 -0.04 3.15 3.19 1v61A6 PHE 94 HB3 0.10 0.04 -0.36 -0.04 3.06 2.80 1v61A6 PHE 94 HD2 0.08 0.15 -0.23 -0.04 7.28 7.23 1v61A6 PHE 94 HE2 -0.07 -0.01 -0.14 -0.04 7.38 7.12 1v61A6 PHE 94 HZ -0.37 -0.03 -0.10 -0.04 7.32 6.77 1v61A6 GLU 95 H 0.17 0.22 0.27 -0.55 8.60 8.72 1v61A6 GLU 95 HA -0.14 0.25 1.26 -0.75 4.29 4.91 1v61A6 GLU 95 HB2 -0.02 -0.09 -0.08 -0.04 2.09 1.86 1v61A6 GLU 95 HB3 -0.04 -0.08 -0.04 -0.04 1.99 1.79 1v61A6 GLU 95 HG2 0.07 0.02 0.08 -0.04 2.34 2.47 1v61A6 GLU 95 HG3 0.05 0.03 -0.23 -0.04 2.34 2.15 1v61A6 ILE 96 H 0.03 0.38 0.31 -0.55 8.25 8.42 1v61A6 ILE 96 HA 0.12 0.31 0.94 -0.75 4.18 4.79 1v61A6 ILE 96 HB 0.12 -0.03 0.17 -0.04 1.89 2.10 1v61A6 ILE 96 HG12 0.35 0.14 -0.20 -0.04 1.49 1.74 1v61A6 ILE 96 HG13 0.26 -0.05 -0.39 -0.04 1.21 0.98 1v61A6 ILE 96 HG23 0.01 0.01 -0.11 -0.04 0.93 0.81 1v61A6 ILE 96 HD13 0.22 -0.02 -0.10 -0.04 0.88 0.93 1v61A6 THR 97 H 0.05 0.48 0.12 -0.55 8.28 8.38 1v61A6 THR 97 HA 0.02 0.17 0.61 -0.75 4.39 4.44 1v61A6 THR 97 HB 0.02 -0.16 0.01 -0.04 4.32 4.14 1v61A6 THR 97 HG23 0.02 -0.04 -0.15 -0.04 1.22 1.01 1v61A6 GLY 98 H 0.01 -0.16 -0.02 -0.55 8.43 7.72 1v61A6 GLY 98 HA2 0.01 0.52 0.65 -0.51 4.01 4.69 1v61A6 GLY 98 HA3 0.00 -0.09 0.21 -0.51 4.01 3.63 1v61A6 SER 99 H 0.00 -0.14 0.11 -0.55 8.46 7.89 1v61A6 SER 99 HA 0.01 0.12 0.34 -0.75 4.49 4.21 1v61A6 SER 99 HB2 0.00 0.01 0.22 -0.04 3.95 4.13 1v61A6 SER 99 HB3 0.00 0.36 0.01 -0.04 3.93 4.26 1v61A6 THR 100 H 0.01 -0.11 0.03 -0.55 8.28 7.66 1v61A6 THR 100 HA 0.00 0.22 0.56 -0.75 4.39 4.41 1v61A6 THR 100 HB 0.00 -0.11 0.01 -0.04 4.32 4.18 1v61A6 THR 100 HG23 0.00 0.05 0.01 -0.04 1.22 1.24 1v61A6 VAL 101 H 0.01 0.20 0.03 -0.55 8.24 7.93 1v61A6 VAL 101 HA 0.01 0.16 0.82 -0.75 4.13 4.37 1v61A6 VAL 101 HB 0.00 0.00 0.10 -0.04 2.12 2.19 1v61A6 VAL 101 HG13 0.01 0.01 0.10 -0.04 0.97 1.06 1v61A6 VAL 101 HG23 0.01 0.07 -0.20 -0.04 0.95 0.79 1v61A6 GLU 102 H 0.01 -0.02 -0.01 -0.55 8.60 8.04 1v61A6 GLU 102 HA 0.03 0.34 0.95 -0.75 4.29 4.84 1v61A6 GLU 102 HB2 0.01 0.03 -0.03 -0.04 2.09 2.05 1v61A6 GLU 102 HB3 0.01 -0.18 0.03 -0.04 1.99 1.81 1v61A6 GLU 102 HG2 0.01 0.07 0.00 -0.04 2.34 2.38 1v61A6 GLU 102 HG3 0.02 0.08 0.11 -0.04 2.34 2.52 1v61A6 ARG 103 H 0.02 -0.02 -0.10 -0.55 8.46 7.81 1v61A6 ARG 103 HA 0.02 -0.06 0.20 -0.75 4.34 3.75 1v61A6 ARG 103 HB2 0.01 -0.02 0.06 -0.04 1.90 1.91 1v61A6 ARG 103 HB3 0.01 0.09 0.01 -0.04 1.80 1.87 1v61A6 ARG 103 HG2 -0.01 -0.01 -0.33 -0.04 1.67 1.28 1v61A6 ARG 103 HG3 0.01 -0.04 -0.09 -0.04 1.67 1.50 1v61A6 ARG 103 HD2 0.00 0.04 -0.08 -0.04 3.22 3.15 1v61A6 ARG 103 HD3 -0.01 -0.03 -0.10 -0.04 3.22 3.04 1v61A6 ILE 104 H 0.02 -0.04 -0.04 -0.55 8.25 7.64 1v61A6 ILE 104 HA -0.01 0.25 0.94 -0.75 4.18 4.62 1v61A6 ILE 104 HB 0.07 0.35 0.24 -0.04 1.89 2.51 1v61A6 ILE 104 HG12 0.08 -0.05 -0.04 -0.04 1.49 1.45 1v61A6 ILE 104 HG13 0.06 0.25 -0.21 -0.04 1.21 1.27 1v61A6 ILE 104 HG23 0.21 -0.05 -0.14 -0.04 0.93 0.92 1v61A6 ILE 104 HD13 0.14 -0.03 -0.06 -0.04 0.88 0.88 1v61A6 VAL 105 H -0.09 0.33 0.08 -0.55 8.24 8.01 1v61A6 VAL 105 HA -0.23 0.10 0.78 -0.75 4.13 4.02 1v61A6 VAL 105 HB -0.12 0.01 0.19 -0.04 2.12 2.16 1v61A6 VAL 105 HG13 -0.46 0.01 -0.13 -0.04 0.97 0.35 1v61A6 VAL 105 HG23 -0.08 0.01 -0.10 -0.04 0.95 0.74 1v61A6 VAL 106 H -0.49 0.44 0.34 -0.55 8.24 7.99 1v61A6 VAL 106 HA -0.41 0.10 0.64 -0.75 4.13 3.70 1v61A6 VAL 106 HB -1.24 0.06 0.15 -0.04 2.12 1.05 1v61A6 VAL 106 HG13 -0.53 0.02 -0.09 -0.04 0.97 0.33 1v61A6 VAL 106 HG23 -0.21 -0.01 -0.16 -0.04 0.95 0.53 1v61A6 HIS 107 H -0.17 0.53 0.38 -0.55 8.41 8.61 1v61A6 HIS 107 HA -0.14 0.13 0.76 -0.75 4.63 4.63 1v61A6 HIS 107 HB2 -0.12 0.01 0.21 -0.04 3.26 3.32 1v61A6 HIS 107 HB3 -0.09 -0.06 0.09 -0.04 3.20 3.10 1v61A6 HIS 107 HD2 -0.12 0.11 0.02 -0.04 6.97 6.93 1v61A6 HIS 107 HE1 -0.06 -0.01 -0.07 -0.04 7.75 7.57 1v61A6 CYS 108 H 0.06 0.29 0.18 -0.55 8.50 8.48 1v61A6 CYS 108 HA 0.03 0.00 0.40 -0.75 4.58 4.26 1v61A6 CYS 108 HB2 0.11 0.04 -0.44 -0.04 2.97 2.65 1v61A6 CYS 108 HB3 0.14 0.01 -0.12 -0.04 2.97 2.96 1v61A6 ASN 109 H 0.04 -0.01 0.19 -0.55 8.53 8.20 1v61A6 ASN 109 HA -0.03 0.25 1.00 -0.75 4.76 5.23 1v61A6 ASN 109 HB2 0.01 -0.07 0.16 -0.04 2.88 2.95 1v61A6 ASN 109 HB3 0.00 0.02 -0.02 -0.04 2.79 2.76 1v61A6 ASN 109 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.98 1v61A6 ASN 109 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.70 1v61A6 ASN 110 H 0.06 -0.05 0.17 -0.55 8.53 8.16 1v61A6 ASN 110 HA 0.05 0.10 0.34 -0.75 4.76 4.50 1v61A6 ASN 110 HB2 0.15 -0.01 0.03 -0.04 2.88 3.01 1v61A6 ASN 110 HB3 0.13 -0.18 0.13 -0.04 2.79 2.82 1v61A6 ASN 110 HD21 0.10 -0.07 0.09 -0.04 7.03 7.11 1v61A6 ASN 110 HD22 0.08 0.09 0.07 -0.04 7.74 7.93 1v61A6 ASN 111 H 0.09 -0.03 0.21 -0.55 8.53 8.26 1v61A6 ASN 111 HA 0.12 0.35 0.98 -0.75 4.76 5.46 1v61A6 ASN 111 HB2 0.06 -0.08 0.16 -0.04 2.88 2.98 1v61A6 ASN 111 HB3 0.09 0.06 -0.01 -0.04 2.79 2.89 1v61A6 ASN 111 HD21 0.03 -0.00 0.01 -0.04 7.03 7.03 1v61A6 ASN 111 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 1v61A6 GLN 112 H 0.10 0.05 0.18 -0.55 8.47 8.25 1v61A6 GLN 112 HA 0.07 0.14 0.37 -0.75 4.36 4.19 1v61A6 GLN 112 HB2 0.08 -0.01 0.20 -0.04 2.15 2.38 1v61A6 GLN 112 HB3 0.12 -0.02 0.10 -0.04 2.02 2.18 1v61A6 GLN 112 HG2 0.04 0.03 0.06 -0.04 2.40 2.49 1v61A6 GLN 112 HG3 0.05 0.04 0.06 -0.04 2.39 2.49 1v61A6 GLN 112 HE21 0.05 -0.00 0.03 -0.04 6.97 7.01 1v61A6 GLN 112 HE22 0.07 0.04 0.01 -0.04 7.69 7.76 1v61A6 ASP 113 H 0.19 0.01 -0.14 -0.55 8.40 7.91 1v61A6 ASP 113 HA 0.22 0.12 0.30 -0.75 4.63 4.52 1v61A6 ASP 113 HB2 0.36 -0.04 -0.06 -0.04 2.71 2.93 1v61A6 ASP 113 HB3 0.62 0.09 -0.05 -0.04 2.70 3.32 1v61A6 PHE 114 H 0.37 -0.01 -0.44 -0.55 8.34 7.70 1v61A6 PHE 114 HA 0.31 0.01 0.20 -0.75 4.62 4.38 1v61A6 PHE 114 HB2 0.14 -0.01 -0.09 -0.04 3.15 3.15 1v61A6 PHE 114 HB3 0.11 0.01 -0.01 -0.04 3.06 3.12 1v61A6 PHE 114 HD2 0.14 -0.05 -0.08 -0.04 7.28 7.25 1v61A6 PHE 114 HE2 0.20 -0.14 -0.04 -0.04 7.38 7.36 1v61A6 PHE 114 HZ 0.12 -0.10 -0.18 -0.04 7.32 7.12 1v61A6 GLN 115 H 0.28 0.98 -0.21 -0.55 8.47 8.97 1v61A6 GLN 115 HA -0.07 -0.01 0.29 -0.75 4.36 3.82 1v61A6 GLN 115 HB2 0.09 0.17 0.13 -0.04 2.15 2.50 1v61A6 GLN 115 HB3 -0.04 -0.02 0.06 -0.04 2.02 1.98 1v61A6 GLN 115 HG2 0.06 -0.01 0.01 -0.04 2.40 2.41 1v61A6 GLN 115 HG3 0.12 -0.04 -0.03 -0.04 2.39 2.40 1v61A6 GLN 115 HE21 -0.03 -0.00 -0.08 -0.04 6.97 6.82 1v61A6 GLN 115 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 1v61A6 GLU 116 H -0.21 0.48 -0.01 -0.55 8.60 8.32 1v61A6 GLU 116 HA -0.29 -0.00 0.37 -0.75 4.29 3.61 1v61A6 GLU 116 HB2 -0.84 0.12 0.20 -0.04 2.09 1.54 1v61A6 GLU 116 HB3 -1.27 -0.03 0.05 -0.04 1.99 0.70 1v61A6 GLU 116 HG2 -0.74 0.05 0.01 -0.04 2.34 1.62 1v61A6 GLU 116 HG3 -0.39 -0.04 0.06 -0.04 2.34 1.92 1v61A6 TRP 117 H -0.16 0.43 -0.14 -0.55 7.97 7.55 1v61A6 TRP 117 HA -0.16 -0.07 0.37 -0.75 4.62 4.01 1v61A6 TRP 117 HB2 -0.15 0.20 0.12 -0.04 3.23 3.37 1v61A6 TRP 117 HB3 -0.22 -0.03 -0.04 -0.04 3.23 2.90 1v61A6 TRP 117 HD1 0.21 0.01 -0.27 -0.04 7.22 7.13 1v61A6 TRP 117 HE1 0.34 -0.10 -0.25 -0.04 10.20 10.15 1v61A6 TRP 117 HE3 0.01 -0.02 0.01 -0.04 7.59 7.54 1v61A6 TRP 117 HZ2 0.11 0.05 0.28 -0.04 7.44 7.85 1v61A6 TRP 117 HZ3 0.07 -0.06 -0.06 -0.04 7.13 7.04 1v61A6 TRP 117 HH2 0.10 -0.16 -0.33 -0.04 7.19 6.76 1v61A6 MET 118 H -0.35 0.70 -0.08 -0.55 8.47 8.19 1v61A6 MET 118 HA -0.42 -0.06 0.34 -0.75 4.52 3.64 1v61A6 MET 118 HB2 -0.38 0.13 0.10 -0.04 2.15 1.96 1v61A6 MET 118 HB3 -0.28 -0.07 0.00 -0.04 2.03 1.64 1v61A6 MET 118 HG2 -1.36 0.18 -0.06 -0.04 2.63 1.34 1v61A6 MET 118 HG3 -1.32 -0.04 -0.11 -0.04 2.56 1.04 1v61A6 MET 118 HE3 -0.03 -0.01 -0.11 -0.04 2.10 1.91 1v61A6 GLU 119 H -0.21 0.60 -0.16 -0.55 8.60 8.28 1v61A6 GLU 119 HA -0.11 0.04 0.49 -0.75 4.29 3.95 1v61A6 GLU 119 HB2 -0.17 -0.02 0.02 -0.04 2.09 1.88 1v61A6 GLU 119 HB3 -0.15 -0.04 0.05 -0.04 1.99 1.81 1v61A6 GLU 119 HG2 -0.08 -0.02 -0.04 -0.04 2.34 2.16 1v61A6 GLU 119 HG3 -0.09 -0.06 -0.04 -0.04 2.34 2.11 1v61A6 GLN 120 H -0.20 0.84 0.18 -0.55 8.47 8.75 1v61A6 GLN 120 HA -0.11 0.07 0.49 -0.75 4.36 4.06 1v61A6 GLN 120 HB2 -0.13 -0.05 0.04 -0.04 2.15 1.97 1v61A6 GLN 120 HB3 -0.19 0.03 0.10 -0.04 2.02 1.91 1v61A6 GLN 120 HG2 -0.21 0.33 0.29 -0.04 2.40 2.77 1v61A6 GLN 120 HG3 -0.13 -0.05 0.12 -0.04 2.39 2.30 1v61A6 GLN 120 HE21 -0.67 0.01 0.08 -0.04 6.97 6.35 1v61A6 GLN 120 HE22 -1.71 0.02 0.07 -0.04 7.69 6.03 1v61A6 LEU 121 H -0.10 0.69 0.12 -0.55 8.37 8.55 1v61A6 LEU 121 HA -0.03 -0.11 0.34 -0.75 4.35 3.79 1v61A6 LEU 121 HB2 -0.20 0.15 0.04 -0.04 1.64 1.59 1v61A6 LEU 121 HB3 -0.11 -0.04 0.01 -0.04 1.64 1.46 1v61A6 LEU 121 HG 0.15 -0.07 0.12 -0.04 1.64 1.79 1v61A6 LEU 121 HD13 -0.09 -0.06 -0.14 -0.04 0.93 0.60 1v61A6 LEU 121 HD23 0.14 -0.03 -0.04 -0.04 0.89 0.92 1v61A6 ASN 122 H -0.11 0.16 -1.22 -0.55 8.53 6.82 1v61A6 ASN 122 HA -0.07 0.01 0.40 -0.75 4.76 4.35 1v61A6 ASN 122 HB2 -0.09 0.25 0.27 -0.04 2.88 3.26 1v61A6 ASN 122 HB3 -0.06 -0.04 0.01 -0.04 2.79 2.66 1v61A6 ASN 122 HD21 -0.11 0.30 0.11 -0.04 7.03 7.29 1v61A6 ASN 122 HD22 -0.06 -0.16 0.03 -0.04 7.74 7.51 1v61A6 ARG 123 H -0.06 0.43 0.09 -0.55 8.46 8.36 1v61A6 ARG 123 HA -0.03 0.11 0.73 -0.75 4.34 4.40 1v61A6 ARG 123 HB2 -0.03 -0.04 0.04 -0.04 1.90 1.83 1v61A6 ARG 123 HB3 -0.04 -0.03 0.09 -0.04 1.80 1.78 1v61A6 ARG 123 HG2 -0.07 0.09 0.36 -0.04 1.67 2.01 1v61A6 ARG 123 HG3 -0.05 -0.00 0.05 -0.04 1.67 1.63 1v61A6 ARG 123 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.13 1v61A6 ARG 123 HD3 -0.06 -0.06 0.01 -0.04 3.22 3.06 1v61A6 LEU 124 H -0.04 1.01 0.13 -0.55 8.37 8.92 1v61A6 LEU 124 HA -0.02 0.04 0.30 -0.75 4.35 3.92 1v61A6 LEU 124 HB2 -0.01 -0.10 -0.02 -0.04 1.64 1.46 1v61A6 LEU 124 HB3 0.00 -0.08 -0.12 -0.04 1.64 1.40 1v61A6 LEU 124 HG -0.05 0.03 -0.36 -0.04 1.64 1.21 1v61A6 LEU 124 HD13 -0.03 -0.05 -0.07 -0.04 0.93 0.74 1v61A6 LEU 124 HD23 -0.03 0.03 -0.03 -0.04 0.89 0.82 1v61A6 THR 125 H -0.02 0.16 -0.04 -0.55 8.28 7.83 1v61A6 THR 125 HA -0.00 0.13 0.43 -0.75 4.39 4.20 1v61A6 THR 125 HB -0.00 0.16 0.02 -0.04 4.32 4.46 1v61A6 THR 125 HG23 -0.00 -0.08 0.02 -0.04 1.22 1.12 1v61A6 LYS 126 H -0.02 0.12 -0.47 -0.55 8.42 7.49 1v61A6 LYS 126 HA -0.02 0.15 0.42 -0.75 4.32 4.12 1v61A6 LYS 126 HB2 -0.01 0.19 -0.51 -0.04 1.87 1.51 1v61A6 LYS 126 HB3 -0.01 -0.09 0.14 -0.04 1.79 1.79 1v61A6 LYS 126 HG2 -0.02 0.06 0.15 -0.04 1.46 1.61 1v61A6 LYS 126 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 1v61A6 LYS 126 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.57 1v61A6 LYS 126 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.56 1v61A6 LYS 126 HE2 -0.01 -0.07 0.00 -0.04 2.99 2.88 1v61A6 LYS 126 HE3 -0.02 0.03 0.03 -0.04 2.99 2.99 1v61A6 SER 127 H -0.01 0.22 0.07 -0.55 8.46 8.19 1v61A6 SER 127 HA -0.00 0.02 0.51 -0.75 4.49 4.26 1v61A6 SER 127 HB2 -0.00 0.11 -0.45 -0.04 3.95 3.56 1v61A6 SER 127 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.89 1v61A6 GLY 128 H -0.00 0.20 0.11 -0.55 8.43 8.19 1v61A6 GLY 128 HA2 -0.00 0.01 0.37 -0.51 4.01 3.87 1v61A6 GLY 128 HA3 -0.00 0.16 0.54 -0.51 4.01 4.20 1v61A6 PRO 129 HA -0.00 0.04 0.53 -0.51 4.44 4.50 1v61A6 PRO 129 HB2 0.00 0.02 0.00 -0.04 2.28 2.26 1v61A6 PRO 129 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 1v61A6 PRO 129 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 1v61A6 PRO 129 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1v61A6 PRO 129 HD2 -0.00 0.15 0.22 -0.04 3.68 4.01 1v61A6 PRO 129 HD3 0.00 0.11 0.20 -0.04 3.65 3.91 1v61A6 SER 130 H -0.00 0.04 0.11 -0.55 8.46 8.07 1v61A6 SER 130 HA -0.00 -0.06 0.40 -0.75 4.49 4.07 1v61A6 SER 130 HB2 -0.00 0.10 -0.41 -0.04 3.95 3.60 1v61A6 SER 130 HB3 -0.00 0.02 0.03 -0.04 3.93 3.93 1v61A6 SER 131 H -0.00 0.03 0.08 -0.55 8.46 8.03 1v61A6 SER 131 HA -0.01 0.10 0.31 -0.75 4.49 4.13 1v61A6 SER 131 HB2 -0.00 -0.04 0.15 -0.04 3.95 4.01 1v61A6 SER 131 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.98 1v61A6 GLY 132 H -0.01 0.21 0.11 -0.55 8.43 8.20 1v61A6 GLY 132 HA2 -0.01 0.02 0.18 -0.51 4.01 3.68 1v61A6 GLY 132 HA3 -0.01 0.15 0.60 -0.51 4.01 4.24