============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 16 1.000 14.370 28.688 5.944 -99.200 -91.000 PHE 24 1.000 11.625 21.701 2.475 -99.200 -91.000 PHE 31 1.000 1.907 19.406 -0.256 -99.200 -91.000 HIS 35 0.900 6.339 20.959 9.234 -99.200 -91.000 PHE 40 1.000 -2.924 19.852 12.924 -99.200 -91.000 PHE 46 1.000 5.724 20.176 17.987 -99.200 -91.000 HIS 52 0.900 8.042 21.712 5.811 -99.200 -91.000 PHE 60 1.000 23.203 21.808 8.521 -99.200 -91.000 TYR 75 0.840 25.463 17.964 1.244 -99.200 -91.000 PHE 82 1.000 15.887 16.588 11.160 -99.200 -91.000 PHE 87 1.000 7.787 27.092 18.425 -99.200 -91.000 PHE 115 1.000 24.496 26.687 17.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iq6A1 ALA 2 HA -0.00 -0.03 0.17 -0.75 4.34 3.72 1iq6A1 ALA 2 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1iq6A1 GLN 3 H -0.01 0.02 0.03 -0.55 8.47 7.96 1iq6A1 GLN 3 HA -0.00 0.22 0.82 -0.75 4.36 4.64 1iq6A1 GLN 3 HB2 -0.01 -0.08 0.22 -0.04 2.15 2.24 1iq6A1 GLN 3 HB3 -0.01 0.08 0.03 -0.04 2.02 2.08 1iq6A1 GLN 3 HG2 -0.01 0.06 0.10 -0.04 2.40 2.51 1iq6A1 GLN 3 HG3 -0.01 -0.38 0.17 -0.04 2.39 2.13 1iq6A1 GLN 3 HE21 -0.01 0.10 0.00 -0.04 6.97 7.02 1iq6A1 GLN 3 HE22 -0.01 -0.06 0.02 -0.04 7.69 7.60 1iq6A1 SER 4 H -0.01 0.11 0.15 -0.55 8.46 8.17 1iq6A1 SER 4 HA -0.01 0.17 0.58 -0.75 4.49 4.48 1iq6A1 SER 4 HB2 -0.01 -0.00 0.07 -0.04 3.95 3.97 1iq6A1 SER 4 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 1iq6A1 LEU 5 H -0.01 -0.07 -0.16 -0.55 8.37 7.59 1iq6A1 LEU 5 HA -0.01 0.07 0.51 -0.75 4.35 4.17 1iq6A1 LEU 5 HB2 -0.01 0.00 0.06 -0.04 1.64 1.66 1iq6A1 LEU 5 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.58 1iq6A1 LEU 5 HG -0.02 0.02 -0.20 -0.04 1.64 1.40 1iq6A1 LEU 5 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1iq6A1 LEU 5 HD23 -0.02 -0.00 -0.11 -0.04 0.89 0.72 1iq6A1 GLU 6 H -0.01 0.19 0.18 -0.55 8.60 8.41 1iq6A1 GLU 6 HA -0.01 0.13 0.61 -0.75 4.29 4.26 1iq6A1 GLU 6 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.05 1iq6A1 GLU 6 HB3 -0.01 0.17 -0.31 -0.04 1.99 1.80 1iq6A1 GLU 6 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1iq6A1 GLU 6 HG3 -0.01 0.05 -0.19 -0.04 2.34 2.15 1iq6A1 VAL 7 H -0.01 0.14 0.06 -0.55 8.24 7.88 1iq6A1 VAL 7 HA -0.01 0.02 0.22 -0.75 4.13 3.61 1iq6A1 VAL 7 HB -0.01 -0.01 0.08 -0.04 2.12 2.14 1iq6A1 VAL 7 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 1iq6A1 VAL 7 HG23 -0.01 -0.02 -0.15 -0.04 0.95 0.73 1iq6A1 GLY 8 H -0.01 0.63 0.32 -0.55 8.43 8.82 1iq6A1 GLY 8 HA2 -0.00 -0.03 0.38 -0.51 4.01 3.85 1iq6A1 GLY 8 HA3 -0.00 0.16 0.78 -0.51 4.01 4.44 1iq6A1 GLN 9 H -0.01 0.44 -0.09 -0.55 8.47 8.27 1iq6A1 GLN 9 HA -0.00 0.04 0.52 -0.75 4.36 4.16 1iq6A1 GLN 9 HB2 -0.01 -0.05 0.17 -0.04 2.15 2.22 1iq6A1 GLN 9 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 1iq6A1 GLN 9 HG2 -0.01 0.00 0.06 -0.04 2.40 2.41 1iq6A1 GLN 9 HG3 -0.01 0.13 0.05 -0.04 2.39 2.53 1iq6A1 GLN 9 HE21 -0.01 0.19 0.08 -0.04 6.97 7.19 1iq6A1 GLN 9 HE22 -0.01 -0.03 0.05 -0.04 7.69 7.66 1iq6A1 LYS 10 H -0.00 0.19 0.30 -0.55 8.42 8.36 1iq6A1 LYS 10 HA 0.00 0.30 1.13 -0.75 4.32 4.99 1iq6A1 LYS 10 HB2 0.01 -0.06 0.06 -0.04 1.87 1.84 1iq6A1 LYS 10 HB3 0.02 -0.00 0.11 -0.04 1.79 1.87 1iq6A1 LYS 10 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.33 1iq6A1 LYS 10 HG3 0.00 0.27 -0.23 -0.04 1.46 1.46 1iq6A1 LYS 10 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 1iq6A1 LYS 10 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.57 1iq6A1 LYS 10 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.88 1iq6A1 LYS 10 HE3 0.01 0.11 0.01 -0.04 2.99 3.08 1iq6A1 ALA 11 H 0.02 0.57 0.41 -0.55 8.40 8.84 1iq6A1 ALA 11 HA 0.01 0.11 0.71 -0.75 4.34 4.42 1iq6A1 ALA 11 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 1iq6A1 ARG 12 H 0.02 0.26 0.25 -0.55 8.46 8.43 1iq6A1 ARG 12 HA 0.06 0.21 0.88 -0.75 4.34 4.74 1iq6A1 ARG 12 HB2 0.07 0.12 0.23 -0.04 1.90 2.28 1iq6A1 ARG 12 HB3 0.06 -0.03 -0.06 -0.04 1.80 1.73 1iq6A1 ARG 12 HG2 0.02 -0.05 -0.07 -0.04 1.67 1.53 1iq6A1 ARG 12 HG3 0.02 -0.01 -0.18 -0.04 1.67 1.46 1iq6A1 ARG 12 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.08 1iq6A1 ARG 12 HD3 0.02 0.00 -0.10 -0.04 3.22 3.11 1iq6A1 LEU 13 H 0.06 0.64 0.44 -0.55 8.37 8.96 1iq6A1 LEU 13 HA 0.01 0.10 0.57 -0.75 4.35 4.28 1iq6A1 LEU 13 HB2 -0.01 0.01 0.12 -0.04 1.64 1.73 1iq6A1 LEU 13 HB3 0.02 0.12 -0.12 -0.04 1.64 1.62 1iq6A1 LEU 13 HG 0.04 -0.02 -0.09 -0.04 1.64 1.53 1iq6A1 LEU 13 HD13 -0.03 -0.01 -0.42 -0.04 0.93 0.43 1iq6A1 LEU 13 HD23 0.02 0.01 -0.13 -0.04 0.89 0.74 1iq6A1 SER 14 H -0.02 0.27 0.24 -0.55 8.46 8.41 1iq6A1 SER 14 HA -0.01 0.31 1.15 -0.75 4.49 5.18 1iq6A1 SER 14 HB2 -0.02 -0.03 0.10 -0.04 3.95 3.95 1iq6A1 SER 14 HB3 -0.02 0.02 0.06 -0.04 3.93 3.95 1iq6A1 LYS 15 H -0.10 0.51 0.33 -0.55 8.42 8.60 1iq6A1 LYS 15 HA -0.17 0.11 0.62 -0.75 4.32 4.13 1iq6A1 LYS 15 HB2 -0.24 0.09 -0.23 -0.04 1.87 1.46 1iq6A1 LYS 15 HB3 -0.50 -0.03 -0.06 -0.04 1.79 1.16 1iq6A1 LYS 15 HG2 -0.92 -0.07 -0.32 -0.04 1.46 0.11 1iq6A1 LYS 15 HG3 -0.31 0.01 0.03 -0.04 1.46 1.15 1iq6A1 LYS 15 HD2 -0.21 0.05 -0.07 -0.04 1.69 1.42 1iq6A1 LYS 15 HD3 -0.62 -0.02 -0.11 -0.04 1.68 0.89 1iq6A1 LYS 15 HE2 -0.18 -0.07 -0.09 -0.04 2.99 2.61 1iq6A1 LYS 15 HE3 -0.13 0.02 -0.04 -0.04 2.99 2.81 1iq6A1 ARG 16 H -0.19 0.23 0.06 -0.55 8.46 8.01 1iq6A1 ARG 16 HA -0.08 0.28 0.77 -0.75 4.34 4.55 1iq6A1 ARG 16 HB2 -0.04 -0.02 -0.08 -0.04 1.90 1.72 1iq6A1 ARG 16 HB3 -0.05 -0.02 0.11 -0.04 1.80 1.80 1iq6A1 ARG 16 HG2 0.02 -0.09 -0.46 -0.04 1.67 1.10 1iq6A1 ARG 16 HG3 0.01 -0.01 -0.71 -0.04 1.67 0.92 1iq6A1 ARG 16 HD2 0.00 -0.08 -0.05 -0.04 3.22 3.05 1iq6A1 ARG 16 HD3 0.02 0.23 -0.01 -0.04 3.22 3.42 1iq6A1 PHE 17 H -0.00 0.29 0.02 -0.55 8.34 8.09 1iq6A1 PHE 17 HA -0.01 0.03 0.58 -0.75 4.62 4.47 1iq6A1 PHE 17 HB2 -0.03 0.04 0.10 -0.04 3.15 3.22 1iq6A1 PHE 17 HB3 -0.03 -0.00 -0.05 -0.04 3.06 2.94 1iq6A1 PHE 17 HD2 -0.06 -0.01 -0.07 -0.04 7.28 7.10 1iq6A1 PHE 17 HE2 -0.09 0.03 -0.12 -0.04 7.38 7.15 1iq6A1 PHE 17 HZ -0.11 0.05 -0.11 -0.04 7.32 7.11 1iq6A1 GLY 18 H 0.14 0.10 0.21 -0.55 8.43 8.34 1iq6A1 GLY 18 HA2 0.09 0.21 0.72 -0.51 4.01 4.52 1iq6A1 GLY 18 HA3 0.07 0.06 0.36 -0.51 4.01 3.99 1iq6A1 ALA 19 H 0.07 0.23 0.14 -0.55 8.40 8.29 1iq6A1 ALA 19 HA 0.08 0.16 0.39 -0.75 4.34 4.21 1iq6A1 ALA 19 HB3 0.06 0.05 0.11 -0.04 1.41 1.59 1iq6A1 ALA 20 H 0.06 0.11 -0.08 -0.55 8.40 7.93 1iq6A1 ALA 20 HA 0.05 0.13 0.43 -0.75 4.34 4.20 1iq6A1 ALA 20 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 1iq6A1 GLU 21 H 0.08 0.07 -0.25 -0.55 8.60 7.96 1iq6A1 GLU 21 HA 0.07 0.11 0.47 -0.75 4.29 4.18 1iq6A1 GLU 21 HB2 0.19 0.02 0.12 -0.04 2.09 2.38 1iq6A1 GLU 21 HB3 0.20 0.04 0.01 -0.04 1.99 2.19 1iq6A1 GLU 21 HG2 0.12 0.08 0.02 -0.04 2.34 2.52 1iq6A1 GLU 21 HG3 0.09 -0.07 0.02 -0.04 2.34 2.34 1iq6A1 VAL 22 H 0.06 0.51 -0.14 -0.55 8.24 8.13 1iq6A1 VAL 22 HA -0.05 -0.03 0.43 -0.75 4.13 3.73 1iq6A1 VAL 22 HB 0.09 0.14 0.10 -0.04 2.12 2.41 1iq6A1 VAL 22 HG13 0.20 0.02 -0.07 -0.04 0.97 1.09 1iq6A1 VAL 22 HG23 0.03 0.03 -0.08 -0.04 0.95 0.88 1iq6A1 ALA 23 H 0.06 0.51 -0.21 -0.55 8.40 8.22 1iq6A1 ALA 23 HA 0.09 0.04 0.43 -0.75 4.34 4.15 1iq6A1 ALA 23 HB3 0.07 0.04 0.10 -0.04 1.41 1.58 1iq6A1 ALA 24 H 0.03 0.42 -0.21 -0.55 8.40 8.10 1iq6A1 ALA 24 HA 0.01 0.04 0.43 -0.75 4.34 4.07 1iq6A1 ALA 24 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 1iq6A1 PHE 25 H 0.03 0.50 -0.17 -0.55 8.34 8.15 1iq6A1 PHE 25 HA -0.21 0.04 0.45 -0.75 4.62 4.15 1iq6A1 PHE 25 HB2 -0.32 0.04 0.10 -0.04 3.15 2.93 1iq6A1 PHE 25 HB3 -0.51 0.10 0.13 -0.04 3.06 2.74 1iq6A1 PHE 25 HD2 -0.91 0.05 -0.06 -0.04 7.28 6.32 1iq6A1 PHE 25 HE2 -0.27 0.00 -0.09 -0.04 7.38 6.99 1iq6A1 PHE 25 HZ -0.18 0.02 -0.20 -0.04 7.32 6.91 1iq6A1 ALA 26 H -0.13 0.49 -0.24 -0.55 8.40 7.97 1iq6A1 ALA 26 HA -0.45 -0.01 0.41 -0.75 4.34 3.53 1iq6A1 ALA 26 HB3 -0.06 0.03 0.06 -0.04 1.41 1.39 1iq6A1 ALA 27 H -0.12 0.44 -0.29 -0.55 8.40 7.88 1iq6A1 ALA 27 HA 0.05 0.02 0.37 -0.75 4.34 4.02 1iq6A1 ALA 27 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 1iq6A1 LEU 28 H -0.27 0.34 -0.18 -0.55 8.37 7.71 1iq6A1 LEU 28 HA -0.15 0.06 0.47 -0.75 4.35 3.97 1iq6A1 LEU 28 HB2 -0.42 0.02 0.18 -0.04 1.64 1.38 1iq6A1 LEU 28 HB3 -0.24 -0.03 -0.01 -0.04 1.64 1.32 1iq6A1 LEU 28 HG -0.10 0.11 0.05 -0.04 1.64 1.66 1iq6A1 LEU 28 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.79 1iq6A1 LEU 28 HD23 -0.06 -0.01 -0.00 -0.04 0.89 0.78 1iq6A1 SER 29 H -0.71 0.62 -0.03 -0.55 8.46 7.79 1iq6A1 SER 29 HA -0.35 0.11 0.52 -0.75 4.49 4.01 1iq6A1 SER 29 HB2 -0.41 -0.06 0.07 -0.04 3.95 3.51 1iq6A1 SER 29 HB3 -1.25 -0.03 0.06 -0.04 3.93 2.67 1iq6A1 GLU 30 H -0.47 0.40 -0.36 -0.55 8.60 7.63 1iq6A1 GLU 30 HA -0.41 0.05 0.26 -0.75 4.29 3.44 1iq6A1 GLU 30 HB2 -0.11 0.26 0.26 -0.04 2.09 2.47 1iq6A1 GLU 30 HB3 0.02 -0.11 0.21 -0.04 1.99 2.07 1iq6A1 GLU 30 HG2 -0.09 0.10 -0.37 -0.04 2.34 1.94 1iq6A1 GLU 30 HG3 -0.02 -0.06 -0.06 -0.04 2.34 2.16 1iq6A1 ASP 31 H -0.51 0.12 -0.28 -0.55 8.40 7.18 1iq6A1 ASP 31 HA -0.11 0.15 0.79 -0.75 4.63 4.70 1iq6A1 ASP 31 HB2 -0.08 0.11 -0.04 -0.04 2.71 2.66 1iq6A1 ASP 31 HB3 0.01 -0.04 0.15 -0.04 2.70 2.78 1iq6A1 PHE 32 H 0.08 0.30 -0.04 -0.55 8.34 8.12 1iq6A1 PHE 32 HA 0.07 0.19 0.71 -0.75 4.62 4.84 1iq6A1 PHE 32 HB2 -0.03 0.02 0.06 -0.04 3.15 3.16 1iq6A1 PHE 32 HB3 -0.02 -0.01 0.09 -0.04 3.06 3.08 1iq6A1 PHE 32 HD2 -0.01 0.02 -0.11 -0.04 7.28 7.13 1iq6A1 PHE 32 HE2 -0.04 0.01 -0.12 -0.04 7.38 7.20 1iq6A1 PHE 32 HZ -0.05 0.06 -0.03 -0.04 7.32 7.25 1iq6A1 ASN 33 H 0.09 0.13 -0.43 -0.55 8.53 7.78 1iq6A1 ASN 33 HA -0.08 0.16 0.42 -0.75 4.76 4.50 1iq6A1 ASN 33 HB2 -0.04 0.06 0.06 -0.04 2.88 2.92 1iq6A1 ASN 33 HB3 -0.25 -0.06 0.07 -0.04 2.79 2.51 1iq6A1 ASN 33 HD21 -0.12 0.05 -0.00 -0.04 7.03 6.92 1iq6A1 ASN 33 HD22 -0.12 0.03 0.00 -0.04 7.74 7.61 1iq6A1 PRO 34 HA -0.09 0.06 0.47 -0.51 4.44 4.37 1iq6A1 PRO 34 HB2 -0.61 -0.01 0.04 -0.04 2.28 1.67 1iq6A1 PRO 34 HB3 -0.34 0.10 0.14 -0.04 2.02 1.88 1iq6A1 PRO 34 HG2 -1.39 0.01 0.04 -0.04 2.03 0.65 1iq6A1 PRO 34 HG3 -1.00 0.10 0.07 -0.04 2.03 1.17 1iq6A1 PRO 34 HD2 -0.28 0.06 0.25 -0.04 3.68 3.67 1iq6A1 PRO 34 HD3 -0.23 0.27 0.24 -0.04 3.65 3.89 1iq6A1 LEU 35 H -0.20 0.12 -0.38 -0.55 8.37 7.35 1iq6A1 LEU 35 HA 0.18 0.11 0.30 -0.75 4.35 4.19 1iq6A1 LEU 35 HB2 0.07 0.02 0.01 -0.04 1.64 1.71 1iq6A1 LEU 35 HB3 -0.46 -0.02 -0.04 -0.04 1.64 1.07 1iq6A1 LEU 35 HG -0.43 -0.02 -0.13 -0.04 1.64 1.02 1iq6A1 LEU 35 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1iq6A1 LEU 35 HD23 -0.47 0.01 -0.04 -0.04 0.89 0.34 1iq6A1 HIS 36 H -0.23 0.37 -0.39 -0.55 8.41 7.61 1iq6A1 HIS 36 HA -0.11 0.27 0.80 -0.75 4.63 4.85 1iq6A1 HIS 36 HB2 -0.19 0.11 0.00 -0.04 3.26 3.13 1iq6A1 HIS 36 HB3 -0.21 -0.07 0.09 -0.04 3.20 2.97 1iq6A1 HIS 36 HD2 -0.49 -0.02 -0.00 -0.04 6.97 6.41 1iq6A1 HIS 36 HE1 -0.34 0.01 -0.19 -0.04 7.75 7.19 1iq6A1 LEU 37 H 0.04 0.07 -0.17 -0.55 8.37 7.76 1iq6A1 LEU 37 HA 0.09 0.22 1.03 -0.75 4.35 4.94 1iq6A1 LEU 37 HB2 0.06 0.00 -0.06 -0.04 1.64 1.60 1iq6A1 LEU 37 HB3 0.08 -0.02 0.02 -0.04 1.64 1.69 1iq6A1 LEU 37 HG 0.14 0.01 -0.24 -0.04 1.64 1.51 1iq6A1 LEU 37 HD13 0.18 0.02 -0.13 -0.04 0.93 0.95 1iq6A1 LEU 37 HD23 0.15 0.04 -0.26 -0.04 0.89 0.79 1iq6A1 ASP 38 H 0.06 0.84 0.20 -0.55 8.40 8.95 1iq6A1 ASP 38 HA 0.07 0.29 1.09 -0.75 4.63 5.32 1iq6A1 ASP 38 HB2 0.03 0.04 0.05 -0.04 2.71 2.78 1iq6A1 ASP 38 HB3 0.12 -0.02 0.22 -0.04 2.70 2.98 1iq6A1 PRO 39 HA 0.07 0.11 0.39 -0.51 4.44 4.51 1iq6A1 PRO 39 HB2 0.04 -0.00 0.08 -0.04 2.28 2.36 1iq6A1 PRO 39 HB3 0.04 0.09 0.09 -0.04 2.02 2.20 1iq6A1 PRO 39 HG2 0.05 0.04 0.08 -0.04 2.03 2.16 1iq6A1 PRO 39 HG3 0.06 0.07 0.03 -0.04 2.03 2.14 1iq6A1 PRO 39 HD2 0.06 0.06 0.26 -0.04 3.68 4.01 1iq6A1 PRO 39 HD3 0.06 0.42 0.17 -0.04 3.65 4.26 1iq6A1 ALA 40 H 0.07 0.10 -0.15 -0.55 8.40 7.88 1iq6A1 ALA 40 HA 0.04 0.14 0.41 -0.75 4.34 4.17 1iq6A1 ALA 40 HB3 0.06 0.01 0.04 -0.04 1.41 1.47 1iq6A1 PHE 41 H 0.21 0.04 -0.25 -0.55 8.34 7.78 1iq6A1 PHE 41 HA 0.01 0.09 0.39 -0.75 4.62 4.35 1iq6A1 PHE 41 HB2 0.01 -0.03 0.05 -0.04 3.15 3.14 1iq6A1 PHE 41 HB3 0.01 0.13 0.03 -0.04 3.06 3.18 1iq6A1 PHE 41 HD2 -0.01 0.04 -0.26 -0.04 7.28 7.01 1iq6A1 PHE 41 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.24 1iq6A1 PHE 41 HZ 0.00 0.02 -0.05 -0.04 7.32 7.25 1iq6A1 ALA 42 H 0.18 0.63 -0.14 -0.55 8.40 8.52 1iq6A1 ALA 42 HA 0.03 -0.08 0.18 -0.75 4.34 3.70 1iq6A1 ALA 42 HB3 0.11 0.03 -0.31 -0.04 1.41 1.20 1iq6A1 ALA 43 H 0.00 0.32 -0.55 -0.55 8.40 7.63 1iq6A1 ALA 43 HA -0.01 0.17 0.47 -0.75 4.34 4.22 1iq6A1 ALA 43 HB3 -0.01 0.03 0.13 -0.04 1.41 1.51 1iq6A1 THR 44 H -0.18 0.53 -0.38 -0.55 8.28 7.69 1iq6A1 THR 44 HA -0.09 0.12 0.68 -0.75 4.39 4.35 1iq6A1 THR 44 HB -0.14 -0.08 0.15 -0.04 4.32 4.22 1iq6A1 THR 44 HG23 -0.08 0.02 0.02 -0.04 1.22 1.14 1iq6A1 THR 45 H -0.11 0.45 -0.32 -0.55 8.28 7.75 1iq6A1 THR 45 HA -0.09 0.20 0.91 -0.75 4.39 4.65 1iq6A1 THR 45 HB 0.08 -0.11 0.14 -0.04 4.32 4.39 1iq6A1 THR 45 HG23 -0.26 0.04 -0.12 -0.04 1.22 0.84 1iq6A1 ALA 46 H -0.11 0.13 0.15 -0.55 8.40 8.02 1iq6A1 ALA 46 HA -0.09 0.15 0.40 -0.75 4.34 4.05 1iq6A1 ALA 46 HB3 -0.24 0.01 0.10 -0.04 1.41 1.23 1iq6A1 PHE 47 H 0.04 -0.02 -0.31 -0.55 8.34 7.50 1iq6A1 PHE 47 HA 0.18 0.09 0.49 -0.75 4.62 4.62 1iq6A1 PHE 47 HB2 0.08 0.01 -0.01 -0.04 3.15 3.19 1iq6A1 PHE 47 HB3 0.23 0.11 0.05 -0.04 3.06 3.41 1iq6A1 PHE 47 HD2 0.00 0.00 0.00 -0.04 7.28 7.25 1iq6A1 PHE 47 HE2 -0.03 0.00 -0.02 -0.04 7.38 7.30 1iq6A1 PHE 47 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 1iq6A1 GLU 48 H 0.11 0.27 -0.39 -0.55 8.60 8.04 1iq6A1 GLU 48 HA 0.02 0.14 0.32 -0.75 4.29 4.02 1iq6A1 GLU 48 HB2 -0.03 0.13 0.03 -0.04 2.09 2.18 1iq6A1 GLU 48 HB3 -0.02 -0.08 0.03 -0.04 1.99 1.87 1iq6A1 GLU 48 HG2 -0.01 0.09 -0.07 -0.04 2.34 2.31 1iq6A1 GLU 48 HG3 0.02 0.14 -0.51 -0.04 2.34 1.95 1iq6A1 ARG 49 H 0.24 0.48 -0.72 -0.55 8.46 7.91 1iq6A1 ARG 49 HA 0.07 0.14 0.66 -0.75 4.34 4.46 1iq6A1 ARG 49 HB2 -0.09 -0.00 -0.03 -0.04 1.90 1.74 1iq6A1 ARG 49 HB3 0.06 0.01 0.05 -0.04 1.80 1.88 1iq6A1 ARG 49 HG2 -0.02 0.03 -0.03 -0.04 1.67 1.61 1iq6A1 ARG 49 HG3 -0.10 -0.02 -0.42 -0.04 1.67 1.09 1iq6A1 ARG 49 HD2 -0.07 -0.01 -0.02 -0.04 3.22 3.08 1iq6A1 ARG 49 HD3 -0.10 -0.03 -0.04 -0.04 3.22 3.00 1iq6A1 PRO 50 HA 0.07 0.38 0.51 -0.51 4.44 4.89 1iq6A1 PRO 50 HB2 0.10 -0.07 -0.06 -0.04 2.28 2.21 1iq6A1 PRO 50 HB3 0.08 0.06 -0.35 -0.04 2.02 1.78 1iq6A1 PRO 50 HG2 0.08 -0.01 -0.21 -0.04 2.03 1.85 1iq6A1 PRO 50 HG3 0.10 0.04 -0.44 -0.04 2.03 1.69 1iq6A1 PRO 50 HD2 0.09 0.10 0.13 -0.04 3.68 3.96 1iq6A1 PRO 50 HD3 0.08 0.15 0.15 -0.04 3.65 3.99 1iq6A1 ILE 51 H -0.04 0.38 0.28 -0.55 8.25 8.32 1iq6A1 ILE 51 HA -0.02 0.12 1.09 -0.75 4.18 4.61 1iq6A1 ILE 51 HB -0.28 -0.03 0.07 -0.04 1.89 1.61 1iq6A1 ILE 51 HG12 -0.38 0.02 -0.02 -0.04 1.49 1.07 1iq6A1 ILE 51 HG13 -0.09 -0.03 -0.30 -0.04 1.21 0.75 1iq6A1 ILE 51 HG23 -0.40 0.03 -0.16 -0.04 0.93 0.36 1iq6A1 ILE 51 HD13 -0.80 -0.02 -0.06 -0.04 0.88 -0.04 1iq6A1 VAL 52 H -0.07 0.75 0.28 -0.55 8.24 8.65 1iq6A1 VAL 52 HA -0.06 0.06 0.56 -0.75 4.13 3.94 1iq6A1 VAL 52 HB -0.06 -0.00 0.03 -0.04 2.12 2.04 1iq6A1 VAL 52 HG13 -0.25 0.03 -0.10 -0.04 0.97 0.60 1iq6A1 VAL 52 HG23 0.07 0.02 -0.16 -0.04 0.95 0.84 1iq6A1 HIS 53 H -0.11 0.13 0.16 -0.55 8.41 8.04 1iq6A1 HIS 53 HA -0.66 0.11 0.40 -0.75 4.63 3.72 1iq6A1 HIS 53 HB2 -0.59 -0.11 0.11 -0.04 3.26 2.64 1iq6A1 HIS 53 HB3 -0.24 -0.06 0.03 -0.04 3.20 2.89 1iq6A1 HIS 53 HD2 -0.11 -0.02 0.03 -0.04 6.97 6.83 1iq6A1 HIS 53 HE1 -0.04 0.09 0.01 -0.04 7.75 7.76 1iq6A1 GLY 54 H -0.31 0.20 0.19 -0.55 8.43 7.97 1iq6A1 GLY 54 HA2 -0.14 0.14 0.39 -0.51 4.01 3.88 1iq6A1 GLY 54 HA3 -0.72 0.11 0.33 -0.51 4.01 3.22 1iq6A1 MET 55 H -0.17 0.10 -0.21 -0.55 8.47 7.64 1iq6A1 MET 55 HA 0.03 0.12 0.42 -0.75 4.52 4.33 1iq6A1 MET 55 HB2 0.16 -0.01 -0.01 -0.04 2.15 2.25 1iq6A1 MET 55 HB3 0.16 0.07 -0.02 -0.04 2.03 2.20 1iq6A1 MET 55 HG2 -0.01 -0.07 -0.03 -0.04 2.63 2.48 1iq6A1 MET 55 HG3 0.07 0.09 -0.02 -0.04 2.56 2.66 1iq6A1 MET 55 HE3 0.06 0.02 -0.05 -0.04 2.10 2.08 1iq6A1 LEU 56 H -0.60 0.20 -0.46 -0.55 8.37 6.97 1iq6A1 LEU 56 HA -1.23 0.12 0.49 -0.75 4.35 2.98 1iq6A1 LEU 56 HB2 -1.83 -0.03 0.05 -0.04 1.64 -0.21 1iq6A1 LEU 56 HB3 -0.80 0.12 0.06 -0.04 1.64 0.98 1iq6A1 LEU 56 HG -1.84 0.02 -0.24 -0.04 1.64 -0.46 1iq6A1 LEU 56 HD13 -0.81 0.00 0.00 -0.04 0.93 0.09 1iq6A1 LEU 56 HD23 -0.77 -0.01 -0.08 -0.04 0.89 -0.02 1iq6A1 LEU 57 H -0.32 0.42 -0.20 -0.55 8.37 7.72 1iq6A1 LEU 57 HA -0.02 0.03 0.32 -0.75 4.35 3.92 1iq6A1 LEU 57 HB2 -0.06 0.19 0.12 -0.04 1.64 1.85 1iq6A1 LEU 57 HB3 -0.08 -0.04 -0.06 -0.04 1.64 1.43 1iq6A1 LEU 57 HG -0.13 0.11 -0.11 -0.04 1.64 1.47 1iq6A1 LEU 57 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1iq6A1 LEU 57 HD23 0.07 -0.02 -0.08 -0.04 0.89 0.82 1iq6A1 ALA 58 H -0.14 0.49 -0.18 -0.55 8.40 8.03 1iq6A1 ALA 58 HA -0.75 0.04 0.27 -0.75 4.34 3.14 1iq6A1 ALA 58 HB3 0.03 0.02 -0.02 -0.04 1.41 1.40 1iq6A1 SER 59 H -0.21 0.32 -0.68 -0.55 8.46 7.35 1iq6A1 SER 59 HA 0.01 0.02 0.34 -0.75 4.49 4.10 1iq6A1 SER 59 HB2 0.00 -0.05 0.05 -0.04 3.95 3.91 1iq6A1 SER 59 HB3 -0.14 0.12 0.14 -0.04 3.93 4.01 1iq6A1 LEU 60 H -0.14 0.50 -0.46 -0.55 8.37 7.72 1iq6A1 LEU 60 HA 0.04 0.01 0.32 -0.75 4.35 3.96 1iq6A1 LEU 60 HB2 -0.18 0.16 0.00 -0.04 1.64 1.58 1iq6A1 LEU 60 HB3 -0.00 -0.06 -0.04 -0.04 1.64 1.50 1iq6A1 LEU 60 HG 0.13 0.13 0.03 -0.04 1.64 1.89 1iq6A1 LEU 60 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.79 1iq6A1 LEU 60 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 1iq6A1 PHE 61 H -0.17 0.52 -0.42 -0.55 8.34 7.72 1iq6A1 PHE 61 HA 0.04 0.03 0.34 -0.75 4.62 4.27 1iq6A1 PHE 61 HB2 0.14 0.17 0.02 -0.04 3.15 3.43 1iq6A1 PHE 61 HB3 0.11 -0.03 -0.06 -0.04 3.06 3.03 1iq6A1 PHE 61 HD2 0.03 -0.01 -0.14 -0.04 7.28 7.12 1iq6A1 PHE 61 HE2 -0.04 0.06 -0.23 -0.04 7.38 7.13 1iq6A1 PHE 61 HZ -0.07 0.00 -0.52 -0.04 7.32 6.69 1iq6A1 SER 62 H 0.20 0.37 -0.29 -0.55 8.46 8.19 1iq6A1 SER 62 HA 0.15 0.03 0.36 -0.75 4.49 4.28 1iq6A1 SER 62 HB2 0.25 -0.02 0.08 -0.04 3.95 4.22 1iq6A1 SER 62 HB3 0.13 0.11 0.04 -0.04 3.93 4.17 1iq6A1 GLY 63 H 0.09 0.28 -0.29 -0.55 8.43 7.96 1iq6A1 GLY 63 HA2 0.04 0.04 0.31 -0.51 4.01 3.90 1iq6A1 GLY 63 HA3 0.05 0.04 0.21 -0.51 4.01 3.80 1iq6A1 LEU 64 H 0.09 0.49 -0.24 -0.55 8.37 8.17 1iq6A1 LEU 64 HA 0.03 0.03 0.35 -0.75 4.35 4.02 1iq6A1 LEU 64 HB2 0.12 0.06 0.07 -0.04 1.64 1.85 1iq6A1 LEU 64 HB3 0.05 -0.01 -0.09 -0.04 1.64 1.54 1iq6A1 LEU 64 HG 0.09 0.05 -0.13 -0.04 1.64 1.61 1iq6A1 LEU 64 HD13 0.18 -0.01 -0.33 -0.04 0.93 0.72 1iq6A1 LEU 64 HD23 0.05 -0.03 -0.35 -0.04 0.89 0.52 1iq6A1 LEU 65 H 0.01 0.64 -0.12 -0.55 8.37 8.34 1iq6A1 LEU 65 HA -0.06 0.38 0.27 -0.75 4.35 4.18 1iq6A1 LEU 65 HB2 -0.22 0.01 0.02 -0.04 1.64 1.41 1iq6A1 LEU 65 HB3 -0.23 -0.05 -0.08 -0.04 1.64 1.24 1iq6A1 LEU 65 HG -0.06 0.06 0.04 -0.04 1.64 1.64 1iq6A1 LEU 65 HD13 -0.40 -0.04 -0.14 -0.04 0.93 0.31 1iq6A1 LEU 65 HD23 -0.12 0.05 -0.02 -0.04 0.89 0.76 1iq6A1 GLY 66 H -0.02 0.62 -0.24 -0.55 8.43 8.25 1iq6A1 GLY 66 HA2 -0.03 0.14 0.29 -0.51 4.01 3.90 1iq6A1 GLY 66 HA3 -0.00 0.04 0.19 -0.51 4.01 3.72 1iq6A1 GLN 67 H 0.00 0.33 -0.34 -0.55 8.47 7.92 1iq6A1 GLN 67 HA 0.00 0.15 0.99 -0.75 4.36 4.74 1iq6A1 GLN 67 HB2 0.01 0.24 0.06 -0.04 2.15 2.43 1iq6A1 GLN 67 HB3 0.01 -0.05 0.07 -0.04 2.02 2.00 1iq6A1 GLN 67 HG2 0.01 -0.05 -0.31 -0.04 2.40 2.02 1iq6A1 GLN 67 HG3 0.01 -0.06 -0.05 -0.04 2.39 2.26 1iq6A1 GLN 67 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 1iq6A1 GLN 67 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 1iq6A1 GLN 68 H -0.00 0.33 -0.14 -0.55 8.47 8.12 1iq6A1 GLN 68 HA -0.00 0.20 1.01 -0.75 4.36 4.82 1iq6A1 GLN 68 HB2 0.01 0.06 0.19 -0.04 2.15 2.37 1iq6A1 GLN 68 HB3 0.00 -0.03 0.01 -0.04 2.02 1.96 1iq6A1 GLN 68 HG2 0.00 0.08 -0.09 -0.04 2.40 2.36 1iq6A1 GLN 68 HG3 0.01 -0.03 -0.24 -0.04 2.39 2.09 1iq6A1 GLN 68 HE21 0.02 0.30 0.01 -0.04 6.97 7.25 1iq6A1 GLN 68 HE22 0.02 -0.05 -0.12 -0.04 7.69 7.49 1iq6A1 LEU 69 H -0.01 0.49 0.11 -0.55 8.37 8.41 1iq6A1 LEU 69 HA -0.02 0.21 0.73 -0.75 4.35 4.52 1iq6A1 LEU 69 HB2 -0.01 -0.06 -0.05 -0.04 1.64 1.48 1iq6A1 LEU 69 HB3 -0.02 -0.01 -0.16 -0.04 1.64 1.41 1iq6A1 LEU 69 HG -0.01 -0.03 -0.41 -0.04 1.64 1.15 1iq6A1 LEU 69 HD13 -0.01 -0.01 -0.37 -0.04 0.93 0.50 1iq6A1 LEU 69 HD23 -0.01 0.04 -0.05 -0.04 0.89 0.83 1iq6A1 PRO 70 HA -0.02 0.01 0.30 -0.51 4.44 4.22 1iq6A1 PRO 70 HB2 -0.03 0.14 -0.09 -0.04 2.28 2.25 1iq6A1 PRO 70 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.96 1iq6A1 PRO 70 HG2 -0.05 0.03 -0.09 -0.04 2.03 1.88 1iq6A1 PRO 70 HG3 -0.04 -0.04 -0.08 -0.04 2.03 1.82 1iq6A1 PRO 70 HD2 -0.08 0.13 0.21 -0.04 3.68 3.90 1iq6A1 PRO 70 HD3 -0.07 0.09 0.23 -0.04 3.65 3.85 1iq6A1 GLY 71 H -0.03 0.56 -0.26 -0.55 8.43 8.14 1iq6A1 GLY 71 HA2 -0.01 -0.16 -0.49 -0.51 4.01 2.83 1iq6A1 GLY 71 HA3 -0.01 0.20 0.37 -0.51 4.01 4.06 1iq6A1 LYS 72 H -0.01 0.07 0.05 -0.55 8.42 7.98 1iq6A1 LYS 72 HA -0.00 0.07 0.44 -0.75 4.32 4.07 1iq6A1 LYS 72 HB2 0.00 -0.04 0.07 -0.04 1.87 1.86 1iq6A1 LYS 72 HB3 -0.00 0.03 0.18 -0.04 1.79 1.95 1iq6A1 LYS 72 HG2 -0.00 0.01 0.10 -0.04 1.46 1.53 1iq6A1 LYS 72 HG3 -0.00 -0.00 -0.04 -0.04 1.46 1.37 1iq6A1 LYS 72 HD2 0.00 0.00 0.04 -0.04 1.69 1.70 1iq6A1 LYS 72 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 1iq6A1 LYS 72 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1iq6A1 LYS 72 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 1iq6A1 GLY 73 H -0.00 0.13 0.18 -0.55 8.43 8.19 1iq6A1 GLY 73 HA2 -0.00 -0.05 0.35 -0.51 4.01 3.80 1iq6A1 GLY 73 HA3 -0.00 0.09 0.69 -0.51 4.01 4.28 1iq6A1 SER 74 H -0.02 0.48 -0.25 -0.55 8.46 8.12 1iq6A1 SER 74 HA -0.02 0.21 0.33 -0.75 4.49 4.26 1iq6A1 SER 74 HB2 -0.06 0.00 -0.08 -0.04 3.95 3.77 1iq6A1 SER 74 HB3 -0.08 -0.12 -0.11 -0.04 3.93 3.58 1iq6A1 ILE 75 H -0.02 0.48 0.24 -0.55 8.25 8.40 1iq6A1 ILE 75 HA 0.03 0.11 0.88 -0.75 4.18 4.44 1iq6A1 ILE 75 HB 0.02 -0.05 0.11 -0.04 1.89 1.93 1iq6A1 ILE 75 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.35 1iq6A1 ILE 75 HG13 0.01 0.18 -0.56 -0.04 1.21 0.79 1iq6A1 ILE 75 HG23 0.05 0.03 -0.09 -0.04 0.93 0.88 1iq6A1 ILE 75 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.80 1iq6A1 TYR 76 H 0.16 0.13 0.10 -0.55 8.29 8.13 1iq6A1 TYR 76 HA 0.01 0.06 0.55 -0.75 4.56 4.42 1iq6A1 TYR 76 HB2 0.02 -0.01 0.12 -0.04 3.06 3.15 1iq6A1 TYR 76 HB3 0.02 0.03 -0.14 -0.04 2.98 2.84 1iq6A1 TYR 76 HD2 0.02 0.02 0.02 -0.04 7.15 7.16 1iq6A1 TYR 76 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.78 1iq6A1 LEU 77 H 0.20 0.51 0.53 -0.55 8.37 9.07 1iq6A1 LEU 77 HA 0.07 0.17 0.89 -0.75 4.35 4.73 1iq6A1 LEU 77 HB2 0.05 0.03 -0.06 -0.04 1.64 1.63 1iq6A1 LEU 77 HB3 0.04 -0.05 -0.01 -0.04 1.64 1.58 1iq6A1 LEU 77 HG 0.04 0.01 -0.17 -0.04 1.64 1.49 1iq6A1 LEU 77 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.70 1iq6A1 LEU 77 HD23 0.03 0.03 -0.05 -0.04 0.89 0.87 1iq6A1 GLY 78 H 0.18 0.40 0.45 -0.55 8.43 8.91 1iq6A1 GLY 78 HA2 0.01 0.14 0.60 -0.51 4.01 4.25 1iq6A1 GLY 78 HA3 0.03 0.03 0.33 -0.51 4.01 3.89 1iq6A1 GLN 79 H -0.02 0.28 0.15 -0.55 8.47 8.34 1iq6A1 GLN 79 HA 0.05 0.27 0.87 -0.75 4.36 4.81 1iq6A1 GLN 79 HB2 -0.03 0.03 -0.10 -0.04 2.15 2.02 1iq6A1 GLN 79 HB3 -0.15 -0.03 0.01 -0.04 2.02 1.80 1iq6A1 GLN 79 HG2 0.07 -0.05 -0.14 -0.04 2.40 2.24 1iq6A1 GLN 79 HG3 0.04 0.02 -0.41 -0.04 2.39 2.00 1iq6A1 GLN 79 HE21 -0.20 -0.12 -0.25 -0.04 6.97 6.36 1iq6A1 GLN 79 HE22 -0.01 0.41 -0.04 -0.04 7.69 8.02 1iq6A1 SER 80 H -0.02 0.58 0.37 -0.55 8.46 8.84 1iq6A1 SER 80 HA -0.03 0.17 0.95 -0.75 4.49 4.83 1iq6A1 SER 80 HB2 -0.04 0.04 0.10 -0.04 3.95 4.01 1iq6A1 SER 80 HB3 -0.03 0.03 0.08 -0.04 3.93 3.97 1iq6A1 LEU 81 H -0.08 0.23 0.19 -0.55 8.37 8.16 1iq6A1 LEU 81 HA -0.17 0.29 0.98 -0.75 4.35 4.69 1iq6A1 LEU 81 HB2 -0.19 -0.02 0.03 -0.04 1.64 1.42 1iq6A1 LEU 81 HB3 -0.70 -0.02 -0.10 -0.04 1.64 0.78 1iq6A1 LEU 81 HG -0.00 -0.04 -0.70 -0.04 1.64 0.86 1iq6A1 LEU 81 HD13 0.11 -0.01 -0.14 -0.04 0.93 0.85 1iq6A1 LEU 81 HD23 0.15 0.04 -0.13 -0.04 0.89 0.91 1iq6A1 SER 82 H -0.28 0.60 0.34 -0.55 8.46 8.57 1iq6A1 SER 82 HA -0.18 0.14 0.92 -0.75 4.49 4.61 1iq6A1 SER 82 HB2 -0.11 0.01 0.17 -0.04 3.95 3.97 1iq6A1 SER 82 HB3 -0.07 0.04 -0.02 -0.04 3.93 3.84 1iq6A1 PHE 83 H -0.00 0.20 0.11 -0.55 8.34 8.09 1iq6A1 PHE 83 HA -0.01 0.17 0.94 -0.75 4.62 4.97 1iq6A1 PHE 83 HB2 0.00 0.01 0.17 -0.04 3.15 3.29 1iq6A1 PHE 83 HB3 -0.01 0.04 0.05 -0.04 3.06 3.10 1iq6A1 PHE 83 HD2 -0.02 0.07 0.02 -0.04 7.28 7.31 1iq6A1 PHE 83 HE2 -0.03 0.11 -0.12 -0.04 7.38 7.30 1iq6A1 PHE 83 HZ -0.01 0.01 -0.18 -0.04 7.32 7.09 1iq6A1 LYS 84 H 0.06 0.69 0.33 -0.55 8.42 8.95 1iq6A1 LYS 84 HA 0.06 0.14 0.87 -0.75 4.32 4.63 1iq6A1 LYS 84 HB2 0.02 0.20 0.14 -0.04 1.87 2.18 1iq6A1 LYS 84 HB3 0.03 -0.05 0.02 -0.04 1.79 1.75 1iq6A1 LYS 84 HG2 -0.02 0.03 -0.25 -0.04 1.46 1.18 1iq6A1 LYS 84 HG3 -0.01 -0.01 -0.15 -0.04 1.46 1.24 1iq6A1 LYS 84 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 1iq6A1 LYS 84 HD3 0.01 0.01 -0.33 -0.04 1.68 1.33 1iq6A1 LYS 84 HE2 -0.04 -0.04 -0.13 -0.04 2.99 2.74 1iq6A1 LYS 84 HE3 -0.02 0.00 -0.09 -0.04 2.99 2.84 1iq6A1 LEU 85 H 0.05 0.30 0.36 -0.55 8.37 8.53 1iq6A1 LEU 85 HA 0.05 0.24 0.96 -0.75 4.35 4.85 1iq6A1 LEU 85 HB2 0.03 -0.11 -0.05 -0.04 1.64 1.47 1iq6A1 LEU 85 HB3 0.04 0.07 0.05 -0.04 1.64 1.75 1iq6A1 LEU 85 HG 0.04 0.02 -0.31 -0.04 1.64 1.35 1iq6A1 LEU 85 HD13 0.05 -0.04 -0.29 -0.04 0.93 0.61 1iq6A1 LEU 85 HD23 0.05 0.04 -0.02 -0.04 0.89 0.92 1iq6A1 PRO 86 HA -0.12 0.07 0.57 -0.51 4.44 4.45 1iq6A1 PRO 86 HB2 -0.44 0.04 -0.06 -0.04 2.28 1.78 1iq6A1 PRO 86 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 1iq6A1 PRO 86 HG2 -0.20 0.00 0.07 -0.04 2.03 1.86 1iq6A1 PRO 86 HG3 0.15 0.07 0.05 -0.04 2.03 2.26 1iq6A1 PRO 86 HD2 0.04 0.09 0.23 -0.04 3.68 4.00 1iq6A1 PRO 86 HD3 0.10 0.17 0.15 -0.04 3.65 4.03 1iq6A1 VAL 87 H -0.20 0.21 0.17 -0.55 8.24 7.87 1iq6A1 VAL 87 HA -0.11 0.14 0.86 -0.75 4.13 4.26 1iq6A1 VAL 87 HB -0.05 -0.06 0.11 -0.04 2.12 2.09 1iq6A1 VAL 87 HG13 0.05 0.01 -0.17 -0.04 0.97 0.81 1iq6A1 VAL 87 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.77 1iq6A1 PHE 88 H 0.03 0.14 0.08 -0.55 8.34 8.04 1iq6A1 PHE 88 HA 0.03 0.19 0.77 -0.75 4.62 4.85 1iq6A1 PHE 88 HB2 0.05 -0.09 0.07 -0.04 3.15 3.14 1iq6A1 PHE 88 HB3 0.04 0.16 0.01 -0.04 3.06 3.23 1iq6A1 PHE 88 HD2 0.06 0.05 -0.11 -0.04 7.28 7.24 1iq6A1 PHE 88 HE2 0.13 0.05 0.02 -0.04 7.38 7.55 1iq6A1 PHE 88 HZ 0.13 0.02 0.03 -0.04 7.32 7.46 1iq6A1 VAL 89 H 0.17 0.60 0.19 -0.55 8.24 8.65 1iq6A1 VAL 89 HA 0.11 0.03 0.39 -0.75 4.13 3.91 1iq6A1 VAL 89 HB 0.11 0.03 0.01 -0.04 2.12 2.24 1iq6A1 VAL 89 HG13 0.09 -0.01 -0.22 -0.04 0.97 0.80 1iq6A1 VAL 89 HG23 0.09 0.03 -0.33 -0.04 0.95 0.70 1iq6A1 GLY 90 H 0.11 0.55 0.26 -0.55 8.43 8.80 1iq6A1 GLY 90 HA2 0.06 -0.09 0.28 -0.51 4.01 3.75 1iq6A1 GLY 90 HA3 0.07 0.16 0.72 -0.51 4.01 4.45 1iq6A1 ASP 91 H 0.11 0.52 -0.13 -0.55 8.40 8.36 1iq6A1 ASP 91 HA 0.06 0.11 0.81 -0.75 4.63 4.86 1iq6A1 ASP 91 HB2 0.14 0.15 0.14 -0.04 2.71 3.10 1iq6A1 ASP 91 HB3 0.10 -0.03 0.09 -0.04 2.70 2.83 1iq6A1 GLU 92 H 0.04 0.11 0.19 -0.55 8.60 8.39 1iq6A1 GLU 92 HA -0.02 0.15 0.68 -0.75 4.29 4.35 1iq6A1 GLU 92 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.02 1iq6A1 GLU 92 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 1iq6A1 GLU 92 HG2 -0.00 0.09 -0.22 -0.04 2.34 2.17 1iq6A1 GLU 92 HG3 -0.04 -0.10 -0.15 -0.04 2.34 2.01 1iq6A1 VAL 93 H -0.03 0.45 0.36 -0.55 8.24 8.47 1iq6A1 VAL 93 HA 0.06 0.24 0.82 -0.75 4.13 4.50 1iq6A1 VAL 93 HB 0.06 0.06 0.09 -0.04 2.12 2.29 1iq6A1 VAL 93 HG13 0.06 -0.02 -0.18 -0.04 0.97 0.79 1iq6A1 VAL 93 HG23 0.00 0.02 -0.07 -0.04 0.95 0.86 1iq6A1 THR 94 H 0.14 0.53 0.31 -0.55 8.28 8.70 1iq6A1 THR 94 HA 0.06 0.24 1.18 -0.75 4.39 5.12 1iq6A1 THR 94 HB 0.20 -0.05 0.14 -0.04 4.32 4.57 1iq6A1 THR 94 HG23 0.09 0.01 -0.13 -0.04 1.22 1.15 1iq6A1 ALA 95 H 0.08 0.65 0.39 -0.55 8.40 8.97 1iq6A1 ALA 95 HA 0.17 0.31 1.11 -0.75 4.34 5.18 1iq6A1 ALA 95 HB3 0.10 -0.02 -0.00 -0.04 1.41 1.44 1iq6A1 GLU 96 H 0.23 0.61 0.41 -0.55 8.60 9.31 1iq6A1 GLU 96 HA 0.11 0.28 1.09 -0.75 4.29 5.01 1iq6A1 GLU 96 HB2 0.18 -0.02 -0.18 -0.04 2.09 2.03 1iq6A1 GLU 96 HB3 0.24 -0.06 0.02 -0.04 1.99 2.15 1iq6A1 GLU 96 HG2 0.07 0.02 -0.28 -0.04 2.34 2.11 1iq6A1 GLU 96 HG3 0.07 0.07 0.02 -0.04 2.34 2.45 1iq6A1 VAL 97 H 0.04 0.63 0.44 -0.55 8.24 8.80 1iq6A1 VAL 97 HA -0.08 0.42 1.14 -0.75 4.13 4.86 1iq6A1 VAL 97 HB -0.07 -0.00 -0.01 -0.04 2.12 2.00 1iq6A1 VAL 97 HG13 -0.05 -0.02 -0.12 -0.04 0.97 0.73 1iq6A1 VAL 97 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.91 1iq6A1 GLU 98 H -0.05 0.42 0.30 -0.55 8.60 8.72 1iq6A1 GLU 98 HA -0.01 0.35 0.99 -0.75 4.29 4.87 1iq6A1 GLU 98 HB2 0.01 0.01 -0.13 -0.04 2.09 1.94 1iq6A1 GLU 98 HB3 -0.01 -0.10 0.09 -0.04 1.99 1.92 1iq6A1 GLU 98 HG2 -0.01 0.04 -0.32 -0.04 2.34 2.01 1iq6A1 GLU 98 HG3 -0.00 0.15 -0.14 -0.04 2.34 2.31 1iq6A1 VAL 99 H -0.02 0.71 0.22 -0.55 8.24 8.61 1iq6A1 VAL 99 HA -0.03 0.10 0.62 -0.75 4.13 4.07 1iq6A1 VAL 99 HB -0.01 -0.02 0.17 -0.04 2.12 2.21 1iq6A1 VAL 99 HG13 -0.02 -0.02 -0.27 -0.04 0.97 0.62 1iq6A1 VAL 99 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.88 1iq6A1 THR 100 H -0.03 0.64 0.54 -0.55 8.28 8.88 1iq6A1 THR 100 HA -0.01 0.18 1.05 -0.75 4.39 4.85 1iq6A1 THR 100 HB -0.02 -0.02 0.09 -0.04 4.32 4.34 1iq6A1 THR 100 HG23 -0.02 0.03 -0.05 -0.04 1.22 1.14 1iq6A1 ALA 101 H -0.02 0.32 0.31 -0.55 8.40 8.47 1iq6A1 ALA 101 HA -0.01 0.11 0.53 -0.75 4.34 4.21 1iq6A1 ALA 101 HB3 -0.01 0.04 -0.05 -0.04 1.41 1.34 1iq6A1 LEU 102 H -0.01 0.28 0.17 -0.55 8.37 8.26 1iq6A1 LEU 102 HA -0.01 0.21 1.05 -0.75 4.35 4.84 1iq6A1 LEU 102 HB2 -0.01 -0.05 0.11 -0.04 1.64 1.66 1iq6A1 LEU 102 HB3 -0.01 0.19 0.03 -0.04 1.64 1.81 1iq6A1 LEU 102 HG -0.01 -0.18 -0.34 -0.04 1.64 1.06 1iq6A1 LEU 102 HD13 -0.01 0.05 -0.08 -0.04 0.93 0.85 1iq6A1 LEU 102 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 1iq6A1 ARG 103 H -0.01 0.67 0.34 -0.55 8.46 8.91 1iq6A1 ARG 103 HA -0.01 -0.02 0.56 -0.75 4.34 4.12 1iq6A1 ARG 103 HB2 -0.00 0.01 0.12 -0.04 1.90 1.98 1iq6A1 ARG 103 HB3 -0.00 0.19 0.24 -0.04 1.80 2.18 1iq6A1 ARG 103 HG2 -0.00 -0.28 0.01 -0.04 1.67 1.36 1iq6A1 ARG 103 HG3 -0.00 0.01 0.10 -0.04 1.67 1.73 1iq6A1 ARG 103 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 1iq6A1 ARG 103 HD3 -0.00 0.00 -0.06 -0.04 3.22 3.12 1iq6A1 GLU 104 H -0.00 0.06 0.25 -0.55 8.60 8.36 1iq6A1 GLU 104 HA -0.00 0.25 0.59 -0.75 4.29 4.37 1iq6A1 GLU 104 HB2 -0.00 0.03 0.15 -0.04 2.09 2.23 1iq6A1 GLU 104 HB3 -0.00 -0.07 0.13 -0.04 1.99 2.01 1iq6A1 GLU 104 HG2 -0.00 -0.00 -0.05 -0.04 2.34 2.24 1iq6A1 GLU 104 HG3 -0.00 0.07 0.11 -0.04 2.34 2.48 1iq6A1 ASP 105 H -0.00 -0.02 -0.03 -0.55 8.40 7.80 1iq6A1 ASP 105 HA -0.00 0.28 0.89 -0.75 4.63 5.05 1iq6A1 ASP 105 HB2 -0.00 0.03 0.15 -0.04 2.71 2.84 1iq6A1 ASP 105 HB3 -0.00 -0.01 0.00 -0.04 2.70 2.65 1iq6A1 LYS 106 H -0.00 0.24 -0.25 -0.55 8.42 7.85 1iq6A1 LYS 106 HA -0.00 0.22 0.66 -0.75 4.32 4.44 1iq6A1 LYS 106 HB2 -0.00 -0.12 -0.06 -0.04 1.87 1.65 1iq6A1 LYS 106 HB3 -0.00 0.06 -0.05 -0.04 1.79 1.75 1iq6A1 LYS 106 HG2 -0.00 -0.08 -0.58 -0.04 1.46 0.75 1iq6A1 LYS 106 HG3 0.00 -0.04 -0.11 -0.04 1.46 1.27 1iq6A1 LYS 106 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 1iq6A1 LYS 106 HD3 -0.00 0.23 0.21 -0.04 1.68 2.08 1iq6A1 LYS 106 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.87 1iq6A1 LYS 106 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1iq6A1 PRO 107 HA -0.01 0.15 0.53 -0.51 4.44 4.60 1iq6A1 PRO 107 HB2 -0.00 0.03 0.23 -0.04 2.28 2.49 1iq6A1 PRO 107 HB3 -0.00 0.06 0.10 -0.04 2.02 2.13 1iq6A1 PRO 107 HG2 -0.00 -0.01 0.12 -0.04 2.03 2.11 1iq6A1 PRO 107 HG3 -0.00 0.07 0.09 -0.04 2.03 2.14 1iq6A1 PRO 107 HD2 -0.00 0.07 0.16 -0.04 3.68 3.87 1iq6A1 PRO 107 HD3 -0.00 0.16 0.11 -0.04 3.65 3.87 1iq6A1 ILE 108 H -0.01 0.64 0.15 -0.55 8.25 8.49 1iq6A1 ILE 108 HA -0.01 0.32 1.12 -0.75 4.18 4.86 1iq6A1 ILE 108 HB -0.00 -0.09 -0.02 -0.04 1.89 1.74 1iq6A1 ILE 108 HG12 0.00 0.10 -0.17 -0.04 1.49 1.38 1iq6A1 ILE 108 HG13 -0.00 -0.12 -0.65 -0.04 1.21 0.39 1iq6A1 ILE 108 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.72 1iq6A1 ILE 108 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.71 1iq6A1 ALA 109 H -0.02 0.65 0.38 -0.55 8.40 8.86 1iq6A1 ALA 109 HA -0.02 0.23 1.16 -0.75 4.34 4.96 1iq6A1 ALA 109 HB3 -0.03 0.00 -0.01 -0.04 1.41 1.34 1iq6A1 THR 110 H -0.02 0.64 0.39 -0.55 8.28 8.74 1iq6A1 THR 110 HA -0.02 0.34 1.16 -0.75 4.39 5.11 1iq6A1 THR 110 HB -0.02 -0.09 0.12 -0.04 4.32 4.29 1iq6A1 THR 110 HG23 -0.03 0.00 -0.10 -0.04 1.22 1.06 1iq6A1 LEU 111 H -0.05 0.71 0.41 -0.55 8.37 8.89 1iq6A1 LEU 111 HA -0.05 0.18 1.13 -0.75 4.35 4.86 1iq6A1 LEU 111 HB2 -0.09 -0.06 -0.01 -0.04 1.64 1.44 1iq6A1 LEU 111 HB3 -0.07 -0.00 -0.10 -0.04 1.64 1.42 1iq6A1 LEU 111 HG -0.04 -0.01 -0.33 -0.04 1.64 1.22 1iq6A1 LEU 111 HD13 -0.06 -0.02 -0.33 -0.04 0.93 0.47 1iq6A1 LEU 111 HD23 -0.05 0.01 -0.28 -0.04 0.89 0.52 1iq6A1 THR 112 H -0.06 0.57 0.38 -0.55 8.28 8.62 1iq6A1 THR 112 HA -0.11 0.15 0.92 -0.75 4.39 4.60 1iq6A1 THR 112 HB -0.04 -0.01 0.20 -0.04 4.32 4.43 1iq6A1 THR 112 HG23 -0.06 0.01 -0.06 -0.04 1.22 1.07 1iq6A1 THR 113 H -0.25 0.70 0.34 -0.55 8.28 8.52 1iq6A1 THR 113 HA -0.41 0.31 1.10 -0.75 4.39 4.64 1iq6A1 THR 113 HB -2.90 -0.01 -0.08 -0.04 4.32 1.28 1iq6A1 THR 113 HG23 -0.43 0.01 -0.20 -0.04 1.22 0.55 1iq6A1 ARG 114 H -0.05 0.69 0.38 -0.55 8.46 8.92 1iq6A1 ARG 114 HA -0.02 0.31 1.15 -0.75 4.34 5.03 1iq6A1 ARG 114 HB2 -0.11 -0.00 0.05 -0.04 1.90 1.79 1iq6A1 ARG 114 HB3 -0.60 0.01 0.04 -0.04 1.80 1.20 1iq6A1 ARG 114 HG2 -0.14 0.02 0.01 -0.04 1.67 1.52 1iq6A1 ARG 114 HG3 -0.10 -0.08 -0.43 -0.04 1.67 1.02 1iq6A1 ARG 114 HD2 -0.12 0.00 -0.04 -0.04 3.22 3.02 1iq6A1 ARG 114 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1iq6A1 ILE 115 H -0.13 0.63 0.41 -0.55 8.25 8.62 1iq6A1 ILE 115 HA 0.02 0.31 1.07 -0.75 4.18 4.82 1iq6A1 ILE 115 HB -0.04 -0.15 0.17 -0.04 1.89 1.84 1iq6A1 ILE 115 HG12 0.01 -0.03 -0.33 -0.04 1.49 1.10 1iq6A1 ILE 115 HG13 -0.23 -0.05 -0.22 -0.04 1.21 0.67 1iq6A1 ILE 115 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.71 1iq6A1 ILE 115 HD13 -0.21 0.03 -0.09 -0.04 0.88 0.57 1iq6A1 PHE 116 H 0.19 0.71 0.38 -0.55 8.34 9.06 1iq6A1 PHE 116 HA 0.04 0.23 1.09 -0.75 4.62 5.22 1iq6A1 PHE 116 HB2 0.03 -0.04 0.13 -0.04 3.15 3.23 1iq6A1 PHE 116 HB3 0.03 0.01 -0.05 -0.04 3.06 3.01 1iq6A1 PHE 116 HD2 0.04 0.10 -0.25 -0.04 7.28 7.12 1iq6A1 PHE 116 HE2 0.03 0.00 -0.11 -0.04 7.38 7.26 1iq6A1 PHE 116 HZ 0.02 -0.00 -0.09 -0.04 7.32 7.21 1iq6A1 THR 117 H 0.17 0.60 0.28 -0.55 8.28 8.78 1iq6A1 THR 117 HA 0.09 0.16 0.58 -0.75 4.39 4.46 1iq6A1 THR 117 HB 0.09 -0.00 0.22 -0.04 4.32 4.59 1iq6A1 THR 117 HG23 0.06 0.08 -0.03 -0.04 1.22 1.30 1iq6A1 GLN 118 H 0.09 0.19 0.25 -0.55 8.47 8.45 1iq6A1 GLN 118 HA 0.05 0.11 0.39 -0.75 4.36 4.17 1iq6A1 GLN 118 HB2 0.08 -0.05 0.20 -0.04 2.15 2.33 1iq6A1 GLN 118 HB3 0.05 0.03 0.02 -0.04 2.02 2.08 1iq6A1 GLN 118 HG2 0.04 -0.01 0.10 -0.04 2.40 2.49 1iq6A1 GLN 118 HG3 0.06 0.46 0.25 -0.04 2.39 3.12 1iq6A1 GLN 118 HE21 0.05 0.05 0.05 -0.04 6.97 7.07 1iq6A1 GLN 118 HE22 0.06 0.01 0.05 -0.04 7.69 7.76 1iq6A1 GLY 119 H 0.08 -0.02 -0.27 -0.55 8.43 7.68 1iq6A1 GLY 119 HA2 0.04 0.18 0.55 -0.51 4.01 4.27 1iq6A1 GLY 119 HA3 0.06 -0.00 0.27 -0.51 4.01 3.83 1iq6A1 GLY 120 H 0.09 0.48 -0.50 -0.55 8.43 7.95 1iq6A1 GLY 120 HA2 0.04 0.06 0.22 -0.51 4.01 3.83 1iq6A1 GLY 120 HA3 0.01 0.15 0.55 -0.51 4.01 4.21 1iq6A1 ALA 121 H 0.12 -0.09 -0.16 -0.55 8.40 7.74 1iq6A1 ALA 121 HA 0.14 0.19 0.61 -0.75 4.34 4.52 1iq6A1 ALA 121 HB3 0.08 0.02 -0.02 -0.04 1.41 1.45 1iq6A1 LEU 122 H 0.11 0.17 0.13 -0.55 8.37 8.23 1iq6A1 LEU 122 HA -0.15 0.14 0.62 -0.75 4.35 4.21 1iq6A1 LEU 122 HB2 0.04 0.03 0.11 -0.04 1.64 1.78 1iq6A1 LEU 122 HB3 0.01 -0.01 0.18 -0.04 1.64 1.77 1iq6A1 LEU 122 HG -0.10 -0.04 -0.30 -0.04 1.64 1.16 1iq6A1 LEU 122 HD13 -0.38 0.04 0.01 -0.04 0.93 0.56 1iq6A1 LEU 122 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.77 1iq6A1 ALA 123 H -0.07 0.61 0.50 -0.55 8.40 8.88 1iq6A1 ALA 123 HA 0.02 0.02 0.77 -0.75 4.34 4.39 1iq6A1 ALA 123 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 1iq6A1 VAL 124 H -0.08 0.40 0.33 -0.55 8.24 8.34 1iq6A1 VAL 124 HA -0.06 0.35 1.06 -0.75 4.13 4.72 1iq6A1 VAL 124 HB 0.01 -0.09 0.05 -0.04 2.12 2.06 1iq6A1 VAL 124 HG13 -0.11 0.02 -0.12 -0.04 0.97 0.72 1iq6A1 VAL 124 HG23 0.11 -0.02 -0.18 -0.04 0.95 0.81 1iq6A1 THR 125 H -0.12 0.50 0.41 -0.55 8.28 8.52 1iq6A1 THR 125 HA -0.07 0.35 1.06 -0.75 4.39 4.97 1iq6A1 THR 125 HB -0.09 -0.02 -0.14 -0.04 4.32 4.03 1iq6A1 THR 125 HG23 -0.07 0.00 -0.08 -0.04 1.22 1.03 1iq6A1 GLY 126 H -0.12 0.41 0.39 -0.55 8.43 8.56 1iq6A1 GLY 126 HA2 -0.08 -0.03 0.30 -0.51 4.01 3.69 1iq6A1 GLY 126 HA3 -0.10 0.40 0.60 -0.51 4.01 4.40 1iq6A1 GLU 127 H -0.08 0.18 0.33 -0.55 8.60 8.49 1iq6A1 GLU 127 HA -0.12 0.26 1.18 -0.75 4.29 4.86 1iq6A1 GLU 127 HB2 -0.04 -0.08 0.05 -0.04 2.09 1.98 1iq6A1 GLU 127 HB3 -0.05 0.08 -0.00 -0.04 1.99 1.98 1iq6A1 GLU 127 HG2 -0.06 0.06 -0.06 -0.04 2.34 2.24 1iq6A1 GLU 127 HG3 -0.06 -0.10 -0.33 -0.04 2.34 1.81 1iq6A1 ALA 128 H -0.08 0.73 0.43 -0.55 8.40 8.93 1iq6A1 ALA 128 HA 0.08 0.26 1.10 -0.75 4.34 5.03 1iq6A1 ALA 128 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 1iq6A1 VAL 129 H 0.10 0.63 0.37 -0.55 8.24 8.79 1iq6A1 VAL 129 HA -0.00 0.33 1.08 -0.75 4.13 4.78 1iq6A1 VAL 129 HB 0.04 -0.10 0.11 -0.04 2.12 2.13 1iq6A1 VAL 129 HG13 0.01 0.01 -0.12 -0.04 0.97 0.84 1iq6A1 VAL 129 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 1iq6A1 VAL 130 H -0.02 0.68 0.36 -0.55 8.24 8.71 1iq6A1 VAL 130 HA 0.01 0.13 1.13 -0.75 4.13 4.65 1iq6A1 VAL 130 HB -0.09 0.11 -0.06 -0.04 2.12 2.04 1iq6A1 VAL 130 HG13 -0.22 -0.04 -0.30 -0.04 0.97 0.37 1iq6A1 VAL 130 HG23 -0.07 0.01 -0.16 -0.04 0.95 0.69 1iq6A1 LYS 131 H -0.00 0.71 0.35 -0.55 8.42 8.92 1iq6A1 LYS 131 HA -0.00 0.18 0.90 -0.75 4.32 4.64 1iq6A1 LYS 131 HB2 0.01 -0.07 0.11 -0.04 1.87 1.87 1iq6A1 LYS 131 HB3 0.00 -0.05 0.20 -0.04 1.79 1.90 1iq6A1 LYS 131 HG2 -0.00 0.26 -0.01 -0.04 1.46 1.67 1iq6A1 LYS 131 HG3 0.00 -0.01 0.12 -0.04 1.46 1.53 1iq6A1 LYS 131 HD2 0.01 -0.07 0.01 -0.04 1.69 1.60 1iq6A1 LYS 131 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1iq6A1 LYS 131 HE2 0.00 0.11 0.03 -0.04 2.99 3.09 1iq6A1 LYS 131 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 1iq6A1 LEU 132 H -0.01 0.59 0.27 -0.55 8.37 8.67 1iq6A1 LEU 132 HA -0.02 0.03 0.38 -0.75 4.35 3.98 1iq6A1 LEU 132 HB2 -0.01 0.00 0.04 -0.04 1.64 1.63 1iq6A1 LEU 132 HB3 -0.01 0.04 0.01 -0.04 1.64 1.64 1iq6A1 LEU 132 HG -0.01 0.01 -0.28 -0.04 1.64 1.31 1iq6A1 LEU 132 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1iq6A1 LEU 132 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.70 1iq6A1 PRO 133 HA -0.01 0.23 0.05 -0.51 4.44 4.20 1iq6A1 PRO 133 HB2 -0.01 -0.07 0.02 -0.04 2.28 2.18 1iq6A1 PRO 133 HB3 -0.01 0.17 0.06 -0.04 2.02 2.21 1iq6A1 PRO 133 HG2 -0.01 0.15 -0.18 -0.04 2.03 1.95 1iq6A1 PRO 133 HG3 -0.02 0.06 -0.36 -0.04 2.03 1.68 1iq6A1 PRO 133 HD2 -0.01 0.03 0.07 -0.04 3.68 3.72 1iq6A1 PRO 133 HD3 -0.02 0.06 0.07 -0.04 3.65 3.71