============================================================================= 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. TYR 4 0.840 0.184 81.620 52.652 -99.200 -91.000 HIS 9 0.900 -15.741 78.872 49.394 -99.200 -91.000 TYR 18 0.840 -18.305 70.323 42.323 -99.200 -91.000 HIS 33 0.900 -23.416 83.772 46.060 -99.200 -91.000 HIS 41 0.900 -12.532 79.513 44.759 -99.200 -91.000 TYR 51 0.840 5.015 86.525 37.669 -99.200 -91.000 PHE 60 1.000 -9.949 84.736 37.565 -99.200 -91.000 TRP 67 1.040 -13.695 86.180 34.560 -99.200 -91.000 TRP6 67 1.020 -12.403 84.621 33.335 -99.200 -91.000 PHE 75 1.000 -13.336 81.441 38.212 -99.200 -91.000 HIS 107 0.900 -12.538 60.533 47.651 -99.200 -91.000 PHE 130 1.000 -5.767 64.744 51.161 -99.200 -91.000 HIS 140 0.900 -16.330 78.103 57.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iv3A1 ARG 2 HA -0.06 -0.09 0.28 -0.75 4.34 3.71 1iv3A1 ARG 2 HB2 -0.06 -0.09 0.00 -0.04 1.90 1.71 1iv3A1 ARG 2 HB3 -0.15 0.10 0.00 -0.04 1.80 1.71 1iv3A1 ARG 2 HG2 -0.19 -0.03 0.11 -0.04 1.67 1.51 1iv3A1 ARG 2 HG3 -0.12 -0.04 0.06 -0.04 1.67 1.52 1iv3A1 ARG 2 HD2 -0.61 -0.09 -0.06 -0.04 3.22 2.42 1iv3A1 ARG 2 HD3 -0.89 0.36 0.06 -0.04 3.22 2.70 1iv3A1 ILE 3 H -0.04 0.20 0.24 -0.55 8.25 8.10 1iv3A1 ILE 3 HA 0.02 0.36 1.20 -0.75 4.18 5.00 1iv3A1 ILE 3 HB 0.00 0.01 -0.03 -0.04 1.89 1.84 1iv3A1 ILE 3 HG12 0.04 -0.09 -0.13 -0.04 1.49 1.27 1iv3A1 ILE 3 HG13 0.04 0.19 0.25 -0.04 1.21 1.65 1iv3A1 ILE 3 HG23 -0.01 -0.02 -0.01 -0.04 0.93 0.85 1iv3A1 ILE 3 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.80 1iv3A1 GLY 4 H 0.05 0.49 0.39 -0.55 8.43 8.81 1iv3A1 GLY 4 HA2 0.06 0.15 0.75 -0.51 4.01 4.46 1iv3A1 GLY 4 HA3 0.06 0.27 0.38 -0.51 4.01 4.21 1iv3A1 TYR 5 H 0.14 0.26 0.22 -0.55 8.29 8.35 1iv3A1 TYR 5 HA 0.02 0.34 1.17 -0.75 4.56 5.33 1iv3A1 TYR 5 HB2 0.00 0.01 -0.04 -0.04 3.06 2.99 1iv3A1 TYR 5 HB3 0.00 -0.02 0.12 -0.04 2.98 3.04 1iv3A1 TYR 5 HD2 0.01 0.01 -0.04 -0.04 7.15 7.09 1iv3A1 TYR 5 HE2 0.01 -0.04 -0.10 -0.04 6.85 6.68 1iv3A1 GLY 6 H -0.43 0.67 0.42 -0.55 8.43 8.54 1iv3A1 GLY 6 HA2 -0.21 0.13 0.71 -0.51 4.01 4.12 1iv3A1 GLY 6 HA3 -0.13 0.03 0.36 -0.51 4.01 3.76 1iv3A1 GLU 7 H -0.12 0.26 0.28 -0.55 8.60 8.48 1iv3A1 GLU 7 HA -0.12 0.28 1.10 -0.75 4.29 4.79 1iv3A1 GLU 7 HB2 -0.06 -0.04 0.03 -0.04 2.09 1.99 1iv3A1 GLU 7 HB3 -0.04 0.04 0.11 -0.04 1.99 2.07 1iv3A1 GLU 7 HG2 -0.17 0.05 -0.00 -0.04 2.34 2.18 1iv3A1 GLU 7 HG3 -0.24 -0.05 -0.25 -0.04 2.34 1.76 1iv3A1 ASP 8 H -0.00 0.70 0.44 -0.55 8.40 8.99 1iv3A1 ASP 8 HA 0.01 0.11 0.52 -0.75 4.63 4.51 1iv3A1 ASP 8 HB2 0.13 0.00 -0.15 -0.04 2.71 2.64 1iv3A1 ASP 8 HB3 0.11 -0.03 0.05 -0.04 2.70 2.79 1iv3A1 SER 9 H -0.09 0.27 0.24 -0.55 8.46 8.34 1iv3A1 SER 9 HA 0.07 0.33 0.85 -0.75 4.49 4.98 1iv3A1 SER 9 HB2 0.06 0.06 0.12 -0.04 3.95 4.16 1iv3A1 SER 9 HB3 -0.00 -0.00 -0.06 -0.04 3.93 3.82 1iv3A1 HIS 10 H 0.18 0.58 0.38 -0.55 8.41 9.00 1iv3A1 HIS 10 HA 0.09 0.12 0.75 -0.75 4.63 4.84 1iv3A1 HIS 10 HB2 0.02 -0.02 0.10 -0.04 3.26 3.32 1iv3A1 HIS 10 HB3 0.02 0.16 0.11 -0.04 3.20 3.45 1iv3A1 HIS 10 HD2 0.04 -0.09 -0.35 -0.04 6.97 6.53 1iv3A1 HIS 10 HE1 0.18 -0.07 0.03 -0.04 7.75 7.85 1iv3A1 ARG 11 H 0.03 0.14 0.22 -0.55 8.46 8.30 1iv3A1 ARG 11 HA -0.79 0.15 0.73 -0.75 4.34 3.67 1iv3A1 ARG 11 HB2 -0.12 -0.05 0.20 -0.04 1.90 1.89 1iv3A1 ARG 11 HB3 -0.07 -0.00 0.14 -0.04 1.80 1.83 1iv3A1 ARG 11 HG2 -0.12 0.07 -0.02 -0.04 1.67 1.56 1iv3A1 ARG 11 HG3 -0.35 0.04 0.14 -0.04 1.67 1.45 1iv3A1 ARG 11 HD2 -0.02 -0.03 0.05 -0.04 3.22 3.18 1iv3A1 ARG 11 HD3 -0.03 0.01 0.02 -0.04 3.22 3.18 1iv3A1 LEU 12 H -0.21 0.90 0.45 -0.55 8.37 8.96 1iv3A1 LEU 12 HA -0.04 0.25 0.85 -0.75 4.35 4.65 1iv3A1 LEU 12 HB2 -0.05 -0.00 -0.11 -0.04 1.64 1.43 1iv3A1 LEU 12 HB3 -0.04 -0.03 -0.18 -0.04 1.64 1.36 1iv3A1 LEU 12 HG -0.01 -0.07 -0.31 -0.04 1.64 1.22 1iv3A1 LEU 12 HD13 0.00 0.00 -0.36 -0.04 0.93 0.53 1iv3A1 LEU 12 HD23 -0.02 0.02 -0.35 -0.04 0.89 0.50 1iv3A1 GLU 13 H -0.04 0.84 0.31 -0.55 8.60 9.17 1iv3A1 GLU 13 HA -0.03 0.17 0.99 -0.75 4.29 4.67 1iv3A1 GLU 13 HB2 -0.03 -0.05 -0.10 -0.04 2.09 1.87 1iv3A1 GLU 13 HB3 -0.03 0.10 -0.06 -0.04 1.99 1.95 1iv3A1 GLU 13 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 1iv3A1 GLU 13 HG3 -0.03 0.01 0.18 -0.04 2.34 2.47 1iv3A1 GLU 14 H -0.02 0.11 0.17 -0.55 8.60 8.31 1iv3A1 GLU 14 HA -0.03 0.22 0.65 -0.75 4.29 4.37 1iv3A1 GLU 14 HB2 -0.02 -0.05 0.20 -0.04 2.09 2.18 1iv3A1 GLU 14 HB3 -0.02 0.02 0.02 -0.04 1.99 1.98 1iv3A1 GLU 14 HG2 -0.02 -0.02 0.08 -0.04 2.34 2.34 1iv3A1 GLU 14 HG3 -0.02 0.23 0.15 -0.04 2.34 2.66 1iv3A1 GLY 15 H -0.03 0.53 0.26 -0.55 8.43 8.64 1iv3A1 GLY 15 HA2 -0.03 0.01 0.27 -0.51 4.01 3.75 1iv3A1 GLY 15 HA3 -0.03 0.01 0.33 -0.51 4.01 3.82 1iv3A1 ARG 16 H -0.04 0.24 -0.30 -0.55 8.46 7.80 1iv3A1 ARG 16 HA -0.03 0.17 0.83 -0.75 4.34 4.55 1iv3A1 ARG 16 HB2 -0.04 -0.05 -0.10 -0.04 1.90 1.67 1iv3A1 ARG 16 HB3 -0.03 0.15 -0.11 -0.04 1.80 1.76 1iv3A1 ARG 16 HG2 -0.02 -0.01 -0.04 -0.04 1.67 1.55 1iv3A1 ARG 16 HG3 -0.03 0.02 -0.23 -0.04 1.67 1.39 1iv3A1 ARG 16 HD2 -0.03 0.02 -0.61 -0.04 3.22 2.56 1iv3A1 ARG 16 HD3 -0.03 0.04 0.09 -0.04 3.22 3.28 1iv3A1 PRO 17 HA -0.18 0.07 0.40 -0.51 4.44 4.22 1iv3A1 PRO 17 HB2 -0.49 -0.03 -0.10 -0.04 2.28 1.62 1iv3A1 PRO 17 HB3 -0.13 0.02 0.05 -0.04 2.02 1.92 1iv3A1 PRO 17 HG2 0.08 0.01 0.06 -0.04 2.03 2.15 1iv3A1 PRO 17 HG3 0.08 0.03 0.05 -0.04 2.03 2.15 1iv3A1 PRO 17 HD2 -0.01 0.11 0.20 -0.04 3.68 3.95 1iv3A1 PRO 17 HD3 -0.02 0.16 0.15 -0.04 3.65 3.89 1iv3A1 LEU 18 H -0.31 0.23 0.18 -0.55 8.37 7.92 1iv3A1 LEU 18 HA -0.18 0.06 1.07 -0.75 4.35 4.55 1iv3A1 LEU 18 HB2 -0.14 0.34 0.21 -0.04 1.64 2.02 1iv3A1 LEU 18 HB3 -0.20 0.21 0.24 -0.04 1.64 1.86 1iv3A1 LEU 18 HG -0.15 -0.11 -0.36 -0.04 1.64 0.98 1iv3A1 LEU 18 HD13 -0.08 -0.03 0.02 -0.04 0.93 0.80 1iv3A1 LEU 18 HD23 -0.12 0.01 -0.05 -0.04 0.89 0.69 1iv3A1 TYR 19 H -0.04 0.25 0.14 -0.55 8.29 8.10 1iv3A1 TYR 19 HA -0.09 0.45 1.05 -0.75 4.56 5.22 1iv3A1 TYR 19 HB2 -0.11 0.05 0.00 -0.04 3.06 2.95 1iv3A1 TYR 19 HB3 -0.09 -0.16 -0.18 -0.04 2.98 2.51 1iv3A1 TYR 19 HD2 -0.08 0.10 -0.29 -0.04 7.15 6.84 1iv3A1 TYR 19 HE2 -0.05 0.04 -0.09 -0.04 6.85 6.70 1iv3A1 LEU 20 H 0.01 0.77 0.20 -0.55 8.37 8.80 1iv3A1 LEU 20 HA -0.01 -0.08 0.80 -0.75 4.35 4.30 1iv3A1 LEU 20 HB2 -0.07 0.11 -0.06 -0.04 1.64 1.59 1iv3A1 LEU 20 HB3 -0.01 -0.00 -0.06 -0.04 1.64 1.52 1iv3A1 LEU 20 HG -0.05 0.10 -0.48 -0.04 1.64 1.17 1iv3A1 LEU 20 HD13 -0.08 0.03 -0.12 -0.04 0.93 0.72 1iv3A1 LEU 20 HD23 -0.01 -0.04 0.08 -0.04 0.89 0.88 1iv3A1 CYS 21 H -0.00 -0.03 0.07 -0.55 8.50 7.99 1iv3A1 CYS 21 HA 0.01 0.02 0.23 -0.75 4.58 4.08 1iv3A1 CYS 21 HB2 0.03 0.23 -0.14 -0.04 2.97 3.05 1iv3A1 CYS 21 HB3 0.03 0.13 0.20 -0.04 2.97 3.29 1iv3A1 GLY 22 H -0.00 -0.07 -0.50 -0.55 8.43 7.31 1iv3A1 GLY 22 HA2 -0.04 -0.12 0.19 -0.51 4.01 3.53 1iv3A1 GLY 22 HA3 -0.02 0.21 0.46 -0.51 4.01 4.16 1iv3A1 LEU 23 H 0.03 0.44 -0.36 -0.55 8.37 7.93 1iv3A1 LEU 23 HA 0.05 0.21 0.97 -0.75 4.35 4.84 1iv3A1 LEU 23 HB2 -0.02 0.02 -0.09 -0.04 1.64 1.51 1iv3A1 LEU 23 HB3 -0.01 0.08 -0.04 -0.04 1.64 1.64 1iv3A1 LEU 23 HG 0.02 0.06 -0.19 -0.04 1.64 1.49 1iv3A1 LEU 23 HD13 0.02 0.04 -0.21 -0.04 0.93 0.74 1iv3A1 LEU 23 HD23 0.02 0.02 -0.18 -0.04 0.89 0.70 1iv3A1 LEU 24 H 0.06 0.15 0.14 -0.55 8.37 8.17 1iv3A1 LEU 24 HA -0.33 0.17 0.76 -0.75 4.35 4.19 1iv3A1 LEU 24 HB2 0.06 -0.04 0.14 -0.04 1.64 1.77 1iv3A1 LEU 24 HB3 -0.07 0.01 0.07 -0.04 1.64 1.61 1iv3A1 LEU 24 HG -0.16 -0.03 -0.02 -0.04 1.64 1.39 1iv3A1 LEU 24 HD13 -0.05 -0.00 -0.04 -0.04 0.93 0.79 1iv3A1 LEU 24 HD23 -0.45 0.05 -0.07 -0.04 0.89 0.38 1iv3A1 ILE 25 H -0.30 0.91 0.37 -0.55 8.25 8.67 1iv3A1 ILE 25 HA -0.32 0.22 1.08 -0.75 4.18 4.41 1iv3A1 ILE 25 HB -0.23 -0.03 0.03 -0.04 1.89 1.61 1iv3A1 ILE 25 HG12 -0.17 0.02 -0.24 -0.04 1.49 1.06 1iv3A1 ILE 25 HG13 -0.21 -0.08 -0.13 -0.04 1.21 0.74 1iv3A1 ILE 25 HG23 -0.48 0.03 -0.18 -0.04 0.93 0.26 1iv3A1 ILE 25 HD13 -0.36 0.06 -0.19 -0.04 0.88 0.35 1iv3A1 PRO 26 HA -0.09 0.01 0.39 -0.51 4.44 4.24 1iv3A1 PRO 26 HB2 0.01 -0.00 0.09 -0.04 2.28 2.34 1iv3A1 PRO 26 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 1iv3A1 PRO 26 HG2 0.06 0.02 0.08 -0.04 2.03 2.14 1iv3A1 PRO 26 HG3 -0.04 0.04 0.05 -0.04 2.03 2.04 1iv3A1 PRO 26 HD2 -0.29 0.07 0.18 -0.04 3.68 3.59 1iv3A1 PRO 26 HD3 -0.18 0.29 0.23 -0.04 3.65 3.95 1iv3A1 SER 27 H -0.08 0.21 0.23 -0.55 8.46 8.28 1iv3A1 SER 27 HA -0.05 0.06 0.71 -0.75 4.49 4.45 1iv3A1 SER 27 HB2 -0.11 0.11 -0.28 -0.04 3.95 3.62 1iv3A1 SER 27 HB3 -0.11 0.06 0.05 -0.04 3.93 3.89 1iv3A1 PRO 28 HA -0.03 0.11 0.61 -0.51 4.44 4.62 1iv3A1 PRO 28 HB2 -0.02 0.01 0.04 -0.04 2.28 2.26 1iv3A1 PRO 28 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 1iv3A1 PRO 28 HG2 -0.03 0.06 -0.05 -0.04 2.03 1.96 1iv3A1 PRO 28 HG3 -0.02 0.02 0.04 -0.04 2.03 2.03 1iv3A1 PRO 28 HD2 -0.04 0.14 0.22 -0.04 3.68 3.95 1iv3A1 PRO 28 HD3 -0.03 0.12 0.15 -0.04 3.65 3.85 1iv3A1 VAL 29 H -0.06 0.19 -0.29 -0.55 8.24 7.53 1iv3A1 VAL 29 HA -0.04 0.14 0.77 -0.75 4.13 4.24 1iv3A1 VAL 29 HB -0.04 -0.01 -0.25 -0.04 2.12 1.78 1iv3A1 VAL 29 HG13 -0.03 -0.03 -0.36 -0.04 0.97 0.51 1iv3A1 VAL 29 HG23 -0.04 -0.02 -0.19 -0.04 0.95 0.66 1iv3A1 GLY 30 H -0.05 0.51 0.24 -0.55 8.43 8.58 1iv3A1 GLY 30 HA2 -0.08 0.03 0.63 -0.51 4.01 4.07 1iv3A1 GLY 30 HA3 -0.08 0.26 -0.30 -0.51 4.01 3.39 1iv3A1 ALA 31 H -0.05 0.17 0.16 -0.55 8.40 8.14 1iv3A1 ALA 31 HA -0.02 0.25 0.62 -0.75 4.34 4.44 1iv3A1 ALA 31 HB3 -0.10 -0.01 0.05 -0.04 1.41 1.31 1iv3A1 LEU 32 H -0.00 0.49 0.28 -0.55 8.37 8.58 1iv3A1 LEU 32 HA -0.03 0.14 0.75 -0.75 4.35 4.46 1iv3A1 LEU 32 HB2 -0.02 0.03 0.05 -0.04 1.64 1.66 1iv3A1 LEU 32 HB3 -0.02 0.01 0.08 -0.04 1.64 1.67 1iv3A1 LEU 32 HG -0.01 0.02 -0.29 -0.04 1.64 1.32 1iv3A1 LEU 32 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.85 1iv3A1 LEU 32 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1iv3A1 ALA 33 H -0.06 0.38 0.11 -0.55 8.40 8.29 1iv3A1 ALA 33 HA 0.03 0.06 0.41 -0.75 4.34 4.08 1iv3A1 ALA 33 HB3 0.12 0.01 -0.09 -0.04 1.41 1.41 1iv3A1 HIS 34 H 0.23 0.04 0.18 -0.55 8.41 8.32 1iv3A1 HIS 34 HA 0.05 0.21 0.73 -0.75 4.63 4.87 1iv3A1 HIS 34 HB2 0.08 -0.06 0.14 -0.04 3.26 3.38 1iv3A1 HIS 34 HB3 0.07 0.03 0.09 -0.04 3.20 3.34 1iv3A1 HIS 34 HD2 0.04 0.03 0.03 -0.04 6.97 7.03 1iv3A1 HIS 34 HE1 0.04 0.02 -0.03 -0.04 7.75 7.73 1iv3A1 SER 35 H 0.17 -0.09 0.03 -0.55 8.46 8.02 1iv3A1 SER 35 HA 0.14 0.29 0.72 -0.75 4.49 4.88 1iv3A1 SER 35 HB2 0.28 0.02 0.18 -0.04 3.95 4.38 1iv3A1 SER 35 HB3 0.27 0.10 0.08 -0.04 3.93 4.34 1iv3A1 ASP 36 H 0.00 0.12 0.11 -0.55 8.40 8.08 1iv3A1 ASP 36 HA -0.04 0.33 0.66 -0.75 4.63 4.83 1iv3A1 ASP 36 HB2 -0.34 0.05 0.08 -0.04 2.71 2.45 1iv3A1 ASP 36 HB3 -0.32 0.13 0.07 -0.04 2.70 2.54 1iv3A1 GLY 37 H -0.07 -0.04 -0.32 -0.55 8.43 7.46 1iv3A1 GLY 37 HA2 -0.87 0.01 0.16 -0.51 4.01 2.80 1iv3A1 GLY 37 HA3 -0.47 0.17 0.22 -0.51 4.01 3.42 1iv3A1 ASP 38 H -0.31 -0.04 -0.41 -0.55 8.40 7.08 1iv3A1 ASP 38 HA -0.12 0.46 0.59 -0.75 4.63 4.81 1iv3A1 ASP 38 HB2 -0.11 0.11 -0.09 -0.04 2.71 2.58 1iv3A1 ASP 38 HB3 -0.23 -0.08 0.10 -0.04 2.70 2.45 1iv3A1 ALA 39 H -0.05 0.43 0.23 -0.55 8.40 8.45 1iv3A1 ALA 39 HA 0.06 0.03 0.16 -0.75 4.34 3.84 1iv3A1 ALA 39 HB3 0.11 0.07 -0.12 -0.04 1.41 1.42 1iv3A1 ALA 40 H -0.01 0.08 -0.17 -0.55 8.40 7.76 1iv3A1 ALA 40 HA 0.03 0.17 0.36 -0.75 4.34 4.14 1iv3A1 ALA 40 HB3 0.03 -0.05 0.02 -0.04 1.41 1.36 1iv3A1 MET 41 H -0.03 -0.04 -0.23 -0.55 8.47 7.61 1iv3A1 MET 41 HA 0.02 0.13 0.25 -0.75 4.52 4.17 1iv3A1 MET 41 HB2 -0.06 0.05 0.01 -0.04 2.15 2.11 1iv3A1 MET 41 HB3 0.04 0.09 -0.20 -0.04 2.03 1.92 1iv3A1 MET 41 HG2 -0.03 -0.19 -0.10 -0.04 2.63 2.27 1iv3A1 MET 41 HG3 -0.07 -0.09 -0.16 -0.04 2.56 2.20 1iv3A1 MET 41 HE3 0.00 0.03 -0.25 -0.04 2.10 1.85 1iv3A1 HIS 42 H 0.01 0.47 -0.29 -0.55 8.41 8.06 1iv3A1 HIS 42 HA 0.06 0.03 0.29 -0.75 4.63 4.25 1iv3A1 HIS 42 HB2 0.10 0.05 0.02 -0.04 3.26 3.39 1iv3A1 HIS 42 HB3 0.08 0.01 -0.04 -0.04 3.20 3.20 1iv3A1 HIS 42 HD2 0.10 -0.04 -0.19 -0.04 6.97 6.80 1iv3A1 HIS 42 HE1 0.15 -0.08 -0.04 -0.04 7.75 7.73 1iv3A1 ALA 43 H 0.10 0.61 -0.25 -0.55 8.40 8.32 1iv3A1 ALA 43 HA 0.01 0.03 0.13 -0.75 4.34 3.76 1iv3A1 ALA 43 HB3 -0.01 0.04 -0.23 -0.04 1.41 1.17 1iv3A1 LEU 44 H 0.04 0.56 -0.26 -0.55 8.37 8.17 1iv3A1 LEU 44 HA 0.01 0.05 0.34 -0.75 4.35 4.00 1iv3A1 LEU 44 HB2 0.03 0.04 0.02 -0.04 1.64 1.69 1iv3A1 LEU 44 HB3 0.03 0.02 -0.11 -0.04 1.64 1.54 1iv3A1 LEU 44 HG 0.02 0.02 -0.08 -0.04 1.64 1.56 1iv3A1 LEU 44 HD13 0.02 -0.03 -0.19 -0.04 0.93 0.70 1iv3A1 LEU 44 HD23 0.02 0.01 -0.14 -0.04 0.89 0.73 1iv3A1 THR 45 H 0.06 0.50 -0.29 -0.55 8.28 8.00 1iv3A1 THR 45 HA 0.05 0.07 0.31 -0.75 4.39 4.07 1iv3A1 THR 45 HB 0.07 0.03 0.09 -0.04 4.32 4.48 1iv3A1 THR 45 HG23 0.08 -0.01 -0.22 -0.04 1.22 1.02 1iv3A1 ASP 46 H 0.04 0.64 -0.06 -0.55 8.40 8.47 1iv3A1 ASP 46 HA 0.02 -0.04 0.48 -0.75 4.63 4.33 1iv3A1 ASP 46 HB2 -0.01 0.11 0.19 -0.04 2.71 2.96 1iv3A1 ASP 46 HB3 -0.02 0.06 0.08 -0.04 2.70 2.78 1iv3A1 ALA 47 H 0.00 0.48 -0.40 -0.55 8.40 7.94 1iv3A1 ALA 47 HA 0.01 0.05 0.01 -0.75 4.34 3.66 1iv3A1 ALA 47 HB3 0.00 0.03 -0.17 -0.04 1.41 1.23 1iv3A1 LEU 48 H 0.04 0.55 -0.21 -0.55 8.37 8.20 1iv3A1 LEU 48 HA 0.08 0.04 0.37 -0.75 4.35 4.09 1iv3A1 LEU 48 HB2 0.05 0.06 0.08 -0.04 1.64 1.79 1iv3A1 LEU 48 HB3 0.05 0.01 -0.16 -0.04 1.64 1.50 1iv3A1 LEU 48 HG 0.04 0.12 -0.01 -0.04 1.64 1.75 1iv3A1 LEU 48 HD13 0.03 -0.03 -0.14 -0.04 0.93 0.75 1iv3A1 LEU 48 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.80 1iv3A1 LEU 49 H 0.05 0.60 -0.14 -0.55 8.37 8.33 1iv3A1 LEU 49 HA 0.05 0.05 0.31 -0.75 4.35 4.01 1iv3A1 LEU 49 HB2 0.02 0.08 0.04 -0.04 1.64 1.74 1iv3A1 LEU 49 HB3 -0.00 -0.09 -0.28 -0.04 1.64 1.22 1iv3A1 LEU 49 HG 0.06 0.23 -0.05 -0.04 1.64 1.84 1iv3A1 LEU 49 HD13 -0.01 -0.05 -0.36 -0.04 0.93 0.47 1iv3A1 LEU 49 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 1iv3A1 SER 50 H 0.04 0.69 -0.16 -0.55 8.46 8.48 1iv3A1 SER 50 HA 0.03 -0.07 0.50 -0.75 4.49 4.20 1iv3A1 SER 50 HB2 0.03 0.17 0.22 -0.04 3.95 4.32 1iv3A1 SER 50 HB3 0.05 0.01 0.21 -0.04 3.93 4.15 1iv3A1 ALA 51 H 0.08 0.41 -0.34 -0.55 8.40 8.00 1iv3A1 ALA 51 HA -0.01 0.22 0.41 -0.75 4.34 4.20 1iv3A1 ALA 51 HB3 0.08 0.00 -0.12 -0.04 1.41 1.32 1iv3A1 TYR 52 H 0.18 0.34 -0.48 -0.55 8.29 7.78 1iv3A1 TYR 52 HA 0.00 0.20 0.85 -0.75 4.56 4.87 1iv3A1 TYR 52 HB2 0.00 0.00 0.03 -0.04 3.06 3.05 1iv3A1 TYR 52 HB3 0.00 -0.04 0.13 -0.04 2.98 3.03 1iv3A1 TYR 52 HD2 0.01 -0.02 -0.12 -0.04 7.15 6.98 1iv3A1 TYR 52 HE2 0.01 0.01 -0.08 -0.04 6.85 6.75 1iv3A1 GLY 53 H 0.04 0.43 -0.02 -0.55 8.43 8.35 1iv3A1 GLY 53 HA2 0.02 -0.03 0.39 -0.51 4.01 3.88 1iv3A1 GLY 53 HA3 0.02 0.05 0.44 -0.51 4.01 4.02 1iv3A1 LEU 54 H 0.05 0.49 -0.15 -0.55 8.37 8.22 1iv3A1 LEU 54 HA 0.00 0.13 0.29 -0.75 4.35 4.03 1iv3A1 LEU 54 HB2 0.01 -0.07 -0.02 -0.04 1.64 1.52 1iv3A1 LEU 54 HB3 -0.03 -0.06 0.01 -0.04 1.64 1.52 1iv3A1 LEU 54 HG 0.12 0.03 -0.20 -0.04 1.64 1.55 1iv3A1 LEU 54 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1iv3A1 LEU 54 HD23 0.02 0.01 -0.09 -0.04 0.89 0.80 1iv3A1 GLY 55 H -0.01 0.16 -0.32 -0.55 8.43 7.72 1iv3A1 GLY 55 HA2 -0.03 0.03 0.21 -0.51 4.01 3.70 1iv3A1 GLY 55 HA3 -0.07 0.19 0.99 -0.51 4.01 4.61 1iv3A1 ASP 56 H -0.10 0.22 0.21 -0.55 8.40 8.18 1iv3A1 ASP 56 HA -0.04 0.21 0.52 -0.75 4.63 4.57 1iv3A1 ASP 56 HB2 -0.04 -0.10 0.23 -0.04 2.71 2.76 1iv3A1 ASP 56 HB3 -0.03 0.25 -0.02 -0.04 2.70 2.86 1iv3A1 ILE 57 H -0.04 0.22 0.14 -0.55 8.25 8.02 1iv3A1 ILE 57 HA -0.03 0.14 0.33 -0.75 4.18 3.87 1iv3A1 ILE 57 HB -0.15 0.07 -0.00 -0.04 1.89 1.77 1iv3A1 ILE 57 HG12 -0.07 -0.00 0.11 -0.04 1.49 1.50 1iv3A1 ILE 57 HG13 -0.11 0.01 -0.09 -0.04 1.21 0.98 1iv3A1 ILE 57 HG23 0.05 0.02 -0.04 -0.04 0.93 0.92 1iv3A1 ILE 57 HD13 -0.31 0.01 -0.01 -0.04 0.88 0.52 1iv3A1 GLY 58 H -0.08 0.06 -0.20 -0.55 8.43 7.66 1iv3A1 GLY 58 HA2 -0.08 0.10 0.38 -0.51 4.01 3.89 1iv3A1 GLY 58 HA3 -0.07 0.05 0.23 -0.51 4.01 3.71 1iv3A1 LEU 59 H -0.12 0.02 -0.35 -0.55 8.37 7.37 1iv3A1 LEU 59 HA -0.09 0.11 0.47 -0.75 4.35 4.08 1iv3A1 LEU 59 HB2 -0.08 -0.04 0.08 -0.04 1.64 1.55 1iv3A1 LEU 59 HB3 -0.13 -0.10 0.20 -0.04 1.64 1.56 1iv3A1 LEU 59 HG -0.13 0.07 -0.32 -0.04 1.64 1.22 1iv3A1 LEU 59 HD13 -0.06 -0.00 0.03 -0.04 0.93 0.86 1iv3A1 LEU 59 HD23 -0.08 0.02 0.07 -0.04 0.89 0.86 1iv3A1 LEU 60 H -0.36 0.33 0.01 -0.55 8.37 7.81 1iv3A1 LEU 60 HA -0.38 0.16 0.40 -0.75 4.35 3.78 1iv3A1 LEU 60 HB2 -1.22 -0.05 -0.02 -0.04 1.64 0.31 1iv3A1 LEU 60 HB3 -1.13 0.01 0.01 -0.04 1.64 0.48 1iv3A1 LEU 60 HG -0.31 -0.04 -0.03 -0.04 1.64 1.21 1iv3A1 LEU 60 HD13 -0.30 0.00 -0.13 -0.04 0.93 0.46 1iv3A1 LEU 60 HD23 -0.20 0.04 -0.08 -0.04 0.89 0.61 1iv3A1 PHE 61 H -0.40 0.37 -0.26 -0.55 8.34 7.50 1iv3A1 PHE 61 HA -0.71 0.23 0.91 -0.75 4.62 4.30 1iv3A1 PHE 61 HB2 -0.90 -0.02 0.13 -0.04 3.15 2.33 1iv3A1 PHE 61 HB3 -1.53 -0.03 0.08 -0.04 3.06 1.54 1iv3A1 PHE 61 HD2 -1.80 -0.02 -0.07 -0.04 7.28 5.35 1iv3A1 PHE 61 HE2 -0.81 0.00 -0.12 -0.04 7.38 6.42 1iv3A1 PHE 61 HZ -0.30 0.02 -0.10 -0.04 7.32 6.89 1iv3A1 PRO 62 HA -0.03 0.06 0.46 -0.51 4.44 4.42 1iv3A1 PRO 62 HB2 0.01 -0.18 0.05 -0.04 2.28 2.11 1iv3A1 PRO 62 HB3 -0.03 0.30 0.12 -0.04 2.02 2.36 1iv3A1 PRO 62 HG2 0.09 -0.17 0.01 -0.04 2.03 1.91 1iv3A1 PRO 62 HG3 0.01 0.14 0.00 -0.04 2.03 2.14 1iv3A1 PRO 62 HD2 0.10 0.18 -0.18 -0.04 3.68 3.73 1iv3A1 PRO 62 HD3 -0.11 0.28 -0.54 -0.04 3.65 3.24 1iv3A1 ASP 63 H 0.02 0.14 0.16 -0.55 8.40 8.18 1iv3A1 ASP 63 HA 0.12 0.17 0.36 -0.75 4.63 4.52 1iv3A1 ASP 63 HB2 0.08 0.04 0.14 -0.04 2.71 2.93 1iv3A1 ASP 63 HB3 0.09 -0.00 0.08 -0.04 2.70 2.83 1iv3A1 THR 64 H 0.04 0.02 -0.45 -0.55 8.28 7.34 1iv3A1 THR 64 HA 0.03 0.13 0.64 -0.75 4.39 4.43 1iv3A1 THR 64 HB 0.02 0.03 0.04 -0.04 4.32 4.36 1iv3A1 THR 64 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 1iv3A1 ASP 65 H 0.11 0.51 -0.33 -0.55 8.40 8.15 1iv3A1 ASP 65 HA 0.04 0.20 0.74 -0.75 4.63 4.85 1iv3A1 ASP 65 HB2 0.16 0.01 0.01 -0.04 2.71 2.85 1iv3A1 ASP 65 HB3 0.37 0.11 0.15 -0.04 2.70 3.29 1iv3A1 PRO 66 HA 0.00 0.09 0.27 -0.51 4.44 4.29 1iv3A1 PRO 66 HB2 -0.06 0.04 -0.03 -0.04 2.28 2.19 1iv3A1 PRO 66 HB3 -0.02 0.04 0.09 -0.04 2.02 2.08 1iv3A1 PRO 66 HG2 -0.06 0.01 0.07 -0.04 2.03 2.00 1iv3A1 PRO 66 HG3 -0.03 0.05 0.09 -0.04 2.03 2.10 1iv3A1 PRO 66 HD2 -0.02 0.05 0.26 -0.04 3.68 3.93 1iv3A1 PRO 66 HD3 -0.00 0.34 0.26 -0.04 3.65 4.21 1iv3A1 ARG 67 H -0.23 0.07 -0.36 -0.55 8.46 7.39 1iv3A1 ARG 67 HA -0.34 0.07 0.38 -0.75 4.34 3.69 1iv3A1 ARG 67 HB2 -1.07 -0.01 -0.01 -0.04 1.90 0.77 1iv3A1 ARG 67 HB3 -1.62 0.02 -0.06 -0.04 1.80 0.10 1iv3A1 ARG 67 HG2 -0.41 0.01 0.02 -0.04 1.67 1.25 1iv3A1 ARG 67 HG3 -0.30 -0.05 0.01 -0.04 1.67 1.30 1iv3A1 ARG 67 HD2 -0.35 0.01 -0.01 -0.04 3.22 2.84 1iv3A1 ARG 67 HD3 -0.18 -0.01 -0.00 -0.04 3.22 2.99 1iv3A1 TRP 68 H 0.00 0.43 -0.31 -0.55 7.97 7.55 1iv3A1 TRP 68 HA 0.26 0.17 0.80 -0.75 4.62 5.10 1iv3A1 TRP 68 HB2 0.08 0.15 -0.12 -0.04 3.23 3.30 1iv3A1 TRP 68 HB3 0.13 -0.08 -0.06 -0.04 3.23 3.17 1iv3A1 TRP 68 HD1 0.04 0.02 0.03 -0.04 7.22 7.26 1iv3A1 TRP 68 HE1 0.03 0.04 0.03 -0.04 10.20 10.26 1iv3A1 TRP 68 HE3 0.41 -0.03 -0.11 -0.04 7.59 7.83 1iv3A1 TRP 68 HZ2 0.16 0.01 -0.04 -0.04 7.44 7.53 1iv3A1 TRP 68 HZ3 0.16 -0.02 -0.11 -0.04 7.13 7.11 1iv3A1 TRP 68 HH2 0.19 -0.01 -0.04 -0.04 7.19 7.29 1iv3A1 ARG 69 H 0.17 0.35 0.02 -0.55 8.46 8.44 1iv3A1 ARG 69 HA 0.21 -0.06 0.37 -0.75 4.34 4.11 1iv3A1 ARG 69 HB2 0.11 0.13 0.08 -0.04 1.90 2.18 1iv3A1 ARG 69 HB3 0.08 0.02 0.05 -0.04 1.80 1.91 1iv3A1 ARG 69 HG2 0.08 0.00 -0.23 -0.04 1.67 1.49 1iv3A1 ARG 69 HG3 0.11 -0.10 0.08 -0.04 1.67 1.72 1iv3A1 ARG 69 HD2 0.07 -0.06 -0.00 -0.04 3.22 3.19 1iv3A1 ARG 69 HD3 0.06 0.19 0.05 -0.04 3.22 3.49 1iv3A1 GLY 70 H 0.16 0.10 0.17 -0.55 8.43 8.31 1iv3A1 GLY 70 HA2 0.07 -0.00 0.35 -0.51 4.01 3.92 1iv3A1 GLY 70 HA3 0.06 0.10 0.37 -0.51 4.01 4.02 1iv3A1 GLU 71 H 0.20 0.48 -0.57 -0.55 8.60 8.17 1iv3A1 GLU 71 HA -0.02 0.05 0.50 -0.75 4.29 4.06 1iv3A1 GLU 71 HB2 0.14 0.03 0.03 -0.04 2.09 2.25 1iv3A1 GLU 71 HB3 -0.10 -0.10 0.03 -0.04 1.99 1.79 1iv3A1 GLU 71 HG2 0.22 0.13 -0.19 -0.04 2.34 2.45 1iv3A1 GLU 71 HG3 0.35 0.03 0.08 -0.04 2.34 2.76 1iv3A1 ARG 72 H -0.15 0.15 0.16 -0.55 8.46 8.06 1iv3A1 ARG 72 HA -0.24 0.08 0.57 -0.75 4.34 3.99 1iv3A1 ARG 72 HB2 -0.19 -0.02 0.09 -0.04 1.90 1.74 1iv3A1 ARG 72 HB3 -0.22 -0.16 0.05 -0.04 1.80 1.43 1iv3A1 ARG 72 HG2 -0.22 0.05 0.06 -0.04 1.67 1.52 1iv3A1 ARG 72 HG3 -0.13 0.09 0.10 -0.04 1.67 1.68 1iv3A1 ARG 72 HD2 -0.11 -0.01 0.02 -0.04 3.22 3.07 1iv3A1 ARG 72 HD3 -0.15 -0.02 0.02 -0.04 3.22 3.03 1iv3A1 SER 73 H -0.25 0.10 0.15 -0.55 8.46 7.92 1iv3A1 SER 73 HA -0.71 0.18 0.32 -0.75 4.49 3.53 1iv3A1 SER 73 HB2 -0.12 -0.05 0.06 -0.04 3.95 3.81 1iv3A1 SER 73 HB3 0.09 0.02 -0.02 -0.04 3.93 3.98 1iv3A1 GLU 74 H -0.20 0.10 -0.29 -0.55 8.60 7.66 1iv3A1 GLU 74 HA -0.10 0.05 0.43 -0.75 4.29 3.92 1iv3A1 GLU 74 HB2 -0.08 0.01 0.03 -0.04 2.09 2.01 1iv3A1 GLU 74 HB3 -0.12 -0.01 0.01 -0.04 1.99 1.83 1iv3A1 GLU 74 HG2 -0.07 0.04 -0.37 -0.04 2.34 1.90 1iv3A1 GLU 74 HG3 -0.05 0.01 0.01 -0.04 2.34 2.27 1iv3A1 VAL 75 H -0.33 0.39 -0.35 -0.55 8.24 7.40 1iv3A1 VAL 75 HA -0.05 0.09 0.42 -0.75 4.13 3.83 1iv3A1 VAL 75 HB -0.35 0.18 0.05 -0.04 2.12 1.96 1iv3A1 VAL 75 HG13 0.32 0.02 -0.13 -0.04 0.97 1.14 1iv3A1 VAL 75 HG23 -0.06 -0.02 0.02 -0.04 0.95 0.85 1iv3A1 PHE 76 H -0.69 0.19 -0.27 -0.55 8.34 7.02 1iv3A1 PHE 76 HA -1.23 0.12 0.46 -0.75 4.62 3.22 1iv3A1 PHE 76 HB2 -0.45 0.05 0.05 -0.04 3.15 2.76 1iv3A1 PHE 76 HB3 -1.45 -0.03 -0.03 -0.04 3.06 1.51 1iv3A1 PHE 76 HD2 -0.61 -0.05 -0.10 -0.04 7.28 6.48 1iv3A1 PHE 76 HE2 0.18 -0.03 -0.04 -0.04 7.38 7.45 1iv3A1 PHE 76 HZ 0.10 0.18 -0.03 -0.04 7.32 7.52 1iv3A1 LEU 77 H -0.11 0.38 -0.14 -0.55 8.37 7.96 1iv3A1 LEU 77 HA -0.00 0.00 0.33 -0.75 4.35 3.92 1iv3A1 LEU 77 HB2 -0.01 -0.07 0.03 -0.04 1.64 1.56 1iv3A1 LEU 77 HB3 -0.04 0.07 0.12 -0.04 1.64 1.75 1iv3A1 LEU 77 HG 0.01 0.04 -0.28 -0.04 1.64 1.37 1iv3A1 LEU 77 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 1iv3A1 LEU 77 HD23 -0.00 0.01 -0.17 -0.04 0.89 0.68 1iv3A1 ARG 78 H -0.04 0.59 -0.16 -0.55 8.46 8.30 1iv3A1 ARG 78 HA 0.01 0.08 0.44 -0.75 4.34 4.12 1iv3A1 ARG 78 HB2 0.02 0.05 0.08 -0.04 1.90 2.01 1iv3A1 ARG 78 HB3 0.03 -0.01 0.02 -0.04 1.80 1.79 1iv3A1 ARG 78 HG2 -0.00 0.04 0.02 -0.04 1.67 1.69 1iv3A1 ARG 78 HG3 -0.03 0.25 0.07 -0.04 1.67 1.92 1iv3A1 ARG 78 HD2 -0.00 -0.06 -0.05 -0.04 3.22 3.07 1iv3A1 ARG 78 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1iv3A1 GLU 79 H 0.01 0.44 -0.30 -0.55 8.60 8.20 1iv3A1 GLU 79 HA 0.13 0.04 0.55 -0.75 4.29 4.25 1iv3A1 GLU 79 HB2 0.23 0.06 0.12 -0.04 2.09 2.45 1iv3A1 GLU 79 HB3 0.06 0.06 0.14 -0.04 1.99 2.22 1iv3A1 GLU 79 HG2 0.26 0.01 -0.04 -0.04 2.34 2.53 1iv3A1 GLU 79 HG3 0.20 -0.03 -0.19 -0.04 2.34 2.28 1iv3A1 ALA 80 H 0.07 0.57 -0.15 -0.55 8.40 8.35 1iv3A1 ALA 80 HA 0.07 0.01 0.39 -0.75 4.34 4.06 1iv3A1 ALA 80 HB3 0.09 0.00 0.02 -0.04 1.41 1.48 1iv3A1 MET 81 H 0.03 0.53 -0.23 -0.55 8.47 8.26 1iv3A1 MET 81 HA 0.01 -0.01 0.37 -0.75 4.52 4.13 1iv3A1 MET 81 HB2 0.02 0.10 0.15 -0.04 2.15 2.38 1iv3A1 MET 81 HB3 0.01 -0.01 0.00 -0.04 2.03 2.00 1iv3A1 MET 81 HG2 0.02 -0.04 -0.02 -0.04 2.63 2.55 1iv3A1 MET 81 HG3 0.02 0.07 -0.01 -0.04 2.56 2.59 1iv3A1 MET 81 HE3 0.01 0.02 -0.02 -0.04 2.10 2.08 1iv3A1 ARG 82 H 0.04 0.44 -0.31 -0.55 8.46 8.08 1iv3A1 ARG 82 HA 0.01 0.01 0.30 -0.75 4.34 3.91 1iv3A1 ARG 82 HB2 0.05 0.03 0.12 -0.04 1.90 2.06 1iv3A1 ARG 82 HB3 0.06 0.09 0.18 -0.04 1.80 2.09 1iv3A1 ARG 82 HG2 0.03 -0.01 -0.17 -0.04 1.67 1.48 1iv3A1 ARG 82 HG3 0.03 -0.03 0.03 -0.04 1.67 1.66 1iv3A1 ARG 82 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.18 1iv3A1 ARG 82 HD3 0.07 -0.01 -0.01 -0.04 3.22 3.23 1iv3A1 LEU 83 H 0.02 0.58 -0.11 -0.55 8.37 8.31 1iv3A1 LEU 83 HA -0.03 0.01 0.39 -0.75 4.35 3.96 1iv3A1 LEU 83 HB2 -0.02 0.06 0.10 -0.04 1.64 1.74 1iv3A1 LEU 83 HB3 -0.04 -0.03 -0.02 -0.04 1.64 1.51 1iv3A1 LEU 83 HG 0.04 0.18 0.05 -0.04 1.64 1.86 1iv3A1 LEU 83 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 1iv3A1 LEU 83 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1iv3A1 VAL 84 H -0.08 0.59 -0.13 -0.55 8.24 8.07 1iv3A1 VAL 84 HA -0.54 0.09 0.55 -0.75 4.13 3.48 1iv3A1 VAL 84 HB -0.40 -0.04 -0.04 -0.04 2.12 1.60 1iv3A1 VAL 84 HG13 -0.07 0.05 -0.10 -0.04 0.97 0.81 1iv3A1 VAL 84 HG23 -0.03 0.04 -0.05 -0.04 0.95 0.86 1iv3A1 GLU 85 H -0.08 0.61 -0.17 -0.55 8.60 8.42 1iv3A1 GLU 85 HA -0.05 0.16 0.40 -0.75 4.29 4.04 1iv3A1 GLU 85 HB2 -0.02 0.09 0.16 -0.04 2.09 2.28 1iv3A1 GLU 85 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.89 1iv3A1 GLU 85 HG2 -0.01 0.07 0.07 -0.04 2.34 2.43 1iv3A1 GLU 85 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.30 1iv3A1 ALA 86 H -0.07 0.55 -0.22 -0.55 8.40 8.12 1iv3A1 ALA 86 HA -0.03 0.00 0.43 -0.75 4.34 3.99 1iv3A1 ALA 86 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 1iv3A1 ARG 87 H -0.18 0.33 -0.69 -0.55 8.46 7.38 1iv3A1 ARG 87 HA -0.04 0.10 0.79 -0.75 4.34 4.44 1iv3A1 ARG 87 HB2 -0.50 0.08 0.16 -0.04 1.90 1.61 1iv3A1 ARG 87 HB3 -0.06 -0.06 0.20 -0.04 1.80 1.83 1iv3A1 ARG 87 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.58 1iv3A1 ARG 87 HG3 -0.08 -0.03 -0.17 -0.04 1.67 1.36 1iv3A1 ARG 87 HD2 -0.22 0.09 -0.04 -0.04 3.22 3.01 1iv3A1 ARG 87 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 1iv3A1 GLY 88 H -0.05 0.49 -0.37 -0.55 8.43 7.96 1iv3A1 GLY 88 HA2 0.01 0.01 0.26 -0.51 4.01 3.78 1iv3A1 GLY 88 HA3 0.04 0.04 0.51 -0.51 4.01 4.09 1iv3A1 ALA 89 H -0.08 0.45 -0.07 -0.55 8.40 8.15 1iv3A1 ALA 89 HA 0.14 0.05 0.34 -0.75 4.34 4.11 1iv3A1 ALA 89 HB3 0.08 -0.03 -0.21 -0.04 1.41 1.21 1iv3A1 LYS 90 H 0.07 0.14 0.08 -0.55 8.42 8.16 1iv3A1 LYS 90 HA 0.03 0.21 0.85 -0.75 4.32 4.65 1iv3A1 LYS 90 HB2 0.03 -0.06 0.18 -0.04 1.87 1.99 1iv3A1 LYS 90 HB3 0.03 0.07 0.02 -0.04 1.79 1.86 1iv3A1 LYS 90 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 1iv3A1 LYS 90 HG3 0.02 0.02 0.06 -0.04 1.46 1.52 1iv3A1 LYS 90 HD2 0.02 0.24 -0.36 -0.04 1.69 1.55 1iv3A1 LYS 90 HD3 0.03 0.02 -0.13 -0.04 1.68 1.56 1iv3A1 LYS 90 HE2 0.01 -0.06 0.00 -0.04 2.99 2.91 1iv3A1 LYS 90 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1iv3A1 LEU 91 H 0.03 0.17 -0.01 -0.55 8.37 8.01 1iv3A1 LEU 91 HA 0.05 0.01 0.56 -0.75 4.35 4.21 1iv3A1 LEU 91 HB2 0.03 -0.03 0.06 -0.04 1.64 1.66 1iv3A1 LEU 91 HB3 0.03 0.11 0.07 -0.04 1.64 1.81 1iv3A1 LEU 91 HG 0.03 0.02 -0.24 -0.04 1.64 1.41 1iv3A1 LEU 91 HD13 0.04 0.01 0.01 -0.04 0.93 0.96 1iv3A1 LEU 91 HD23 0.03 0.02 -0.07 -0.04 0.89 0.82 1iv3A1 LEU 92 H 0.03 0.55 0.55 -0.55 8.37 8.96 1iv3A1 LEU 92 HA 0.02 0.20 1.02 -0.75 4.35 4.84 1iv3A1 LEU 92 HB2 0.02 -0.02 -0.01 -0.04 1.64 1.60 1iv3A1 LEU 92 HB3 0.02 0.03 -0.04 -0.04 1.64 1.62 1iv3A1 LEU 92 HG 0.01 -0.02 -0.24 -0.04 1.64 1.36 1iv3A1 LEU 92 HD13 0.01 0.00 0.07 -0.04 0.93 0.98 1iv3A1 LEU 92 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 1iv3A1 GLN 93 H 0.03 0.36 0.39 -0.55 8.47 8.70 1iv3A1 GLN 93 HA 0.02 0.28 0.89 -0.75 4.36 4.78 1iv3A1 GLN 93 HB2 0.01 0.04 -0.30 -0.04 2.15 1.86 1iv3A1 GLN 93 HB3 0.02 -0.11 -0.02 -0.04 2.02 1.87 1iv3A1 GLN 93 HG2 0.01 -0.08 -0.23 -0.04 2.40 2.06 1iv3A1 GLN 93 HG3 0.01 0.21 0.16 -0.04 2.39 2.72 1iv3A1 GLN 93 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.85 1iv3A1 GLN 93 HE22 0.00 0.03 -0.07 -0.04 7.69 7.61 1iv3A1 ALA 94 H 0.01 0.69 0.35 -0.55 8.40 8.91 1iv3A1 ALA 94 HA 0.03 0.26 0.95 -0.75 4.34 4.83 1iv3A1 ALA 94 HB3 0.02 -0.02 0.01 -0.04 1.41 1.39 1iv3A1 SER 95 H 0.03 0.69 0.33 -0.55 8.46 8.96 1iv3A1 SER 95 HA 0.01 0.21 1.09 -0.75 4.49 5.04 1iv3A1 SER 95 HB2 0.01 0.02 -0.07 -0.04 3.95 3.87 1iv3A1 SER 95 HB3 0.03 -0.04 0.17 -0.04 3.93 4.05 1iv3A1 LEU 96 H 0.00 0.83 0.46 -0.55 8.37 9.12 1iv3A1 LEU 96 HA 0.03 0.23 1.12 -0.75 4.35 4.98 1iv3A1 LEU 96 HB2 0.02 0.06 0.04 -0.04 1.64 1.72 1iv3A1 LEU 96 HB3 0.02 -0.04 -0.19 -0.04 1.64 1.39 1iv3A1 LEU 96 HG 0.04 -0.03 -0.23 -0.04 1.64 1.37 1iv3A1 LEU 96 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.75 1iv3A1 LEU 96 HD23 0.02 0.04 -0.16 -0.04 0.89 0.75 1iv3A1 VAL 97 H 0.04 0.65 0.42 -0.55 8.24 8.80 1iv3A1 VAL 97 HA 0.04 0.27 1.10 -0.75 4.13 4.78 1iv3A1 VAL 97 HB 0.05 -0.07 0.10 -0.04 2.12 2.17 1iv3A1 VAL 97 HG13 0.05 -0.01 -0.26 -0.04 0.97 0.71 1iv3A1 VAL 97 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 1iv3A1 LEU 98 H 0.15 0.62 0.39 -0.55 8.37 8.98 1iv3A1 LEU 98 HA 0.08 0.30 1.16 -0.75 4.35 5.13 1iv3A1 LEU 98 HB2 0.26 -0.02 0.15 -0.04 1.64 1.98 1iv3A1 LEU 98 HB3 0.09 0.01 0.03 -0.04 1.64 1.72 1iv3A1 LEU 98 HG 0.19 0.06 -0.08 -0.04 1.64 1.77 1iv3A1 LEU 98 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.92 1iv3A1 LEU 98 HD23 0.07 0.01 -0.18 -0.04 0.89 0.74 1iv3A1 THR 99 H 0.06 0.75 0.36 -0.55 8.28 8.90 1iv3A1 THR 99 HA 0.07 0.35 0.97 -0.75 4.39 5.02 1iv3A1 THR 99 HB 0.05 -0.05 0.07 -0.04 4.32 4.35 1iv3A1 THR 99 HG23 0.04 -0.01 -0.39 -0.04 1.22 0.82 1iv3A1 LEU 100 H 0.04 0.75 0.40 -0.55 8.37 9.01 1iv3A1 LEU 100 HA 0.04 0.18 0.53 -0.75 4.35 4.35 1iv3A1 LEU 100 HB2 0.01 0.07 0.17 -0.04 1.64 1.85 1iv3A1 LEU 100 HB3 0.02 0.03 0.07 -0.04 1.64 1.72 1iv3A1 LEU 100 HG -0.03 0.01 -0.42 -0.04 1.64 1.16 1iv3A1 LEU 100 HD13 -0.05 0.02 -0.13 -0.04 0.93 0.74 1iv3A1 LEU 100 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.66 1iv3A1 ASP 101 H 0.02 0.28 0.21 -0.55 8.40 8.36 1iv3A1 ASP 101 HA 0.01 -0.01 0.66 -0.75 4.63 4.54 1iv3A1 ASP 101 HB2 0.01 0.20 0.19 -0.04 2.71 3.07 1iv3A1 ASP 101 HB3 0.01 0.04 0.13 -0.04 2.70 2.84 1iv3A1 ARG 102 H -0.01 0.30 0.02 -0.55 8.46 8.23 1iv3A1 ARG 102 HA -0.02 0.03 0.30 -0.75 4.34 3.90 1iv3A1 ARG 102 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.89 1iv3A1 ARG 102 HB3 -0.01 0.10 0.01 -0.04 1.80 1.86 1iv3A1 ARG 102 HG2 -0.01 -0.11 -0.18 -0.04 1.67 1.33 1iv3A1 ARG 102 HG3 -0.02 0.04 -0.11 -0.04 1.67 1.54 1iv3A1 ARG 102 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.11 1iv3A1 ARG 102 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.11 1iv3A1 PRO 103 HA -0.02 0.03 0.36 -0.51 4.44 4.29 1iv3A1 PRO 103 HB2 -0.01 0.13 0.05 -0.04 2.28 2.41 1iv3A1 PRO 103 HB3 -0.03 -0.02 0.18 -0.04 2.02 2.11 1iv3A1 PRO 103 HG2 -0.08 0.00 -0.16 -0.04 2.03 1.75 1iv3A1 PRO 103 HG3 -0.09 0.19 0.02 -0.04 2.03 2.11 1iv3A1 PRO 103 HD2 -0.07 0.07 0.21 -0.04 3.68 3.85 1iv3A1 PRO 103 HD3 -0.06 0.10 0.21 -0.04 3.65 3.85 1iv3A1 LYS 104 H -0.01 0.11 0.12 -0.55 8.42 8.09 1iv3A1 LYS 104 HA -0.04 0.07 0.57 -0.75 4.32 4.16 1iv3A1 LYS 104 HB2 -0.02 0.03 0.13 -0.04 1.87 1.98 1iv3A1 LYS 104 HB3 -0.02 -0.08 0.04 -0.04 1.79 1.69 1iv3A1 LYS 104 HG2 -0.01 0.04 0.07 -0.04 1.46 1.52 1iv3A1 LYS 104 HG3 -0.01 -0.01 0.11 -0.04 1.46 1.51 1iv3A1 LYS 104 HD2 -0.01 0.03 0.05 -0.04 1.69 1.72 1iv3A1 LYS 104 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 1iv3A1 LYS 104 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1iv3A1 LYS 104 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98 1iv3A1 LEU 105 H -0.17 0.12 0.15 -0.55 8.37 7.93 1iv3A1 LEU 105 HA -0.10 0.23 0.66 -0.75 4.35 4.39 1iv3A1 LEU 105 HB2 -1.16 -0.01 0.02 -0.04 1.64 0.45 1iv3A1 LEU 105 HB3 -1.28 -0.03 -0.03 -0.04 1.64 0.26 1iv3A1 LEU 105 HG -0.27 0.14 -0.11 -0.04 1.64 1.36 1iv3A1 LEU 105 HD13 -0.31 -0.01 -0.10 -0.04 0.93 0.46 1iv3A1 LEU 105 HD23 -0.19 0.02 -0.22 -0.04 0.89 0.46 1iv3A1 GLY 106 H -0.04 0.04 -0.02 -0.55 8.43 7.86 1iv3A1 GLY 106 HA2 0.23 0.05 0.37 -0.51 4.01 4.15 1iv3A1 GLY 106 HA3 0.06 0.08 0.31 -0.51 4.01 3.94 1iv3A1 PRO 107 HA -0.10 0.07 0.36 -0.51 4.44 4.26 1iv3A1 PRO 107 HB2 -0.57 0.09 -0.08 -0.04 2.28 1.68 1iv3A1 PRO 107 HB3 -0.20 0.03 0.09 -0.04 2.02 1.90 1iv3A1 PRO 107 HG2 -0.12 0.08 -0.01 -0.04 2.03 1.94 1iv3A1 PRO 107 HG3 -0.08 0.02 0.01 -0.04 2.03 1.94 1iv3A1 PRO 107 HD2 -0.09 0.30 -0.44 -0.04 3.68 3.40 1iv3A1 PRO 107 HD3 -0.04 -0.04 -0.08 -0.04 3.65 3.45 1iv3A1 HIS 108 H -0.05 0.58 -0.56 -0.55 8.41 7.84 1iv3A1 HIS 108 HA 0.01 0.14 0.84 -0.75 4.63 4.86 1iv3A1 HIS 108 HB2 -0.09 0.12 0.03 -0.04 3.26 3.29 1iv3A1 HIS 108 HB3 -0.02 -0.09 0.11 -0.04 3.20 3.16 1iv3A1 HIS 108 HD2 -0.02 -0.02 -0.01 -0.04 6.97 6.87 1iv3A1 HIS 108 HE1 -0.06 0.07 -0.01 -0.04 7.75 7.70 1iv3A1 ARG 109 H 0.12 0.55 -0.10 -0.55 8.46 8.47 1iv3A1 ARG 109 HA 0.38 0.02 0.26 -0.75 4.34 4.24 1iv3A1 ARG 109 HB2 0.29 0.10 0.19 -0.04 1.90 2.44 1iv3A1 ARG 109 HB3 0.11 -0.03 0.14 -0.04 1.80 1.98 1iv3A1 ARG 109 HG2 0.05 -0.02 -0.13 -0.04 1.67 1.53 1iv3A1 ARG 109 HG3 0.04 -0.02 0.03 -0.04 1.67 1.68 1iv3A1 ARG 109 HD2 0.03 -0.00 0.02 -0.04 3.22 3.22 1iv3A1 ARG 109 HD3 -0.06 0.05 0.03 -0.04 3.22 3.20 1iv3A1 LYS 110 H 0.06 0.17 -0.14 -0.55 8.42 7.97 1iv3A1 LYS 110 HA 0.04 0.08 0.35 -0.75 4.32 4.04 1iv3A1 LYS 110 HB2 0.03 0.03 0.10 -0.04 1.87 1.98 1iv3A1 LYS 110 HB3 0.03 -0.00 0.07 -0.04 1.79 1.85 1iv3A1 LYS 110 HG2 0.03 -0.00 -0.20 -0.04 1.46 1.24 1iv3A1 LYS 110 HG3 0.02 0.01 0.04 -0.04 1.46 1.48 1iv3A1 LYS 110 HD2 0.01 0.01 0.00 -0.04 1.69 1.68 1iv3A1 LYS 110 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 1iv3A1 LYS 110 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1iv3A1 LYS 110 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 1iv3A1 ALA 111 H 0.07 0.11 -0.22 -0.55 8.40 7.82 1iv3A1 ALA 111 HA 0.04 0.05 0.38 -0.75 4.34 4.05 1iv3A1 ALA 111 HB3 0.07 0.03 0.07 -0.04 1.41 1.54 1iv3A1 LEU 112 H 0.11 0.68 -0.11 -0.55 8.37 8.50 1iv3A1 LEU 112 HA 0.06 0.03 0.42 -0.75 4.35 4.10 1iv3A1 LEU 112 HB2 0.21 0.09 0.10 -0.04 1.64 2.00 1iv3A1 LEU 112 HB3 0.15 -0.09 -0.07 -0.04 1.64 1.59 1iv3A1 LEU 112 HG 0.09 0.10 0.01 -0.04 1.64 1.81 1iv3A1 LEU 112 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.74 1iv3A1 LEU 112 HD23 0.02 -0.04 -0.12 -0.04 0.89 0.71 1iv3A1 VAL 113 H 0.09 0.70 -0.01 -0.55 8.24 8.47 1iv3A1 VAL 113 HA 0.04 -0.01 0.45 -0.75 4.13 3.85 1iv3A1 VAL 113 HB 0.03 0.07 0.16 -0.04 2.12 2.34 1iv3A1 VAL 113 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.90 1iv3A1 VAL 113 HG23 0.02 0.01 0.07 -0.04 0.95 1.00 1iv3A1 ASP 114 H 0.04 0.69 -0.11 -0.55 8.40 8.47 1iv3A1 ASP 114 HA 0.02 -0.00 0.42 -0.75 4.63 4.31 1iv3A1 ASP 114 HB2 0.03 0.10 0.17 -0.04 2.71 2.97 1iv3A1 ASP 114 HB3 0.02 -0.06 -0.02 -0.04 2.70 2.61 1iv3A1 SER 115 H 0.03 0.51 -0.26 -0.55 8.46 8.20 1iv3A1 SER 115 HA 0.01 -0.02 0.47 -0.75 4.49 4.20 1iv3A1 SER 115 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 1iv3A1 SER 115 HB3 0.03 0.10 0.25 -0.04 3.93 4.27 1iv3A1 LEU 116 H 0.03 0.59 -0.02 -0.55 8.37 8.42 1iv3A1 LEU 116 HA 0.01 -0.05 0.35 -0.75 4.35 3.90 1iv3A1 LEU 116 HB2 0.02 0.13 0.13 -0.04 1.64 1.87 1iv3A1 LEU 116 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.54 1iv3A1 LEU 116 HG 0.04 0.18 0.04 -0.04 1.64 1.86 1iv3A1 LEU 116 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.78 1iv3A1 LEU 116 HD23 0.02 -0.04 -0.09 -0.04 0.89 0.74 1iv3A1 SER 117 H 0.02 0.61 -0.24 -0.55 8.46 8.30 1iv3A1 SER 117 HA 0.01 0.03 0.36 -0.75 4.49 4.14 1iv3A1 SER 117 HB2 0.01 -0.05 0.02 -0.04 3.95 3.89 1iv3A1 SER 117 HB3 0.01 0.07 0.17 -0.04 3.93 4.14 1iv3A1 ARG 118 H 0.01 0.50 -0.18 -0.55 8.46 8.24 1iv3A1 ARG 118 HA 0.01 0.03 0.40 -0.75 4.34 4.02 1iv3A1 ARG 118 HB2 0.01 0.03 0.13 -0.04 1.90 2.03 1iv3A1 ARG 118 HB3 0.01 0.04 0.17 -0.04 1.80 1.97 1iv3A1 ARG 118 HG2 0.00 -0.01 -0.15 -0.04 1.67 1.47 1iv3A1 ARG 118 HG3 0.01 -0.02 0.04 -0.04 1.67 1.65 1iv3A1 ARG 118 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1iv3A1 ARG 118 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1iv3A1 LEU 119 H 0.01 0.65 -0.04 -0.55 8.37 8.43 1iv3A1 LEU 119 HA 0.00 0.01 0.35 -0.75 4.35 3.96 1iv3A1 LEU 119 HB2 0.00 0.16 0.13 -0.04 1.64 1.89 1iv3A1 LEU 119 HB3 -0.00 -0.08 -0.10 -0.04 1.64 1.42 1iv3A1 LEU 119 HG -0.01 -0.05 0.00 -0.04 1.64 1.54 1iv3A1 LEU 119 HD13 -0.00 0.05 0.00 -0.04 0.93 0.94 1iv3A1 LEU 119 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.69 1iv3A1 MET 120 H 0.01 0.54 -0.24 -0.55 8.47 8.24 1iv3A1 MET 120 HA 0.01 0.10 0.59 -0.75 4.52 4.46 1iv3A1 MET 120 HB2 0.01 0.22 0.02 -0.04 2.15 2.35 1iv3A1 MET 120 HB3 0.02 -0.01 -0.06 -0.04 2.03 1.94 1iv3A1 MET 120 HG2 0.02 0.01 -0.10 -0.04 2.63 2.52 1iv3A1 MET 120 HG3 0.01 -0.10 -0.20 -0.04 2.56 2.24 1iv3A1 MET 120 HE3 0.02 0.00 -0.11 -0.04 2.10 1.97 1iv3A1 ARG 121 H 0.01 0.17 -0.55 -0.55 8.46 7.53 1iv3A1 ARG 121 HA 0.01 0.04 0.31 -0.75 4.34 3.94 1iv3A1 ARG 121 HB2 0.01 0.13 -0.05 -0.04 1.90 1.95 1iv3A1 ARG 121 HB3 0.01 -0.09 0.16 -0.04 1.80 1.84 1iv3A1 ARG 121 HG2 0.01 0.06 0.01 -0.04 1.67 1.70 1iv3A1 ARG 121 HG3 0.01 0.05 -0.28 -0.04 1.67 1.41 1iv3A1 ARG 121 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 1iv3A1 ARG 121 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.11 1iv3A1 LEU 122 H 0.01 0.31 -0.02 -0.55 8.37 8.12 1iv3A1 LEU 122 HA 0.01 0.27 0.96 -0.75 4.35 4.84 1iv3A1 LEU 122 HB2 0.01 -0.12 -0.16 -0.04 1.64 1.33 1iv3A1 LEU 122 HB3 0.01 0.05 -0.14 -0.04 1.64 1.51 1iv3A1 LEU 122 HG 0.02 0.14 -0.44 -0.04 1.64 1.31 1iv3A1 LEU 122 HD13 0.02 -0.03 -0.27 -0.04 0.93 0.61 1iv3A1 LEU 122 HD23 0.02 0.05 -0.26 -0.04 0.89 0.66 1iv3A1 PRO 123 HA 0.01 0.08 0.45 -0.51 4.44 4.47 1iv3A1 PRO 123 HB2 0.01 -0.14 0.02 -0.04 2.28 2.12 1iv3A1 PRO 123 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 1iv3A1 PRO 123 HG2 0.01 -0.06 0.03 -0.04 2.03 1.96 1iv3A1 PRO 123 HG3 0.01 0.09 0.07 -0.04 2.03 2.15 1iv3A1 PRO 123 HD2 0.01 0.21 0.20 -0.04 3.68 4.06 1iv3A1 PRO 123 HD3 0.01 0.20 0.16 -0.04 3.65 3.98 1iv3A1 GLN 124 H 0.01 0.13 0.16 -0.55 8.47 8.23 1iv3A1 GLN 124 HA 0.00 0.14 0.32 -0.75 4.36 4.07 1iv3A1 GLN 124 HB2 0.00 -0.02 0.11 -0.04 2.15 2.20 1iv3A1 GLN 124 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 1iv3A1 GLN 124 HG2 0.01 0.04 0.08 -0.04 2.40 2.48 1iv3A1 GLN 124 HG3 0.01 -0.00 0.08 -0.04 2.39 2.43 1iv3A1 GLN 124 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.90 1iv3A1 GLN 124 HE22 0.01 0.04 0.01 -0.04 7.69 7.71 1iv3A1 ASP 125 H 0.00 0.06 -0.21 -0.55 8.40 7.71 1iv3A1 ASP 125 HA -0.00 0.15 0.49 -0.75 4.63 4.51 1iv3A1 ASP 125 HB2 -0.00 0.03 0.10 -0.04 2.71 2.80 1iv3A1 ASP 125 HB3 -0.00 -0.05 0.07 -0.04 2.70 2.68 1iv3A1 ARG 126 H 0.00 0.37 -0.53 -0.55 8.46 7.75 1iv3A1 ARG 126 HA 0.00 0.14 0.84 -0.75 4.34 4.57 1iv3A1 ARG 126 HB2 0.01 0.09 0.04 -0.04 1.90 1.99 1iv3A1 ARG 126 HB3 0.01 0.06 0.30 -0.04 1.80 2.13 1iv3A1 ARG 126 HG2 0.01 -0.19 -0.17 -0.04 1.67 1.27 1iv3A1 ARG 126 HG3 0.01 0.05 0.07 -0.04 1.67 1.77 1iv3A1 ARG 126 HD2 0.01 0.16 0.11 -0.04 3.22 3.45 1iv3A1 ARG 126 HD3 0.01 0.00 0.02 -0.04 3.22 3.20 1iv3A1 ILE 127 H 0.00 0.38 -0.30 -0.55 8.25 7.77 1iv3A1 ILE 127 HA 0.00 0.18 0.96 -0.75 4.18 4.57 1iv3A1 ILE 127 HB 0.00 0.08 0.21 -0.04 1.89 2.13 1iv3A1 ILE 127 HG12 0.01 0.14 -0.28 -0.04 1.49 1.32 1iv3A1 ILE 127 HG13 0.01 -0.04 -0.13 -0.04 1.21 1.01 1iv3A1 ILE 127 HG23 0.00 -0.05 -0.14 -0.04 0.93 0.71 1iv3A1 ILE 127 HD13 0.01 0.01 -0.18 -0.04 0.88 0.68 1iv3A1 GLY 128 H -0.00 0.84 0.26 -0.55 8.43 8.98 1iv3A1 GLY 128 HA2 -0.03 0.19 0.90 -0.51 4.01 4.55 1iv3A1 GLY 128 HA3 -0.02 -0.01 0.38 -0.51 4.01 3.84 1iv3A1 LEU 129 H -0.08 0.29 0.07 -0.55 8.37 8.11 1iv3A1 LEU 129 HA -0.06 0.23 0.92 -0.75 4.35 4.68 1iv3A1 LEU 129 HB2 -0.02 -0.01 -0.09 -0.04 1.64 1.48 1iv3A1 LEU 129 HB3 -0.11 0.02 0.10 -0.04 1.64 1.61 1iv3A1 LEU 129 HG -0.43 -0.02 -0.28 -0.04 1.64 0.87 1iv3A1 LEU 129 HD13 0.13 0.01 -0.06 -0.04 0.93 0.98 1iv3A1 LEU 129 HD23 0.21 -0.01 -0.14 -0.04 0.89 0.91 1iv3A1 THR 130 H -0.10 0.59 0.43 -0.55 8.28 8.66 1iv3A1 THR 130 HA -0.39 0.20 0.94 -0.75 4.39 4.38 1iv3A1 THR 130 HB -0.07 -0.00 0.09 -0.04 4.32 4.29 1iv3A1 THR 130 HG23 -0.08 0.01 -0.17 -0.04 1.22 0.94 1iv3A1 PHE 131 H -0.09 0.22 0.21 -0.55 8.34 8.13 1iv3A1 PHE 131 HA 0.02 0.28 1.04 -0.75 4.62 5.21 1iv3A1 PHE 131 HB2 0.02 -0.03 0.08 -0.04 3.15 3.18 1iv3A1 PHE 131 HB3 0.02 0.03 0.03 -0.04 3.06 3.10 1iv3A1 PHE 131 HD2 0.02 0.04 -0.13 -0.04 7.28 7.16 1iv3A1 PHE 131 HE2 0.02 -0.00 -0.18 -0.04 7.38 7.18 1iv3A1 PHE 131 HZ 0.03 0.01 -0.15 -0.04 7.32 7.17 1iv3A1 LYS 132 H 0.16 0.72 0.50 -0.55 8.42 9.24 1iv3A1 LYS 132 HA 0.08 0.13 0.87 -0.75 4.32 4.65 1iv3A1 LYS 132 HB2 0.06 -0.06 -0.06 -0.04 1.87 1.77 1iv3A1 LYS 132 HB3 0.05 0.10 0.11 -0.04 1.79 2.01 1iv3A1 LYS 132 HG2 0.07 -0.08 -0.51 -0.04 1.46 0.89 1iv3A1 LYS 132 HG3 0.04 -0.00 -0.14 -0.04 1.46 1.32 1iv3A1 LYS 132 HD2 0.05 0.19 0.07 -0.04 1.69 1.96 1iv3A1 LYS 132 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.57 1iv3A1 LYS 132 HE2 0.03 0.00 -0.00 -0.04 2.99 2.97 1iv3A1 LYS 132 HE3 0.04 -0.02 0.11 -0.04 2.99 3.07 1iv3A1 THR 133 H 0.04 0.15 0.20 -0.55 8.28 8.13 1iv3A1 THR 133 HA 0.03 0.37 0.87 -0.75 4.39 4.90 1iv3A1 THR 133 HB 0.02 -0.05 0.16 -0.04 4.32 4.41 1iv3A1 THR 133 HG23 0.03 0.06 0.04 -0.04 1.22 1.30 1iv3A1 SER 134 H 0.03 0.14 -0.03 -0.55 8.46 8.05 1iv3A1 SER 134 HA 0.02 0.27 0.40 -0.75 4.49 4.43 1iv3A1 SER 134 HB2 0.02 0.04 0.07 -0.04 3.95 4.04 1iv3A1 SER 134 HB3 0.03 0.20 -0.05 -0.04 3.93 4.08 1iv3A1 GLU 135 H 0.02 0.06 -0.36 -0.55 8.60 7.78 1iv3A1 GLU 135 HA 0.01 0.06 0.26 -0.75 4.29 3.87 1iv3A1 GLU 135 HB2 0.01 0.21 -0.03 -0.04 2.09 2.24 1iv3A1 GLU 135 HB3 0.01 0.04 0.21 -0.04 1.99 2.21 1iv3A1 GLU 135 HG2 0.02 0.02 -0.20 -0.04 2.34 2.13 1iv3A1 GLU 135 HG3 0.01 0.05 -0.04 -0.04 2.34 2.32 1iv3A1 GLY 136 H 0.02 -0.06 -0.32 -0.55 8.43 7.51 1iv3A1 GLY 136 HA2 0.02 -0.03 0.22 -0.51 4.01 3.70 1iv3A1 GLY 136 HA3 0.01 0.18 0.37 -0.51 4.01 4.06 1iv3A1 LEU 137 H 0.01 0.49 -0.64 -0.55 8.37 7.69 1iv3A1 LEU 137 HA 0.01 0.11 0.50 -0.75 4.35 4.21 1iv3A1 LEU 137 HB2 0.01 0.15 0.10 -0.04 1.64 1.85 1iv3A1 LEU 137 HB3 0.01 -0.12 0.09 -0.04 1.64 1.58 1iv3A1 LEU 137 HG -0.00 -0.05 -0.09 -0.04 1.64 1.46 1iv3A1 LEU 137 HD13 -0.00 0.00 0.07 -0.04 0.93 0.96 1iv3A1 LEU 137 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.85 1iv3A1 ALA 138 H 0.02 -0.07 -0.31 -0.55 8.40 7.50 1iv3A1 ALA 138 HA 0.03 0.24 0.72 -0.75 4.34 4.58 1iv3A1 ALA 138 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.36 1iv3A1 PRO 139 HA 0.04 -0.05 0.36 -0.51 4.44 4.28 1iv3A1 PRO 139 HB2 0.02 0.07 0.04 -0.04 2.28 2.37 1iv3A1 PRO 139 HB3 0.02 -0.04 0.07 -0.04 2.02 2.04 1iv3A1 PRO 139 HG2 0.04 0.05 -0.06 -0.04 2.03 2.03 1iv3A1 PRO 139 HG3 0.03 0.12 -0.00 -0.04 2.03 2.13 1iv3A1 PRO 139 HD2 0.05 0.17 0.01 -0.04 3.68 3.87 1iv3A1 PRO 139 HD3 0.03 0.33 -0.36 -0.04 3.65 3.60 1iv3A1 SER 140 H 0.13 0.07 -0.44 -0.55 8.46 7.67 1iv3A1 SER 140 HA 0.01 0.27 1.03 -0.75 4.49 5.04 1iv3A1 SER 140 HB2 0.06 -0.02 0.06 -0.04 3.95 4.01 1iv3A1 SER 140 HB3 -0.05 0.05 0.26 -0.04 3.93 4.16 1iv3A1 HIS 141 H 0.16 0.34 -0.05 -0.55 8.41 8.32 1iv3A1 HIS 141 HA 0.03 0.26 1.07 -0.75 4.63 5.23 1iv3A1 HIS 141 HB2 0.02 -0.05 -0.03 -0.04 3.26 3.16 1iv3A1 HIS 141 HB3 0.02 0.07 -0.02 -0.04 3.20 3.23 1iv3A1 HIS 141 HD2 0.01 -0.18 -0.30 -0.04 6.97 6.46 1iv3A1 HIS 141 HE1 0.01 -0.00 -0.07 -0.04 7.75 7.64 1iv3A1 VAL 142 H 0.11 0.50 0.29 -0.55 8.24 8.59 1iv3A1 VAL 142 HA 0.06 0.31 1.04 -0.75 4.13 4.79 1iv3A1 VAL 142 HB 0.03 0.05 0.08 -0.04 2.12 2.23 1iv3A1 VAL 142 HG13 0.09 -0.00 0.09 -0.04 0.97 1.11 1iv3A1 VAL 142 HG23 0.03 -0.02 -0.08 -0.04 0.95 0.84 1iv3A1 GLN 143 H 0.06 0.75 0.40 -0.55 8.47 9.14 1iv3A1 GLN 143 HA 0.06 0.26 1.25 -0.75 4.36 5.17 1iv3A1 GLN 143 HB2 0.04 -0.07 0.07 -0.04 2.15 2.15 1iv3A1 GLN 143 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 1iv3A1 GLN 143 HG2 0.02 0.01 -0.08 -0.04 2.40 2.30 1iv3A1 GLN 143 HG3 0.06 -0.03 -0.38 -0.04 2.39 1.99 1iv3A1 GLN 143 HE21 -0.01 0.01 -0.08 -0.04 6.97 6.85 1iv3A1 GLN 143 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.60 1iv3A1 ALA 144 H 0.04 0.77 0.45 -0.55 8.40 9.11 1iv3A1 ALA 144 HA 0.04 0.42 1.06 -0.75 4.34 5.11 1iv3A1 ALA 144 HB3 0.04 -0.03 -0.16 -0.04 1.41 1.21 1iv3A1 ARG 145 H 0.02 0.55 0.37 -0.55 8.46 8.85 1iv3A1 ARG 145 HA -0.12 0.24 0.93 -0.75 4.34 4.64 1iv3A1 ARG 145 HB2 0.06 -0.04 0.12 -0.04 1.90 2.00 1iv3A1 ARG 145 HB3 0.01 0.07 0.12 -0.04 1.80 1.96 1iv3A1 ARG 145 HG2 -0.01 0.06 0.06 -0.04 1.67 1.74 1iv3A1 ARG 145 HG3 0.03 -0.09 -0.36 -0.04 1.67 1.20 1iv3A1 ARG 145 HD2 0.09 -0.01 -0.06 -0.04 3.22 3.19 1iv3A1 ARG 145 HD3 0.18 0.03 -0.03 -0.04 3.22 3.37 1iv3A1 ALA 146 H -0.26 0.77 0.42 -0.55 8.40 8.78 1iv3A1 ALA 146 HA 0.02 0.26 1.23 -0.75 4.34 5.09 1iv3A1 ALA 146 HB3 -0.02 -0.00 -0.23 -0.04 1.41 1.12 1iv3A1 VAL 147 H 0.06 0.73 0.44 -0.55 8.24 8.92 1iv3A1 VAL 147 HA 0.15 0.33 1.13 -0.75 4.13 4.99 1iv3A1 VAL 147 HB 0.08 -0.04 0.16 -0.04 2.12 2.28 1iv3A1 VAL 147 HG13 0.08 0.02 0.00 -0.04 0.97 1.03 1iv3A1 VAL 147 HG23 0.26 -0.02 -0.05 -0.04 0.95 1.10 1iv3A1 VAL 148 H 0.07 0.60 0.39 -0.55 8.24 8.75 1iv3A1 VAL 148 HA 0.04 0.28 1.20 -0.75 4.13 4.89 1iv3A1 VAL 148 HB 0.04 0.08 0.08 -0.04 2.12 2.28 1iv3A1 VAL 148 HG13 0.03 -0.03 -0.13 -0.04 0.97 0.80 1iv3A1 VAL 148 HG23 0.06 -0.01 -0.22 -0.04 0.95 0.74 1iv3A1 LEU 149 H 0.03 0.63 0.41 -0.55 8.37 8.89 1iv3A1 LEU 149 HA 0.03 0.37 1.09 -0.75 4.35 5.08 1iv3A1 LEU 149 HB2 0.02 -0.04 -0.09 -0.04 1.64 1.49 1iv3A1 LEU 149 HB3 0.02 -0.08 0.13 -0.04 1.64 1.66 1iv3A1 LEU 149 HG 0.02 0.02 -0.15 -0.04 1.64 1.48 1iv3A1 LEU 149 HD13 0.01 0.07 0.06 -0.04 0.93 1.03 1iv3A1 LEU 149 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 1iv3A1 LEU 150 H 0.03 0.85 0.33 -0.55 8.37 9.03 1iv3A1 LEU 150 HA 0.05 0.06 1.07 -0.75 4.35 4.77 1iv3A1 LEU 150 HB2 0.08 0.11 -0.05 -0.04 1.64 1.74 1iv3A1 LEU 150 HB3 0.11 -0.07 -0.19 -0.04 1.64 1.45 1iv3A1 LEU 150 HG 0.07 -0.02 -0.49 -0.04 1.64 1.15 1iv3A1 LEU 150 HD13 0.09 0.03 -0.32 -0.04 0.93 0.69 1iv3A1 LEU 150 HD23 0.14 -0.01 -0.22 -0.04 0.89 0.75 1iv3A1 ASP 151 H 0.04 0.73 0.21 -0.55 8.40 8.84 1iv3A1 ASP 151 HA 0.04 0.04 0.26 -0.75 4.63 4.20 1iv3A1 ASP 151 HB2 0.02 0.49 0.57 -0.04 2.71 3.74 1iv3A1 ASP 151 HB3 0.02 -0.06 0.16 -0.04 2.70 2.78