============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 10 1.000 22.444 12.489 32.191 -99.200 -91.000 TYR 15 0.840 16.400 6.455 31.466 -99.200 -91.000 PHE 29 1.000 13.969 26.360 25.826 -99.200 -91.000 HIS 43 0.900 23.714 24.846 22.487 -99.200 -91.000 HIS 46 0.900 14.991 23.511 23.341 -99.200 -91.000 PHE 48 1.000 10.450 29.005 21.109 -99.200 -91.000 TYR 50 0.840 20.798 32.647 17.007 -99.200 -91.000 HIS 64 0.900 38.351 24.851 28.198 -99.200 -91.000 TRP 68 1.040 29.351 26.971 19.541 -99.200 -91.000 TRP6 68 1.020 28.058 25.641 21.006 -99.200 -91.000 PHE 77 1.000 10.881 24.945 18.154 -99.200 -91.000 PHE 79 1.000 10.394 22.245 22.377 -99.200 -91.000 HIS 84 0.900 4.316 24.704 32.663 -99.200 -91.000 PHE 85 1.000 11.261 23.277 28.662 -99.200 -91.000 PHE 91 1.000 25.299 9.762 29.374 -99.200 -91.000 HIS 94 0.900 29.517 3.797 20.687 -99.200 -91.000 PHE 96 1.000 24.898 13.158 25.033 -99.200 -91.000 TYR 97 0.840 19.679 6.335 22.358 -99.200 -91.000 PHE 108 1.000 24.768 16.191 19.027 -99.200 -91.000 PHE 117 1.000 28.269 13.822 29.336 -99.200 -91.000 TYR 121 0.840 25.025 25.731 30.802 -99.200 -91.000 PHE 130 1.000 9.377 18.334 35.965 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1is6A1 ASP 2 HA -0.00 -0.07 0.16 -0.75 4.63 3.96 1is6A1 ASP 2 HB2 -0.03 -0.17 0.15 -0.04 2.71 2.62 1is6A1 ASP 2 HB3 -0.02 -0.02 0.08 -0.04 2.70 2.70 1is6A1 ARG 3 H -0.02 -0.03 0.10 -0.55 8.46 7.96 1is6A1 ARG 3 HA 0.05 0.07 0.67 -0.75 4.34 4.38 1is6A1 ARG 3 HB2 0.17 0.44 0.24 -0.04 1.90 2.71 1is6A1 ARG 3 HB3 0.04 -0.12 0.15 -0.04 1.80 1.82 1is6A1 ARG 3 HG2 -0.06 -0.05 -0.06 -0.04 1.67 1.47 1is6A1 ARG 3 HG3 -0.02 0.05 -0.30 -0.04 1.67 1.36 1is6A1 ARG 3 HD2 -0.65 -0.02 -0.11 -0.04 3.22 2.40 1is6A1 ARG 3 HD3 -0.17 -0.03 -0.01 -0.04 3.22 2.97 1is6A1 ALA 4 H 0.08 0.25 0.29 -0.55 8.40 8.47 1is6A1 ALA 4 HA 0.03 0.17 0.68 -0.75 4.34 4.46 1is6A1 ALA 4 HB3 0.03 -0.01 0.15 -0.04 1.41 1.53 1is6A1 GLU 5 H 0.04 0.27 0.19 -0.55 8.60 8.54 1is6A1 GLU 5 HA 0.11 0.21 0.82 -0.75 4.29 4.67 1is6A1 GLU 5 HB2 0.07 -0.01 -0.02 -0.04 2.09 2.09 1is6A1 GLU 5 HB3 0.07 -0.01 -0.22 -0.04 1.99 1.79 1is6A1 GLU 5 HG2 0.01 0.06 -0.04 -0.04 2.34 2.33 1is6A1 GLU 5 HG3 0.02 -0.03 -0.15 -0.04 2.34 2.14 1is6A1 VAL 6 H 0.09 0.64 0.30 -0.55 8.24 8.71 1is6A1 VAL 6 HA 0.04 0.13 0.75 -0.75 4.13 4.30 1is6A1 VAL 6 HB 0.05 -0.06 0.15 -0.04 2.12 2.22 1is6A1 VAL 6 HG13 0.04 0.00 -0.10 -0.04 0.97 0.88 1is6A1 VAL 6 HG23 0.02 0.00 -0.17 -0.04 0.95 0.77 1is6A1 ARG 7 H 0.05 0.30 0.11 -0.55 8.46 8.36 1is6A1 ARG 7 HA 0.07 0.27 1.05 -0.75 4.34 4.99 1is6A1 ARG 7 HB2 0.04 -0.04 -0.17 -0.04 1.90 1.69 1is6A1 ARG 7 HB3 0.03 0.02 0.05 -0.04 1.80 1.86 1is6A1 ARG 7 HG2 0.03 0.03 -0.19 -0.04 1.67 1.50 1is6A1 ARG 7 HG3 0.04 0.03 0.04 -0.04 1.67 1.74 1is6A1 ARG 7 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 1is6A1 ARG 7 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 1is6A1 ASN 8 H 0.07 0.71 0.30 -0.55 8.53 9.07 1is6A1 ASN 8 HA 0.06 -0.01 0.33 -0.75 4.76 4.39 1is6A1 ASN 8 HB2 0.04 0.19 -0.01 -0.04 2.88 3.05 1is6A1 ASN 8 HB3 0.04 -0.02 0.24 -0.04 2.79 3.00 1is6A1 ASN 8 HD21 0.03 -0.01 0.03 -0.04 7.03 7.04 1is6A1 ASN 8 HD22 0.04 -0.00 0.11 -0.04 7.74 7.85 1is6A1 ILE 9 H 0.08 0.13 -0.47 -0.55 8.25 7.44 1is6A1 ILE 9 HA 0.06 0.21 0.73 -0.75 4.18 4.43 1is6A1 ILE 9 HB 0.07 -0.08 -0.00 -0.04 1.89 1.84 1is6A1 ILE 9 HG12 0.05 0.05 -0.02 -0.04 1.49 1.52 1is6A1 ILE 9 HG13 0.05 0.06 -0.33 -0.04 1.21 0.95 1is6A1 ILE 9 HG23 0.07 0.02 -0.08 -0.04 0.93 0.89 1is6A1 ILE 9 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.84 1is6A1 PRO 10 HA 0.15 0.10 0.19 -0.51 4.44 4.37 1is6A1 PRO 10 HB2 0.09 0.01 -0.00 -0.04 2.28 2.33 1is6A1 PRO 10 HB3 0.07 -0.02 -0.08 -0.04 2.02 1.95 1is6A1 PRO 10 HG2 0.05 0.04 0.00 -0.04 2.03 2.08 1is6A1 PRO 10 HG3 0.06 0.01 -0.07 -0.04 2.03 1.99 1is6A1 PRO 10 HD2 0.07 0.10 0.08 -0.04 3.68 3.89 1is6A1 PRO 10 HD3 0.06 0.31 0.01 -0.04 3.65 3.99 1is6A1 PHE 11 H 0.36 0.68 0.31 -0.55 8.34 9.13 1is6A1 PHE 11 HA 0.18 0.09 0.72 -0.75 4.62 4.86 1is6A1 PHE 11 HB2 0.21 0.06 0.05 -0.04 3.15 3.43 1is6A1 PHE 11 HB3 0.35 -0.07 0.21 -0.04 3.06 3.51 1is6A1 PHE 11 HD2 0.24 -0.02 -0.07 -0.04 7.28 7.39 1is6A1 PHE 11 HE2 0.19 0.06 -0.27 -0.04 7.38 7.33 1is6A1 PHE 11 HZ 0.33 0.05 -0.33 -0.04 7.32 7.32 1is6A1 LYS 12 H 0.26 0.22 0.04 -0.55 8.42 8.39 1is6A1 LYS 12 HA 0.11 0.24 0.92 -0.75 4.32 4.83 1is6A1 LYS 12 HB2 0.04 0.02 -0.02 -0.04 1.87 1.87 1is6A1 LYS 12 HB3 -0.02 0.03 0.10 -0.04 1.79 1.86 1is6A1 LYS 12 HG2 0.03 -0.01 -0.08 -0.04 1.46 1.35 1is6A1 LYS 12 HG3 0.10 -0.12 -0.45 -0.04 1.46 0.96 1is6A1 LYS 12 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 1is6A1 LYS 12 HD3 0.05 0.05 -0.04 -0.04 1.68 1.70 1is6A1 LYS 12 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.99 1is6A1 LYS 12 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 1is6A1 LEU 13 H -0.12 0.42 0.26 -0.55 8.37 8.38 1is6A1 LEU 13 HA -0.98 0.06 0.45 -0.75 4.35 3.13 1is6A1 LEU 13 HB2 -0.13 0.11 0.29 -0.04 1.64 1.87 1is6A1 LEU 13 HB3 -0.16 -0.01 0.16 -0.04 1.64 1.60 1is6A1 LEU 13 HG -0.19 -0.00 0.10 -0.04 1.64 1.51 1is6A1 LEU 13 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.69 1is6A1 LEU 13 HD23 -0.07 -0.01 0.05 -0.04 0.89 0.82 1is6A1 GLY 14 H -0.55 0.22 0.33 -0.55 8.43 7.89 1is6A1 GLY 14 HA2 -0.19 -0.04 0.42 -0.51 4.01 3.69 1is6A1 GLY 14 HA3 -0.12 0.14 0.62 -0.51 4.01 4.14 1is6A1 MET 15 H -0.16 0.55 -0.07 -0.55 8.47 8.24 1is6A1 MET 15 HA 0.15 0.14 0.71 -0.75 4.52 4.77 1is6A1 MET 15 HB2 0.35 0.11 0.08 -0.04 2.15 2.65 1is6A1 MET 15 HB3 0.27 -0.14 0.07 -0.04 2.03 2.19 1is6A1 MET 15 HG2 0.12 0.11 0.03 -0.04 2.63 2.85 1is6A1 MET 15 HG3 0.07 0.07 -0.10 -0.04 2.56 2.55 1is6A1 MET 15 HE3 0.15 0.00 -0.08 -0.04 2.10 2.13 1is6A1 TYR 16 H 0.32 -0.03 0.25 -0.55 8.29 8.28 1is6A1 TYR 16 HA 0.25 0.37 1.13 -0.75 4.56 5.55 1is6A1 TYR 16 HB2 0.07 -0.10 0.07 -0.04 3.06 3.06 1is6A1 TYR 16 HB3 0.09 0.03 -0.06 -0.04 2.98 3.00 1is6A1 TYR 16 HD2 0.08 -0.03 -0.11 -0.04 7.15 7.05 1is6A1 TYR 16 HE2 0.03 0.03 -0.07 -0.04 6.85 6.80 1is6A1 LEU 17 H 0.15 0.62 0.36 -0.55 8.37 8.96 1is6A1 LEU 17 HA -0.10 0.31 1.12 -0.75 4.35 4.93 1is6A1 LEU 17 HB2 -0.90 -0.01 -0.00 -0.04 1.64 0.68 1is6A1 LEU 17 HB3 -0.28 -0.01 0.19 -0.04 1.64 1.50 1is6A1 LEU 17 HG -0.08 -0.01 -0.34 -0.04 1.64 1.16 1is6A1 LEU 17 HD13 -0.16 0.04 -0.05 -0.04 0.93 0.72 1is6A1 LEU 17 HD23 -0.13 -0.02 -0.09 -0.04 0.89 0.61 1is6A1 THR 18 H 0.04 0.59 0.37 -0.55 8.28 8.73 1is6A1 THR 18 HA 0.08 0.37 1.17 -0.75 4.39 5.25 1is6A1 THR 18 HB 0.17 -0.08 0.13 -0.04 4.32 4.49 1is6A1 THR 18 HG23 0.20 0.00 -0.16 -0.04 1.22 1.22 1is6A1 VAL 19 H -0.03 0.57 0.35 -0.55 8.24 8.57 1is6A1 VAL 19 HA -0.37 0.26 1.06 -0.75 4.13 4.32 1is6A1 VAL 19 HB -0.14 0.04 0.09 -0.04 2.12 2.07 1is6A1 VAL 19 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.73 1is6A1 VAL 19 HG23 0.08 -0.01 -0.04 -0.04 0.95 0.94 1is6A1 GLY 20 H -0.94 0.51 0.40 -0.55 8.43 7.85 1is6A1 GLY 20 HA2 -0.59 0.30 0.97 -0.51 4.01 4.19 1is6A1 GLY 20 HA3 -0.97 0.01 0.46 -0.51 4.01 3.00 1is6A1 GLY 21 H -0.87 0.57 0.40 -0.55 8.43 7.98 1is6A1 GLY 21 HA2 -0.32 -0.03 0.49 -0.51 4.01 3.63 1is6A1 GLY 21 HA3 -0.63 0.22 0.56 -0.51 4.01 3.65 1is6A1 VAL 22 H -0.25 0.51 0.25 -0.55 8.24 8.21 1is6A1 VAL 22 HA -0.27 0.23 0.80 -0.75 4.13 4.14 1is6A1 VAL 22 HB -0.21 -0.05 -0.06 -0.04 2.12 1.76 1is6A1 VAL 22 HG13 -0.24 0.03 -0.33 -0.04 0.97 0.39 1is6A1 VAL 22 HG23 -0.64 -0.01 -0.23 -0.04 0.95 0.03 1is6A1 VAL 23 H -0.02 0.71 0.16 -0.55 8.24 8.54 1is6A1 VAL 23 HA -0.29 0.06 0.72 -0.75 4.13 3.87 1is6A1 VAL 23 HB -0.06 0.00 0.19 -0.04 2.12 2.21 1is6A1 VAL 23 HG13 -0.35 0.05 -0.05 -0.04 0.97 0.58 1is6A1 VAL 23 HG23 0.08 0.02 -0.08 -0.04 0.95 0.92 1is6A1 ASN 24 H -0.17 0.56 0.28 -0.55 8.53 8.66 1is6A1 ASN 24 HA -0.10 0.07 0.48 -0.75 4.76 4.45 1is6A1 ASN 24 HB2 -0.09 -0.03 0.02 -0.04 2.88 2.74 1is6A1 ASN 24 HB3 -0.07 0.16 0.00 -0.04 2.79 2.85 1is6A1 ASN 24 HD21 -0.07 0.05 -0.23 -0.04 7.03 6.73 1is6A1 ASN 24 HD22 -0.10 -0.01 -0.23 -0.04 7.74 7.35 1is6A1 SER 25 H -0.07 0.16 0.17 -0.55 8.46 8.17 1is6A1 SER 25 HA -0.08 0.02 0.53 -0.75 4.49 4.20 1is6A1 SER 25 HB2 -0.04 0.02 0.03 -0.04 3.95 3.93 1is6A1 SER 25 HB3 -0.03 0.02 0.05 -0.04 3.93 3.93 1is6A1 ASN 26 H -0.07 0.13 0.13 -0.55 8.53 8.18 1is6A1 ASN 26 HA -0.03 0.05 0.29 -0.75 4.76 4.31 1is6A1 ASN 26 HB2 -0.02 0.20 0.00 -0.04 2.88 3.02 1is6A1 ASN 26 HB3 -0.01 -0.01 0.14 -0.04 2.79 2.88 1is6A1 ASN 26 HD21 -0.01 -0.00 -0.09 -0.04 7.03 6.88 1is6A1 ASN 26 HD22 -0.01 0.05 -0.14 -0.04 7.74 7.60 1is6A1 ALA 27 H -0.16 0.20 -0.45 -0.55 8.40 7.44 1is6A1 ALA 27 HA -0.03 -0.01 0.39 -0.75 4.34 3.95 1is6A1 ALA 27 HB3 -0.25 -0.00 0.02 -0.04 1.41 1.14 1is6A1 THR 28 H 0.07 0.06 0.27 -0.55 8.28 8.13 1is6A1 THR 28 HA 0.15 0.13 0.75 -0.75 4.39 4.66 1is6A1 THR 28 HB 0.07 0.01 0.26 -0.04 4.32 4.61 1is6A1 THR 28 HG23 0.08 -0.05 0.16 -0.04 1.22 1.37 1is6A1 ARG 29 H 0.13 0.18 0.29 -0.55 8.46 8.51 1is6A1 ARG 29 HA 0.22 0.36 0.80 -0.75 4.34 4.97 1is6A1 ARG 29 HB2 -0.16 0.03 -0.05 -0.04 1.90 1.67 1is6A1 ARG 29 HB3 -0.06 0.06 -0.25 -0.04 1.80 1.52 1is6A1 ARG 29 HG2 -0.03 -0.11 -0.03 -0.04 1.67 1.46 1is6A1 ARG 29 HG3 -0.11 -0.02 -0.24 -0.04 1.67 1.26 1is6A1 ARG 29 HD2 -0.65 0.03 -0.14 -0.04 3.22 2.42 1is6A1 ARG 29 HD3 -0.38 -0.01 -0.08 -0.04 3.22 2.72 1is6A1 PHE 30 H -0.21 0.51 0.35 -0.55 8.34 8.44 1is6A1 PHE 30 HA -0.04 0.11 0.65 -0.75 4.62 4.58 1is6A1 PHE 30 HB2 -0.08 0.19 -0.03 -0.04 3.15 3.19 1is6A1 PHE 30 HB3 -0.05 -0.10 -0.28 -0.04 3.06 2.58 1is6A1 PHE 30 HD2 -0.12 0.04 -0.27 -0.04 7.28 6.89 1is6A1 PHE 30 HE2 -0.70 -0.00 -0.21 -0.04 7.38 6.43 1is6A1 PHE 30 HZ -1.86 -0.00 -0.19 -0.04 7.32 5.22 1is6A1 SER 31 H 0.08 0.56 0.32 -0.55 8.46 8.87 1is6A1 SER 31 HA -0.26 0.38 1.16 -0.75 4.49 5.02 1is6A1 SER 31 HB2 -0.38 0.03 -0.15 -0.04 3.95 3.41 1is6A1 SER 31 HB3 -0.27 -0.07 -0.23 -0.04 3.93 3.33 1is6A1 ILE 32 H -0.18 0.51 0.34 -0.55 8.25 8.36 1is6A1 ILE 32 HA -0.06 0.22 0.86 -0.75 4.18 4.45 1is6A1 ILE 32 HB -0.04 -0.02 0.08 -0.04 1.89 1.86 1is6A1 ILE 32 HG12 0.12 0.02 -0.12 -0.04 1.49 1.47 1is6A1 ILE 32 HG13 0.08 -0.06 -0.36 -0.04 1.21 0.83 1is6A1 ILE 32 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.71 1is6A1 ILE 32 HD13 0.16 -0.00 -0.15 -0.04 0.88 0.84 1is6A1 ASN 33 H -0.24 0.53 0.28 -0.55 8.53 8.56 1is6A1 ASN 33 HA -0.20 0.34 1.08 -0.75 4.76 5.22 1is6A1 ASN 33 HB2 -1.18 -0.01 0.03 -0.04 2.88 1.68 1is6A1 ASN 33 HB3 -0.37 -0.03 -0.11 -0.04 2.79 2.24 1is6A1 ASN 33 HD21 -0.09 -0.06 -0.33 -0.04 7.03 6.51 1is6A1 ASN 33 HD22 -0.67 0.18 -0.28 -0.04 7.74 6.93 1is6A1 VAL 34 H -0.23 0.59 0.32 -0.55 8.24 8.37 1is6A1 VAL 34 HA -0.04 0.29 0.98 -0.75 4.13 4.61 1is6A1 VAL 34 HB -0.44 -0.06 0.18 -0.04 2.12 1.76 1is6A1 VAL 34 HG13 -0.27 0.00 -0.06 -0.04 0.97 0.60 1is6A1 VAL 34 HG23 0.04 0.01 -0.14 -0.04 0.95 0.81 1is6A1 GLY 35 H 0.06 0.72 0.27 -0.55 8.43 8.94 1is6A1 GLY 35 HA2 0.06 -0.01 0.44 -0.51 4.01 3.99 1is6A1 GLY 35 HA3 0.03 0.10 0.70 -0.51 4.01 4.34 1is6A1 GLU 36 H 0.09 0.56 0.36 -0.55 8.60 9.06 1is6A1 GLU 36 HA 0.11 0.04 0.80 -0.75 4.29 4.49 1is6A1 GLU 36 HB2 0.01 -0.00 0.11 -0.04 2.09 2.16 1is6A1 GLU 36 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 1is6A1 GLU 36 HG2 0.04 0.04 0.01 -0.04 2.34 2.39 1is6A1 GLU 36 HG3 0.11 -0.06 -0.03 -0.04 2.34 2.32 1is6A1 SER 37 H 0.06 0.49 0.30 -0.55 8.46 8.77 1is6A1 SER 37 HA 0.01 0.21 0.59 -0.75 4.49 4.55 1is6A1 SER 37 HB2 -0.04 -0.01 0.07 -0.04 3.95 3.92 1is6A1 SER 37 HB3 -0.05 0.20 -0.25 -0.04 3.93 3.79 1is6A1 THR 38 H -0.04 0.23 0.05 -0.55 8.28 7.97 1is6A1 THR 38 HA 0.17 0.13 0.29 -0.75 4.39 4.24 1is6A1 THR 38 HB -0.02 0.04 0.04 -0.04 4.32 4.33 1is6A1 THR 38 HG23 -0.43 0.02 -0.05 -0.04 1.22 0.72 1is6A1 ASP 39 H -0.00 0.01 -0.51 -0.55 8.40 7.35 1is6A1 ASP 39 HA -0.07 0.27 0.73 -0.75 4.63 4.80 1is6A1 ASP 39 HB2 0.03 0.03 -0.11 -0.04 2.71 2.62 1is6A1 ASP 39 HB3 0.14 -0.01 -0.05 -0.04 2.70 2.74 1is6A1 SER 40 H -0.00 0.44 -0.40 -0.55 8.46 7.95 1is6A1 SER 40 HA -0.04 0.25 0.66 -0.75 4.49 4.61 1is6A1 SER 40 HB2 -0.05 0.07 -0.21 -0.04 3.95 3.71 1is6A1 SER 40 HB3 -0.03 -0.16 0.11 -0.04 3.93 3.82 1is6A1 ILE 41 H -0.10 0.65 0.11 -0.55 8.25 8.35 1is6A1 ILE 41 HA -0.02 0.09 0.92 -0.75 4.18 4.42 1is6A1 ILE 41 HB -0.11 -0.07 -0.02 -0.04 1.89 1.66 1is6A1 ILE 41 HG12 0.07 0.06 -0.27 -0.04 1.49 1.31 1is6A1 ILE 41 HG13 -0.01 -0.18 -0.62 -0.04 1.21 0.36 1is6A1 ILE 41 HG23 -0.01 -0.01 -0.34 -0.04 0.93 0.52 1is6A1 ILE 41 HD13 0.06 0.02 -0.19 -0.04 0.88 0.73 1is6A1 ALA 42 H -0.11 0.32 0.43 -0.55 8.40 8.50 1is6A1 ALA 42 HA 0.05 0.07 0.73 -0.75 4.34 4.44 1is6A1 ALA 42 HB3 -0.04 0.00 0.07 -0.04 1.41 1.40 1is6A1 MET 43 H -0.31 0.41 0.10 -0.55 8.47 8.12 1is6A1 MET 43 HA -0.26 0.25 0.85 -0.75 4.52 4.61 1is6A1 MET 43 HB2 -1.72 -0.02 -0.18 -0.04 2.15 0.19 1is6A1 MET 43 HB3 -0.71 -0.09 0.14 -0.04 2.03 1.33 1is6A1 MET 43 HG2 -0.46 0.08 0.01 -0.04 2.63 2.21 1is6A1 MET 43 HG3 -0.90 -0.03 -0.08 -0.04 2.56 1.50 1is6A1 MET 43 HE3 -0.24 -0.03 -0.16 -0.04 2.10 1.63 1is6A1 HIS 44 H -0.10 0.78 0.27 -0.55 8.41 8.81 1is6A1 HIS 44 HA -0.17 0.18 0.88 -0.75 4.63 4.77 1is6A1 HIS 44 HB2 0.21 -0.06 -0.08 -0.04 3.26 3.28 1is6A1 HIS 44 HB3 0.09 0.04 0.02 -0.04 3.20 3.30 1is6A1 HIS 44 HD2 -0.44 -0.03 -0.22 -0.04 6.97 6.24 1is6A1 HIS 44 HE1 -0.15 -0.02 -0.20 -0.04 7.75 7.33 1is6A1 MET 45 H -0.43 0.65 0.20 -0.55 8.47 8.34 1is6A1 MET 45 HA -0.52 0.19 0.86 -0.75 4.52 4.31 1is6A1 MET 45 HB2 -0.34 -0.01 -0.13 -0.04 2.15 1.63 1is6A1 MET 45 HB3 -0.28 -0.04 0.18 -0.04 2.03 1.85 1is6A1 MET 45 HG2 -0.73 0.02 -0.23 -0.04 2.63 1.65 1is6A1 MET 45 HG3 -0.40 0.02 -0.09 -0.04 2.56 2.04 1is6A1 MET 45 HE3 -0.17 0.00 -0.15 -0.04 2.10 1.75 1is6A1 ASP 46 H -0.61 0.82 0.30 -0.55 8.40 8.36 1is6A1 ASP 46 HA -0.49 0.17 0.89 -0.75 4.63 4.45 1is6A1 ASP 46 HB2 -0.65 -0.02 -0.06 -0.04 2.71 1.95 1is6A1 ASP 46 HB3 -0.38 -0.03 0.07 -0.04 2.70 2.32 1is6A1 HIS 47 H -0.42 0.63 0.29 -0.55 8.41 8.37 1is6A1 HIS 47 HA -0.31 0.17 0.78 -0.75 4.63 4.52 1is6A1 HIS 47 HB2 -1.35 -0.12 0.19 -0.04 3.26 1.95 1is6A1 HIS 47 HB3 -0.98 0.01 -0.05 -0.04 3.20 2.14 1is6A1 HIS 47 HD2 -2.48 -0.00 -0.15 -0.04 6.97 4.29 1is6A1 HIS 47 HE1 -0.45 -0.05 -0.11 -0.04 7.75 7.11 1is6A1 ARG 48 H -0.26 0.73 0.20 -0.55 8.46 8.58 1is6A1 ARG 48 HA -0.09 0.13 0.84 -0.75 4.34 4.47 1is6A1 ARG 48 HB2 -0.23 0.08 0.05 -0.04 1.90 1.76 1is6A1 ARG 48 HB3 -0.07 0.04 -0.17 -0.04 1.80 1.56 1is6A1 ARG 48 HG2 -0.19 -0.00 -0.17 -0.04 1.67 1.27 1is6A1 ARG 48 HG3 -0.24 -0.08 -0.38 -0.04 1.67 0.93 1is6A1 ARG 48 HD2 -0.11 0.02 -0.16 -0.04 3.22 2.92 1is6A1 ARG 48 HD3 0.12 0.03 -0.09 -0.04 3.22 3.24 1is6A1 PHE 49 H 0.22 0.60 0.24 -0.55 8.34 8.85 1is6A1 PHE 49 HA 0.00 -0.01 0.64 -0.75 4.62 4.49 1is6A1 PHE 49 HB2 0.08 0.21 0.04 -0.04 3.15 3.44 1is6A1 PHE 49 HB3 0.09 -0.02 0.05 -0.04 3.06 3.13 1is6A1 PHE 49 HD2 0.19 0.03 -0.19 -0.04 7.28 7.27 1is6A1 PHE 49 HE2 0.28 0.01 -0.30 -0.04 7.38 7.34 1is6A1 PHE 49 HZ 0.14 -0.03 -0.27 -0.04 7.32 7.12 1is6A1 SER 50 H 0.19 0.47 0.19 -0.55 8.46 8.76 1is6A1 SER 50 HA 0.03 0.27 0.67 -0.75 4.49 4.70 1is6A1 SER 50 HB2 0.09 0.03 -0.17 -0.04 3.95 3.86 1is6A1 SER 50 HB3 0.09 -0.05 0.17 -0.04 3.93 4.10 1is6A1 TYR 51 H 0.05 0.79 -0.03 -0.55 8.29 8.55 1is6A1 TYR 51 HA -0.02 0.08 0.74 -0.75 4.56 4.61 1is6A1 TYR 51 HB2 -0.03 0.05 -0.21 -0.04 3.06 2.83 1is6A1 TYR 51 HB3 -0.08 -0.02 0.02 -0.04 2.98 2.86 1is6A1 TYR 51 HD2 -0.06 0.01 -0.03 -0.04 7.15 7.04 1is6A1 TYR 51 HE2 -0.07 0.00 -0.06 -0.04 6.85 6.68 1is6A1 GLY 52 H -0.20 0.17 0.05 -0.55 8.43 7.91 1is6A1 GLY 52 HA2 -0.21 0.06 0.34 -0.51 4.01 3.69 1is6A1 GLY 52 HA3 -0.33 0.00 0.49 -0.51 4.01 3.66 1is6A1 ALA 53 H -0.14 0.12 0.22 -0.55 8.40 8.05 1is6A1 ALA 53 HA -0.07 0.16 0.55 -0.75 4.34 4.23 1is6A1 ALA 53 HB3 -0.06 -0.00 0.06 -0.04 1.41 1.37 1is6A1 ASP 54 H -0.08 0.51 -0.13 -0.55 8.40 8.16 1is6A1 ASP 54 HA -0.08 0.11 0.58 -0.75 4.63 4.48 1is6A1 ASP 54 HB2 0.02 0.16 0.13 -0.04 2.71 2.99 1is6A1 ASP 54 HB3 -0.08 -0.01 -0.16 -0.04 2.70 2.41 1is6A1 GLN 55 H -0.12 0.30 0.07 -0.55 8.47 8.18 1is6A1 GLN 55 HA -0.11 0.29 0.66 -0.75 4.36 4.44 1is6A1 GLN 55 HB2 -0.07 -0.04 0.07 -0.04 2.15 2.07 1is6A1 GLN 55 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 1is6A1 GLN 55 HG2 -0.01 0.07 0.06 -0.04 2.40 2.48 1is6A1 GLN 55 HG3 -0.04 -0.04 -0.66 -0.04 2.39 1.61 1is6A1 GLN 55 HE21 -0.02 -0.05 -0.03 -0.04 6.97 6.83 1is6A1 GLN 55 HE22 -0.04 0.02 -0.05 -0.04 7.69 7.59 1is6A1 ASN 56 H -0.40 0.37 0.27 -0.55 8.53 8.22 1is6A1 ASN 56 HA -1.64 0.02 0.39 -0.75 4.76 2.77 1is6A1 ASN 56 HB2 -0.23 0.08 0.07 -0.04 2.88 2.76 1is6A1 ASN 56 HB3 -0.31 -0.01 0.19 -0.04 2.79 2.61 1is6A1 ASN 56 HD21 0.04 -0.02 0.01 -0.04 7.03 7.02 1is6A1 ASN 56 HD22 -0.04 0.02 -0.07 -0.04 7.74 7.61 1is6A1 VAL 57 H -0.82 0.38 0.10 -0.55 8.24 7.34 1is6A1 VAL 57 HA -0.27 0.21 0.79 -0.75 4.13 4.11 1is6A1 VAL 57 HB -0.21 0.10 -0.25 -0.04 2.12 1.71 1is6A1 VAL 57 HG13 -0.20 -0.04 -0.22 -0.04 0.97 0.47 1is6A1 VAL 57 HG23 -0.12 0.03 -0.05 -0.04 0.95 0.77 1is6A1 LEU 58 H -0.05 0.65 0.30 -0.55 8.37 8.72 1is6A1 LEU 58 HA -0.21 0.28 1.08 -0.75 4.35 4.75 1is6A1 LEU 58 HB2 -0.06 -0.09 0.18 -0.04 1.64 1.62 1is6A1 LEU 58 HB3 -0.23 -0.02 -0.03 -0.04 1.64 1.33 1is6A1 LEU 58 HG 0.22 0.14 -0.05 -0.04 1.64 1.91 1is6A1 LEU 58 HD13 -0.02 -0.05 -0.07 -0.04 0.93 0.75 1is6A1 LEU 58 HD23 -0.51 -0.02 -0.08 -0.04 0.89 0.24 1is6A1 VAL 59 H -0.32 0.60 0.30 -0.55 8.24 8.27 1is6A1 VAL 59 HA -0.17 0.27 1.07 -0.75 4.13 4.55 1is6A1 VAL 59 HB -0.25 -0.08 0.08 -0.04 2.12 1.83 1is6A1 VAL 59 HG13 -0.16 0.00 -0.15 -0.04 0.97 0.62 1is6A1 VAL 59 HG23 -0.14 -0.00 -0.24 -0.04 0.95 0.53 1is6A1 LEU 60 H -0.19 0.78 0.40 -0.55 8.37 8.82 1is6A1 LEU 60 HA -0.46 0.40 1.17 -0.75 4.35 4.71 1is6A1 LEU 60 HB2 -0.31 -0.02 0.13 -0.04 1.64 1.40 1is6A1 LEU 60 HB3 -1.24 0.02 0.05 -0.04 1.64 0.43 1is6A1 LEU 60 HG -0.42 0.02 -0.14 -0.04 1.64 1.07 1is6A1 LEU 60 HD13 -0.17 -0.02 -0.27 -0.04 0.93 0.43 1is6A1 LEU 60 HD23 -0.35 0.00 -0.14 -0.04 0.89 0.36 1is6A1 ASN 61 H -0.34 0.51 0.40 -0.55 8.53 8.55 1is6A1 ASN 61 HA 0.23 0.20 0.62 -0.75 4.76 5.06 1is6A1 ASN 61 HB2 -0.05 -0.01 -0.50 -0.04 2.88 2.29 1is6A1 ASN 61 HB3 0.20 -0.05 -0.16 -0.04 2.79 2.74 1is6A1 ASN 61 HD21 0.19 0.40 -0.16 -0.04 7.03 7.42 1is6A1 ASN 61 HD22 -0.10 -0.08 -0.13 -0.04 7.74 7.39 1is6A1 SER 62 H 0.35 0.20 0.20 -0.55 8.46 8.66 1is6A1 SER 62 HA 0.17 0.16 0.59 -0.75 4.49 4.65 1is6A1 SER 62 HB2 0.10 0.05 0.13 -0.04 3.95 4.19 1is6A1 SER 62 HB3 0.27 0.19 0.04 -0.04 3.93 4.39 1is6A1 LEU 63 H -0.12 0.65 0.23 -0.55 8.37 8.59 1is6A1 LEU 63 HA -0.58 0.25 0.72 -0.75 4.35 3.98 1is6A1 LEU 63 HB2 -2.20 0.02 -0.22 -0.04 1.64 -0.80 1is6A1 LEU 63 HB3 -0.56 -0.14 -0.05 -0.04 1.64 0.85 1is6A1 LEU 63 HG -0.47 0.08 -0.52 -0.04 1.64 0.69 1is6A1 LEU 63 HD13 -1.33 0.00 -0.21 -0.04 0.93 -0.66 1is6A1 LEU 63 HD23 -0.56 -0.01 -0.19 -0.04 0.89 0.09 1is6A1 VAL 64 H -0.23 0.64 0.18 -0.55 8.24 8.28 1is6A1 VAL 64 HA -0.04 0.04 0.83 -0.75 4.13 4.20 1is6A1 VAL 64 HB -0.06 0.06 0.11 -0.04 2.12 2.18 1is6A1 VAL 64 HG13 -0.02 0.04 -0.07 -0.04 0.97 0.88 1is6A1 VAL 64 HG23 -0.01 0.00 -0.15 -0.04 0.95 0.75 1is6A1 HIS 65 H 0.07 0.08 0.21 -0.55 8.41 8.22 1is6A1 HIS 65 HA -0.09 0.09 0.50 -0.75 4.63 4.38 1is6A1 HIS 65 HB2 -0.05 -0.03 0.11 -0.04 3.26 3.26 1is6A1 HIS 65 HB3 -0.04 0.00 0.14 -0.04 3.20 3.26 1is6A1 HIS 65 HD2 -0.02 0.01 -0.07 -0.04 6.97 6.85 1is6A1 HIS 65 HE1 -0.03 0.00 -0.04 -0.04 7.75 7.64 1is6A1 ASN 66 H -0.29 0.11 0.19 -0.55 8.53 7.99 1is6A1 ASN 66 HA -0.21 -0.01 0.32 -0.75 4.76 4.10 1is6A1 ASN 66 HB2 -0.57 -0.10 -0.20 -0.04 2.88 1.97 1is6A1 ASN 66 HB3 -0.22 0.14 0.08 -0.04 2.79 2.75 1is6A1 ASN 66 HD21 -0.08 -0.01 0.03 -0.04 7.03 6.93 1is6A1 ASN 66 HD22 -0.11 0.01 0.02 -0.04 7.74 7.62 1is6A1 VAL 67 H -0.14 0.37 -0.45 -0.55 8.24 7.47 1is6A1 VAL 67 HA -0.07 0.16 0.90 -0.75 4.13 4.37 1is6A1 VAL 67 HB -0.07 -0.06 -0.05 -0.04 2.12 1.90 1is6A1 VAL 67 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.75 1is6A1 VAL 67 HG23 -0.05 0.03 -0.18 -0.04 0.95 0.70 1is6A1 GLY 68 H -0.17 0.47 0.27 -0.55 8.43 8.45 1is6A1 GLY 68 HA2 -0.29 -0.04 0.30 -0.51 4.01 3.47 1is6A1 GLY 68 HA3 -0.08 0.28 0.98 -0.51 4.01 4.67 1is6A1 TRP 69 H 0.05 0.10 0.16 -0.55 7.97 7.73 1is6A1 TRP 69 HA -0.02 0.17 0.71 -0.75 4.62 4.73 1is6A1 TRP 69 HB2 -0.01 -0.01 0.11 -0.04 3.23 3.28 1is6A1 TRP 69 HB3 -0.02 0.09 0.04 -0.04 3.23 3.30 1is6A1 TRP 69 HD1 -0.03 0.02 0.04 -0.04 7.22 7.21 1is6A1 TRP 69 HE1 -0.07 0.01 -0.06 -0.04 10.20 10.04 1is6A1 TRP 69 HE3 -0.06 0.13 -0.22 -0.04 7.59 7.39 1is6A1 TRP 69 HZ2 -0.27 0.01 -0.13 -0.04 7.44 7.02 1is6A1 TRP 69 HZ3 -0.19 -0.02 -0.44 -0.04 7.13 6.44 1is6A1 TRP 69 HH2 -0.76 -0.02 -0.19 -0.04 7.19 6.18 1is6A1 GLN 70 H 0.33 0.28 0.25 -0.55 8.47 8.79 1is6A1 GLN 70 HA 0.11 0.16 0.65 -0.75 4.36 4.53 1is6A1 GLN 70 HB2 0.17 -0.04 0.18 -0.04 2.15 2.41 1is6A1 GLN 70 HB3 0.09 -0.09 0.20 -0.04 2.02 2.19 1is6A1 GLN 70 HG2 0.06 0.08 -0.10 -0.04 2.40 2.40 1is6A1 GLN 70 HG3 0.06 -0.04 -0.05 -0.04 2.39 2.31 1is6A1 GLN 70 HE21 0.01 -0.01 -0.22 -0.04 6.97 6.72 1is6A1 GLN 70 HE22 -0.01 0.23 -0.34 -0.04 7.69 7.54 1is6A1 GLN 71 H 0.10 0.09 0.15 -0.55 8.47 8.27 1is6A1 GLN 71 HA 0.07 0.04 0.55 -0.75 4.36 4.27 1is6A1 GLN 71 HB2 0.05 0.02 0.12 -0.04 2.15 2.29 1is6A1 GLN 71 HB3 0.06 -0.06 0.21 -0.04 2.02 2.19 1is6A1 GLN 71 HG2 0.07 0.08 -0.29 -0.04 2.40 2.22 1is6A1 GLN 71 HG3 0.04 0.02 0.00 -0.04 2.39 2.42 1is6A1 GLN 71 HE21 0.01 -0.01 0.02 -0.04 6.97 6.96 1is6A1 GLN 71 HE22 0.02 -0.00 0.04 -0.04 7.69 7.71 1is6A1 GLU 72 H 0.04 0.09 0.22 -0.55 8.60 8.41 1is6A1 GLU 72 HA 0.06 0.20 0.74 -0.75 4.29 4.54 1is6A1 GLU 72 HB2 -0.01 -0.06 0.05 -0.04 2.09 2.03 1is6A1 GLU 72 HB3 -0.05 0.04 -0.09 -0.04 1.99 1.86 1is6A1 GLU 72 HG2 -0.10 0.01 -0.06 -0.04 2.34 2.15 1is6A1 GLU 72 HG3 -0.03 0.02 0.05 -0.04 2.34 2.34 1is6A1 GLU 73 H 0.04 0.67 0.46 -0.55 8.60 9.22 1is6A1 GLU 73 HA 0.04 0.13 0.89 -0.75 4.29 4.59 1is6A1 GLU 73 HB2 0.19 -0.03 0.18 -0.04 2.09 2.40 1is6A1 GLU 73 HB3 0.11 0.03 0.14 -0.04 1.99 2.22 1is6A1 GLU 73 HG2 0.09 0.06 -0.01 -0.04 2.34 2.44 1is6A1 GLU 73 HG3 0.23 0.05 -0.21 -0.04 2.34 2.36 1is6A1 ARG 74 H -0.00 0.19 0.22 -0.55 8.46 8.32 1is6A1 ARG 74 HA -0.08 0.31 1.25 -0.75 4.34 5.07 1is6A1 ARG 74 HB2 -0.03 -0.05 0.07 -0.04 1.90 1.85 1is6A1 ARG 74 HB3 -0.06 0.05 0.06 -0.04 1.80 1.81 1is6A1 ARG 74 HG2 -0.08 0.05 -0.06 -0.04 1.67 1.54 1is6A1 ARG 74 HG3 -0.04 -0.05 -0.26 -0.04 1.67 1.28 1is6A1 ARG 74 HD2 -0.04 -0.02 -0.06 -0.04 3.22 3.06 1is6A1 ARG 74 HD3 -0.06 0.03 -0.06 -0.04 3.22 3.09 1is6A1 SER 75 H -0.07 0.73 0.39 -0.55 8.46 8.97 1is6A1 SER 75 HA -0.01 0.11 0.86 -0.75 4.49 4.70 1is6A1 SER 75 HB2 -0.01 0.08 -0.07 -0.04 3.95 3.91 1is6A1 SER 75 HB3 -0.02 0.02 0.09 -0.04 3.93 3.98 1is6A1 LYS 76 H 0.00 0.17 0.19 -0.55 8.42 8.22 1is6A1 LYS 76 HA -0.02 0.23 0.70 -0.75 4.32 4.47 1is6A1 LYS 76 HB2 -0.00 0.05 0.16 -0.04 1.87 2.04 1is6A1 LYS 76 HB3 -0.02 0.02 0.09 -0.04 1.79 1.84 1is6A1 LYS 76 HG2 0.01 0.00 -0.06 -0.04 1.46 1.38 1is6A1 LYS 76 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 1is6A1 LYS 76 HD2 0.00 0.04 0.07 -0.04 1.69 1.76 1is6A1 LYS 76 HD3 0.00 -0.06 0.16 -0.04 1.68 1.74 1is6A1 LYS 76 HE2 0.02 -0.08 0.09 -0.04 2.99 2.98 1is6A1 LYS 76 HE3 0.02 0.03 0.05 -0.04 2.99 3.05 1is6A1 LYS 77 H 0.04 -0.02 -0.15 -0.55 8.42 7.74 1is6A1 LYS 77 HA 0.06 0.08 0.56 -0.75 4.32 4.26 1is6A1 LYS 77 HB2 0.05 -0.02 0.08 -0.04 1.87 1.94 1is6A1 LYS 77 HB3 0.03 -0.02 -0.06 -0.04 1.79 1.71 1is6A1 LYS 77 HG2 0.03 0.03 0.02 -0.04 1.46 1.50 1is6A1 LYS 77 HG3 0.03 -0.08 0.03 -0.04 1.46 1.40 1is6A1 LYS 77 HD2 0.03 -0.00 0.03 -0.04 1.69 1.71 1is6A1 LYS 77 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 1is6A1 LYS 77 HE2 0.03 -0.02 0.05 -0.04 2.99 3.00 1is6A1 LYS 77 HE3 0.03 -0.04 0.06 -0.04 2.99 2.99 1is6A1 PHE 78 H 0.13 0.16 0.04 -0.55 8.34 8.11 1is6A1 PHE 78 HA 0.18 0.12 0.71 -0.75 4.62 4.87 1is6A1 PHE 78 HB2 -0.00 0.10 -0.62 -0.04 3.15 2.58 1is6A1 PHE 78 HB3 0.02 0.04 0.09 -0.04 3.06 3.17 1is6A1 PHE 78 HD2 -0.01 0.05 -0.17 -0.04 7.28 7.11 1is6A1 PHE 78 HE2 -0.51 -0.02 -0.14 -0.04 7.38 6.68 1is6A1 PHE 78 HZ -1.50 -0.07 -0.44 -0.04 7.32 5.27 1is6A1 PRO 79 HA -0.12 0.18 0.55 -0.51 4.44 4.54 1is6A1 PRO 79 HB2 -0.22 0.03 0.19 -0.04 2.28 2.24 1is6A1 PRO 79 HB3 -0.14 0.03 0.06 -0.04 2.02 1.93 1is6A1 PRO 79 HG2 -0.81 0.01 0.01 -0.04 2.03 1.20 1is6A1 PRO 79 HG3 -0.26 -0.10 0.01 -0.04 2.03 1.64 1is6A1 PRO 79 HD2 -0.51 0.17 -0.11 -0.04 3.68 3.19 1is6A1 PRO 79 HD3 -0.14 0.04 -0.20 -0.04 3.65 3.30 1is6A1 PHE 80 H -0.14 0.50 -0.32 -0.55 8.34 7.83 1is6A1 PHE 80 HA 0.01 0.21 0.90 -0.75 4.62 4.99 1is6A1 PHE 80 HB2 -0.76 0.01 -0.14 -0.04 3.15 2.22 1is6A1 PHE 80 HB3 0.17 0.01 -0.14 -0.04 3.06 3.06 1is6A1 PHE 80 HD2 -0.95 0.03 -0.17 -0.04 7.28 6.15 1is6A1 PHE 80 HE2 -0.17 0.03 -0.11 -0.04 7.38 7.09 1is6A1 PHE 80 HZ -0.01 -0.02 -0.12 -0.04 7.32 7.14 1is6A1 THR 81 H 0.25 0.29 0.09 -0.55 8.28 8.36 1is6A1 THR 81 HA 0.28 0.15 0.84 -0.75 4.39 4.91 1is6A1 THR 81 HB 0.11 -0.04 0.02 -0.04 4.32 4.38 1is6A1 THR 81 HG23 0.08 0.07 -0.06 -0.04 1.22 1.27 1is6A1 LYS 82 H 0.05 0.14 0.11 -0.55 8.42 8.16 1is6A1 LYS 82 HA -0.28 0.07 0.39 -0.75 4.32 3.76 1is6A1 LYS 82 HB2 -0.07 -0.01 0.17 -0.04 1.87 1.91 1is6A1 LYS 82 HB3 -0.17 -0.03 0.18 -0.04 1.79 1.72 1is6A1 LYS 82 HG2 -0.86 0.05 0.05 -0.04 1.46 0.65 1is6A1 LYS 82 HG3 -0.35 -0.01 0.07 -0.04 1.46 1.13 1is6A1 LYS 82 HD2 -0.14 -0.26 0.10 -0.04 1.69 1.36 1is6A1 LYS 82 HD3 -0.15 0.22 0.02 -0.04 1.68 1.73 1is6A1 LYS 82 HE2 0.10 0.04 0.05 -0.04 2.99 3.13 1is6A1 LYS 82 HE3 -0.00 -0.04 0.07 -0.04 2.99 2.98 1is6A1 GLY 83 H -0.11 0.43 -0.19 -0.55 8.43 8.01 1is6A1 GLY 83 HA2 -0.06 -0.00 0.32 -0.51 4.01 3.75 1is6A1 GLY 83 HA3 -0.03 0.05 0.53 -0.51 4.01 4.05 1is6A1 ASP 84 H 0.01 0.42 -0.26 -0.55 8.40 8.03 1is6A1 ASP 84 HA 0.03 0.19 1.03 -0.75 4.63 5.12 1is6A1 ASP 84 HB2 0.10 0.05 0.05 -0.04 2.71 2.87 1is6A1 ASP 84 HB3 0.11 -0.02 0.13 -0.04 2.70 2.88 1is6A1 HIS 85 H 0.21 0.09 0.21 -0.55 8.41 8.38 1is6A1 HIS 85 HA -0.02 0.27 0.80 -0.75 4.63 4.92 1is6A1 HIS 85 HB2 0.02 -0.05 0.14 -0.04 3.26 3.33 1is6A1 HIS 85 HB3 -0.02 0.02 0.11 -0.04 3.20 3.27 1is6A1 HIS 85 HD2 -0.00 -0.02 0.10 -0.04 6.97 7.00 1is6A1 HIS 85 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.60 1is6A1 PHE 86 H -0.21 0.53 0.41 -0.55 8.34 8.52 1is6A1 PHE 86 HA 0.11 0.12 0.60 -0.75 4.62 4.69 1is6A1 PHE 86 HB2 0.33 -0.03 0.05 -0.04 3.15 3.46 1is6A1 PHE 86 HB3 0.26 0.09 -0.16 -0.04 3.06 3.21 1is6A1 PHE 86 HD2 0.02 0.04 -0.38 -0.04 7.28 6.93 1is6A1 PHE 86 HE2 -0.29 0.01 -0.33 -0.04 7.38 6.73 1is6A1 PHE 86 HZ -0.24 0.02 -0.29 -0.04 7.32 6.78 1is6A1 GLN 87 H 0.28 0.24 0.21 -0.55 8.47 8.66 1is6A1 GLN 87 HA 0.01 0.31 0.92 -0.75 4.36 4.84 1is6A1 GLN 87 HB2 0.14 -0.01 -0.14 -0.04 2.15 2.11 1is6A1 GLN 87 HB3 0.13 -0.00 0.06 -0.04 2.02 2.17 1is6A1 GLN 87 HG2 0.15 0.01 -0.19 -0.04 2.40 2.33 1is6A1 GLN 87 HG3 0.16 0.11 0.06 -0.04 2.39 2.68 1is6A1 GLN 87 HE21 0.11 -0.01 -0.08 -0.04 6.97 6.95 1is6A1 GLN 87 HE22 0.13 0.01 -0.12 -0.04 7.69 7.67 1is6A1 THR 88 H 0.13 0.56 0.32 -0.55 8.28 8.74 1is6A1 THR 88 HA 0.19 0.34 0.93 -0.75 4.39 5.10 1is6A1 THR 88 HB 0.20 -0.07 0.01 -0.04 4.32 4.42 1is6A1 THR 88 HG23 0.16 0.01 -0.13 -0.04 1.22 1.22 1is6A1 THR 89 H 0.15 0.54 0.35 -0.55 8.28 8.77 1is6A1 THR 89 HA 0.15 0.38 1.20 -0.75 4.39 5.37 1is6A1 THR 89 HB 0.17 -0.03 0.12 -0.04 4.32 4.53 1is6A1 THR 89 HG23 0.27 -0.00 -0.15 -0.04 1.22 1.30 1is6A1 ILE 90 H 0.20 0.60 0.41 -0.55 8.25 8.91 1is6A1 ILE 90 HA 0.28 0.38 1.05 -0.75 4.18 5.14 1is6A1 ILE 90 HB 0.25 -0.04 0.10 -0.04 1.89 2.16 1is6A1 ILE 90 HG12 0.17 0.03 -0.13 -0.04 1.49 1.51 1is6A1 ILE 90 HG13 0.16 -0.11 -0.66 -0.04 1.21 0.56 1is6A1 ILE 90 HG23 0.51 -0.01 -0.12 -0.04 0.93 1.26 1is6A1 ILE 90 HD13 0.08 -0.01 -0.16 -0.04 0.88 0.75 1is6A1 THR 91 H 0.32 0.62 0.42 -0.55 8.28 9.09 1is6A1 THR 91 HA 0.15 0.30 0.80 -0.75 4.39 4.89 1is6A1 THR 91 HB -0.08 -0.05 -0.11 -0.04 4.32 4.05 1is6A1 THR 91 HG23 -0.82 -0.01 0.11 -0.04 1.22 0.46 1is6A1 PHE 92 H -0.42 0.31 0.26 -0.55 8.34 7.94 1is6A1 PHE 92 HA 0.02 0.16 0.89 -0.75 4.62 4.93 1is6A1 PHE 92 HB2 -0.71 0.13 0.05 -0.04 3.15 2.59 1is6A1 PHE 92 HB3 -0.36 -0.02 -0.18 -0.04 3.06 2.45 1is6A1 PHE 92 HD2 -0.36 0.08 -0.32 -0.04 7.28 6.64 1is6A1 PHE 92 HE2 -1.13 0.00 -0.31 -0.04 7.38 5.90 1is6A1 PHE 92 HZ -0.35 0.13 -0.41 -0.04 7.32 6.65 1is6A1 ASP 93 H 0.06 0.44 0.30 -0.55 8.40 8.66 1is6A1 ASP 93 HA -0.14 0.21 0.74 -0.75 4.63 4.70 1is6A1 ASP 93 HB2 0.01 -0.05 0.25 -0.04 2.71 2.89 1is6A1 ASP 93 HB3 0.02 0.09 0.11 -0.04 2.70 2.88 1is6A1 THR 94 H -0.06 0.16 0.14 -0.55 8.28 7.98 1is6A1 THR 94 HA -0.09 0.24 0.02 -0.75 4.39 3.81 1is6A1 THR 94 HB -0.27 0.06 0.09 -0.04 4.32 4.16 1is6A1 THR 94 HG23 -0.09 0.02 -0.06 -0.04 1.22 1.05 1is6A1 HIS 95 H -0.01 -0.06 -0.31 -0.55 8.41 7.48 1is6A1 HIS 95 HA -0.05 0.32 1.07 -0.75 4.63 5.22 1is6A1 HIS 95 HB2 -0.01 -0.04 0.05 -0.04 3.26 3.22 1is6A1 HIS 95 HB3 -0.03 0.02 0.04 -0.04 3.20 3.19 1is6A1 HIS 95 HD2 -0.02 0.03 0.06 -0.04 6.97 6.99 1is6A1 HIS 95 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 1is6A1 THR 96 H -0.05 0.16 0.03 -0.55 8.28 7.87 1is6A1 THR 96 HA -0.11 0.18 0.97 -0.75 4.39 4.67 1is6A1 THR 96 HB -0.47 -0.07 -0.07 -0.04 4.32 3.67 1is6A1 THR 96 HG23 -0.65 0.03 -0.25 -0.04 1.22 0.31 1is6A1 PHE 97 H 0.13 0.85 0.32 -0.55 8.34 9.08 1is6A1 PHE 97 HA 0.15 0.15 0.97 -0.75 4.62 5.14 1is6A1 PHE 97 HB2 0.14 0.03 0.16 -0.04 3.15 3.44 1is6A1 PHE 97 HB3 0.11 0.01 -0.04 -0.04 3.06 3.10 1is6A1 PHE 97 HD2 0.09 0.11 -0.21 -0.04 7.28 7.23 1is6A1 PHE 97 HE2 -0.33 -0.04 -0.11 -0.04 7.38 6.85 1is6A1 PHE 97 HZ -0.74 -0.07 -0.16 -0.04 7.32 6.31 1is6A1 TYR 98 H 0.37 0.75 0.34 -0.55 8.29 9.20 1is6A1 TYR 98 HA 0.16 0.16 1.00 -0.75 4.56 5.13 1is6A1 TYR 98 HB2 0.12 -0.04 0.12 -0.04 3.06 3.21 1is6A1 TYR 98 HB3 0.12 0.04 -0.02 -0.04 2.98 3.08 1is6A1 TYR 98 HD2 0.07 0.03 -0.12 -0.04 7.15 7.08 1is6A1 TYR 98 HE2 0.04 -0.03 -0.09 -0.04 6.85 6.73 1is6A1 ILE 99 H 0.21 0.68 0.35 -0.55 8.25 8.94 1is6A1 ILE 99 HA 0.20 0.30 1.04 -0.75 4.18 4.97 1is6A1 ILE 99 HB 0.10 0.00 0.11 -0.04 1.89 2.06 1is6A1 ILE 99 HG12 0.08 -0.01 -0.15 -0.04 1.49 1.37 1is6A1 ILE 99 HG13 0.20 -0.09 -0.44 -0.04 1.21 0.84 1is6A1 ILE 99 HG23 0.09 -0.01 -0.20 -0.04 0.93 0.77 1is6A1 ILE 99 HD13 0.02 0.01 -0.23 -0.04 0.88 0.64 1is6A1 GLN 100 H 0.16 0.70 0.39 -0.55 8.47 9.18 1is6A1 GLN 100 HA 0.11 0.24 1.07 -0.75 4.36 5.03 1is6A1 GLN 100 HB2 0.13 -0.02 -0.07 -0.04 2.15 2.15 1is6A1 GLN 100 HB3 0.13 -0.09 0.16 -0.04 2.02 2.18 1is6A1 GLN 100 HG2 0.08 0.03 -0.14 -0.04 2.40 2.33 1is6A1 GLN 100 HG3 0.08 0.13 -0.05 -0.04 2.39 2.50 1is6A1 GLN 100 HE21 0.05 -0.08 -0.01 -0.04 6.97 6.89 1is6A1 GLN 100 HE22 0.05 0.38 0.02 -0.04 7.69 8.10 1is6A1 LEU 101 H 0.07 0.74 0.18 -0.55 8.37 8.81 1is6A1 LEU 101 HA 0.13 0.14 0.70 -0.75 4.35 4.57 1is6A1 LEU 101 HB2 -0.01 -0.11 -0.00 -0.04 1.64 1.48 1is6A1 LEU 101 HB3 -0.07 -0.05 0.09 -0.04 1.64 1.57 1is6A1 LEU 101 HG 0.07 0.11 -0.21 -0.04 1.64 1.56 1is6A1 LEU 101 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 1is6A1 LEU 101 HD23 0.17 0.00 -0.20 -0.04 0.89 0.83 1is6A1 SER 102 H -0.02 0.12 0.22 -0.55 8.46 8.23 1is6A1 SER 102 HA 0.07 0.14 0.38 -0.75 4.49 4.32 1is6A1 SER 102 HB2 -0.08 0.05 0.15 -0.04 3.95 4.03 1is6A1 SER 102 HB3 0.04 0.02 0.14 -0.04 3.93 4.08 1is6A1 ASN 103 H -0.07 0.02 -0.16 -0.55 8.53 7.77 1is6A1 ASN 103 HA -0.01 0.19 0.52 -0.75 4.76 4.70 1is6A1 ASN 103 HB2 -0.02 0.04 0.16 -0.04 2.88 3.02 1is6A1 ASN 103 HB3 -0.06 0.04 0.08 -0.04 2.79 2.80 1is6A1 ASN 103 HD21 -0.04 -0.03 -0.04 -0.04 7.03 6.89 1is6A1 ASN 103 HD22 -0.03 0.06 0.00 -0.04 7.74 7.73 1is6A1 GLY 104 H 0.02 0.55 -0.41 -0.55 8.43 8.04 1is6A1 GLY 104 HA2 0.03 0.04 0.27 -0.51 4.01 3.84 1is6A1 GLY 104 HA3 0.02 0.13 0.59 -0.51 4.01 4.23 1is6A1 GLU 105 H 0.01 -0.04 -0.37 -0.55 8.60 7.65 1is6A1 GLU 105 HA 0.03 0.10 0.43 -0.75 4.29 4.10 1is6A1 GLU 105 HB2 0.00 -0.11 -0.01 -0.04 2.09 1.93 1is6A1 GLU 105 HB3 0.03 0.07 0.03 -0.04 1.99 2.07 1is6A1 GLU 105 HG2 0.02 0.05 0.01 -0.04 2.34 2.38 1is6A1 GLU 105 HG3 0.00 0.02 -0.07 -0.04 2.34 2.25 1is6A1 THR 106 H 0.05 0.15 0.23 -0.55 8.28 8.16 1is6A1 THR 106 HA 0.09 0.26 1.16 -0.75 4.39 5.15 1is6A1 THR 106 HB 0.14 0.12 0.12 -0.04 4.32 4.66 1is6A1 THR 106 HG23 0.09 0.01 -0.10 -0.04 1.22 1.17 1is6A1 VAL 107 H 0.11 0.60 0.31 -0.55 8.24 8.70 1is6A1 VAL 107 HA 0.07 0.09 0.59 -0.75 4.13 4.12 1is6A1 VAL 107 HB 0.04 0.03 0.02 -0.04 2.12 2.16 1is6A1 VAL 107 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 1is6A1 VAL 107 HG23 0.02 0.00 -0.08 -0.04 0.95 0.85 1is6A1 GLU 108 H 0.08 0.20 0.19 -0.55 8.60 8.53 1is6A1 GLU 108 HA 0.07 0.36 1.10 -0.75 4.29 5.06 1is6A1 GLU 108 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 1is6A1 GLU 108 HB3 -0.07 -0.00 0.00 -0.04 1.99 1.88 1is6A1 GLU 108 HG2 0.11 -0.02 -0.05 -0.04 2.34 2.33 1is6A1 GLU 108 HG3 0.14 0.06 0.02 -0.04 2.34 2.52 1is6A1 PHE 109 H 0.14 0.52 0.30 -0.55 8.34 8.74 1is6A1 PHE 109 HA 0.01 0.17 0.81 -0.75 4.62 4.86 1is6A1 PHE 109 HB2 -0.02 0.02 -0.26 -0.04 3.15 2.85 1is6A1 PHE 109 HB3 0.03 -0.06 0.01 -0.04 3.06 2.99 1is6A1 PHE 109 HD2 -0.07 -0.04 0.00 -0.04 7.28 7.13 1is6A1 PHE 109 HE2 -0.03 0.14 -0.00 -0.04 7.38 7.45 1is6A1 PHE 109 HZ 0.03 -0.14 -0.18 -0.04 7.32 6.99 1is6A1 PRO 110 HA -0.11 0.20 0.75 -0.51 4.44 4.77 1is6A1 PRO 110 HB2 -0.18 0.02 -0.05 -0.04 2.28 2.04 1is6A1 PRO 110 HB3 -0.14 0.05 0.13 -0.04 2.02 2.02 1is6A1 PRO 110 HG2 -0.69 -0.00 0.10 -0.04 2.03 1.40 1is6A1 PRO 110 HG3 -0.25 0.06 0.09 -0.04 2.03 1.89 1is6A1 PRO 110 HD2 -0.74 0.10 0.25 -0.04 3.68 3.26 1is6A1 PRO 110 HD3 -0.17 0.15 0.16 -0.04 3.65 3.74 1is6A1 ASN 111 H -0.05 0.63 -0.10 -0.55 8.53 8.47 1is6A1 ASN 111 HA 0.27 0.10 0.59 -0.75 4.76 4.96 1is6A1 ASN 111 HB2 -0.30 -0.01 -0.30 -0.04 2.88 2.23 1is6A1 ASN 111 HB3 -0.10 0.09 -0.23 -0.04 2.79 2.51 1is6A1 ASN 111 HD21 -0.11 0.27 -0.05 -0.04 7.03 7.10 1is6A1 ASN 111 HD22 -0.17 0.26 -0.07 -0.04 7.74 7.73 1is6A1 ARG 112 H 0.02 0.36 -0.08 -0.55 8.46 8.20 1is6A1 ARG 112 HA -0.03 0.09 0.20 -0.75 4.34 3.85 1is6A1 ARG 112 HB2 0.03 -0.02 0.08 -0.04 1.90 1.95 1is6A1 ARG 112 HB3 0.00 0.01 -0.00 -0.04 1.80 1.77 1is6A1 ARG 112 HG2 -0.10 -0.00 0.01 -0.04 1.67 1.54 1is6A1 ARG 112 HG3 -0.22 0.12 -0.04 -0.04 1.67 1.48 1is6A1 ARG 112 HD2 0.05 0.03 0.03 -0.04 3.22 3.28 1is6A1 ARG 112 HD3 0.02 -0.04 0.03 -0.04 3.22 3.19 1is6A1 ASN 113 H 0.07 0.02 -0.19 -0.55 8.53 7.88 1is6A1 ASN 113 HA 0.02 0.23 0.80 -0.75 4.76 5.04 1is6A1 ASN 113 HB2 0.08 -0.08 -0.03 -0.04 2.88 2.82 1is6A1 ASN 113 HB3 0.03 0.04 0.08 -0.04 2.79 2.90 1is6A1 ASN 113 HD21 0.05 0.01 -0.11 -0.04 7.03 6.95 1is6A1 ASN 113 HD22 0.03 0.10 -0.34 -0.04 7.74 7.49 1is6A1 LYS 114 H -0.02 0.36 -0.27 -0.55 8.42 7.95 1is6A1 LYS 114 HA -0.11 0.31 0.38 -0.75 4.32 4.14 1is6A1 LYS 114 HB2 -0.05 0.12 0.05 -0.04 1.87 1.95 1is6A1 LYS 114 HB3 -0.11 -0.09 0.23 -0.04 1.79 1.78 1is6A1 LYS 114 HG2 -0.16 0.21 0.13 -0.04 1.46 1.60 1is6A1 LYS 114 HG3 -0.03 0.00 -0.17 -0.04 1.46 1.22 1is6A1 LYS 114 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1is6A1 LYS 114 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1is6A1 LYS 114 HE2 -0.15 -0.02 0.04 -0.04 2.99 2.82 1is6A1 LYS 114 HE3 -0.21 -0.01 -0.01 -0.04 2.99 2.71 1is6A1 ASP 115 H -0.01 -0.06 -0.22 -0.55 8.40 7.56 1is6A1 ASP 115 HA -0.13 0.14 0.45 -0.75 4.63 4.35 1is6A1 ASP 115 HB2 -0.04 -0.05 -0.04 -0.04 2.71 2.54 1is6A1 ASP 115 HB3 -0.58 0.03 -0.05 -0.04 2.70 2.07 1is6A1 ALA 116 H -0.21 0.11 0.16 -0.55 8.40 7.93 1is6A1 ALA 116 HA 0.04 0.21 0.85 -0.75 4.34 4.68 1is6A1 ALA 116 HB3 -0.07 0.01 0.05 -0.04 1.41 1.36 1is6A1 ALA 117 H -0.50 0.20 0.09 -0.55 8.40 7.63 1is6A1 ALA 117 HA -0.08 0.36 0.65 -0.75 4.34 4.53 1is6A1 ALA 117 HB3 -0.06 -0.01 -0.12 -0.04 1.41 1.18 1is6A1 PHE 118 H 0.11 0.45 0.20 -0.55 8.34 8.54 1is6A1 PHE 118 HA 0.03 0.10 0.81 -0.75 4.62 4.81 1is6A1 PHE 118 HB2 0.17 0.02 0.08 -0.04 3.15 3.37 1is6A1 PHE 118 HB3 0.09 0.07 0.13 -0.04 3.06 3.31 1is6A1 PHE 118 HD2 -0.31 0.01 -0.14 -0.04 7.28 6.81 1is6A1 PHE 118 HE2 -0.99 -0.00 -0.18 -0.04 7.38 6.17 1is6A1 PHE 118 HZ -0.19 -0.02 -0.16 -0.04 7.32 6.91 1is6A1 ASN 119 H 0.19 0.27 0.24 -0.55 8.53 8.68 1is6A1 ASN 119 HA 0.15 0.16 0.80 -0.75 4.76 5.12 1is6A1 ASN 119 HB2 0.08 0.04 0.15 -0.04 2.88 3.11 1is6A1 ASN 119 HB3 0.07 -0.03 0.19 -0.04 2.79 2.98 1is6A1 ASN 119 HD21 0.03 0.04 -0.03 -0.04 7.03 7.03 1is6A1 ASN 119 HD22 0.03 0.02 0.02 -0.04 7.74 7.78 1is6A1 LEU 120 H 0.21 0.36 0.06 -0.55 8.37 8.46 1is6A1 LEU 120 HA 0.13 0.29 0.94 -0.75 4.35 4.95 1is6A1 LEU 120 HB2 0.10 0.10 -0.31 -0.04 1.64 1.49 1is6A1 LEU 120 HB3 0.15 -0.16 -0.41 -0.04 1.64 1.18 1is6A1 LEU 120 HG 0.35 -0.01 -0.50 -0.04 1.64 1.43 1is6A1 LEU 120 HD13 0.08 0.04 -0.10 -0.04 0.93 0.90 1is6A1 LEU 120 HD23 0.05 -0.00 -0.33 -0.04 0.89 0.56 1is6A1 ILE 121 H 0.14 0.65 0.30 -0.55 8.25 8.78 1is6A1 ILE 121 HA 0.07 0.29 0.99 -0.75 4.18 4.78 1is6A1 ILE 121 HB 0.06 -0.03 0.17 -0.04 1.89 2.05 1is6A1 ILE 121 HG12 0.00 -0.01 -0.03 -0.04 1.49 1.41 1is6A1 ILE 121 HG13 0.16 0.02 -0.12 -0.04 1.21 1.23 1is6A1 ILE 121 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.78 1is6A1 ILE 121 HD13 0.09 0.01 -0.12 -0.04 0.88 0.82 1is6A1 TYR 122 H -0.08 0.54 0.29 -0.55 8.29 8.49 1is6A1 TYR 122 HA 0.03 0.22 0.61 -0.75 4.56 4.66 1is6A1 TYR 122 HB2 0.03 0.18 0.07 -0.04 3.06 3.30 1is6A1 TYR 122 HB3 0.03 -0.04 -0.24 -0.04 2.98 2.69 1is6A1 TYR 122 HD2 0.04 0.06 -0.47 -0.04 7.15 6.74 1is6A1 TYR 122 HE2 0.04 -0.00 -0.27 -0.04 6.85 6.58 1is6A1 LEU 123 H 0.18 0.58 0.33 -0.55 8.37 8.91 1is6A1 LEU 123 HA 0.05 0.35 1.08 -0.75 4.35 5.08 1is6A1 LEU 123 HB2 0.08 -0.04 -0.01 -0.04 1.64 1.64 1is6A1 LEU 123 HB3 0.08 -0.07 0.12 -0.04 1.64 1.74 1is6A1 LEU 123 HG 0.17 0.16 0.01 -0.04 1.64 1.94 1is6A1 LEU 123 HD13 0.09 -0.03 -0.25 -0.04 0.93 0.71 1is6A1 LEU 123 HD23 0.02 -0.06 -0.40 -0.04 0.89 0.42 1is6A1 ALA 124 H 0.12 0.45 0.30 -0.55 8.40 8.73 1is6A1 ALA 124 HA 0.15 0.19 0.85 -0.75 4.34 4.77 1is6A1 ALA 124 HB3 0.25 -0.01 -0.03 -0.04 1.41 1.58 1is6A1 GLY 125 H 0.09 0.17 0.20 -0.55 8.43 8.34 1is6A1 GLY 125 HA2 0.07 0.04 0.40 -0.51 4.01 4.00 1is6A1 GLY 125 HA3 0.10 0.11 0.81 -0.51 4.01 4.52 1is6A1 ASP 126 H 0.13 0.62 0.39 -0.55 8.40 8.99 1is6A1 ASP 126 HA 0.01 0.23 0.51 -0.75 4.63 4.62 1is6A1 ASP 126 HB2 0.08 -0.06 0.24 -0.04 2.71 2.93 1is6A1 ASP 126 HB3 -0.01 0.01 0.21 -0.04 2.70 2.87 1is6A1 ALA 127 H -0.04 0.64 0.12 -0.55 8.40 8.57 1is6A1 ALA 127 HA -0.20 0.07 0.57 -0.75 4.34 4.02 1is6A1 ALA 127 HB3 -0.70 0.01 -0.12 -0.04 1.41 0.56 1is6A1 ARG 128 H -0.15 0.49 0.29 -0.55 8.46 8.55 1is6A1 ARG 128 HA -0.05 0.13 0.62 -0.75 4.34 4.28 1is6A1 ARG 128 HB2 -0.05 0.08 0.13 -0.04 1.90 2.01 1is6A1 ARG 128 HB3 -0.06 0.07 -0.05 -0.04 1.80 1.73 1is6A1 ARG 128 HG2 -0.12 0.05 0.04 -0.04 1.67 1.60 1is6A1 ARG 128 HG3 -0.10 -0.02 -0.13 -0.04 1.67 1.37 1is6A1 ARG 128 HD2 -0.05 0.04 -0.04 -0.04 3.22 3.13 1is6A1 ARG 128 HD3 -0.06 -0.01 -0.09 -0.04 3.22 3.02 1is6A1 LEU 129 H -0.05 0.19 0.19 -0.55 8.37 8.16 1is6A1 LEU 129 HA -0.19 0.18 1.10 -0.75 4.35 4.69 1is6A1 LEU 129 HB2 -0.04 -0.02 0.11 -0.04 1.64 1.65 1is6A1 LEU 129 HB3 -0.11 0.07 0.13 -0.04 1.64 1.68 1is6A1 LEU 129 HG 0.00 -0.06 -0.09 -0.04 1.64 1.45 1is6A1 LEU 129 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.79 1is6A1 LEU 129 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.69 1is6A1 THR 130 H -0.19 0.58 0.33 -0.55 8.28 8.45 1is6A1 THR 130 HA 0.00 0.21 0.89 -0.75 4.39 4.74 1is6A1 THR 130 HB 0.10 0.01 0.02 -0.04 4.32 4.41 1is6A1 THR 130 HG23 -0.02 -0.01 -0.21 -0.04 1.22 0.95 1is6A1 PHE 131 H -0.25 0.28 0.32 -0.55 8.34 8.14 1is6A1 PHE 131 HA -0.02 0.17 0.49 -0.75 4.62 4.51 1is6A1 PHE 131 HB2 -0.02 0.02 0.11 -0.04 3.15 3.22 1is6A1 PHE 131 HB3 -0.03 0.10 -0.16 -0.04 3.06 2.93 1is6A1 PHE 131 HD2 -0.03 0.01 -0.26 -0.04 7.28 6.97 1is6A1 PHE 131 HE2 -0.03 0.02 -0.14 -0.04 7.38 7.18 1is6A1 PHE 131 HZ -0.02 0.02 -0.15 -0.04 7.32 7.13 1is6A1 VAL 132 H 0.19 0.34 0.20 -0.55 8.24 8.41 1is6A1 VAL 132 HA -0.09 0.30 0.88 -0.75 4.13 4.46 1is6A1 VAL 132 HB -0.05 0.02 -0.15 -0.04 2.12 1.90 1is6A1 VAL 132 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 1is6A1 VAL 132 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.75 1is6A1 ARG 133 H 0.06 0.64 0.36 -0.55 8.46 8.96 1is6A1 ARG 133 HA 0.08 0.19 0.82 -0.75 4.34 4.67 1is6A1 ARG 133 HB2 0.12 -0.07 0.17 -0.04 1.90 2.07 1is6A1 ARG 133 HB3 0.08 0.01 0.02 -0.04 1.80 1.87 1is6A1 ARG 133 HG2 0.11 0.12 -0.03 -0.04 1.67 1.83 1is6A1 ARG 133 HG3 0.24 -0.04 -0.19 -0.04 1.67 1.64 1is6A1 ARG 133 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 1is6A1 ARG 133 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 1is6A1 LEU 134 H 0.04 0.31 0.04 -0.55 8.37 8.21 1is6A1 LEU 134 HA -0.01 0.28 0.93 -0.75 4.35 4.80 1is6A1 LEU 134 HB2 -0.05 -0.01 -0.05 -0.04 1.64 1.49 1is6A1 LEU 134 HB3 0.02 -0.01 0.10 -0.04 1.64 1.70 1is6A1 LEU 134 HG 0.07 0.03 -0.19 -0.04 1.64 1.51 1is6A1 LEU 134 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.67 1is6A1 LEU 134 HD23 0.06 0.02 -0.15 -0.04 0.89 0.77 1is6A1 GLU 135 H 0.11 0.40 0.15 -0.55 8.60 8.72 1is6A1 GLU 135 HA 0.09 0.17 0.45 -0.75 4.29 4.25 1is6A1 GLU 135 HB2 0.06 0.02 0.07 -0.04 2.09 2.21 1is6A1 GLU 135 HB3 0.06 0.12 -0.18 -0.04 1.99 1.95 1is6A1 GLU 135 HG2 0.08 -0.04 -0.19 -0.04 2.34 2.15 1is6A1 GLU 135 HG3 0.09 0.01 0.02 -0.04 2.34 2.41