============================================================================= 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 5.115 -5.299 13.175 -99.200 -91.000 TRP6 17 1.020 3.914 -4.237 11.460 -99.200 -91.000 PHE 30 1.000 -0.347 -3.052 -6.898 -99.200 -91.000 HIS 38 0.900 5.833 19.156 5.356 -99.200 -91.000 TYR 48 0.840 8.256 -1.641 -0.907 -99.200 -91.000 PHE 49 1.000 2.338 5.063 1.700 -99.200 -91.000 PHE 52 1.000 -0.256 -5.136 6.159 -99.200 -91.000 PHE 68 1.000 11.320 -3.520 2.730 -99.200 -91.000 TYR 70 0.840 5.014 0.742 11.826 -99.200 -91.000 PHE 94 1.000 -2.653 7.121 -3.882 -99.200 -91.000 HIS 107 0.900 5.087 12.879 -6.365 -99.200 -91.000 PHE 114 1.000 -2.918 6.566 -9.992 -99.200 -91.000 TRP 117 1.040 -0.953 0.861 -4.600 -99.200 -91.000 TRP6 117 1.020 -0.958 0.820 -2.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v61A5 GLY 1 HA2 0.01 -0.07 0.17 -0.51 4.01 3.61 1v61A5 GLY 1 HA3 -0.00 -0.08 0.22 -0.51 4.01 3.64 1v61A5 SER 2 H -0.02 0.10 0.12 -0.55 8.46 8.11 1v61A5 SER 2 HA -0.02 0.16 0.93 -0.75 4.49 4.81 1v61A5 SER 2 HB2 -0.09 -0.03 0.05 -0.04 3.95 3.84 1v61A5 SER 2 HB3 -0.04 -0.02 0.04 -0.04 3.93 3.86 1v61A5 SER 3 H 0.03 0.14 0.20 -0.55 8.46 8.28 1v61A5 SER 3 HA 0.03 0.16 0.86 -0.75 4.49 4.79 1v61A5 SER 3 HB2 0.06 -0.01 0.08 -0.04 3.95 4.04 1v61A5 SER 3 HB3 0.06 -0.00 0.04 -0.04 3.93 3.99 1v61A5 GLY 4 H 0.03 0.06 0.05 -0.55 8.43 8.03 1v61A5 GLY 4 HA2 0.04 0.23 0.85 -0.51 4.01 4.61 1v61A5 GLY 4 HA3 0.02 -0.09 0.36 -0.51 4.01 3.79 1v61A5 SER 5 H 0.02 0.04 0.09 -0.55 8.46 8.07 1v61A5 SER 5 HA 0.02 -0.07 0.42 -0.75 4.49 4.10 1v61A5 SER 5 HB2 0.03 0.24 -0.05 -0.04 3.95 4.13 1v61A5 SER 5 HB3 0.02 -0.01 0.04 -0.04 3.93 3.94 1v61A5 SER 6 H 0.02 0.03 0.08 -0.55 8.46 8.04 1v61A5 SER 6 HA 0.02 -0.00 0.36 -0.75 4.49 4.10 1v61A5 SER 6 HB2 0.03 0.29 -0.18 -0.04 3.95 4.05 1v61A5 SER 6 HB3 0.02 -0.07 0.01 -0.04 3.93 3.85 1v61A5 GLY 7 H 0.02 0.16 -0.02 -0.55 8.43 8.05 1v61A5 GLY 7 HA2 0.05 0.17 0.73 -0.51 4.01 4.44 1v61A5 GLY 7 HA3 0.02 0.03 0.29 -0.51 4.01 3.84 1v61A5 GLN 8 H 0.10 0.11 -0.02 -0.55 8.47 8.11 1v61A5 GLN 8 HA 0.05 0.26 0.97 -0.75 4.36 4.88 1v61A5 GLN 8 HB2 0.07 -0.01 0.07 -0.04 2.15 2.23 1v61A5 GLN 8 HB3 0.08 -0.05 -0.07 -0.04 2.02 1.94 1v61A5 GLN 8 HG2 -0.04 0.06 -0.19 -0.04 2.40 2.18 1v61A5 GLN 8 HG3 0.01 0.04 -0.07 -0.04 2.39 2.33 1v61A5 GLN 8 HE21 0.00 0.06 -0.22 -0.04 6.97 6.77 1v61A5 GLN 8 HE22 -0.00 -0.04 -0.05 -0.04 7.69 7.55 1v61A5 ILE 9 H 0.28 0.08 0.05 -0.55 8.25 8.12 1v61A5 ILE 9 HA 0.20 0.02 0.23 -0.75 4.18 3.87 1v61A5 ILE 9 HB 0.21 -0.01 0.05 -0.04 1.89 2.11 1v61A5 ILE 9 HG12 -0.03 0.01 -0.08 -0.04 1.49 1.36 1v61A5 ILE 9 HG13 -0.26 -0.02 -0.02 -0.04 1.21 0.87 1v61A5 ILE 9 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.77 1v61A5 ILE 9 HD13 -0.24 -0.00 -0.11 -0.04 0.88 0.49 1v61A5 LEU 10 H 0.06 -0.06 -0.90 -0.55 8.37 6.92 1v61A5 LEU 10 HA -0.04 0.23 0.80 -0.75 4.35 4.58 1v61A5 LEU 10 HB2 -0.03 -0.02 -0.02 -0.04 1.64 1.54 1v61A5 LEU 10 HB3 -0.03 0.04 -0.13 -0.04 1.64 1.48 1v61A5 LEU 10 HG 0.03 -0.08 -0.16 -0.04 1.64 1.38 1v61A5 LEU 10 HD13 0.02 -0.03 -0.29 -0.04 0.93 0.59 1v61A5 LEU 10 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 1v61A5 SER 11 H -0.04 0.11 0.02 -0.55 8.46 8.00 1v61A5 SER 11 HA -0.02 -0.04 0.37 -0.75 4.49 4.04 1v61A5 SER 11 HB2 -0.00 0.28 0.35 -0.04 3.95 4.54 1v61A5 SER 11 HB3 -0.01 -0.06 0.06 -0.04 3.93 3.88 1v61A5 GLU 12 H 0.00 0.76 -0.18 -0.55 8.60 8.63 1v61A5 GLU 12 HA -0.00 0.05 0.54 -0.75 4.29 4.12 1v61A5 GLU 12 HB2 0.02 0.15 0.14 -0.04 2.09 2.36 1v61A5 GLU 12 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 1v61A5 GLU 12 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 1v61A5 GLU 12 HG3 0.01 0.20 0.21 -0.04 2.34 2.72 1v61A5 PRO 13 HA -0.07 0.05 0.52 -0.51 4.44 4.43 1v61A5 PRO 13 HB2 0.04 0.05 -0.05 -0.04 2.28 2.28 1v61A5 PRO 13 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1v61A5 PRO 13 HG2 0.02 -0.00 0.07 -0.04 2.03 2.08 1v61A5 PRO 13 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 1v61A5 PRO 13 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 1v61A5 PRO 13 HD3 0.00 0.16 0.24 -0.04 3.65 4.01 1v61A5 ILE 14 H -0.16 0.09 0.15 -0.55 8.25 7.79 1v61A5 ILE 14 HA 0.07 0.11 0.65 -0.75 4.18 4.26 1v61A5 ILE 14 HB -0.34 -0.05 0.08 -0.04 1.89 1.54 1v61A5 ILE 14 HG12 -0.04 0.03 -0.12 -0.04 1.49 1.31 1v61A5 ILE 14 HG13 -0.38 0.04 -0.01 -0.04 1.21 0.82 1v61A5 ILE 14 HG23 0.34 0.02 -0.17 -0.04 0.93 1.08 1v61A5 ILE 14 HD13 -0.31 -0.01 -0.07 -0.04 0.88 0.45 1v61A5 GLN 15 H 0.16 0.63 0.38 -0.55 8.47 9.10 1v61A5 GLN 15 HA 0.14 0.07 0.59 -0.75 4.36 4.40 1v61A5 GLN 15 HB2 0.09 -0.01 0.11 -0.04 2.15 2.31 1v61A5 GLN 15 HB3 0.13 0.26 0.26 -0.04 2.02 2.62 1v61A5 GLN 15 HG2 0.15 -0.08 -0.19 -0.04 2.40 2.24 1v61A5 GLN 15 HG3 0.11 -0.03 -0.05 -0.04 2.39 2.39 1v61A5 GLN 15 HE21 0.07 0.00 -0.02 -0.04 6.97 6.98 1v61A5 GLN 15 HE22 0.05 -0.00 -0.03 -0.04 7.69 7.67 1v61A5 ALA 16 H 0.14 0.16 0.20 -0.55 8.40 8.35 1v61A5 ALA 16 HA 0.12 0.01 0.31 -0.75 4.34 4.03 1v61A5 ALA 16 HB3 0.23 0.03 0.03 -0.04 1.41 1.65 1v61A5 TRP 17 H 0.26 0.20 -0.36 -0.55 7.97 7.53 1v61A5 TRP 17 HA -0.44 0.11 0.52 -0.75 4.62 4.06 1v61A5 TRP 17 HB2 -0.00 -0.07 -0.14 -0.04 3.23 2.98 1v61A5 TRP 17 HB3 -0.03 0.06 0.18 -0.04 3.23 3.40 1v61A5 TRP 17 HD1 -0.03 -0.04 -0.04 -0.04 7.22 7.06 1v61A5 TRP 17 HE1 0.00 -0.04 -0.09 -0.04 10.20 10.04 1v61A5 TRP 17 HE3 -0.04 0.01 -0.11 -0.04 7.59 7.42 1v61A5 TRP 17 HZ2 0.12 -0.04 -0.10 -0.04 7.44 7.38 1v61A5 TRP 17 HZ3 0.31 -0.03 -0.07 -0.04 7.13 7.29 1v61A5 TRP 17 HH2 0.16 -0.03 -0.06 -0.04 7.19 7.23 1v61A5 GLU 18 H -0.62 0.36 0.16 -0.55 8.60 7.96 1v61A5 GLU 18 HA -0.20 0.18 0.93 -0.75 4.29 4.44 1v61A5 GLU 18 HB2 -0.12 -0.03 0.01 -0.04 2.09 1.92 1v61A5 GLU 18 HB3 -0.09 -0.02 -0.16 -0.04 1.99 1.69 1v61A5 GLU 18 HG2 -0.07 0.02 -0.02 -0.04 2.34 2.23 1v61A5 GLU 18 HG3 -0.28 0.04 0.10 -0.04 2.34 2.16 1v61A5 GLY 19 H -0.18 0.16 -0.00 -0.55 8.43 7.86 1v61A5 GLY 19 HA2 -0.16 0.01 0.35 -0.51 4.01 3.70 1v61A5 GLY 19 HA3 -0.31 0.20 0.82 -0.51 4.01 4.21 1v61A5 ASP 20 H -0.31 0.36 -0.13 -0.55 8.40 7.78 1v61A5 ASP 20 HA -0.01 0.06 0.33 -0.75 4.63 4.26 1v61A5 ASP 20 HB2 -0.04 0.07 -0.44 -0.04 2.71 2.25 1v61A5 ASP 20 HB3 0.02 0.11 -0.03 -0.04 2.70 2.76 1v61A5 ASP 21 H 0.09 0.13 0.11 -0.55 8.40 8.18 1v61A5 ASP 21 HA 0.27 0.14 0.44 -0.75 4.63 4.73 1v61A5 ASP 21 HB2 0.09 0.07 0.13 -0.04 2.71 2.95 1v61A5 ASP 21 HB3 0.11 -0.19 -0.02 -0.04 2.70 2.56 1v61A5 ILE 22 H 0.22 0.17 0.20 -0.55 8.25 8.29 1v61A5 ILE 22 HA 0.63 0.20 0.61 -0.75 4.18 4.86 1v61A5 ILE 22 HB -0.26 0.04 0.09 -0.04 1.89 1.72 1v61A5 ILE 22 HG12 0.04 0.05 -0.03 -0.04 1.49 1.51 1v61A5 ILE 22 HG13 0.71 -0.01 0.06 -0.04 1.21 1.92 1v61A5 ILE 22 HG23 -0.12 0.03 -0.03 -0.04 0.93 0.77 1v61A5 ILE 22 HD13 -0.82 0.01 -0.03 -0.04 0.88 0.00 1v61A5 LYS 23 H 0.07 0.02 -0.00 -0.55 8.42 7.96 1v61A5 LYS 23 HA -0.03 0.21 0.40 -0.75 4.32 4.15 1v61A5 LYS 23 HB2 0.02 -0.04 0.01 -0.04 1.87 1.82 1v61A5 LYS 23 HB3 -0.01 0.07 0.04 -0.04 1.79 1.85 1v61A5 LYS 23 HG2 -0.03 -0.07 0.03 -0.04 1.46 1.35 1v61A5 LYS 23 HG3 -0.00 0.00 0.04 -0.04 1.46 1.45 1v61A5 LYS 23 HD2 -0.03 0.04 0.01 -0.04 1.69 1.67 1v61A5 LYS 23 HD3 -0.05 0.02 -0.00 -0.04 1.68 1.60 1v61A5 LYS 23 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1v61A5 LYS 23 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.94 1v61A5 THR 24 H 0.11 0.00 -0.82 -0.55 8.28 7.02 1v61A5 THR 24 HA 0.04 0.09 0.35 -0.75 4.39 4.12 1v61A5 THR 24 HB 0.05 0.01 0.01 -0.04 4.32 4.35 1v61A5 THR 24 HG23 0.07 -0.02 -0.05 -0.04 1.22 1.18 1v61A5 LEU 25 H 0.15 0.27 -0.46 -0.55 8.37 7.78 1v61A5 LEU 25 HA 0.13 0.08 0.55 -0.75 4.35 4.35 1v61A5 LEU 25 HB2 0.37 0.09 0.16 -0.04 1.64 2.22 1v61A5 LEU 25 HB3 0.45 -0.08 -0.03 -0.04 1.64 1.95 1v61A5 LEU 25 HG 0.29 0.02 -0.01 -0.04 1.64 1.90 1v61A5 LEU 25 HD13 0.53 -0.03 -0.05 -0.04 0.93 1.35 1v61A5 LEU 25 HD23 0.13 -0.00 -0.12 -0.04 0.89 0.85 1v61A5 GLY 26 H -0.09 0.33 0.09 -0.55 8.43 8.22 1v61A5 GLY 26 HA2 -0.07 0.07 0.24 -0.51 4.01 3.73 1v61A5 GLY 26 HA3 -0.08 0.11 0.55 -0.51 4.01 4.08 1v61A5 ASN 27 H -0.17 0.17 0.10 -0.55 8.53 8.08 1v61A5 ASN 27 HA -0.32 0.22 0.88 -0.75 4.76 4.78 1v61A5 ASN 27 HB2 -0.12 0.02 0.03 -0.04 2.88 2.77 1v61A5 ASN 27 HB3 -0.13 0.02 -0.01 -0.04 2.79 2.63 1v61A5 ASN 27 HD21 -0.10 0.00 0.04 -0.04 7.03 6.93 1v61A5 ASN 27 HD22 -0.09 0.01 0.01 -0.04 7.74 7.62 1v61A5 VAL 28 H -0.15 0.19 0.03 -0.55 8.24 7.76 1v61A5 VAL 28 HA 0.09 0.20 0.78 -0.75 4.13 4.45 1v61A5 VAL 28 HB -0.03 0.01 0.06 -0.04 2.12 2.12 1v61A5 VAL 28 HG13 0.10 -0.02 -0.30 -0.04 0.97 0.71 1v61A5 VAL 28 HG23 0.02 0.03 -0.27 -0.04 0.95 0.68 1v61A5 ILE 29 H 0.02 0.84 0.23 -0.55 8.25 8.79 1v61A5 ILE 29 HA -0.10 0.04 0.38 -0.75 4.18 3.74 1v61A5 ILE 29 HB -0.12 0.09 0.23 -0.04 1.89 2.04 1v61A5 ILE 29 HG12 -0.07 0.01 -0.03 -0.04 1.49 1.36 1v61A5 ILE 29 HG13 -0.04 0.02 -0.11 -0.04 1.21 1.04 1v61A5 ILE 29 HG23 -0.21 -0.02 -0.08 -0.04 0.93 0.58 1v61A5 ILE 29 HD13 -0.05 -0.04 -0.11 -0.04 0.88 0.64 1v61A5 PHE 30 H -0.29 0.12 0.13 -0.55 8.34 7.75 1v61A5 PHE 30 HA -0.21 0.24 0.92 -0.75 4.62 4.81 1v61A5 PHE 30 HB2 -0.63 -0.02 -0.12 -0.04 3.15 2.35 1v61A5 PHE 30 HB3 -1.64 -0.04 0.08 -0.04 3.06 1.41 1v61A5 PHE 30 HD2 -0.11 0.02 -0.22 -0.04 7.28 6.93 1v61A5 PHE 30 HE2 0.07 0.02 -0.04 -0.04 7.38 7.39 1v61A5 PHE 30 HZ 0.09 -0.08 0.01 -0.04 7.32 7.29 1v61A5 MET 31 H 0.10 0.27 0.13 -0.55 8.47 8.42 1v61A5 MET 31 HA 0.40 0.40 1.14 -0.75 4.52 5.71 1v61A5 MET 31 HB2 -0.13 -0.01 -0.05 -0.04 2.15 1.91 1v61A5 MET 31 HB3 0.06 -0.04 -0.13 -0.04 2.03 1.88 1v61A5 MET 31 HG2 0.03 -0.02 0.16 -0.04 2.63 2.76 1v61A5 MET 31 HG3 -0.02 -0.01 -0.18 -0.04 2.56 2.31 1v61A5 MET 31 HE3 0.07 -0.01 -0.11 -0.04 2.10 2.01 1v61A5 SER 32 H 0.05 0.33 0.26 -0.55 8.46 8.56 1v61A5 SER 32 HA 0.05 0.13 0.56 -0.75 4.49 4.48 1v61A5 SER 32 HB2 0.17 0.03 0.00 -0.04 3.95 4.11 1v61A5 SER 32 HB3 0.41 0.12 -0.03 -0.04 3.93 4.39 1v61A5 GLN 33 H 0.18 0.15 0.14 -0.55 8.47 8.40 1v61A5 GLN 33 HA 0.30 0.24 0.84 -0.75 4.36 4.98 1v61A5 GLN 33 HB2 0.33 -0.05 0.14 -0.04 2.15 2.53 1v61A5 GLN 33 HB3 0.14 -0.00 0.16 -0.04 2.02 2.28 1v61A5 GLN 33 HG2 0.13 0.07 -0.02 -0.04 2.40 2.54 1v61A5 GLN 33 HG3 0.36 -0.03 -0.08 -0.04 2.39 2.60 1v61A5 GLN 33 HE21 0.05 0.01 -0.14 -0.04 6.97 6.86 1v61A5 GLN 33 HE22 0.03 0.01 -0.07 -0.04 7.69 7.61 1v61A5 VAL 34 H -0.09 0.47 0.42 -0.55 8.24 8.49 1v61A5 VAL 34 HA -0.10 0.27 0.85 -0.75 4.13 4.40 1v61A5 VAL 34 HB -0.31 -0.06 0.03 -0.04 2.12 1.74 1v61A5 VAL 34 HG13 -0.34 0.01 -0.22 -0.04 0.97 0.38 1v61A5 VAL 34 HG23 -0.75 -0.00 -0.14 -0.04 0.95 0.01 1v61A5 VAL 35 H -0.11 0.21 0.18 -0.55 8.24 7.97 1v61A5 VAL 35 HA -0.11 0.34 0.84 -0.75 4.13 4.44 1v61A5 VAL 35 HB -0.08 0.06 0.12 -0.04 2.12 2.19 1v61A5 VAL 35 HG13 -0.26 -0.05 -0.07 -0.04 0.97 0.55 1v61A5 VAL 35 HG23 -0.08 0.01 -0.24 -0.04 0.95 0.59 1v61A5 MET 36 H -0.14 0.72 0.21 -0.55 8.47 8.72 1v61A5 MET 36 HA -0.05 0.48 1.13 -0.75 4.52 5.33 1v61A5 MET 36 HB2 -0.22 -0.03 -0.35 -0.04 2.15 1.51 1v61A5 MET 36 HB3 -0.26 -0.02 -0.03 -0.04 2.03 1.68 1v61A5 MET 36 HG2 -0.01 0.11 -0.32 -0.04 2.63 2.36 1v61A5 MET 36 HG3 0.02 -0.12 -0.17 -0.04 2.56 2.25 1v61A5 MET 36 HE3 0.07 -0.01 -0.10 -0.04 2.10 2.02 1v61A5 GLN 37 H 0.00 0.31 0.19 -0.55 8.47 8.43 1v61A5 GLN 37 HA 0.01 0.20 0.95 -0.75 4.36 4.76 1v61A5 GLN 37 HB2 -0.04 -0.08 -0.20 -0.04 2.15 1.80 1v61A5 GLN 37 HB3 -0.02 -0.01 -0.14 -0.04 2.02 1.81 1v61A5 GLN 37 HG2 0.01 -0.00 0.03 -0.04 2.40 2.39 1v61A5 GLN 37 HG3 -0.03 0.13 -0.18 -0.04 2.39 2.27 1v61A5 GLN 37 HE21 0.04 0.04 -0.07 -0.04 6.97 6.94 1v61A5 GLN 37 HE22 -0.08 0.04 -0.27 -0.04 7.69 7.33 1v61A5 HIS 38 H 0.11 0.10 0.05 -0.55 8.41 8.12 1v61A5 HIS 38 HA -0.01 0.13 0.36 -0.75 4.63 4.36 1v61A5 HIS 38 HB2 -0.01 -0.01 0.11 -0.04 3.26 3.32 1v61A5 HIS 38 HB3 -0.01 -0.04 0.14 -0.04 3.20 3.24 1v61A5 HIS 38 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.94 1v61A5 HIS 38 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.65 1v61A5 GLY 39 H -0.61 0.13 -0.14 -0.55 8.43 7.25 1v61A5 GLY 39 HA2 -0.16 0.07 0.45 -0.51 4.01 3.86 1v61A5 GLY 39 HA3 -0.38 0.06 0.35 -0.51 4.01 3.54 1v61A5 ALA 40 H -0.12 0.09 -0.08 -0.55 8.40 7.74 1v61A5 ALA 40 HA -0.08 -0.01 0.35 -0.75 4.34 3.85 1v61A5 ALA 40 HB3 -0.09 0.02 -0.02 -0.04 1.41 1.27 1v61A5 CYS 41 H -0.05 0.28 0.04 -0.55 8.50 8.22 1v61A5 CYS 41 HA -0.03 0.13 0.37 -0.75 4.58 4.30 1v61A5 CYS 41 HB2 -0.04 0.02 -0.46 -0.04 2.97 2.45 1v61A5 CYS 41 HB3 -0.02 0.02 -0.02 -0.04 2.97 2.90 1v61A5 GLU 42 H -0.01 0.11 0.10 -0.55 8.60 8.25 1v61A5 GLU 42 HA -0.02 0.07 0.41 -0.75 4.29 3.99 1v61A5 GLU 42 HB2 -0.01 -0.01 0.22 -0.04 2.09 2.25 1v61A5 GLU 42 HB3 -0.02 0.04 0.10 -0.04 1.99 2.07 1v61A5 GLU 42 HG2 -0.01 0.02 0.06 -0.04 2.34 2.37 1v61A5 GLU 42 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.34 1v61A5 GLU 43 H -0.03 0.18 0.09 -0.55 8.60 8.30 1v61A5 GLU 43 HA -0.04 0.21 0.71 -0.75 4.29 4.41 1v61A5 GLU 43 HB2 -0.03 0.08 0.03 -0.04 2.09 2.12 1v61A5 GLU 43 HB3 -0.04 -0.09 0.17 -0.04 1.99 1.99 1v61A5 GLU 43 HG2 -0.03 0.14 -0.14 -0.04 2.34 2.27 1v61A5 GLU 43 HG3 -0.02 -0.21 -0.62 -0.04 2.34 1.45 1v61A5 LYS 44 H -0.07 0.10 0.10 -0.55 8.42 7.99 1v61A5 LYS 44 HA -0.12 0.04 0.25 -0.75 4.32 3.73 1v61A5 LYS 44 HB2 -0.09 0.01 0.03 -0.04 1.87 1.78 1v61A5 LYS 44 HB3 -0.15 -0.01 0.01 -0.04 1.79 1.60 1v61A5 LYS 44 HG2 -0.22 0.03 0.03 -0.04 1.46 1.26 1v61A5 LYS 44 HG3 -0.11 -0.02 0.10 -0.04 1.46 1.38 1v61A5 LYS 44 HD2 -0.12 0.01 0.00 -0.04 1.69 1.54 1v61A5 LYS 44 HD3 -0.25 0.03 0.01 -0.04 1.68 1.43 1v61A5 LYS 44 HE2 -0.09 -0.02 0.03 -0.04 2.99 2.87 1v61A5 LYS 44 HE3 -0.07 0.01 0.02 -0.04 2.99 2.90 1v61A5 GLU 45 H -0.10 0.09 -0.10 -0.55 8.60 7.94 1v61A5 GLU 45 HA -0.04 0.24 0.99 -0.75 4.29 4.73 1v61A5 GLU 45 HB2 -0.04 -0.16 -0.45 -0.04 2.09 1.40 1v61A5 GLU 45 HB3 -0.03 0.16 0.15 -0.04 1.99 2.22 1v61A5 GLU 45 HG2 -0.02 0.08 0.02 -0.04 2.34 2.38 1v61A5 GLU 45 HG3 -0.02 -0.02 -0.15 -0.04 2.34 2.10 1v61A5 GLU 46 H -0.04 0.16 -0.06 -0.55 8.60 8.12 1v61A5 GLU 46 HA -0.05 0.22 0.68 -0.75 4.29 4.38 1v61A5 GLU 46 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.10 1v61A5 GLU 46 HB3 0.01 0.01 -0.03 -0.04 1.99 1.94 1v61A5 GLU 46 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.25 1v61A5 GLU 46 HG3 -0.02 0.14 -0.11 -0.04 2.34 2.31 1v61A5 ARG 47 H -0.06 0.92 0.51 -0.55 8.46 9.28 1v61A5 ARG 47 HA 0.07 0.13 0.81 -0.75 4.34 4.60 1v61A5 ARG 47 HB2 -0.12 0.02 -0.09 -0.04 1.90 1.66 1v61A5 ARG 47 HB3 -0.08 -0.05 0.03 -0.04 1.80 1.66 1v61A5 ARG 47 HG2 0.07 0.15 0.30 -0.04 1.67 2.15 1v61A5 ARG 47 HG3 0.02 0.06 -0.03 -0.04 1.67 1.68 1v61A5 ARG 47 HD2 0.12 -0.06 -0.02 -0.04 3.22 3.22 1v61A5 ARG 47 HD3 0.08 -0.02 -0.08 -0.04 3.22 3.16 1v61A5 TYR 48 H 0.22 0.57 0.35 -0.55 8.29 8.88 1v61A5 TYR 48 HA 0.04 0.25 1.10 -0.75 4.56 5.20 1v61A5 TYR 48 HB2 0.08 0.03 -0.03 -0.04 3.06 3.10 1v61A5 TYR 48 HB3 -0.01 -0.06 -0.01 -0.04 2.98 2.86 1v61A5 TYR 48 HD2 -0.16 0.04 -0.18 -0.04 7.15 6.81 1v61A5 TYR 48 HE2 0.02 -0.02 -0.14 -0.04 6.85 6.67 1v61A5 PHE 49 H 0.05 0.34 0.26 -0.55 8.34 8.44 1v61A5 PHE 49 HA 0.04 0.33 1.07 -0.75 4.62 5.31 1v61A5 PHE 49 HB2 -0.28 -0.01 0.15 -0.04 3.15 2.98 1v61A5 PHE 49 HB3 -0.07 -0.01 -0.03 -0.04 3.06 2.91 1v61A5 PHE 49 HD2 -0.19 0.11 -0.20 -0.04 7.28 6.96 1v61A5 PHE 49 HE2 -0.11 -0.00 -0.13 -0.04 7.38 7.10 1v61A5 PHE 49 HZ -0.08 -0.01 -0.14 -0.04 7.32 7.05 1v61A5 LEU 50 H 0.13 1.00 0.28 -0.55 8.37 9.24 1v61A5 LEU 50 HA 0.27 0.16 0.90 -0.75 4.35 4.93 1v61A5 LEU 50 HB2 0.03 -0.05 0.10 -0.04 1.64 1.67 1v61A5 LEU 50 HB3 0.33 0.01 -0.06 -0.04 1.64 1.88 1v61A5 LEU 50 HG 0.11 0.16 -0.13 -0.04 1.64 1.75 1v61A5 LEU 50 HD13 0.12 -0.00 -0.14 -0.04 0.93 0.87 1v61A5 LEU 50 HD23 0.05 0.01 -0.43 -0.04 0.89 0.49 1v61A5 LEU 51 H 0.14 0.36 0.15 -0.55 8.37 8.48 1v61A5 LEU 51 HA 0.10 0.19 0.89 -0.75 4.35 4.78 1v61A5 LEU 51 HB2 -0.34 0.15 0.15 -0.04 1.64 1.55 1v61A5 LEU 51 HB3 -0.28 -0.11 0.24 -0.04 1.64 1.44 1v61A5 LEU 51 HG 0.01 -0.16 0.02 -0.04 1.64 1.46 1v61A5 LEU 51 HD13 0.21 0.01 -0.08 -0.04 0.93 1.03 1v61A5 LEU 51 HD23 -0.05 0.02 0.01 -0.04 0.89 0.82 1v61A5 PHE 52 H 0.17 0.54 0.40 -0.55 8.34 8.90 1v61A5 PHE 52 HA -0.00 0.39 0.81 -0.75 4.62 5.06 1v61A5 PHE 52 HB2 0.06 -0.12 0.14 -0.04 3.15 3.19 1v61A5 PHE 52 HB3 0.04 0.03 0.01 -0.04 3.06 3.10 1v61A5 PHE 52 HD2 0.09 -0.13 -0.40 -0.04 7.28 6.80 1v61A5 PHE 52 HE2 0.16 -0.06 -0.13 -0.04 7.38 7.31 1v61A5 PHE 52 HZ 0.01 -0.01 -0.11 -0.04 7.32 7.17 1v61A5 SER 53 H 0.10 -0.02 -0.17 -0.55 8.46 7.81 1v61A5 SER 53 HA 0.02 -0.00 0.26 -0.75 4.49 4.02 1v61A5 SER 53 HB2 0.00 -0.01 0.11 -0.04 3.95 4.01 1v61A5 SER 53 HB3 0.01 -0.06 -0.42 -0.04 3.93 3.43 1v61A5 SER 54 H 0.08 -0.16 0.03 -0.55 8.46 7.86 1v61A5 SER 54 HA 0.04 0.13 0.38 -0.75 4.49 4.29 1v61A5 SER 54 HB2 0.07 0.29 -0.40 -0.04 3.95 3.87 1v61A5 SER 54 HB3 0.09 -0.03 -0.16 -0.04 3.93 3.79 1v61A5 VAL 55 H 0.09 0.07 0.18 -0.55 8.24 8.03 1v61A5 VAL 55 HA -0.01 0.26 0.91 -0.75 4.13 4.54 1v61A5 VAL 55 HB 0.03 0.10 -0.21 -0.04 2.12 2.00 1v61A5 VAL 55 HG13 0.07 0.01 -0.07 -0.04 0.97 0.93 1v61A5 VAL 55 HG23 -0.04 0.00 -0.29 -0.04 0.95 0.58 1v61A5 LEU 56 H -0.09 0.66 0.25 -0.55 8.37 8.65 1v61A5 LEU 56 HA -0.11 0.21 0.97 -0.75 4.35 4.67 1v61A5 LEU 56 HB2 -0.10 0.00 -0.03 -0.04 1.64 1.47 1v61A5 LEU 56 HB3 -0.21 -0.04 0.21 -0.04 1.64 1.56 1v61A5 LEU 56 HG -0.64 0.01 -0.09 -0.04 1.64 0.88 1v61A5 LEU 56 HD13 -0.96 -0.01 -0.25 -0.04 0.93 -0.33 1v61A5 LEU 56 HD23 -0.25 0.02 -0.22 -0.04 0.89 0.39 1v61A5 ILE 57 H -0.33 0.60 0.24 -0.55 8.25 8.21 1v61A5 ILE 57 HA -0.03 0.12 0.69 -0.75 4.18 4.21 1v61A5 ILE 57 HB -0.33 -0.03 0.16 -0.04 1.89 1.65 1v61A5 ILE 57 HG12 -0.73 -0.05 -0.08 -0.04 1.49 0.59 1v61A5 ILE 57 HG13 -1.34 0.03 -0.03 -0.04 1.21 -0.18 1v61A5 ILE 57 HG23 0.44 0.01 -0.12 -0.04 0.93 1.22 1v61A5 ILE 57 HD13 0.32 0.00 -0.09 -0.04 0.88 1.07 1v61A5 MET 58 H -0.12 0.41 0.41 -0.55 8.47 8.62 1v61A5 MET 58 HA 0.21 0.41 1.24 -0.75 4.52 5.63 1v61A5 MET 58 HB2 -0.08 -0.18 0.25 -0.04 2.15 2.09 1v61A5 MET 58 HB3 0.20 0.04 0.09 -0.04 2.03 2.32 1v61A5 MET 58 HG2 -0.27 -0.01 -0.16 -0.04 2.63 2.15 1v61A5 MET 58 HG3 -0.21 0.18 -0.06 -0.04 2.56 2.43 1v61A5 MET 58 HE3 -0.13 -0.04 -0.25 -0.04 2.10 1.64 1v61A5 LEU 59 H 0.22 0.55 0.42 -0.55 8.37 9.03 1v61A5 LEU 59 HA 0.17 0.45 1.05 -0.75 4.35 5.26 1v61A5 LEU 59 HB2 0.09 -0.03 -0.03 -0.04 1.64 1.62 1v61A5 LEU 59 HB3 0.20 -0.06 -0.04 -0.04 1.64 1.70 1v61A5 LEU 59 HG 0.24 -0.05 -0.31 -0.04 1.64 1.48 1v61A5 LEU 59 HD13 0.25 0.00 -0.48 -0.04 0.93 0.67 1v61A5 LEU 59 HD23 -0.17 -0.01 -0.16 -0.04 0.89 0.52 1v61A5 SER 60 H 0.23 0.31 0.36 -0.55 8.46 8.82 1v61A5 SER 60 HA 0.13 0.13 1.01 -0.75 4.49 5.01 1v61A5 SER 60 HB2 0.09 -0.04 0.08 -0.04 3.95 4.03 1v61A5 SER 60 HB3 0.06 0.09 0.10 -0.04 3.93 4.14 1v61A5 ALA 61 H 0.06 0.20 0.15 -0.55 8.40 8.26 1v61A5 ALA 61 HA -0.07 0.20 0.93 -0.75 4.34 4.65 1v61A5 ALA 61 HB3 -0.20 0.01 0.03 -0.04 1.41 1.21 1v61A5 SER 62 H -0.10 0.22 0.08 -0.55 8.46 8.11 1v61A5 SER 62 HA -0.03 0.03 0.38 -0.75 4.49 4.12 1v61A5 SER 62 HB2 -0.02 0.06 -0.45 -0.04 3.95 3.50 1v61A5 SER 62 HB3 -0.02 -0.04 -0.05 -0.04 3.93 3.78 1v61A5 PRO 63 HA -0.04 0.17 0.51 -0.51 4.44 4.58 1v61A5 PRO 63 HB2 -0.05 -0.10 0.06 -0.04 2.28 2.15 1v61A5 PRO 63 HB3 -0.03 0.08 0.09 -0.04 2.02 2.11 1v61A5 PRO 63 HG2 -0.07 -0.01 -0.00 -0.04 2.03 1.90 1v61A5 PRO 63 HG3 -0.04 0.09 0.01 -0.04 2.03 2.05 1v61A5 PRO 63 HD2 -0.09 -0.02 0.15 -0.04 3.68 3.68 1v61A5 PRO 63 HD3 -0.04 0.19 0.02 -0.04 3.65 3.79 1v61A5 ARG 64 H -0.04 0.16 0.04 -0.55 8.46 8.06 1v61A5 ARG 64 HA -0.07 0.25 0.94 -0.75 4.34 4.70 1v61A5 ARG 64 HB2 -0.03 0.02 0.14 -0.04 1.90 1.99 1v61A5 ARG 64 HB3 -0.04 0.08 -0.02 -0.04 1.80 1.78 1v61A5 ARG 64 HG2 -0.03 0.03 0.04 -0.04 1.67 1.67 1v61A5 ARG 64 HG3 -0.03 -0.05 0.17 -0.04 1.67 1.71 1v61A5 ARG 64 HD2 -0.02 0.02 0.10 -0.04 3.22 3.27 1v61A5 ARG 64 HD3 -0.02 0.01 0.04 -0.04 3.22 3.22 1v61A5 MET 65 H -0.09 0.19 -0.04 -0.55 8.47 7.99 1v61A5 MET 65 HA -0.04 0.06 0.35 -0.75 4.52 4.14 1v61A5 MET 65 HB2 -0.03 -0.01 -0.01 -0.04 2.15 2.05 1v61A5 MET 65 HB3 -0.03 0.18 0.33 -0.04 2.03 2.47 1v61A5 MET 65 HG2 -0.03 0.09 -0.49 -0.04 2.63 2.15 1v61A5 MET 65 HG3 -0.05 -0.24 -0.24 -0.04 2.56 1.99 1v61A5 MET 65 HE3 -0.03 -0.02 -0.05 -0.04 2.10 1.97 1v61A5 SER 66 H -0.08 -0.04 0.03 -0.55 8.46 7.83 1v61A5 SER 66 HA -0.05 0.16 0.51 -0.75 4.49 4.36 1v61A5 SER 66 HB2 -0.06 -0.07 0.06 -0.04 3.95 3.84 1v61A5 SER 66 HB3 -0.07 0.08 -0.03 -0.04 3.93 3.87 1v61A5 GLY 67 H -0.05 0.08 0.05 -0.55 8.43 7.96 1v61A5 GLY 67 HA2 -0.13 0.12 0.55 -0.51 4.01 4.04 1v61A5 GLY 67 HA3 -0.01 0.06 0.36 -0.51 4.01 3.91 1v61A5 PHE 68 H 0.15 0.24 0.14 -0.55 8.34 8.32 1v61A5 PHE 68 HA 0.01 0.28 0.87 -0.75 4.62 5.03 1v61A5 PHE 68 HB2 0.04 0.01 -0.06 -0.04 3.15 3.10 1v61A5 PHE 68 HB3 0.08 0.01 -0.10 -0.04 3.06 3.01 1v61A5 PHE 68 HD2 -0.01 -0.05 -0.24 -0.04 7.28 6.94 1v61A5 PHE 68 HE2 -0.27 -0.06 -0.12 -0.04 7.38 6.88 1v61A5 PHE 68 HZ -0.41 0.03 -0.10 -0.04 7.32 6.80 1v61A5 MET 69 H 0.26 0.34 0.29 -0.55 8.47 8.81 1v61A5 MET 69 HA 0.20 0.14 1.13 -0.75 4.52 5.24 1v61A5 MET 69 HB2 0.10 -0.05 -0.01 -0.04 2.15 2.15 1v61A5 MET 69 HB3 0.12 0.10 0.19 -0.04 2.03 2.40 1v61A5 MET 69 HG2 0.12 -0.01 -0.32 -0.04 2.63 2.38 1v61A5 MET 69 HG3 0.16 0.12 -0.10 -0.04 2.56 2.70 1v61A5 MET 69 HE3 0.08 0.01 -0.03 -0.04 2.10 2.11 1v61A5 TYR 70 H 0.37 1.07 0.30 -0.55 8.29 9.47 1v61A5 TYR 70 HA 0.21 0.23 0.83 -0.75 4.56 5.07 1v61A5 TYR 70 HB2 0.48 -0.13 -0.09 -0.04 3.06 3.29 1v61A5 TYR 70 HB3 0.27 0.10 -0.18 -0.04 2.98 3.13 1v61A5 TYR 70 HD2 0.35 0.01 -0.19 -0.04 7.15 7.27 1v61A5 TYR 70 HE2 -0.06 -0.02 -0.12 -0.04 6.85 6.60 1v61A5 GLN 71 H -0.49 0.31 0.26 -0.55 8.47 8.00 1v61A5 GLN 71 HA -0.02 0.22 1.03 -0.75 4.36 4.83 1v61A5 GLN 71 HB2 -0.11 -0.10 0.16 -0.04 2.15 2.05 1v61A5 GLN 71 HB3 -0.05 -0.02 0.01 -0.04 2.02 1.91 1v61A5 GLN 71 HG2 0.03 0.02 -0.53 -0.04 2.40 1.87 1v61A5 GLN 71 HG3 0.02 -0.00 -0.16 -0.04 2.39 2.21 1v61A5 GLN 71 HE21 0.06 0.04 -0.19 -0.04 6.97 6.84 1v61A5 GLN 71 HE22 0.04 -0.04 -0.06 -0.04 7.69 7.60 1v61A5 GLY 72 H -0.39 0.14 0.27 -0.55 8.43 7.90 1v61A5 GLY 72 HA2 -0.16 0.23 0.82 -0.51 4.01 4.39 1v61A5 GLY 72 HA3 -0.14 0.01 0.31 -0.51 4.01 3.68 1v61A5 LYS 73 H -0.05 0.28 0.17 -0.55 8.42 8.27 1v61A5 LYS 73 HA -0.10 0.35 0.81 -0.75 4.32 4.63 1v61A5 LYS 73 HB2 0.01 -0.05 -0.10 -0.04 1.87 1.68 1v61A5 LYS 73 HB3 0.20 0.04 -0.25 -0.04 1.79 1.74 1v61A5 LYS 73 HG2 0.04 -0.01 0.04 -0.04 1.46 1.49 1v61A5 LYS 73 HG3 -0.01 -0.01 -0.20 -0.04 1.46 1.20 1v61A5 LYS 73 HD2 -0.03 -0.01 -0.11 -0.04 1.69 1.49 1v61A5 LYS 73 HD3 -0.08 0.06 -0.06 -0.04 1.68 1.56 1v61A5 LYS 73 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.83 1v61A5 LYS 73 HE3 -0.02 -0.02 -0.12 -0.04 2.99 2.79 1v61A5 ILE 74 H -0.12 0.32 0.20 -0.55 8.25 8.10 1v61A5 ILE 74 HA -0.05 0.28 0.98 -0.75 4.18 4.64 1v61A5 ILE 74 HB -0.11 -0.06 0.03 -0.04 1.89 1.71 1v61A5 ILE 74 HG12 -0.07 0.04 -0.28 -0.04 1.49 1.14 1v61A5 ILE 74 HG13 -0.14 -0.03 -0.20 -0.04 1.21 0.80 1v61A5 ILE 74 HG23 -0.04 0.04 -0.22 -0.04 0.93 0.67 1v61A5 ILE 74 HD13 -0.09 -0.00 -0.13 -0.04 0.88 0.62 1v61A5 PRO 75 HA -0.00 0.20 0.81 -0.51 4.44 4.94 1v61A5 PRO 75 HB2 -0.00 -0.08 0.13 -0.04 2.28 2.29 1v61A5 PRO 75 HB3 -0.00 0.10 0.14 -0.04 2.02 2.21 1v61A5 PRO 75 HG2 -0.01 -0.03 0.16 -0.04 2.03 2.11 1v61A5 PRO 75 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 1v61A5 PRO 75 HD2 -0.02 0.09 0.19 -0.04 3.68 3.90 1v61A5 PRO 75 HD3 -0.02 0.28 0.23 -0.04 3.65 4.09 1v61A5 ILE 76 H 0.01 0.84 0.10 -0.55 8.25 8.65 1v61A5 ILE 76 HA 0.02 -0.03 0.16 -0.75 4.18 3.57 1v61A5 ILE 76 HB 0.02 0.05 0.03 -0.04 1.89 1.94 1v61A5 ILE 76 HG12 0.03 -0.15 -0.51 -0.04 1.49 0.82 1v61A5 ILE 76 HG13 0.03 -0.08 -0.22 -0.04 1.21 0.90 1v61A5 ILE 76 HG23 0.02 0.01 -0.39 -0.04 0.93 0.52 1v61A5 ILE 76 HD13 0.04 0.02 -0.16 -0.04 0.88 0.74 1v61A5 ALA 77 H 0.01 -0.06 -0.56 -0.55 8.40 7.24 1v61A5 ALA 77 HA 0.01 0.20 0.42 -0.75 4.34 4.21 1v61A5 ALA 77 HB3 0.00 -0.05 0.11 -0.04 1.41 1.43 1v61A5 GLY 78 H 0.00 -0.03 0.05 -0.55 8.43 7.90 1v61A5 GLY 78 HA2 0.00 0.06 0.38 -0.51 4.01 3.94 1v61A5 GLY 78 HA3 -0.00 -0.13 0.32 -0.51 4.01 3.69 1v61A5 MET 79 H 0.00 0.27 -0.78 -0.55 8.47 7.42 1v61A5 MET 79 HA 0.01 0.23 0.38 -0.75 4.52 4.38 1v61A5 MET 79 HB2 0.01 -0.07 -0.27 -0.04 2.15 1.78 1v61A5 MET 79 HB3 0.02 0.27 -0.00 -0.04 2.03 2.27 1v61A5 MET 79 HG2 0.06 -0.04 -0.22 -0.04 2.63 2.39 1v61A5 MET 79 HG3 0.03 -0.02 -0.06 -0.04 2.56 2.46 1v61A5 MET 79 HE3 -0.05 0.05 -0.28 -0.04 2.10 1.77 1v61A5 VAL 80 H 0.03 0.06 0.16 -0.55 8.24 7.94 1v61A5 VAL 80 HA 0.03 0.26 0.89 -0.75 4.13 4.55 1v61A5 VAL 80 HB 0.02 -0.17 0.03 -0.04 2.12 1.95 1v61A5 VAL 80 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 1v61A5 VAL 80 HG23 0.01 0.10 -0.20 -0.04 0.95 0.82 1v61A5 VAL 81 H 0.04 0.30 0.10 -0.55 8.24 8.13 1v61A5 VAL 81 HA 0.12 0.27 1.07 -0.75 4.13 4.83 1v61A5 VAL 81 HB 0.04 0.08 0.01 -0.04 2.12 2.20 1v61A5 VAL 81 HG13 0.01 -0.04 -0.11 -0.04 0.97 0.79 1v61A5 VAL 81 HG23 0.16 0.02 -0.10 -0.04 0.95 0.99 1v61A5 ASN 82 H 0.11 -0.10 0.21 -0.55 8.53 8.21 1v61A5 ASN 82 HA 0.04 0.23 0.41 -0.75 4.76 4.69 1v61A5 ASN 82 HB2 0.04 -0.14 -0.20 -0.04 2.88 2.54 1v61A5 ASN 82 HB3 0.03 0.16 0.07 -0.04 2.79 3.02 1v61A5 ASN 82 HD21 0.03 -0.13 -0.27 -0.04 7.03 6.62 1v61A5 ASN 82 HD22 0.02 0.00 -0.09 -0.04 7.74 7.63 1v61A5 ARG 83 H 0.11 0.07 0.17 -0.55 8.46 8.25 1v61A5 ARG 83 HA 0.24 -0.10 0.59 -0.75 4.34 4.31 1v61A5 ARG 83 HB2 0.17 0.11 0.23 -0.04 1.90 2.37 1v61A5 ARG 83 HB3 0.09 -0.08 0.06 -0.04 1.80 1.83 1v61A5 ARG 83 HG2 0.06 0.29 -0.99 -0.04 1.67 0.99 1v61A5 ARG 83 HG3 0.07 -0.04 -0.05 -0.04 1.67 1.61 1v61A5 ARG 83 HD2 0.04 -0.10 -0.23 -0.04 3.22 2.89 1v61A5 ARG 83 HD3 0.02 -0.02 -0.12 -0.04 3.22 3.06 1v61A5 LEU 84 H 0.09 -0.26 -0.39 -0.55 8.37 7.26 1v61A5 LEU 84 HA 0.03 -0.08 0.22 -0.75 4.35 3.77 1v61A5 LEU 84 HB2 0.03 0.07 -0.51 -0.04 1.64 1.20 1v61A5 LEU 84 HB3 0.01 0.01 0.12 -0.04 1.64 1.73 1v61A5 LEU 84 HG -0.04 0.02 -0.15 -0.04 1.64 1.43 1v61A5 LEU 84 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.80 1v61A5 LEU 84 HD23 -0.04 -0.03 -0.45 -0.04 0.89 0.33 1v61A5 ASP 85 H 0.04 0.30 -0.04 -0.55 8.40 8.15 1v61A5 ASP 85 HA 0.02 -0.08 0.35 -0.75 4.63 4.17 1v61A5 ASP 85 HB2 0.02 -0.27 0.06 -0.04 2.71 2.48 1v61A5 ASP 85 HB3 0.03 0.31 0.38 -0.04 2.70 3.38 1v61A5 GLU 86 H 0.02 0.11 0.13 -0.55 8.60 8.31 1v61A5 GLU 86 HA 0.02 0.15 0.52 -0.75 4.29 4.22 1v61A5 GLU 86 HB2 0.01 -0.06 0.14 -0.04 2.09 2.14 1v61A5 GLU 86 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 1v61A5 GLU 86 HG2 0.01 0.07 0.11 -0.04 2.34 2.48 1v61A5 GLU 86 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 1v61A5 ILE 87 H 0.02 -0.09 -0.49 -0.55 8.25 7.13 1v61A5 ILE 87 HA 0.01 0.15 0.47 -0.75 4.18 4.06 1v61A5 ILE 87 HB 0.02 -0.04 -0.02 -0.04 1.89 1.81 1v61A5 ILE 87 HG12 0.01 -0.03 -0.07 -0.04 1.49 1.37 1v61A5 ILE 87 HG13 0.02 0.00 -0.01 -0.04 1.21 1.18 1v61A5 ILE 87 HG23 0.01 0.04 0.01 -0.04 0.93 0.95 1v61A5 ILE 87 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 1v61A5 GLU 88 H 0.02 0.05 -0.08 -0.55 8.60 8.05 1v61A5 GLU 88 HA 0.02 0.25 0.65 -0.75 4.29 4.47 1v61A5 GLU 88 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 1v61A5 GLU 88 HB3 0.01 0.12 -0.14 -0.04 1.99 1.94 1v61A5 GLU 88 HG2 0.02 -0.10 0.01 -0.04 2.34 2.23 1v61A5 GLU 88 HG3 0.02 -0.01 0.13 -0.04 2.34 2.43 1v61A5 GLY 89 H 0.04 0.27 -0.16 -0.55 8.43 8.04 1v61A5 GLY 89 HA2 0.08 0.09 0.29 -0.51 4.01 3.97 1v61A5 GLY 89 HA3 0.05 0.09 0.77 -0.51 4.01 4.41 1v61A5 SER 90 H 0.03 0.14 0.03 -0.55 8.46 8.11 1v61A5 SER 90 HA 0.02 -0.01 0.40 -0.75 4.49 4.15 1v61A5 SER 90 HB2 0.02 -0.11 -0.12 -0.04 3.95 3.70 1v61A5 SER 90 HB3 0.02 0.25 0.25 -0.04 3.93 4.41 1v61A5 ASP 91 H 0.03 0.70 0.42 -0.55 8.40 9.01 1v61A5 ASP 91 HA -0.01 0.17 0.90 -0.75 4.63 4.94 1v61A5 ASP 91 HB2 0.02 0.19 0.11 -0.04 2.71 2.98 1v61A5 ASP 91 HB3 -0.01 -0.09 -0.00 -0.04 2.70 2.56 1v61A5 CYS 92 H -0.06 0.16 0.04 -0.55 8.50 8.09 1v61A5 CYS 92 HA -0.09 0.21 0.93 -0.75 4.58 4.87 1v61A5 CYS 92 HB2 -0.18 0.00 0.11 -0.04 2.97 2.87 1v61A5 CYS 92 HB3 -0.46 -0.06 0.11 -0.04 2.97 2.53 1v61A5 MET 93 H 0.31 0.41 -0.02 -0.55 8.47 8.62 1v61A5 MET 93 HA 0.41 0.00 0.36 -0.75 4.52 4.54 1v61A5 MET 93 HB2 -0.07 0.03 -0.01 -0.04 2.15 2.06 1v61A5 MET 93 HB3 -0.09 0.14 0.31 -0.04 2.03 2.35 1v61A5 MET 93 HG2 -0.06 -0.01 -0.39 -0.04 2.63 2.13 1v61A5 MET 93 HG3 0.03 -0.01 -0.43 -0.04 2.56 2.11 1v61A5 MET 93 HE3 -0.16 -0.00 -0.08 -0.04 2.10 1.81 1v61A5 PHE 94 H 0.05 0.40 0.21 -0.55 8.34 8.45 1v61A5 PHE 94 HA 0.02 -0.01 0.67 -0.75 4.62 4.56 1v61A5 PHE 94 HB2 -0.01 -0.11 0.20 -0.04 3.15 3.19 1v61A5 PHE 94 HB3 0.00 0.06 -0.16 -0.04 3.06 2.92 1v61A5 PHE 94 HD2 0.06 0.00 -0.13 -0.04 7.28 7.18 1v61A5 PHE 94 HE2 -0.09 0.00 -0.15 -0.04 7.38 7.10 1v61A5 PHE 94 HZ -0.47 -0.01 -0.12 -0.04 7.32 6.68 1v61A5 GLU 95 H 0.12 0.03 0.25 -0.55 8.60 8.46 1v61A5 GLU 95 HA -0.22 0.42 1.16 -0.75 4.29 4.89 1v61A5 GLU 95 HB2 -0.04 0.01 -0.08 -0.04 2.09 1.93 1v61A5 GLU 95 HB3 -0.04 -0.03 -0.14 -0.04 1.99 1.74 1v61A5 GLU 95 HG2 0.04 -0.10 0.05 -0.04 2.34 2.29 1v61A5 GLU 95 HG3 0.01 -0.01 -0.25 -0.04 2.34 2.06 1v61A5 ILE 96 H -0.04 0.44 0.23 -0.55 8.25 8.33 1v61A5 ILE 96 HA 0.07 0.29 0.98 -0.75 4.18 4.76 1v61A5 ILE 96 HB 0.05 -0.04 0.14 -0.04 1.89 1.99 1v61A5 ILE 96 HG12 0.25 0.09 -0.16 -0.04 1.49 1.63 1v61A5 ILE 96 HG13 0.13 -0.07 -0.45 -0.04 1.21 0.77 1v61A5 ILE 96 HG23 -0.03 0.03 -0.12 -0.04 0.93 0.76 1v61A5 ILE 96 HD13 0.21 -0.01 -0.12 -0.04 0.88 0.91 1v61A5 THR 97 H 0.03 0.38 0.11 -0.55 8.28 8.25 1v61A5 THR 97 HA 0.00 0.04 0.77 -0.75 4.39 4.45 1v61A5 THR 97 HB 0.00 -0.04 0.08 -0.04 4.32 4.32 1v61A5 THR 97 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 1v61A5 GLY 98 H -0.00 -0.05 0.02 -0.55 8.43 7.85 1v61A5 GLY 98 HA2 -0.00 0.55 0.45 -0.51 4.01 4.50 1v61A5 GLY 98 HA3 -0.01 -0.05 0.24 -0.51 4.01 3.68 1v61A5 SER 99 H -0.01 0.05 0.11 -0.55 8.46 8.06 1v61A5 SER 99 HA -0.00 0.27 0.78 -0.75 4.49 4.78 1v61A5 SER 99 HB2 -0.01 0.05 -0.14 -0.04 3.95 3.82 1v61A5 SER 99 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.94 1v61A5 THR 100 H -0.01 0.01 0.10 -0.55 8.28 7.84 1v61A5 THR 100 HA -0.01 0.28 0.80 -0.75 4.39 4.70 1v61A5 THR 100 HB -0.02 -0.15 0.19 -0.04 4.32 4.30 1v61A5 THR 100 HG23 -0.02 0.01 -0.22 -0.04 1.22 0.95 1v61A5 VAL 101 H -0.02 0.03 0.20 -0.55 8.24 7.90 1v61A5 VAL 101 HA 0.00 0.26 0.91 -0.75 4.13 4.55 1v61A5 VAL 101 HB 0.01 0.07 0.01 -0.04 2.12 2.16 1v61A5 VAL 101 HG13 -0.00 0.02 -0.17 -0.04 0.97 0.78 1v61A5 VAL 101 HG23 -0.01 -0.03 0.04 -0.04 0.95 0.91 1v61A5 GLU 102 H -0.02 -0.10 0.13 -0.55 8.60 8.06 1v61A5 GLU 102 HA 0.02 0.08 0.33 -0.75 4.29 3.97 1v61A5 GLU 102 HB2 -0.08 -0.03 0.11 -0.04 2.09 2.05 1v61A5 GLU 102 HB3 -0.02 -0.11 0.02 -0.04 1.99 1.83 1v61A5 GLU 102 HG2 0.06 0.19 -0.01 -0.04 2.34 2.54 1v61A5 GLU 102 HG3 -0.09 -0.06 -0.01 -0.04 2.34 2.14 1v61A5 ARG 103 H 0.00 -0.16 -0.54 -0.55 8.46 7.21 1v61A5 ARG 103 HA 0.00 -0.11 0.15 -0.75 4.34 3.64 1v61A5 ARG 103 HB2 0.01 0.04 -0.18 -0.04 1.90 1.73 1v61A5 ARG 103 HB3 0.01 0.32 -0.03 -0.04 1.80 2.06 1v61A5 ARG 103 HG2 -0.02 -0.03 -0.48 -0.04 1.67 1.09 1v61A5 ARG 103 HG3 -0.01 -0.09 -0.15 -0.04 1.67 1.38 1v61A5 ARG 103 HD2 -0.02 0.05 -0.14 -0.04 3.22 3.08 1v61A5 ARG 103 HD3 -0.02 -0.08 -0.15 -0.04 3.22 2.92 1v61A5 ILE 104 H -0.00 0.14 -0.11 -0.55 8.25 7.73 1v61A5 ILE 104 HA 0.01 0.22 0.75 -0.75 4.18 4.41 1v61A5 ILE 104 HB 0.04 0.31 0.22 -0.04 1.89 2.41 1v61A5 ILE 104 HG12 0.12 0.03 -0.13 -0.04 1.49 1.47 1v61A5 ILE 104 HG13 0.04 -0.05 -0.25 -0.04 1.21 0.91 1v61A5 ILE 104 HG23 0.20 -0.03 -0.16 -0.04 0.93 0.90 1v61A5 ILE 104 HD13 0.09 -0.01 -0.09 -0.04 0.88 0.83 1v61A5 VAL 105 H -0.04 0.34 0.09 -0.55 8.24 8.07 1v61A5 VAL 105 HA -0.20 0.16 0.84 -0.75 4.13 4.19 1v61A5 VAL 105 HB -0.04 0.09 0.24 -0.04 2.12 2.37 1v61A5 VAL 105 HG13 -0.16 -0.00 -0.10 -0.04 0.97 0.67 1v61A5 VAL 105 HG23 -0.06 0.03 -0.09 -0.04 0.95 0.78 1v61A5 VAL 106 H -0.54 0.38 0.17 -0.55 8.24 7.70 1v61A5 VAL 106 HA -0.30 0.09 0.51 -0.75 4.13 3.67 1v61A5 VAL 106 HB -1.31 -0.03 0.06 -0.04 2.12 0.80 1v61A5 VAL 106 HG13 -0.37 0.01 -0.18 -0.04 0.97 0.39 1v61A5 VAL 106 HG23 -0.26 0.02 -0.17 -0.04 0.95 0.50 1v61A5 HIS 107 H -0.01 0.45 0.30 -0.55 8.41 8.61 1v61A5 HIS 107 HA -0.09 0.02 0.57 -0.75 4.63 4.38 1v61A5 HIS 107 HB2 -0.10 -0.06 0.33 -0.04 3.26 3.40 1v61A5 HIS 107 HB3 -0.07 0.10 0.09 -0.04 3.20 3.28 1v61A5 HIS 107 HD2 -0.06 0.01 0.05 -0.04 6.97 6.93 1v61A5 HIS 107 HE1 -0.06 -0.02 -0.00 -0.04 7.75 7.62 1v61A5 CYS 108 H -0.04 0.14 0.24 -0.55 8.50 8.29 1v61A5 CYS 108 HA 0.19 -0.01 0.28 -0.75 4.58 4.29 1v61A5 CYS 108 HB2 -0.27 -0.14 -0.02 -0.04 2.97 2.50 1v61A5 CYS 108 HB3 -0.29 0.10 0.02 -0.04 2.97 2.76 1v61A5 ASN 109 H 0.09 -0.12 0.17 -0.55 8.53 8.12 1v61A5 ASN 109 HA 0.03 0.29 0.98 -0.75 4.76 5.30 1v61A5 ASN 109 HB2 0.03 0.16 -0.04 -0.04 2.88 2.98 1v61A5 ASN 109 HB3 0.08 -0.14 0.08 -0.04 2.79 2.77 1v61A5 ASN 109 HD21 0.06 0.27 0.07 -0.04 7.03 7.38 1v61A5 ASN 109 HD22 0.08 -0.06 0.06 -0.04 7.74 7.78 1v61A5 ASN 110 H 0.11 0.07 0.21 -0.55 8.53 8.37 1v61A5 ASN 110 HA 0.04 0.24 0.69 -0.75 4.76 4.97 1v61A5 ASN 110 HB2 0.12 -0.01 -0.05 -0.04 2.88 2.90 1v61A5 ASN 110 HB3 0.11 -0.14 -0.07 -0.04 2.79 2.64 1v61A5 ASN 110 HD21 0.07 -0.12 -0.57 -0.04 7.03 6.37 1v61A5 ASN 110 HD22 0.06 0.02 0.02 -0.04 7.74 7.79 1v61A5 ASN 111 H 0.04 0.25 0.11 -0.55 8.53 8.38 1v61A5 ASN 111 HA 0.08 0.09 0.33 -0.75 4.76 4.51 1v61A5 ASN 111 HB2 0.04 0.04 0.19 -0.04 2.88 3.10 1v61A5 ASN 111 HB3 0.07 0.02 0.10 -0.04 2.79 2.94 1v61A5 ASN 111 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.00 1v61A5 ASN 111 HD22 -0.02 0.06 0.00 -0.04 7.74 7.75 1v61A5 GLN 112 H 0.09 0.14 -0.01 -0.55 8.47 8.14 1v61A5 GLN 112 HA 0.11 0.08 0.31 -0.75 4.36 4.10 1v61A5 GLN 112 HB2 0.14 0.10 -0.02 -0.04 2.15 2.33 1v61A5 GLN 112 HB3 0.09 0.07 0.09 -0.04 2.02 2.23 1v61A5 GLN 112 HG2 0.08 0.02 0.08 -0.04 2.40 2.54 1v61A5 GLN 112 HG3 0.12 -0.24 -0.04 -0.04 2.39 2.18 1v61A5 GLN 112 HE21 0.18 -0.08 -0.01 -0.04 6.97 7.02 1v61A5 GLN 112 HE22 0.11 0.16 0.02 -0.04 7.69 7.94 1v61A5 ASP 113 H 0.18 0.04 -0.24 -0.55 8.40 7.83 1v61A5 ASP 113 HA 0.28 0.06 0.31 -0.75 4.63 4.52 1v61A5 ASP 113 HB2 0.15 -0.10 0.12 -0.04 2.71 2.84 1v61A5 ASP 113 HB3 0.08 0.04 -0.01 -0.04 2.70 2.76 1v61A5 PHE 114 H 0.22 0.72 0.06 -0.55 8.34 8.79 1v61A5 PHE 114 HA 0.00 -0.07 0.33 -0.75 4.62 4.13 1v61A5 PHE 114 HB2 0.02 -0.20 0.11 -0.04 3.15 3.03 1v61A5 PHE 114 HB3 0.02 0.12 0.26 -0.04 3.06 3.42 1v61A5 PHE 114 HD2 0.04 -0.02 -0.06 -0.04 7.28 7.20 1v61A5 PHE 114 HE2 0.14 0.02 -0.10 -0.04 7.38 7.39 1v61A5 PHE 114 HZ 0.07 -0.01 -0.07 -0.04 7.32 7.27 1v61A5 GLN 115 H 0.26 0.85 0.02 -0.55 8.47 9.05 1v61A5 GLN 115 HA -0.05 -0.04 0.32 -0.75 4.36 3.84 1v61A5 GLN 115 HB2 0.13 0.07 0.02 -0.04 2.15 2.33 1v61A5 GLN 115 HB3 0.05 0.03 0.02 -0.04 2.02 2.08 1v61A5 GLN 115 HG2 0.11 -0.03 0.02 -0.04 2.40 2.46 1v61A5 GLN 115 HG3 0.07 -0.02 -0.03 -0.04 2.39 2.37 1v61A5 GLN 115 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 1v61A5 GLN 115 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 1v61A5 GLU 116 H 0.02 0.64 -0.10 -0.55 8.60 8.60 1v61A5 GLU 116 HA -0.02 -0.04 0.39 -0.75 4.29 3.87 1v61A5 GLU 116 HB2 0.15 0.16 0.22 -0.04 2.09 2.59 1v61A5 GLU 116 HB3 -0.08 -0.06 0.06 -0.04 1.99 1.87 1v61A5 GLU 116 HG2 0.28 -0.01 -0.01 -0.04 2.34 2.57 1v61A5 GLU 116 HG3 0.06 -0.06 0.06 -0.04 2.34 2.37 1v61A5 TRP 117 H -0.20 0.54 0.03 -0.55 7.97 7.79 1v61A5 TRP 117 HA -0.26 -0.07 0.35 -0.75 4.62 3.88 1v61A5 TRP 117 HB2 -0.53 0.18 0.16 -0.04 3.23 2.99 1v61A5 TRP 117 HB3 -0.59 -0.06 -0.05 -0.04 3.23 2.49 1v61A5 TRP 117 HD1 -0.80 0.02 -0.23 -0.04 7.22 6.18 1v61A5 TRP 117 HE1 -0.28 -0.05 -0.27 -0.04 10.20 9.57 1v61A5 TRP 117 HE3 -0.11 -0.02 -0.02 -0.04 7.59 7.39 1v61A5 TRP 117 HZ2 0.09 0.06 0.23 -0.04 7.44 7.77 1v61A5 TRP 117 HZ3 0.04 -0.06 -0.07 -0.04 7.13 7.00 1v61A5 TRP 117 HH2 0.11 -0.11 -0.28 -0.04 7.19 6.87 1v61A5 MET 118 H -0.38 0.62 -0.19 -0.55 8.47 7.98 1v61A5 MET 118 HA -0.35 -0.09 0.36 -0.75 4.52 3.69 1v61A5 MET 118 HB2 -0.37 0.16 0.14 -0.04 2.15 2.05 1v61A5 MET 118 HB3 -0.21 -0.00 -0.05 -0.04 2.03 1.73 1v61A5 MET 118 HG2 -0.75 -0.10 -0.04 -0.04 2.63 1.70 1v61A5 MET 118 HG3 -1.15 -0.03 -0.10 -0.04 2.56 1.23 1v61A5 MET 118 HE3 -0.10 -0.02 0.00 -0.04 2.10 1.94 1v61A5 GLU 119 H -0.13 0.80 0.05 -0.55 8.60 8.77 1v61A5 GLU 119 HA -0.06 -0.00 0.37 -0.75 4.29 3.84 1v61A5 GLU 119 HB2 -0.05 0.07 0.21 -0.04 2.09 2.28 1v61A5 GLU 119 HB3 -0.05 -0.07 0.10 -0.04 1.99 1.93 1v61A5 GLU 119 HG2 -0.03 -0.01 0.00 -0.04 2.34 2.26 1v61A5 GLU 119 HG3 -0.02 -0.05 -0.02 -0.04 2.34 2.21 1v61A5 GLN 120 H -0.10 0.52 0.08 -0.55 8.47 8.43 1v61A5 GLN 120 HA -0.06 0.04 0.37 -0.75 4.36 3.96 1v61A5 GLN 120 HB2 -0.10 -0.07 0.03 -0.04 2.15 1.97 1v61A5 GLN 120 HB3 -0.10 -0.00 0.09 -0.04 2.02 1.96 1v61A5 GLN 120 HG2 -0.17 0.35 0.19 -0.04 2.40 2.74 1v61A5 GLN 120 HG3 -0.15 -0.05 0.10 -0.04 2.39 2.26 1v61A5 GLN 120 HE21 -0.76 0.02 0.07 -0.04 6.97 6.25 1v61A5 GLN 120 HE22 -1.33 -0.05 0.05 -0.04 7.69 6.32 1v61A5 LEU 121 H -0.08 0.70 -0.02 -0.55 8.37 8.42 1v61A5 LEU 121 HA -0.00 -0.12 0.37 -0.75 4.35 3.84 1v61A5 LEU 121 HB2 -0.12 0.15 0.17 -0.04 1.64 1.80 1v61A5 LEU 121 HB3 -0.03 -0.07 -0.02 -0.04 1.64 1.48 1v61A5 LEU 121 HG 0.10 -0.06 0.09 -0.04 1.64 1.73 1v61A5 LEU 121 HD13 -0.07 -0.07 -0.19 -0.04 0.93 0.55 1v61A5 LEU 121 HD23 0.16 -0.03 -0.06 -0.04 0.89 0.92 1v61A5 ASN 122 H -0.07 0.88 -0.14 -0.55 8.53 8.65 1v61A5 ASN 122 HA -0.03 -0.07 0.34 -0.75 4.76 4.25 1v61A5 ASN 122 HB2 -0.05 0.30 0.30 -0.04 2.88 3.39 1v61A5 ASN 122 HB3 -0.03 -0.06 -0.02 -0.04 2.79 2.64 1v61A5 ASN 122 HD21 -0.07 0.20 -0.07 -0.04 7.03 7.05 1v61A5 ASN 122 HD22 -0.04 -0.09 -0.03 -0.04 7.74 7.54 1v61A5 ARG 123 H -0.03 0.55 -0.66 -0.55 8.46 7.77 1v61A5 ARG 123 HA -0.01 0.12 0.86 -0.75 4.34 4.55 1v61A5 ARG 123 HB2 -0.02 -0.07 0.05 -0.04 1.90 1.82 1v61A5 ARG 123 HB3 -0.03 0.11 0.25 -0.04 1.80 2.09 1v61A5 ARG 123 HG2 -0.01 -0.00 -0.28 -0.04 1.67 1.34 1v61A5 ARG 123 HG3 -0.01 0.00 -0.12 -0.04 1.67 1.50 1v61A5 ARG 123 HD2 -0.02 -0.05 0.00 -0.04 3.22 3.11 1v61A5 ARG 123 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1v61A5 LEU 124 H -0.02 0.55 0.20 -0.55 8.37 8.56 1v61A5 LEU 124 HA -0.00 0.01 0.30 -0.75 4.35 3.91 1v61A5 LEU 124 HB2 0.01 -0.06 0.05 -0.04 1.64 1.60 1v61A5 LEU 124 HB3 0.01 -0.12 -0.07 -0.04 1.64 1.43 1v61A5 LEU 124 HG -0.03 0.10 -0.49 -0.04 1.64 1.18 1v61A5 LEU 124 HD13 -0.03 -0.05 -0.06 -0.04 0.93 0.75 1v61A5 LEU 124 HD23 -0.02 0.03 0.01 -0.04 0.89 0.87 1v61A5 THR 125 H 0.00 0.45 -0.03 -0.55 8.28 8.15 1v61A5 THR 125 HA 0.01 0.24 0.46 -0.75 4.39 4.35 1v61A5 THR 125 HB 0.02 0.00 -0.05 -0.04 4.32 4.25 1v61A5 THR 125 HG23 0.03 -0.10 -0.09 -0.04 1.22 1.03 1v61A5 LYS 126 H -0.00 0.13 -0.47 -0.55 8.42 7.53 1v61A5 LYS 126 HA -0.00 0.14 0.41 -0.75 4.32 4.11 1v61A5 LYS 126 HB2 0.00 0.13 -0.40 -0.04 1.87 1.56 1v61A5 LYS 126 HB3 0.00 -0.13 0.29 -0.04 1.79 1.91 1v61A5 LYS 126 HG2 -0.00 0.02 0.21 -0.04 1.46 1.65 1v61A5 LYS 126 HG3 -0.00 -0.06 0.05 -0.04 1.46 1.41 1v61A5 LYS 126 HD2 -0.00 -0.06 0.06 -0.04 1.69 1.65 1v61A5 LYS 126 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 1v61A5 LYS 126 HE2 -0.00 0.00 0.04 -0.04 2.99 2.98 1v61A5 LYS 126 HE3 -0.00 -0.06 0.02 -0.04 2.99 2.90 1v61A5 SER 127 H 0.00 0.12 0.01 -0.55 8.46 8.04 1v61A5 SER 127 HA 0.01 0.22 1.02 -0.75 4.49 4.98 1v61A5 SER 127 HB2 0.01 0.15 -0.10 -0.04 3.95 3.97 1v61A5 SER 127 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 1v61A5 GLY 128 H 0.01 0.09 0.14 -0.55 8.43 8.12 1v61A5 GLY 128 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 1v61A5 GLY 128 HA3 0.01 0.23 0.84 -0.51 4.01 4.57 1v61A5 PRO 129 HA 0.00 0.05 0.58 -0.51 4.44 4.57 1v61A5 PRO 129 HB2 0.00 -0.01 0.04 -0.04 2.28 2.27 1v61A5 PRO 129 HB3 0.00 0.00 0.09 -0.04 2.02 2.08 1v61A5 PRO 129 HG2 0.01 0.02 0.14 -0.04 2.03 2.15 1v61A5 PRO 129 HG3 0.01 0.03 0.12 -0.04 2.03 2.15 1v61A5 PRO 129 HD2 0.01 0.17 0.20 -0.04 3.68 4.02 1v61A5 PRO 129 HD3 0.01 0.12 0.24 -0.04 3.65 3.97 1v61A5 SER 130 H 0.00 0.21 0.21 -0.55 8.46 8.34 1v61A5 SER 130 HA 0.00 0.14 0.75 -0.75 4.49 4.63 1v61A5 SER 130 HB2 0.00 0.12 0.01 -0.04 3.95 4.04 1v61A5 SER 130 HB3 0.00 -0.03 -0.05 -0.04 3.93 3.81 1v61A5 SER 131 H 0.00 0.15 0.10 -0.55 8.46 8.17 1v61A5 SER 131 HA 0.00 -0.03 0.30 -0.75 4.49 4.01 1v61A5 SER 131 HB2 0.00 -0.00 0.17 -0.04 3.95 4.08 1v61A5 SER 131 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 1v61A5 GLY 132 H 0.00 0.04 0.19 -0.55 8.43 8.11 1v61A5 GLY 132 HA2 0.00 0.17 0.59 -0.51 4.01 4.26 1v61A5 GLY 132 HA3 0.00 0.10 0.19 -0.51 4.01 3.79