============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 26 1.040 10.152 74.940 51.891 -99.200 -91.000 TRP6 26 1.020 11.833 74.120 50.441 -99.200 -91.000 HIS 40 0.900 24.473 82.734 52.232 -99.200 -91.000 TYR 51 0.840 27.935 62.608 48.562 -99.200 -91.000 PHE 81 1.000 20.089 76.495 39.659 -99.200 -91.000 HIS 110 0.900 9.010 61.889 49.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q86P1 SER 1 HA 0.00 -0.00 0.11 -0.75 4.49 3.85 1q86P1 SER 1 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 1q86P1 SER 1 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 1q86P1 LYS 2 H 0.01 0.17 0.08 -0.55 8.42 8.12 1q86P1 LYS 2 HA 0.00 0.02 0.54 -0.75 4.32 4.13 1q86P1 LYS 2 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 1q86P1 LYS 2 HB3 0.01 -0.14 -0.00 -0.04 1.79 1.62 1q86P1 LYS 2 HG2 0.02 0.08 0.03 -0.04 1.46 1.54 1q86P1 LYS 2 HG3 0.03 0.01 -0.03 -0.04 1.46 1.43 1q86P1 LYS 2 HD2 0.04 -0.11 0.01 -0.04 1.69 1.59 1q86P1 LYS 2 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.58 1q86P1 LYS 2 HE2 0.04 0.06 -0.08 -0.04 2.99 2.96 1q86P1 LYS 2 HE3 0.08 0.10 0.03 -0.04 2.99 3.16 1q86P1 THR 3 H -0.00 0.02 0.18 -0.55 8.28 7.93 1q86P1 THR 3 HA -0.00 0.25 0.71 -0.75 4.39 4.59 1q86P1 THR 3 HB -0.00 -0.06 0.15 -0.04 4.32 4.37 1q86P1 THR 3 HG23 -0.00 -0.02 -0.16 -0.04 1.22 1.00 1q86P1 ASN 4 H 0.00 0.01 0.09 -0.55 8.53 8.09 1q86P1 ASN 4 HA 0.00 0.15 0.46 -0.75 4.76 4.62 1q86P1 ASN 4 HB2 0.00 0.08 0.16 -0.04 2.88 3.09 1q86P1 ASN 4 HB3 0.01 -0.04 0.14 -0.04 2.79 2.86 1q86P1 ASN 4 HD21 0.00 0.05 0.05 -0.04 7.03 7.10 1q86P1 ASN 4 HD22 0.01 0.10 0.06 -0.04 7.74 7.86 1q86P1 PRO 5 HA -0.00 0.18 0.48 -0.51 4.44 4.59 1q86P1 PRO 5 HB2 -0.00 -0.02 0.06 -0.04 2.28 2.28 1q86P1 PRO 5 HB3 -0.00 0.08 0.10 -0.04 2.02 2.16 1q86P1 PRO 5 HG2 -0.00 0.03 0.11 -0.04 2.03 2.14 1q86P1 PRO 5 HG3 -0.00 0.18 0.12 -0.04 2.03 2.29 1q86P1 PRO 5 HD2 0.00 -0.01 0.27 -0.04 3.68 3.90 1q86P1 PRO 5 HD3 0.00 0.24 0.31 -0.04 3.65 4.15 1q86P1 ARG 6 H -0.00 0.15 -0.04 -0.55 8.46 8.02 1q86P1 ARG 6 HA -0.01 0.12 0.43 -0.75 4.34 4.13 1q86P1 ARG 6 HB2 -0.00 -0.06 0.11 -0.04 1.90 1.91 1q86P1 ARG 6 HB3 -0.00 0.05 0.04 -0.04 1.80 1.84 1q86P1 ARG 6 HG2 -0.00 0.01 0.06 -0.04 1.67 1.70 1q86P1 ARG 6 HG3 0.00 0.01 0.10 -0.04 1.67 1.73 1q86P1 ARG 6 HD2 0.00 0.03 0.04 -0.04 3.22 3.25 1q86P1 ARG 6 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1q86P1 LEU 7 H 0.00 0.07 -0.14 -0.55 8.37 7.76 1q86P1 LEU 7 HA -0.00 0.04 0.37 -0.75 4.35 4.01 1q86P1 LEU 7 HB2 0.02 -0.02 0.10 -0.04 1.64 1.69 1q86P1 LEU 7 HB3 0.02 0.03 0.04 -0.04 1.64 1.68 1q86P1 LEU 7 HG 0.03 0.04 -0.23 -0.04 1.64 1.44 1q86P1 LEU 7 HD13 0.03 0.00 0.04 -0.04 0.93 0.96 1q86P1 LEU 7 HD23 0.08 0.03 -0.01 -0.04 0.89 0.95 1q86P1 SER 8 H 0.00 0.29 -0.55 -0.55 8.46 7.66 1q86P1 SER 8 HA 0.01 0.07 0.36 -0.75 4.49 4.16 1q86P1 SER 8 HB2 0.00 0.10 0.01 -0.04 3.95 4.02 1q86P1 SER 8 HB3 0.00 0.08 0.14 -0.04 3.93 4.11 1q86P1 SER 9 H -0.01 0.47 -0.15 -0.55 8.46 8.23 1q86P1 SER 9 HA -0.01 0.06 0.54 -0.75 4.49 4.32 1q86P1 SER 9 HB2 -0.01 0.03 0.16 -0.04 3.95 4.08 1q86P1 SER 9 HB3 -0.02 -0.05 0.04 -0.04 3.93 3.86 1q86P1 LEU 10 H -0.02 0.71 0.01 -0.55 8.37 8.52 1q86P1 LEU 10 HA -0.05 -0.02 0.38 -0.75 4.35 3.90 1q86P1 LEU 10 HB2 -0.04 -0.05 0.09 -0.04 1.64 1.60 1q86P1 LEU 10 HB3 -0.03 0.12 0.16 -0.04 1.64 1.85 1q86P1 LEU 10 HG -0.06 0.07 -0.41 -0.04 1.64 1.20 1q86P1 LEU 10 HD13 -0.11 -0.04 -0.03 -0.04 0.93 0.71 1q86P1 LEU 10 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.78 1q86P1 ILE 11 H -0.02 0.55 -0.30 -0.55 8.25 7.93 1q86P1 ILE 11 HA -0.02 -0.02 0.35 -0.75 4.18 3.74 1q86P1 ILE 11 HB -0.00 0.18 0.12 -0.04 1.89 2.15 1q86P1 ILE 11 HG12 -0.01 -0.05 0.01 -0.04 1.49 1.40 1q86P1 ILE 11 HG13 -0.01 0.05 0.05 -0.04 1.21 1.26 1q86P1 ILE 11 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 1q86P1 ILE 11 HD13 0.02 0.01 -0.17 -0.04 0.88 0.70 1q86P1 ALA 12 H -0.01 0.36 -0.20 -0.55 8.40 8.00 1q86P1 ALA 12 HA -0.00 0.02 0.43 -0.75 4.34 4.04 1q86P1 ALA 12 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 1q86P1 ASP 13 H -0.04 0.57 -0.23 -0.55 8.40 8.16 1q86P1 ASP 13 HA -0.03 0.02 0.47 -0.75 4.63 4.33 1q86P1 ASP 13 HB2 -0.08 0.10 0.15 -0.04 2.71 2.84 1q86P1 ASP 13 HB3 -0.09 -0.04 -0.01 -0.04 2.70 2.52 1q86P1 LEU 14 H -0.07 0.69 -0.01 -0.55 8.37 8.43 1q86P1 LEU 14 HA -0.17 -0.04 0.31 -0.75 4.35 3.69 1q86P1 LEU 14 HB2 -0.02 0.15 0.13 -0.04 1.64 1.86 1q86P1 LEU 14 HB3 0.05 0.10 -0.04 -0.04 1.64 1.70 1q86P1 LEU 14 HG -0.17 0.00 -0.05 -0.04 1.64 1.38 1q86P1 LEU 14 HD13 -0.03 -0.02 -0.20 -0.04 0.93 0.63 1q86P1 LEU 14 HD23 -0.21 -0.02 -0.01 -0.04 0.89 0.60 1q86P1 LYS 15 H 0.00 0.37 -0.61 -0.55 8.42 7.63 1q86P1 LYS 15 HA 0.06 0.03 0.46 -0.75 4.32 4.12 1q86P1 LYS 15 HB2 0.01 0.16 0.20 -0.04 1.87 2.20 1q86P1 LYS 15 HB3 0.03 -0.04 -0.01 -0.04 1.79 1.72 1q86P1 LYS 15 HG2 0.03 -0.05 -0.02 -0.04 1.46 1.37 1q86P1 LYS 15 HG3 0.02 0.25 0.03 -0.04 1.46 1.72 1q86P1 LYS 15 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1q86P1 LYS 15 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.61 1q86P1 LYS 15 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.88 1q86P1 LYS 15 HE3 0.01 0.02 -0.11 -0.04 2.99 2.88 1q86P1 SER 16 H 0.01 0.55 0.11 -0.55 8.46 8.59 1q86P1 SER 16 HA 0.02 -0.02 0.37 -0.75 4.49 4.11 1q86P1 SER 16 HB2 0.00 0.04 0.18 -0.04 3.95 4.14 1q86P1 SER 16 HB3 -0.00 0.10 0.14 -0.04 3.93 4.12 1q86P1 ALA 17 H 0.03 0.34 -0.76 -0.55 8.40 7.46 1q86P1 ALA 17 HA 0.08 0.01 0.61 -0.75 4.34 4.29 1q86P1 ALA 17 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 1q86P1 ALA 18 H 0.16 0.36 -0.04 -0.55 8.40 8.33 1q86P1 ALA 18 HA 0.15 -0.02 0.39 -0.75 4.34 4.11 1q86P1 ALA 18 HB3 0.14 -0.05 0.06 -0.04 1.41 1.51 1q86P1 ARG 19 H 0.07 0.38 -0.24 -0.55 8.46 8.12 1q86P1 ARG 19 HA 0.03 0.07 0.54 -0.75 4.34 4.23 1q86P1 ARG 19 HB2 0.03 -0.04 0.05 -0.04 1.90 1.90 1q86P1 ARG 19 HB3 0.02 -0.04 -0.05 -0.04 1.80 1.69 1q86P1 ARG 19 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.60 1q86P1 ARG 19 HG3 0.04 0.02 -0.08 -0.04 1.67 1.60 1q86P1 ARG 19 HD2 0.02 -0.03 -0.14 -0.04 3.22 3.03 1q86P1 ARG 19 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 1q86P1 SER 20 H 0.04 0.27 -0.03 -0.55 8.46 8.19 1q86P1 SER 20 HA 0.03 -0.04 0.43 -0.75 4.49 4.15 1q86P1 SER 20 HB2 0.05 -0.04 0.31 -0.04 3.95 4.22 1q86P1 SER 20 HB3 0.03 -0.09 0.09 -0.04 3.93 3.91 1q86P1 SER 21 H 0.07 0.13 0.12 -0.55 8.46 8.23 1q86P1 SER 21 HA 0.04 -0.05 0.38 -0.75 4.49 4.11 1q86P1 SER 21 HB2 0.14 0.31 0.11 -0.04 3.95 4.47 1q86P1 SER 21 HB3 0.08 -0.21 -0.14 -0.04 3.93 3.62 1q86P1 GLY 22 H 0.02 -0.00 0.11 -0.55 8.43 8.01 1q86P1 GLY 22 HA2 -0.00 0.26 0.51 -0.51 4.01 4.27 1q86P1 GLY 22 HA3 -0.01 -0.10 0.37 -0.51 4.01 3.77 1q86P1 GLY 23 H 0.02 0.13 -0.65 -0.55 8.43 7.39 1q86P1 GLY 23 HA2 -0.20 0.09 0.28 -0.51 4.01 3.66 1q86P1 GLY 23 HA3 -0.15 -0.01 0.14 -0.51 4.01 3.48 1q86P1 ALA 24 H -0.25 0.05 0.28 -0.55 8.40 7.93 1q86P1 ALA 24 HA -0.05 0.26 0.89 -0.75 4.34 4.68 1q86P1 ALA 24 HB3 -0.09 0.04 0.08 -0.04 1.41 1.39 1q86P1 VAL 25 H -0.39 0.12 0.19 -0.55 8.24 7.61 1q86P1 VAL 25 HA -0.14 0.13 0.45 -0.75 4.13 3.81 1q86P1 VAL 25 HB -0.38 0.00 -0.07 -0.04 2.12 1.63 1q86P1 VAL 25 HG13 -0.28 0.03 0.02 -0.04 0.97 0.70 1q86P1 VAL 25 HG23 -1.50 0.01 0.04 -0.04 0.95 -0.55 1q86P1 TRP 26 H -0.35 0.14 -0.20 -0.55 7.97 7.00 1q86P1 TRP 26 HA -0.01 0.03 0.38 -0.75 4.62 4.26 1q86P1 TRP 26 HB2 -0.01 0.06 -0.03 -0.04 3.23 3.21 1q86P1 TRP 26 HB3 -0.01 0.20 0.10 -0.04 3.23 3.48 1q86P1 TRP 26 HD1 0.00 0.16 -0.16 -0.04 7.22 7.18 1q86P1 TRP 26 HE1 0.01 0.12 -0.01 -0.04 10.20 10.28 1q86P1 TRP 26 HE3 -0.01 -0.01 -0.28 -0.04 7.59 7.24 1q86P1 TRP 26 HZ2 0.01 0.16 -0.18 -0.04 7.44 7.39 1q86P1 TRP 26 HZ3 -0.00 -0.00 -0.18 -0.04 7.13 6.91 1q86P1 TRP 26 HH2 0.01 0.02 -0.17 -0.04 7.19 7.01 1q86P1 GLY 27 H 0.12 0.17 -0.40 -0.55 8.43 7.78 1q86P1 GLY 27 HA2 0.09 0.07 0.37 -0.51 4.01 4.03 1q86P1 GLY 27 HA3 0.06 0.14 0.24 -0.51 4.01 3.94 1q86P1 ASP 28 H 0.04 0.25 -0.49 -0.55 8.40 7.66 1q86P1 ASP 28 HA 0.01 0.06 0.49 -0.75 4.63 4.44 1q86P1 ASP 28 HB2 -0.02 0.25 0.18 -0.04 2.71 3.08 1q86P1 ASP 28 HB3 -0.00 0.06 0.12 -0.04 2.70 2.83 1q86P1 VAL 29 H 0.12 0.62 -0.04 -0.55 8.24 8.40 1q86P1 VAL 29 HA 0.03 0.04 0.50 -0.75 4.13 3.95 1q86P1 VAL 29 HB 0.22 0.07 0.07 -0.04 2.12 2.43 1q86P1 VAL 29 HG13 0.03 -0.03 -0.10 -0.04 0.97 0.83 1q86P1 VAL 29 HG23 0.18 0.07 -0.05 -0.04 0.95 1.12 1q86P1 ALA 30 H 0.08 0.47 -0.33 -0.55 8.40 8.07 1q86P1 ALA 30 HA 0.01 -0.02 0.34 -0.75 4.34 3.91 1q86P1 ALA 30 HB3 0.04 0.04 0.01 -0.04 1.41 1.46 1q86P1 GLU 31 H 0.02 0.36 -0.34 -0.55 8.60 8.10 1q86P1 GLU 31 HA 0.02 0.04 0.41 -0.75 4.29 4.00 1q86P1 GLU 31 HB2 0.01 0.10 0.16 -0.04 2.09 2.32 1q86P1 GLU 31 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.92 1q86P1 GLU 31 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 1q86P1 GLU 31 HG3 0.02 0.13 0.09 -0.04 2.34 2.53 1q86P1 ARG 32 H -0.01 0.43 -0.12 -0.55 8.46 8.22 1q86P1 ARG 32 HA 0.00 -0.00 0.29 -0.75 4.34 3.88 1q86P1 ARG 32 HB2 -0.02 -0.02 0.13 -0.04 1.90 1.95 1q86P1 ARG 32 HB3 -0.05 0.04 0.17 -0.04 1.80 1.91 1q86P1 ARG 32 HG2 -0.03 -0.07 0.02 -0.04 1.67 1.56 1q86P1 ARG 32 HG3 -0.13 0.08 -0.04 -0.04 1.67 1.53 1q86P1 ARG 32 HD2 0.06 0.19 -0.15 -0.04 3.22 3.28 1q86P1 ARG 32 HD3 0.04 0.00 -0.01 -0.04 3.22 3.22 1q86P1 LEU 33 H -0.08 0.42 -0.44 -0.55 8.37 7.71 1q86P1 LEU 33 HA -0.72 0.04 0.44 -0.75 4.35 3.35 1q86P1 LEU 33 HB2 -0.05 0.12 0.09 -0.04 1.64 1.76 1q86P1 LEU 33 HB3 -0.07 -0.12 0.02 -0.04 1.64 1.44 1q86P1 LEU 33 HG -0.12 0.32 0.05 -0.04 1.64 1.85 1q86P1 LEU 33 HD13 -0.06 -0.06 -0.08 -0.04 0.93 0.69 1q86P1 LEU 33 HD23 -0.35 -0.04 -0.09 -0.04 0.89 0.36 1q86P1 GLU 34 H 0.02 0.44 -0.21 -0.55 8.60 8.30 1q86P1 GLU 34 HA 0.07 -0.03 0.50 -0.75 4.29 4.06 1q86P1 GLU 34 HB2 0.03 0.14 0.19 -0.04 2.09 2.40 1q86P1 GLU 34 HB3 0.03 -0.09 0.04 -0.04 1.99 1.93 1q86P1 GLU 34 HG2 0.03 -0.06 0.04 -0.04 2.34 2.30 1q86P1 GLU 34 HG3 0.02 0.05 0.01 -0.04 2.34 2.38 1q86P1 LYS 35 H 0.13 0.30 -0.59 -0.55 8.42 7.71 1q86P1 LYS 35 HA 0.06 0.04 0.58 -0.75 4.32 4.24 1q86P1 LYS 35 HB2 0.12 0.28 0.08 -0.04 1.87 2.31 1q86P1 LYS 35 HB3 0.07 -0.09 0.06 -0.04 1.79 1.79 1q86P1 LYS 35 HG2 0.04 -0.05 -0.03 -0.04 1.46 1.38 1q86P1 LYS 35 HG3 0.04 0.12 -0.09 -0.04 1.46 1.49 1q86P1 LYS 35 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.64 1q86P1 LYS 35 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 1q86P1 LYS 35 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 1q86P1 LYS 35 HE3 0.02 -0.01 -0.09 -0.04 2.99 2.87 1q86P1 PRO 36 HA -0.08 0.01 0.41 -0.51 4.44 4.27 1q86P1 PRO 36 HB2 -0.03 -0.07 0.07 -0.04 2.28 2.21 1q86P1 PRO 36 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.03 1q86P1 PRO 36 HG2 -0.00 0.03 0.09 -0.04 2.03 2.10 1q86P1 PRO 36 HG3 -0.01 0.07 0.11 -0.04 2.03 2.16 1q86P1 PRO 36 HD2 0.03 0.09 0.18 -0.04 3.68 3.94 1q86P1 PRO 36 HD3 0.02 0.20 0.21 -0.04 3.65 4.03 1q86P1 ARG 37 H -0.20 0.11 0.19 -0.55 8.46 8.00 1q86P1 ARG 37 HA -1.08 0.18 0.42 -0.75 4.34 3.11 1q86P1 ARG 37 HB2 -0.14 -0.06 0.13 -0.04 1.90 1.78 1q86P1 ARG 37 HB3 -0.17 0.00 0.02 -0.04 1.80 1.61 1q86P1 ARG 37 HG2 -0.22 0.05 0.09 -0.04 1.67 1.55 1q86P1 ARG 37 HG3 -0.17 0.03 0.13 -0.04 1.67 1.62 1q86P1 ARG 37 HD2 -0.05 -0.04 0.06 -0.04 3.22 3.14 1q86P1 ARG 37 HD3 -0.07 0.00 0.05 -0.04 3.22 3.16 1q86P1 ARG 38 H -0.10 0.03 -0.21 -0.55 8.46 7.62 1q86P1 ARG 38 HA -0.04 0.05 0.35 -0.75 4.34 3.95 1q86P1 ARG 38 HB2 -0.02 0.03 0.03 -0.04 1.90 1.91 1q86P1 ARG 38 HB3 -0.03 -0.04 0.08 -0.04 1.80 1.76 1q86P1 ARG 38 HG2 -0.04 -0.09 0.00 -0.04 1.67 1.50 1q86P1 ARG 38 HG3 -0.02 0.08 -0.11 -0.04 1.67 1.58 1q86P1 ARG 38 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1q86P1 ARG 38 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.15 1q86P1 THR 39 H -0.03 0.27 -0.44 -0.55 8.28 7.53 1q86P1 THR 39 HA 0.03 0.03 0.49 -0.75 4.39 4.19 1q86P1 THR 39 HB 0.06 -0.05 0.07 -0.04 4.32 4.36 1q86P1 THR 39 HG23 0.02 -0.05 -0.01 -0.04 1.22 1.13 1q86P1 HIS 40 H 0.08 0.35 -0.35 -0.55 8.41 7.94 1q86P1 HIS 40 HA -0.00 0.09 0.46 -0.75 4.63 4.43 1q86P1 HIS 40 HB2 -0.01 0.11 0.12 -0.04 3.26 3.44 1q86P1 HIS 40 HB3 -0.01 -0.15 0.21 -0.04 3.20 3.20 1q86P1 HIS 40 HD2 -0.00 -0.09 -0.22 -0.04 6.97 6.62 1q86P1 HIS 40 HE1 -0.01 -0.06 0.10 -0.04 7.75 7.74 1q86P1 ALA 41 H 0.03 0.31 0.15 -0.55 8.40 8.34 1q86P1 ALA 41 HA 0.03 0.15 0.61 -0.75 4.34 4.37 1q86P1 ALA 41 HB3 -0.00 -0.03 -0.13 -0.04 1.41 1.20 1q86P1 GLU 42 H 0.02 0.22 0.05 -0.55 8.60 8.34 1q86P1 GLU 42 HA 0.00 0.21 0.83 -0.75 4.29 4.58 1q86P1 GLU 42 HB2 0.02 0.01 0.20 -0.04 2.09 2.28 1q86P1 GLU 42 HB3 0.01 -0.07 0.07 -0.04 1.99 1.96 1q86P1 GLU 42 HG2 0.01 -0.00 -0.11 -0.04 2.34 2.20 1q86P1 GLU 42 HG3 0.03 0.17 -0.35 -0.04 2.34 2.14 1q86P1 VAL 43 H 0.00 0.53 0.17 -0.55 8.24 8.39 1q86P1 VAL 43 HA 0.02 0.22 1.04 -0.75 4.13 4.65 1q86P1 VAL 43 HB 0.02 -0.04 -0.05 -0.04 2.12 2.01 1q86P1 VAL 43 HG13 0.04 0.08 -0.03 -0.04 0.97 1.03 1q86P1 VAL 43 HG23 0.02 0.01 -0.20 -0.04 0.95 0.74 1q86P1 ASN 44 H 0.03 0.18 0.21 -0.55 8.53 8.40 1q86P1 ASN 44 HA 0.03 0.29 1.01 -0.75 4.76 5.34 1q86P1 ASN 44 HB2 0.02 0.01 0.11 -0.04 2.88 2.97 1q86P1 ASN 44 HB3 0.02 0.15 0.22 -0.04 2.79 3.13 1q86P1 ASN 44 HD21 0.01 0.06 -0.04 -0.04 7.03 7.02 1q86P1 ASN 44 HD22 0.02 0.04 0.01 -0.04 7.74 7.76 1q86P1 LEU 45 H 0.03 0.30 0.29 -0.55 8.37 8.44 1q86P1 LEU 45 HA 0.04 -0.00 0.32 -0.75 4.35 3.95 1q86P1 LEU 45 HB2 0.02 0.20 -0.29 -0.04 1.64 1.52 1q86P1 LEU 45 HB3 0.02 -0.02 -0.33 -0.04 1.64 1.27 1q86P1 LEU 45 HG 0.04 0.05 0.06 -0.04 1.64 1.75 1q86P1 LEU 45 HD13 0.02 0.04 -0.13 -0.04 0.93 0.83 1q86P1 LEU 45 HD23 0.06 -0.02 -0.14 -0.04 0.89 0.75 1q86P1 GLY 46 H 0.01 0.45 -0.05 -0.55 8.43 8.30 1q86P1 GLY 46 HA2 -0.02 0.11 0.32 -0.51 4.01 3.90 1q86P1 GLY 46 HA3 -0.01 0.01 0.26 -0.51 4.01 3.76 1q86P1 ARG 47 H 0.00 0.25 -0.56 -0.55 8.46 7.60 1q86P1 ARG 47 HA -0.08 0.14 0.60 -0.75 4.34 4.25 1q86P1 ARG 47 HB2 0.03 -0.07 0.06 -0.04 1.90 1.88 1q86P1 ARG 47 HB3 0.05 0.01 0.07 -0.04 1.80 1.89 1q86P1 ARG 47 HG2 0.21 -0.01 -0.15 -0.04 1.67 1.68 1q86P1 ARG 47 HG3 0.14 0.01 0.01 -0.04 1.67 1.79 1q86P1 ARG 47 HD2 0.09 -0.09 -0.07 -0.04 3.22 3.10 1q86P1 ARG 47 HD3 0.15 0.05 -0.03 -0.04 3.22 3.34 1q86P1 ILE 48 H 0.03 0.24 0.02 -0.55 8.25 7.99 1q86P1 ILE 48 HA 0.07 0.04 0.27 -0.75 4.18 3.80 1q86P1 ILE 48 HB 0.04 0.05 0.04 -0.04 1.89 1.98 1q86P1 ILE 48 HG12 0.06 0.01 -0.10 -0.04 1.49 1.42 1q86P1 ILE 48 HG13 0.05 0.05 -0.01 -0.04 1.21 1.26 1q86P1 ILE 48 HG23 0.06 -0.00 -0.17 -0.04 0.93 0.77 1q86P1 ILE 48 HD13 0.08 -0.02 -0.18 -0.04 0.88 0.71 1q86P1 GLU 49 H -0.01 0.55 -0.28 -0.55 8.60 8.31 1q86P1 GLU 49 HA -0.01 -0.05 0.38 -0.75 4.29 3.86 1q86P1 GLU 49 HB2 -0.01 -0.11 0.18 -0.04 2.09 2.11 1q86P1 GLU 49 HB3 -0.03 0.10 0.05 -0.04 1.99 2.07 1q86P1 GLU 49 HG2 -0.03 0.09 0.04 -0.04 2.34 2.40 1q86P1 GLU 49 HG3 -0.05 0.08 -0.27 -0.04 2.34 2.06 1q86P1 ARG 50 H -0.14 0.28 -0.35 -0.55 8.46 7.70 1q86P1 ARG 50 HA -0.17 0.05 0.53 -0.75 4.34 3.99 1q86P1 ARG 50 HB2 -0.27 0.03 0.18 -0.04 1.90 1.80 1q86P1 ARG 50 HB3 -0.66 0.07 0.18 -0.04 1.80 1.34 1q86P1 ARG 50 HG2 -0.83 0.03 -0.05 -0.04 1.67 0.78 1q86P1 ARG 50 HG3 -0.28 -0.05 0.09 -0.04 1.67 1.39 1q86P1 ARG 50 HD2 -0.94 -0.01 -0.01 -0.04 3.22 2.22 1q86P1 ARG 50 HD3 -0.25 -0.03 0.01 -0.04 3.22 2.90 1q86P1 TYR 51 H -0.03 0.27 -0.13 -0.55 8.29 7.85 1q86P1 TYR 51 HA 0.01 0.26 1.07 -0.75 4.56 5.14 1q86P1 TYR 51 HB2 0.01 -0.03 -0.06 -0.04 3.06 2.94 1q86P1 TYR 51 HB3 0.01 -0.03 0.10 -0.04 2.98 3.02 1q86P1 TYR 51 HD2 0.01 0.03 -0.05 -0.04 7.15 7.10 1q86P1 TYR 51 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.76 1q86P1 ALA 52 H 0.06 0.34 -0.01 -0.55 8.40 8.24 1q86P1 ALA 52 HA 0.07 0.12 0.66 -0.75 4.34 4.44 1q86P1 ALA 52 HB3 0.05 -0.04 0.02 -0.04 1.41 1.40 1q86P1 GLN 53 H 0.05 0.30 0.11 -0.55 8.47 8.38 1q86P1 GLN 53 HA 0.03 0.05 0.56 -0.75 4.36 4.24 1q86P1 GLN 53 HB2 0.03 -0.01 0.00 -0.04 2.15 2.13 1q86P1 GLN 53 HB3 0.04 0.12 -0.20 -0.04 2.02 1.94 1q86P1 GLN 53 HG2 0.04 -0.04 -0.06 -0.04 2.40 2.30 1q86P1 GLN 53 HG3 0.04 0.06 -0.13 -0.04 2.39 2.31 1q86P1 GLN 53 HE21 0.03 -0.04 -0.06 -0.04 6.97 6.86 1q86P1 GLN 53 HE22 0.03 0.07 -0.10 -0.04 7.69 7.65 1q86P1 GLU 54 H 0.02 0.10 0.06 -0.55 8.60 8.23 1q86P1 GLU 54 HA 0.02 0.02 0.31 -0.75 4.29 3.88 1q86P1 GLU 54 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 1q86P1 GLU 54 HB3 0.01 0.05 0.02 -0.04 1.99 2.02 1q86P1 GLU 54 HG2 0.01 0.34 0.07 -0.04 2.34 2.72 1q86P1 GLU 54 HG3 0.01 -0.12 -0.03 -0.04 2.34 2.16 1q86P1 ASP 55 H 0.01 0.14 0.17 -0.55 8.40 8.18 1q86P1 ASP 55 HA -0.00 -0.01 0.34 -0.75 4.63 4.21 1q86P1 ASP 55 HB2 -0.01 0.26 -0.08 -0.04 2.71 2.83 1q86P1 ASP 55 HB3 -0.05 -0.01 0.20 -0.04 2.70 2.80 1q86P1 GLU 56 H 0.03 0.19 -0.37 -0.55 8.60 7.91 1q86P1 GLU 56 HA 0.08 0.26 0.80 -0.75 4.29 4.68 1q86P1 GLU 56 HB2 0.06 0.02 -0.16 -0.04 2.09 1.97 1q86P1 GLU 56 HB3 0.05 0.14 0.10 -0.04 1.99 2.23 1q86P1 GLU 56 HG2 0.05 -0.06 -0.42 -0.04 2.34 1.87 1q86P1 GLU 56 HG3 0.06 -0.05 -0.41 -0.04 2.34 1.90 1q86P1 THR 57 H 0.08 0.44 0.17 -0.55 8.28 8.42 1q86P1 THR 57 HA 0.07 0.05 0.54 -0.75 4.39 4.30 1q86P1 THR 57 HB 0.11 -0.00 0.14 -0.04 4.32 4.53 1q86P1 THR 57 HG23 0.13 -0.01 -0.20 -0.04 1.22 1.10 1q86P1 VAL 58 H 0.08 0.44 0.35 -0.55 8.24 8.55 1q86P1 VAL 58 HA 0.06 0.20 0.70 -0.75 4.13 4.35 1q86P1 VAL 58 HB 0.08 -0.14 0.12 -0.04 2.12 2.15 1q86P1 VAL 58 HG13 0.07 -0.01 -0.23 -0.04 0.97 0.76 1q86P1 VAL 58 HG23 0.06 0.02 -0.01 -0.04 0.95 0.98 1q86P1 VAL 59 H 0.06 0.84 0.33 -0.55 8.24 8.93 1q86P1 VAL 59 HA 0.11 0.24 1.11 -0.75 4.13 4.84 1q86P1 VAL 59 HB 0.08 -0.01 -0.05 -0.04 2.12 2.10 1q86P1 VAL 59 HG13 0.17 -0.02 -0.28 -0.04 0.97 0.81 1q86P1 VAL 59 HG23 0.26 0.01 -0.21 -0.04 0.95 0.96 1q86P1 VAL 60 H 0.03 0.74 0.30 -0.55 8.24 8.76 1q86P1 VAL 60 HA 0.01 0.42 0.99 -0.75 4.13 4.79 1q86P1 VAL 60 HB -0.07 -0.09 0.07 -0.04 2.12 1.99 1q86P1 VAL 60 HG13 -0.04 -0.03 -0.26 -0.04 0.97 0.60 1q86P1 VAL 60 HG23 0.02 0.03 -0.20 -0.04 0.95 0.75 1q86P1 PRO 61 HA -0.04 0.08 0.48 -0.51 4.44 4.45 1q86P1 PRO 61 HB2 -0.07 0.08 0.21 -0.04 2.28 2.46 1q86P1 PRO 61 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 1q86P1 PRO 61 HG2 -0.03 -0.02 0.01 -0.04 2.03 1.96 1q86P1 PRO 61 HG3 -0.01 0.06 0.01 -0.04 2.03 2.05 1q86P1 PRO 61 HD2 -0.00 0.24 0.18 -0.04 3.68 4.06 1q86P1 PRO 61 HD3 0.01 0.21 0.11 -0.04 3.65 3.94 1q86P1 GLY 62 H -0.07 0.55 -0.47 -0.55 8.43 7.90 1q86P1 GLY 62 HA2 -0.05 0.11 0.51 -0.51 4.01 4.06 1q86P1 GLY 62 HA3 -0.02 0.07 0.53 -0.51 4.01 4.08 1q86P1 LYS 63 H -0.03 0.82 0.26 -0.55 8.42 8.92 1q86P1 LYS 63 HA -0.18 0.18 1.06 -0.75 4.32 4.62 1q86P1 LYS 63 HB2 -0.04 -0.00 -0.14 -0.04 1.87 1.64 1q86P1 LYS 63 HB3 -0.02 0.03 0.07 -0.04 1.79 1.82 1q86P1 LYS 63 HG2 -0.04 0.01 -0.20 -0.04 1.46 1.19 1q86P1 LYS 63 HG3 -0.07 0.02 -0.22 -0.04 1.46 1.14 1q86P1 LYS 63 HD2 -0.01 0.03 -0.12 -0.04 1.69 1.55 1q86P1 LYS 63 HD3 -0.00 -0.01 -0.13 -0.04 1.68 1.50 1q86P1 LYS 63 HE2 0.02 -0.10 -0.19 -0.04 2.99 2.69 1q86P1 LYS 63 HE3 0.01 0.01 -0.30 -0.04 2.99 2.66 1q86P1 VAL 64 H -0.22 0.47 0.39 -0.55 8.24 8.33 1q86P1 VAL 64 HA -0.01 0.31 0.93 -0.75 4.13 4.61 1q86P1 VAL 64 HB 0.10 -0.11 0.09 -0.04 2.12 2.16 1q86P1 VAL 64 HG13 0.12 0.00 -0.20 -0.04 0.97 0.85 1q86P1 VAL 64 HG23 -0.11 0.01 -0.14 -0.04 0.95 0.67 1q86P1 LEU 65 H 0.03 1.05 0.50 -0.55 8.37 9.41 1q86P1 LEU 65 HA 0.05 0.02 1.02 -0.75 4.35 4.68 1q86P1 LEU 65 HB2 0.02 -0.02 -0.05 -0.04 1.64 1.55 1q86P1 LEU 65 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 1q86P1 LEU 65 HG 0.01 0.09 -0.30 -0.04 1.64 1.40 1q86P1 LEU 65 HD13 0.01 0.02 -0.13 -0.04 0.93 0.80 1q86P1 LEU 65 HD23 0.02 0.03 -0.18 -0.04 0.89 0.71 1q86P1 GLY 66 H 0.04 0.09 0.12 -0.55 8.43 8.13 1q86P1 GLY 66 HA2 0.04 0.14 0.34 -0.51 4.01 4.02 1q86P1 GLY 66 HA3 0.03 -0.02 0.27 -0.51 4.01 3.78 1q86P1 SER 67 H 0.02 0.18 -0.17 -0.55 8.46 7.95 1q86P1 SER 67 HA 0.01 0.24 0.97 -0.75 4.49 4.95 1q86P1 SER 67 HB2 0.01 -0.06 0.09 -0.04 3.95 3.95 1q86P1 SER 67 HB3 0.01 0.05 -0.01 -0.04 3.93 3.94 1q86P1 GLY 68 H 0.01 0.16 0.15 -0.55 8.43 8.20 1q86P1 GLY 68 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 1q86P1 GLY 68 HA3 0.00 0.01 0.58 -0.51 4.01 4.09 1q86P1 VAL 69 H -0.01 0.16 0.11 -0.55 8.24 7.96 1q86P1 VAL 69 HA 0.00 0.26 1.04 -0.75 4.13 4.68 1q86P1 VAL 69 HB -0.01 0.00 0.00 -0.04 2.12 2.08 1q86P1 VAL 69 HG13 -0.00 0.01 -0.23 -0.04 0.97 0.71 1q86P1 VAL 69 HG23 -0.00 -0.00 -0.14 -0.04 0.95 0.76 1q86P1 LEU 70 H 0.00 0.29 0.06 -0.55 8.37 8.17 1q86P1 LEU 70 HA -0.00 0.12 0.87 -0.75 4.35 4.59 1q86P1 LEU 70 HB2 0.02 -0.08 -0.17 -0.04 1.64 1.36 1q86P1 LEU 70 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 1q86P1 LEU 70 HG 0.01 0.18 -0.41 -0.04 1.64 1.38 1q86P1 LEU 70 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.75 1q86P1 LEU 70 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 1q86P1 GLN 71 H -0.00 0.05 0.09 -0.55 8.47 8.06 1q86P1 GLN 71 HA -0.00 0.23 0.86 -0.75 4.36 4.70 1q86P1 GLN 71 HB2 -0.00 -0.03 0.08 -0.04 2.15 2.16 1q86P1 GLN 71 HB3 -0.00 0.03 -0.02 -0.04 2.02 2.00 1q86P1 GLN 71 HG2 -0.00 0.07 -0.17 -0.04 2.40 2.25 1q86P1 GLN 71 HG3 -0.01 -0.07 -0.25 -0.04 2.39 2.03 1q86P1 GLN 71 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 1q86P1 GLN 71 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.62 1q86P1 LYS 72 H 0.00 -0.02 0.10 -0.55 8.42 7.95 1q86P1 LYS 72 HA 0.00 0.03 0.33 -0.75 4.32 3.94 1q86P1 LYS 72 HB2 0.01 -0.04 -0.06 -0.04 1.87 1.73 1q86P1 LYS 72 HB3 0.01 -0.03 -0.10 -0.04 1.79 1.63 1q86P1 LYS 72 HG2 0.00 0.00 0.05 -0.04 1.46 1.47 1q86P1 LYS 72 HG3 -0.00 -0.11 0.13 -0.04 1.46 1.44 1q86P1 LYS 72 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 1q86P1 LYS 72 HD3 0.02 -0.07 -0.13 -0.04 1.68 1.46 1q86P1 LYS 72 HE2 0.00 -0.13 0.03 -0.04 2.99 2.85 1q86P1 LYS 72 HE3 -0.01 0.13 0.12 -0.04 2.99 3.18 1q86P1 ASP 73 H 0.01 0.06 0.12 -0.55 8.40 8.04 1q86P1 ASP 73 HA 0.01 0.53 0.72 -0.75 4.63 5.14 1q86P1 ASP 73 HB2 0.00 0.16 0.21 -0.04 2.71 3.04 1q86P1 ASP 73 HB3 0.00 -0.15 0.26 -0.04 2.70 2.77 1q86P1 VAL 74 H 0.02 0.39 -0.12 -0.55 8.24 7.98 1q86P1 VAL 74 HA 0.02 0.15 0.89 -0.75 4.13 4.45 1q86P1 VAL 74 HB 0.04 0.05 -0.14 -0.04 2.12 2.03 1q86P1 VAL 74 HG13 0.03 -0.02 -0.46 -0.04 0.97 0.48 1q86P1 VAL 74 HG23 0.04 0.03 -0.23 -0.04 0.95 0.74 1q86P1 THR 75 H 0.04 0.18 0.06 -0.55 8.28 8.01 1q86P1 THR 75 HA 0.03 0.25 0.96 -0.75 4.39 4.88 1q86P1 THR 75 HB 0.05 -0.06 0.13 -0.04 4.32 4.40 1q86P1 THR 75 HG23 0.06 0.02 -0.21 -0.04 1.22 1.05 1q86P1 VAL 76 H 0.07 0.43 0.19 -0.55 8.24 8.38 1q86P1 VAL 76 HA 0.12 0.23 0.87 -0.75 4.13 4.60 1q86P1 VAL 76 HB 0.22 -0.07 0.05 -0.04 2.12 2.27 1q86P1 VAL 76 HG13 0.22 -0.02 -0.21 -0.04 0.97 0.92 1q86P1 VAL 76 HG23 0.09 0.01 -0.20 -0.04 0.95 0.82 1q86P1 ALA 77 H 0.13 0.93 0.37 -0.55 8.40 9.28 1q86P1 ALA 77 HA 0.23 0.46 1.01 -0.75 4.34 5.29 1q86P1 ALA 77 HB3 0.12 -0.02 -0.08 -0.04 1.41 1.39 1q86P1 ALA 78 H 0.05 0.38 0.21 -0.55 8.40 8.49 1q86P1 ALA 78 HA -0.12 0.39 0.97 -0.75 4.34 4.83 1q86P1 ALA 78 HB3 -0.66 -0.00 -0.04 -0.04 1.41 0.66 1q86P1 VAL 79 H -0.17 0.56 0.38 -0.55 8.24 8.47 1q86P1 VAL 79 HA -0.08 -0.06 0.58 -0.75 4.13 3.82 1q86P1 VAL 79 HB -0.07 0.19 0.17 -0.04 2.12 2.37 1q86P1 VAL 79 HG13 -0.03 -0.03 0.06 -0.04 0.97 0.93 1q86P1 VAL 79 HG23 -0.08 0.00 0.10 -0.04 0.95 0.93 1q86P1 ASP 80 H -0.34 0.22 0.08 -0.55 8.40 7.81 1q86P1 ASP 80 HA -0.03 0.05 0.31 -0.75 4.63 4.20 1q86P1 ASP 80 HB2 -0.01 0.24 0.14 -0.04 2.71 3.03 1q86P1 ASP 80 HB3 -0.05 -0.03 -0.14 -0.04 2.70 2.44 1q86P1 PHE 81 H 0.29 0.27 0.17 -0.55 8.34 8.52 1q86P1 PHE 81 HA 0.01 0.17 1.10 -0.75 4.62 5.15 1q86P1 PHE 81 HB2 0.01 0.06 0.01 -0.04 3.15 3.19 1q86P1 PHE 81 HB3 0.01 -0.08 0.05 -0.04 3.06 2.99 1q86P1 PHE 81 HD2 0.01 -0.01 -0.11 -0.04 7.28 7.13 1q86P1 PHE 81 HE2 0.01 0.04 -0.26 -0.04 7.38 7.12 1q86P1 PHE 81 HZ 0.01 0.25 -0.01 -0.04 7.32 7.53 1q86P1 SER 82 H 0.12 0.50 0.34 -0.55 8.46 8.86 1q86P1 SER 82 HA 0.06 0.17 0.50 -0.75 4.49 4.46 1q86P1 SER 82 HB2 0.04 0.02 0.23 -0.04 3.95 4.20 1q86P1 SER 82 HB3 0.04 0.17 0.23 -0.04 3.93 4.32 1q86P1 GLY 83 H 0.04 0.19 0.20 -0.55 8.43 8.32 1q86P1 GLY 83 HA2 0.03 0.16 0.42 -0.51 4.01 4.12 1q86P1 GLY 83 HA3 0.02 0.11 0.35 -0.51 4.01 3.98 1q86P1 THR 84 H 0.03 0.03 -0.12 -0.55 8.28 7.67 1q86P1 THR 84 HA 0.01 0.20 0.48 -0.75 4.39 4.33 1q86P1 THR 84 HB 0.03 -0.15 0.12 -0.04 4.32 4.28 1q86P1 THR 84 HG23 0.02 0.04 -0.04 -0.04 1.22 1.20 1q86P1 ALA 85 H 0.06 0.01 -0.25 -0.55 8.40 7.67 1q86P1 ALA 85 HA 0.05 0.10 0.31 -0.75 4.34 4.05 1q86P1 ALA 85 HB3 0.15 -0.02 -0.16 -0.04 1.41 1.34 1q86P1 GLU 86 H 0.07 0.48 -0.18 -0.55 8.60 8.42 1q86P1 GLU 86 HA -0.23 -0.02 0.30 -0.75 4.29 3.58 1q86P1 GLU 86 HB2 -0.11 -0.05 0.03 -0.04 2.09 1.92 1q86P1 GLU 86 HB3 -0.04 0.12 -0.00 -0.04 1.99 2.03 1q86P1 GLU 86 HG2 -0.12 0.07 -0.12 -0.04 2.34 2.12 1q86P1 GLU 86 HG3 -0.32 -0.07 0.10 -0.04 2.34 2.02 1q86P1 THR 87 H -0.01 0.13 -0.81 -0.55 8.28 7.04 1q86P1 THR 87 HA -0.04 0.11 0.57 -0.75 4.39 4.28 1q86P1 THR 87 HB -0.00 0.03 0.19 -0.04 4.32 4.50 1q86P1 THR 87 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.02 1q86P1 LYS 88 H -0.00 0.57 0.11 -0.55 8.42 8.54 1q86P1 LYS 88 HA -0.01 0.06 0.36 -0.75 4.32 3.98 1q86P1 LYS 88 HB2 0.01 -0.03 0.13 -0.04 1.87 1.95 1q86P1 LYS 88 HB3 0.01 -0.02 0.04 -0.04 1.79 1.77 1q86P1 LYS 88 HG2 0.00 -0.01 0.07 -0.04 1.46 1.48 1q86P1 LYS 88 HG3 0.01 0.17 0.13 -0.04 1.46 1.73 1q86P1 LYS 88 HD2 0.02 -0.10 -0.04 -0.04 1.69 1.53 1q86P1 LYS 88 HD3 0.01 0.00 0.02 -0.04 1.68 1.68 1q86P1 LYS 88 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1q86P1 LYS 88 HE3 0.01 -0.07 0.04 -0.04 2.99 2.93 1q86P1 ILE 89 H -0.02 0.56 -0.26 -0.55 8.25 7.98 1q86P1 ILE 89 HA -0.00 0.08 0.38 -0.75 4.18 3.89 1q86P1 ILE 89 HB -0.08 0.01 -0.01 -0.04 1.89 1.77 1q86P1 ILE 89 HG12 0.04 -0.01 -0.11 -0.04 1.49 1.37 1q86P1 ILE 89 HG13 0.03 0.09 -0.04 -0.04 1.21 1.25 1q86P1 ILE 89 HG23 -0.02 -0.01 -0.34 -0.04 0.93 0.52 1q86P1 ILE 89 HD13 0.13 -0.04 -0.21 -0.04 0.88 0.72 1q86P1 ASP 90 H -0.07 0.38 -0.16 -0.55 8.40 8.00 1q86P1 ASP 90 HA -0.05 0.15 0.22 -0.75 4.63 4.19 1q86P1 ASP 90 HB2 -0.06 0.15 0.17 -0.04 2.71 2.93 1q86P1 ASP 90 HB3 -0.05 -0.01 0.17 -0.04 2.70 2.78 1q86P1 GLN 91 H -0.02 0.15 -1.24 -0.55 8.47 6.81 1q86P1 GLN 91 HA -0.02 0.05 0.63 -0.75 4.36 4.27 1q86P1 GLN 91 HB2 -0.01 0.19 0.11 -0.04 2.15 2.40 1q86P1 GLN 91 HB3 -0.01 -0.10 0.07 -0.04 2.02 1.94 1q86P1 GLN 91 HG2 -0.01 -0.08 -0.05 -0.04 2.40 2.22 1q86P1 GLN 91 HG3 -0.01 0.39 0.08 -0.04 2.39 2.80 1q86P1 GLN 91 HE21 -0.00 -0.07 -0.05 -0.04 6.97 6.81 1q86P1 GLN 91 HE22 -0.01 0.00 -0.09 -0.04 7.69 7.55 1q86P1 VAL 92 H -0.01 0.44 0.14 -0.55 8.24 8.25 1q86P1 VAL 92 HA -0.01 0.17 0.98 -0.75 4.13 4.52 1q86P1 VAL 92 HB -0.00 0.13 0.03 -0.04 2.12 2.24 1q86P1 VAL 92 HG13 -0.00 -0.04 -0.08 -0.04 0.97 0.81 1q86P1 VAL 92 HG23 0.00 0.01 -0.18 -0.04 0.95 0.74 1q86P1 GLY 93 H -0.01 0.49 0.07 -0.55 8.43 8.43 1q86P1 GLY 93 HA2 -0.00 0.08 0.48 -0.51 4.01 4.06 1q86P1 GLY 93 HA3 0.00 0.04 0.33 -0.51 4.01 3.87 1q86P1 GLU 94 H -0.00 0.48 0.13 -0.55 8.60 8.66 1q86P1 GLU 94 HA -0.05 0.12 0.73 -0.75 4.29 4.34 1q86P1 GLU 94 HB2 -0.01 0.05 -0.33 -0.04 2.09 1.75 1q86P1 GLU 94 HB3 -0.00 -0.08 -0.00 -0.04 1.99 1.86 1q86P1 GLU 94 HG2 -0.04 0.08 -0.17 -0.04 2.34 2.18 1q86P1 GLU 94 HG3 -0.03 0.06 0.04 -0.04 2.34 2.37 1q86P1 ALA 95 H -0.15 0.18 0.10 -0.55 8.40 7.99 1q86P1 ALA 95 HA -0.18 0.11 0.70 -0.75 4.34 4.21 1q86P1 ALA 95 HB3 -0.83 -0.01 0.08 -0.04 1.41 0.60 1q86P1 VAL 96 H 0.16 0.67 0.37 -0.55 8.24 8.89 1q86P1 VAL 96 HA 0.00 0.12 0.90 -0.75 4.13 4.40 1q86P1 VAL 96 HB 0.08 0.06 -0.09 -0.04 2.12 2.13 1q86P1 VAL 96 HG13 0.03 0.04 -0.11 -0.04 0.97 0.90 1q86P1 VAL 96 HG23 0.00 0.01 -0.40 -0.04 0.95 0.52 1q86P1 SER 97 H 0.07 0.15 0.16 -0.55 8.46 8.28 1q86P1 SER 97 HA 0.16 0.25 0.56 -0.75 4.49 4.70 1q86P1 SER 97 HB2 0.04 0.09 0.15 -0.04 3.95 4.20 1q86P1 SER 97 HB3 0.06 0.09 0.15 -0.04 3.93 4.19 1q86P1 LEU 98 H -0.02 0.42 0.21 -0.55 8.37 8.44 1q86P1 LEU 98 HA -0.10 0.09 0.35 -0.75 4.35 3.93 1q86P1 LEU 98 HB2 -0.08 0.07 0.00 -0.04 1.64 1.59 1q86P1 LEU 98 HB3 -0.17 0.04 -0.13 -0.04 1.64 1.34 1q86P1 LEU 98 HG -0.20 -0.01 -0.09 -0.04 1.64 1.30 1q86P1 LEU 98 HD13 0.01 -0.00 -0.36 -0.04 0.93 0.54 1q86P1 LEU 98 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.66 1q86P1 GLU 99 H -0.07 0.08 -0.19 -0.55 8.60 7.87 1q86P1 GLU 99 HA -0.16 0.12 0.29 -0.75 4.29 3.79 1q86P1 GLU 99 HB2 -0.04 -0.05 0.00 -0.04 2.09 1.96 1q86P1 GLU 99 HB3 -0.06 0.08 -0.02 -0.04 1.99 1.94 1q86P1 GLU 99 HG2 -0.05 0.05 0.00 -0.04 2.34 2.31 1q86P1 GLU 99 HG3 -0.08 0.03 0.01 -0.04 2.34 2.26 1q86P1 GLN 100 H -0.05 0.12 -0.51 -0.55 8.47 7.49 1q86P1 GLN 100 HA -0.04 0.11 0.46 -0.75 4.36 4.14 1q86P1 GLN 100 HB2 0.00 0.13 0.09 -0.04 2.15 2.32 1q86P1 GLN 100 HB3 -0.00 0.03 -0.03 -0.04 2.02 1.98 1q86P1 GLN 100 HG2 -0.01 0.06 -0.01 -0.04 2.40 2.40 1q86P1 GLN 100 HG3 -0.01 -0.11 -0.01 -0.04 2.39 2.22 1q86P1 GLN 100 HE21 0.00 0.10 0.08 -0.04 6.97 7.10 1q86P1 GLN 100 HE22 0.01 -0.05 0.08 -0.04 7.69 7.69 1q86P1 ALA 101 H -0.06 0.43 -0.10 -0.55 8.40 8.12 1q86P1 ALA 101 HA 0.05 0.03 0.29 -0.75 4.34 3.95 1q86P1 ALA 101 HB3 -0.01 0.02 0.00 -0.04 1.41 1.39 1q86P1 ILE 102 H -0.41 0.68 -0.17 -0.55 8.25 7.80 1q86P1 ILE 102 HA -0.60 0.01 0.13 -0.75 4.18 2.97 1q86P1 ILE 102 HB -0.32 0.10 -0.05 -0.04 1.89 1.58 1q86P1 ILE 102 HG12 -1.67 -0.04 -0.05 -0.04 1.49 -0.31 1q86P1 ILE 102 HG13 -0.88 0.12 -0.04 -0.04 1.21 0.37 1q86P1 ILE 102 HG23 -0.27 -0.00 -0.17 -0.04 0.93 0.44 1q86P1 ILE 102 HD13 -0.37 -0.02 -0.21 -0.04 0.88 0.24 1q86P1 GLU 103 H -0.09 0.24 -0.78 -0.55 8.60 7.43 1q86P1 GLU 103 HA -0.02 0.12 0.71 -0.75 4.29 4.35 1q86P1 GLU 103 HB2 -0.04 0.01 0.06 -0.04 2.09 2.08 1q86P1 GLU 103 HB3 -0.02 0.04 0.14 -0.04 1.99 2.10 1q86P1 GLU 103 HG2 0.00 0.01 -0.17 -0.04 2.34 2.14 1q86P1 GLU 103 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 1q86P1 ASN 104 H 0.01 0.60 0.13 -0.55 8.53 8.73 1q86P1 ASN 104 HA 0.03 0.03 0.45 -0.75 4.76 4.52 1q86P1 ASN 104 HB2 0.06 0.02 0.03 -0.04 2.88 2.95 1q86P1 ASN 104 HB3 0.04 -0.04 0.07 -0.04 2.79 2.82 1q86P1 ASN 104 HD21 0.01 -0.08 -0.07 -0.04 7.03 6.85 1q86P1 ASN 104 HD22 0.03 -0.03 -0.16 -0.04 7.74 7.54 1q86P1 ASN 105 H 0.12 0.44 -0.54 -0.55 8.53 8.00 1q86P1 ASN 105 HA 0.13 0.11 0.64 -0.75 4.76 4.89 1q86P1 ASN 105 HB2 0.14 0.10 -0.16 -0.04 2.88 2.92 1q86P1 ASN 105 HB3 0.25 0.05 -0.02 -0.04 2.79 3.03 1q86P1 ASN 105 HD21 0.06 -0.14 0.08 -0.04 7.03 6.99 1q86P1 ASN 105 HD22 0.17 0.08 -0.02 -0.04 7.74 7.92 1q86P1 PRO 106 HA 0.41 0.12 0.47 -0.51 4.44 4.93 1q86P1 PRO 106 HB2 0.12 -0.04 0.09 -0.04 2.28 2.41 1q86P1 PRO 106 HB3 0.10 0.16 0.19 -0.04 2.02 2.43 1q86P1 PRO 106 HG2 0.09 -0.07 0.03 -0.04 2.03 2.04 1q86P1 PRO 106 HG3 0.07 0.06 0.07 -0.04 2.03 2.18 1q86P1 PRO 106 HD2 0.09 0.09 -0.02 -0.04 3.68 3.80 1q86P1 PRO 106 HD3 0.08 0.44 -0.06 -0.04 3.65 4.07 1q86P1 GLU 107 H 0.13 0.13 -0.42 -0.55 8.60 7.88 1q86P1 GLU 107 HA 0.03 0.05 0.51 -0.75 4.29 4.13 1q86P1 GLU 107 HB2 0.03 0.00 -0.06 -0.04 2.09 2.02 1q86P1 GLU 107 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 1q86P1 GLU 107 HG2 0.03 0.04 -0.00 -0.04 2.34 2.36 1q86P1 GLU 107 HG3 0.03 -0.07 0.01 -0.04 2.34 2.27 1q86P1 GLY 108 H 0.18 0.51 -0.53 -0.55 8.43 8.04 1q86P1 GLY 108 HA2 -0.31 0.10 0.25 -0.51 4.01 3.54 1q86P1 GLY 108 HA3 -1.01 -0.18 0.27 -0.51 4.01 2.58 1q86P1 SER 109 H -0.02 0.13 -0.14 -0.55 8.46 7.88 1q86P1 SER 109 HA -0.16 0.18 0.90 -0.75 4.49 4.66 1q86P1 SER 109 HB2 -0.03 -0.01 -0.00 -0.04 3.95 3.87 1q86P1 SER 109 HB3 -0.07 0.09 -0.06 -0.04 3.93 3.85 1q86P1 HIS 110 H -0.33 0.14 0.14 -0.55 8.41 7.82 1q86P1 HIS 110 HA -0.03 0.03 0.36 -0.75 4.63 4.24 1q86P1 HIS 110 HB2 -0.00 0.08 -0.08 -0.04 3.26 3.23 1q86P1 HIS 110 HB3 0.00 0.13 0.29 -0.04 3.20 3.58 1q86P1 HIS 110 HD2 -0.01 -0.03 -0.11 -0.04 6.97 6.78 1q86P1 HIS 110 HE1 -0.01 -0.00 0.02 -0.04 7.75 7.72 1q86P1 VAL 111 H -0.07 0.14 -0.12 -0.55 8.24 7.64 1q86P1 VAL 111 HA 0.03 0.29 0.80 -0.75 4.13 4.49 1q86P1 VAL 111 HB -0.04 0.07 -0.25 -0.04 2.12 1.86 1q86P1 VAL 111 HG13 -0.24 -0.06 -0.27 -0.04 0.97 0.35 1q86P1 VAL 111 HG23 -0.04 0.00 -0.28 -0.04 0.95 0.59 1q86P1 ARG 112 H 0.03 0.67 0.12 -0.55 8.46 8.73 1q86P1 ARG 112 HA -0.01 0.14 0.92 -0.75 4.34 4.64 1q86P1 ARG 112 HB2 0.02 0.02 -0.10 -0.04 1.90 1.80 1q86P1 ARG 112 HB3 0.04 -0.02 -0.00 -0.04 1.80 1.78 1q86P1 ARG 112 HG2 0.05 0.05 -0.14 -0.04 1.67 1.58 1q86P1 ARG 112 HG3 0.02 0.02 -0.51 -0.04 1.67 1.17 1q86P1 ARG 112 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.16 1q86P1 ARG 112 HD3 -0.01 -0.05 0.06 -0.04 3.22 3.18 1q86P1 VAL 113 H -0.02 0.16 0.13 -0.55 8.24 7.96 1q86P1 VAL 113 HA 0.02 0.25 0.84 -0.75 4.13 4.49 1q86P1 VAL 113 HB -0.02 -0.02 0.12 -0.04 2.12 2.16 1q86P1 VAL 113 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 1q86P1 VAL 113 HG23 -0.02 -0.00 -0.05 -0.04 0.95 0.84 1q86P1 ILE 114 H 0.03 0.63 0.28 -0.55 8.25 8.64 1q86P1 ILE 114 HA 0.02 0.18 0.88 -0.75 4.18 4.51 1q86P1 ILE 114 HB 0.05 -0.07 -0.11 -0.04 1.89 1.72 1q86P1 ILE 114 HG12 0.05 0.02 -0.59 -0.04 1.49 0.93 1q86P1 ILE 114 HG13 0.09 -0.05 -0.24 -0.04 1.21 0.97 1q86P1 ILE 114 HG23 0.09 -0.02 -0.22 -0.04 0.93 0.74 1q86P1 ILE 114 HD13 0.07 0.14 -0.17 -0.04 0.88 0.87 1q86P1 ARG 115 H 0.03 0.28 -0.00 -0.55 8.46 8.21 1q86P1 ARG 115 HA 0.02 0.12 0.53 -0.75 4.34 4.26 1q86P1 ARG 115 HB2 0.01 0.04 -0.00 -0.04 1.90 1.91 1q86P1 ARG 115 HB3 0.01 0.04 -0.29 -0.04 1.80 1.51 1q86P1 ARG 115 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 1q86P1 ARG 115 HG3 0.01 0.01 0.00 -0.04 1.67 1.66 1q86P1 ARG 115 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.11 1q86P1 ARG 115 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17