============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 4 1.040 -20.822 56.064 -11.567 -99.200 -91.000 TRP6 4 1.020 -19.031 55.129 -12.798 -99.200 -91.000 TYR 12 0.840 -26.027 43.216 -14.314 -99.200 -91.000 TYR 17 0.840 -19.526 49.220 -9.764 -99.200 -91.000 TYR 32 0.840 -10.981 32.013 -6.332 -99.200 -91.000 TRP 38 1.040 -15.312 27.053 -2.142 -99.200 -91.000 TRP6 38 1.020 -14.164 29.054 -2.681 -99.200 -91.000 PHE 44 1.000 -33.138 29.252 -15.793 -99.200 -91.000 HIS 48 0.900 -40.143 40.617 -11.207 -99.200 -91.000 PHE 50 1.000 -31.011 44.793 -12.734 -99.200 -91.000 TYR 52 0.840 -39.553 41.929 -7.391 -99.200 -91.000 HIS 55 0.900 -44.842 38.872 -3.517 -99.200 -91.000 HIS 56 0.900 -43.323 41.410 5.327 -99.200 -91.000 TYR 61 0.840 -39.874 39.590 1.604 -99.200 -91.000 TYR 62 0.840 -33.835 44.021 0.678 -99.200 -91.000 TYR 66 0.840 -34.577 32.073 -2.327 -99.200 -91.000 TRP 67 1.040 -31.731 35.867 -10.323 -99.200 -91.000 TRP6 67 1.020 -29.961 36.325 -11.824 -99.200 -91.000 TRP 70 1.040 -28.458 24.505 -16.774 -99.200 -91.000 TRP6 70 1.020 -29.916 24.625 -18.619 -99.200 -91.000 PHE 75 1.000 -24.350 18.534 -4.900 -99.200 -91.000 TYR 94 0.840 -34.644 29.070 -19.742 -99.200 -91.000 PHE 98 1.000 -30.380 40.363 -16.769 -99.200 -91.000 PHE 104 1.000 -24.670 26.284 -3.638 -99.200 -91.000 PHE 115 1.000 -18.168 34.283 -12.526 -99.200 -91.000 TYR 118 0.840 -26.408 35.357 -22.548 -99.200 -91.000 TYR 123 0.840 -31.176 44.316 -19.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1upmM1 MET 1 HA 0.03 -0.09 0.21 -0.75 4.52 3.92 1upmM1 MET 1 HB2 0.02 -0.03 0.05 -0.04 2.15 2.14 1upmM1 MET 1 HB3 0.02 -0.02 0.03 -0.04 2.03 2.02 1upmM1 MET 1 HG2 0.03 0.05 -0.16 -0.04 2.63 2.52 1upmM1 MET 1 HG3 0.02 -0.02 0.01 -0.04 2.56 2.54 1upmM1 MET 1 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 1upmM1 GLN 2 H 0.05 0.09 0.10 -0.55 8.47 8.16 1upmM1 GLN 2 HA 0.05 0.15 0.85 -0.75 4.36 4.66 1upmM1 GLN 2 HB2 0.07 -0.02 0.05 -0.04 2.15 2.20 1upmM1 GLN 2 HB3 0.13 -0.01 -0.06 -0.04 2.02 2.04 1upmM1 GLN 2 HG2 0.08 0.04 -0.03 -0.04 2.40 2.45 1upmM1 GLN 2 HG3 0.05 0.03 0.05 -0.04 2.39 2.47 1upmM1 GLN 2 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.95 1upmM1 GLN 2 HE22 0.05 0.02 -0.01 -0.04 7.69 7.71 1upmM1 VAL 3 H 0.06 0.16 0.11 -0.55 8.24 8.02 1upmM1 VAL 3 HA 0.11 0.11 0.77 -0.75 4.13 4.37 1upmM1 VAL 3 HB 0.03 -0.03 0.10 -0.04 2.12 2.18 1upmM1 VAL 3 HG13 0.05 0.02 -0.16 -0.04 0.97 0.84 1upmM1 VAL 3 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 1upmM1 TRP 4 H 0.29 0.11 0.11 -0.55 7.97 7.93 1upmM1 TRP 4 HA 0.01 0.09 0.45 -0.75 4.62 4.42 1upmM1 TRP 4 HB2 0.02 -0.04 0.12 -0.04 3.23 3.29 1upmM1 TRP 4 HB3 0.01 -0.02 0.14 -0.04 3.23 3.32 1upmM1 TRP 4 HD1 0.03 -0.02 -0.05 -0.04 7.22 7.14 1upmM1 TRP 4 HE1 0.09 -0.01 -0.03 -0.04 10.20 10.21 1upmM1 TRP 4 HE3 0.03 -0.04 -0.04 -0.04 7.59 7.50 1upmM1 TRP 4 HZ2 0.09 0.01 -0.02 -0.04 7.44 7.48 1upmM1 TRP 4 HZ3 0.04 -0.03 -0.02 -0.04 7.13 7.08 1upmM1 TRP 4 HH2 0.07 0.02 -0.01 -0.04 7.19 7.24 1upmM1 PRO 5 HA -0.15 0.03 0.30 -0.51 4.44 4.11 1upmM1 PRO 5 HB2 -0.41 0.08 -0.07 -0.04 2.28 1.84 1upmM1 PRO 5 HB3 -0.23 -0.04 0.13 -0.04 2.02 1.84 1upmM1 PRO 5 HG2 -0.54 0.05 0.07 -0.04 2.03 1.57 1upmM1 PRO 5 HG3 -0.26 0.05 0.11 -0.04 2.03 1.88 1upmM1 PRO 5 HD2 -1.66 0.08 0.17 -0.04 3.68 2.23 1upmM1 PRO 5 HD3 -0.32 0.20 0.30 -0.04 3.65 3.79 1upmM1 ILE 6 H -0.13 -0.04 0.18 -0.55 8.25 7.71 1upmM1 ILE 6 HA -0.05 0.20 0.71 -0.75 4.18 4.29 1upmM1 ILE 6 HB -0.04 -0.01 -0.02 -0.04 1.89 1.78 1upmM1 ILE 6 HG12 -0.00 -0.04 -0.02 -0.04 1.49 1.39 1upmM1 ILE 6 HG13 -0.00 -0.00 0.05 -0.04 1.21 1.22 1upmM1 ILE 6 HG23 -0.04 -0.03 -0.05 -0.04 0.93 0.77 1upmM1 ILE 6 HD13 0.03 0.05 -0.10 -0.04 0.88 0.81 1upmM1 LEU 7 H -0.10 -0.01 0.14 -0.55 8.37 7.85 1upmM1 LEU 7 HA -0.06 0.12 0.52 -0.75 4.35 4.17 1upmM1 LEU 7 HB2 -0.07 0.01 0.11 -0.04 1.64 1.64 1upmM1 LEU 7 HB3 -0.06 0.04 0.00 -0.04 1.64 1.58 1upmM1 LEU 7 HG -0.05 -0.08 0.00 -0.04 1.64 1.47 1upmM1 LEU 7 HD13 -0.04 0.01 0.00 -0.04 0.93 0.87 1upmM1 LEU 7 HD23 -0.04 0.03 -0.12 -0.04 0.89 0.72 1upmM1 ASN 8 H -0.07 0.12 0.17 -0.55 8.53 8.20 1upmM1 ASN 8 HA -0.06 -0.01 0.36 -0.75 4.76 4.30 1upmM1 ASN 8 HB2 -0.08 0.15 0.03 -0.04 2.88 2.94 1upmM1 ASN 8 HB3 -0.07 0.07 0.21 -0.04 2.79 2.95 1upmM1 ASN 8 HD21 -0.06 -0.00 0.04 -0.04 7.03 6.96 1upmM1 ASN 8 HD22 -0.06 0.02 0.09 -0.04 7.74 7.75 1upmM1 LEU 9 H -0.10 0.09 -0.23 -0.55 8.37 7.58 1upmM1 LEU 9 HA -0.11 0.22 0.59 -0.75 4.35 4.30 1upmM1 LEU 9 HB2 -0.15 -0.06 -0.56 -0.04 1.64 0.82 1upmM1 LEU 9 HB3 -0.12 -0.01 -0.03 -0.04 1.64 1.45 1upmM1 LEU 9 HG -0.38 -0.12 -0.44 -0.04 1.64 0.67 1upmM1 LEU 9 HD13 -0.63 0.00 -0.06 -0.04 0.93 0.20 1upmM1 LEU 9 HD23 -0.26 0.04 -0.08 -0.04 0.89 0.55 1upmM1 LYS 10 H -0.10 0.03 -0.17 -0.55 8.42 7.62 1upmM1 LYS 10 HA -0.29 0.01 0.56 -0.75 4.32 3.84 1upmM1 LYS 10 HB2 -0.08 0.03 0.02 -0.04 1.87 1.80 1upmM1 LYS 10 HB3 -0.71 0.10 -0.06 -0.04 1.79 1.07 1upmM1 LYS 10 HG2 -0.29 -0.12 0.04 -0.04 1.46 1.05 1upmM1 LYS 10 HG3 -0.61 0.02 -0.00 -0.04 1.46 0.83 1upmM1 LYS 10 HD2 -1.73 0.04 0.02 -0.04 1.69 -0.02 1upmM1 LYS 10 HD3 -0.52 0.01 0.05 -0.04 1.68 1.18 1upmM1 LYS 10 HE2 -0.41 -0.01 -0.00 -0.04 2.99 2.53 1upmM1 LYS 10 HE3 -0.39 0.01 0.00 -0.04 2.99 2.57 1upmM1 LYS 11 H -0.28 0.09 0.20 -0.55 8.42 7.87 1upmM1 LYS 11 HA -0.17 0.28 0.74 -0.75 4.32 4.42 1upmM1 LYS 11 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 1upmM1 LYS 11 HB3 -0.03 -0.17 0.09 -0.04 1.79 1.64 1upmM1 LYS 11 HG2 -0.15 0.20 -0.43 -0.04 1.46 1.05 1upmM1 LYS 11 HG3 -0.44 -0.06 -0.09 -0.04 1.46 0.83 1upmM1 LYS 11 HD2 -0.69 -0.09 -0.24 -0.04 1.69 0.62 1upmM1 LYS 11 HD3 -0.14 0.12 -0.06 -0.04 1.68 1.55 1upmM1 LYS 11 HE2 -0.32 -0.07 -0.09 -0.04 2.99 2.47 1upmM1 LYS 11 HE3 -0.31 0.06 -0.03 -0.04 2.99 2.67 1upmM1 TYR 12 H 0.14 0.15 0.08 -0.55 8.29 8.11 1upmM1 TYR 12 HA 0.11 0.23 0.87 -0.75 4.56 5.02 1upmM1 TYR 12 HB2 0.10 0.01 0.04 -0.04 3.06 3.17 1upmM1 TYR 12 HB3 0.08 -0.04 0.14 -0.04 2.98 3.13 1upmM1 TYR 12 HD2 0.07 0.00 -0.07 -0.04 7.15 7.11 1upmM1 TYR 12 HE2 -0.10 0.06 -0.11 -0.04 6.85 6.66 1upmM1 GLU 13 H 0.11 0.06 -0.05 -0.55 8.60 8.17 1upmM1 GLU 13 HA 0.08 0.01 0.28 -0.75 4.29 3.91 1upmM1 GLU 13 HB2 0.02 0.27 -0.19 -0.04 2.09 2.14 1upmM1 GLU 13 HB3 0.00 -0.12 0.22 -0.04 1.99 2.05 1upmM1 GLU 13 HG2 0.00 -0.03 -0.14 -0.04 2.34 2.13 1upmM1 GLU 13 HG3 -0.06 0.05 -0.07 -0.04 2.34 2.22 1upmM1 THR 14 H 0.04 0.17 0.20 -0.55 8.28 8.15 1upmM1 THR 14 HA 0.06 -0.10 0.21 -0.75 4.39 3.81 1upmM1 THR 14 HB 0.07 0.23 0.29 -0.04 4.32 4.86 1upmM1 THR 14 HG23 0.02 -0.00 -0.00 -0.04 1.22 1.19 1upmM1 LEU 15 H 0.09 0.06 0.15 -0.55 8.37 8.12 1upmM1 LEU 15 HA 0.05 -0.03 0.34 -0.75 4.35 3.96 1upmM1 LEU 15 HB2 0.08 0.53 0.27 -0.04 1.64 2.47 1upmM1 LEU 15 HB3 0.04 0.01 0.16 -0.04 1.64 1.80 1upmM1 LEU 15 HG -0.07 -0.01 0.03 -0.04 1.64 1.55 1upmM1 LEU 15 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.75 1upmM1 LEU 15 HD23 -0.30 0.00 -0.04 -0.04 0.89 0.51 1upmM1 SER 16 H 0.18 0.51 -0.10 -0.55 8.46 8.50 1upmM1 SER 16 HA 0.13 0.17 0.19 -0.75 4.49 4.23 1upmM1 SER 16 HB2 0.24 0.07 0.11 -0.04 3.95 4.32 1upmM1 SER 16 HB3 0.26 0.10 -0.05 -0.04 3.93 4.19 1upmM1 TYR 17 H 0.35 -0.05 -0.19 -0.55 8.29 7.85 1upmM1 TYR 17 HA 0.13 0.24 0.85 -0.75 4.56 5.02 1upmM1 TYR 17 HB2 0.03 -0.09 0.03 -0.04 3.06 2.99 1upmM1 TYR 17 HB3 0.04 0.02 0.10 -0.04 2.98 3.10 1upmM1 TYR 17 HD2 0.06 -0.05 -0.02 -0.04 7.15 7.11 1upmM1 TYR 17 HE2 0.08 -0.03 -0.03 -0.04 6.85 6.82 1upmM1 LEU 18 H 0.12 0.34 -0.25 -0.55 8.37 8.03 1upmM1 LEU 18 HA 0.09 0.08 0.69 -0.75 4.35 4.46 1upmM1 LEU 18 HB2 0.05 0.17 0.05 -0.04 1.64 1.86 1upmM1 LEU 18 HB3 0.04 -0.02 0.12 -0.04 1.64 1.73 1upmM1 LEU 18 HG 0.07 -0.15 -0.05 -0.04 1.64 1.47 1upmM1 LEU 18 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 1upmM1 LEU 18 HD23 0.04 0.00 -0.06 -0.04 0.89 0.82 1upmM1 PRO 19 HA 0.04 0.12 0.51 -0.51 4.44 4.61 1upmM1 PRO 19 HB2 0.02 0.01 -0.05 -0.04 2.28 2.22 1upmM1 PRO 19 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1upmM1 PRO 19 HG2 0.03 -0.02 0.06 -0.04 2.03 2.05 1upmM1 PRO 19 HG3 0.04 0.05 0.06 -0.04 2.03 2.14 1upmM1 PRO 19 HD2 0.03 0.04 0.18 -0.04 3.68 3.89 1upmM1 PRO 19 HD3 0.06 0.15 0.17 -0.04 3.65 3.99 1upmM1 PRO 20 HA 0.04 0.06 0.38 -0.51 4.44 4.41 1upmM1 PRO 20 HB2 0.02 -0.03 -0.02 -0.04 2.28 2.21 1upmM1 PRO 20 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 1upmM1 PRO 20 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 1upmM1 PRO 20 HG3 0.03 0.10 0.08 -0.04 2.03 2.19 1upmM1 PRO 20 HD2 0.02 0.03 0.15 -0.04 3.68 3.85 1upmM1 PRO 20 HD3 0.03 0.16 0.21 -0.04 3.65 4.00 1upmM1 LEU 21 H 0.04 0.15 0.14 -0.55 8.37 8.15 1upmM1 LEU 21 HA 0.01 -0.05 0.50 -0.75 4.35 4.06 1upmM1 LEU 21 HB2 0.05 0.04 0.15 -0.04 1.64 1.84 1upmM1 LEU 21 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.58 1upmM1 LEU 21 HG -0.05 -0.09 -0.17 -0.04 1.64 1.29 1upmM1 LEU 21 HD13 -0.04 0.02 -0.00 -0.04 0.93 0.86 1upmM1 LEU 21 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 1upmM1 THR 22 H 0.01 0.08 0.21 -0.55 8.28 8.03 1upmM1 THR 22 HA 0.02 0.23 0.75 -0.75 4.39 4.64 1upmM1 THR 22 HB 0.01 -0.07 0.17 -0.04 4.32 4.40 1upmM1 THR 22 HG23 0.01 0.07 0.08 -0.04 1.22 1.34 1upmM1 THR 23 H 0.02 0.20 0.14 -0.55 8.28 8.09 1upmM1 THR 23 HA 0.03 0.14 0.41 -0.75 4.39 4.22 1upmM1 THR 23 HB 0.02 0.03 0.06 -0.04 4.32 4.39 1upmM1 THR 23 HG23 0.03 0.04 0.05 -0.04 1.22 1.30 1upmM1 ASP 24 H 0.01 0.10 -0.10 -0.55 8.40 7.87 1upmM1 ASP 24 HA 0.02 0.09 0.46 -0.75 4.63 4.45 1upmM1 ASP 24 HB2 0.01 -0.02 0.07 -0.04 2.71 2.72 1upmM1 ASP 24 HB3 0.01 0.06 -0.05 -0.04 2.70 2.68 1upmM1 GLN 25 H 0.01 0.04 -0.28 -0.55 8.47 7.69 1upmM1 GLN 25 HA -0.02 0.08 0.50 -0.75 4.36 4.16 1upmM1 GLN 25 HB2 -0.01 0.01 0.15 -0.04 2.15 2.26 1upmM1 GLN 25 HB3 -0.04 0.07 0.04 -0.04 2.02 2.05 1upmM1 GLN 25 HG2 -0.02 0.05 0.02 -0.04 2.40 2.41 1upmM1 GLN 25 HG3 -0.00 -0.12 0.04 -0.04 2.39 2.26 1upmM1 GLN 25 HE21 -0.00 0.08 -0.01 -0.04 6.97 6.99 1upmM1 GLN 25 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1upmM1 LEU 26 H 0.02 0.62 -0.16 -0.55 8.37 8.31 1upmM1 LEU 26 HA 0.01 0.06 0.53 -0.75 4.35 4.19 1upmM1 LEU 26 HB2 0.09 0.07 0.04 -0.04 1.64 1.80 1upmM1 LEU 26 HB3 0.06 0.07 0.15 -0.04 1.64 1.88 1upmM1 LEU 26 HG 0.12 -0.06 -0.22 -0.04 1.64 1.44 1upmM1 LEU 26 HD13 0.31 -0.00 0.00 -0.04 0.93 1.20 1upmM1 LEU 26 HD23 0.08 0.01 -0.02 -0.04 0.89 0.93 1upmM1 ALA 27 H 0.04 0.62 -0.02 -0.55 8.40 8.50 1upmM1 ALA 27 HA 0.06 -0.03 0.38 -0.75 4.34 3.99 1upmM1 ALA 27 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1upmM1 ARG 28 H 0.01 0.43 -0.33 -0.55 8.46 8.03 1upmM1 ARG 28 HA 0.04 -0.02 0.45 -0.75 4.34 4.06 1upmM1 ARG 28 HB2 -0.01 0.11 0.13 -0.04 1.90 2.09 1upmM1 ARG 28 HB3 0.00 -0.03 0.04 -0.04 1.80 1.77 1upmM1 ARG 28 HG2 0.02 -0.06 -0.00 -0.04 1.67 1.58 1upmM1 ARG 28 HG3 0.01 0.24 0.07 -0.04 1.67 1.94 1upmM1 ARG 28 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 1upmM1 ARG 28 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 1upmM1 GLN 29 H -0.03 0.48 -0.10 -0.55 8.47 8.28 1upmM1 GLN 29 HA 0.02 0.04 0.60 -0.75 4.36 4.27 1upmM1 GLN 29 HB2 -0.23 0.10 0.14 -0.04 2.15 2.13 1upmM1 GLN 29 HB3 -0.34 -0.05 -0.01 -0.04 2.02 1.58 1upmM1 GLN 29 HG2 -0.25 0.20 0.09 -0.04 2.40 2.40 1upmM1 GLN 29 HG3 -0.75 0.00 0.00 -0.04 2.39 1.60 1upmM1 GLN 29 HE21 -0.22 -0.01 -0.01 -0.04 6.97 6.69 1upmM1 GLN 29 HE22 -0.17 -0.02 0.01 -0.04 7.69 7.47 1upmM1 VAL 30 H 0.13 0.52 -0.11 -0.55 8.24 8.23 1upmM1 VAL 30 HA 0.19 0.02 0.45 -0.75 4.13 4.04 1upmM1 VAL 30 HB 0.10 0.15 0.16 -0.04 2.12 2.49 1upmM1 VAL 30 HG13 0.09 -0.02 -0.03 -0.04 0.97 0.97 1upmM1 VAL 30 HG23 0.18 0.06 -0.03 -0.04 0.95 1.11 1upmM1 ASP 31 H 0.08 0.59 -0.02 -0.55 8.40 8.50 1upmM1 ASP 31 HA 0.05 -0.02 0.36 -0.75 4.63 4.26 1upmM1 ASP 31 HB2 0.06 0.12 0.14 -0.04 2.71 3.00 1upmM1 ASP 31 HB3 0.04 -0.03 0.03 -0.04 2.70 2.71 1upmM1 TYR 32 H 0.19 0.49 -0.30 -0.55 8.29 8.12 1upmM1 TYR 32 HA -0.01 -0.00 0.40 -0.75 4.56 4.19 1upmM1 TYR 32 HB2 0.02 -0.00 0.11 -0.04 3.06 3.14 1upmM1 TYR 32 HB3 0.05 0.16 0.18 -0.04 2.98 3.33 1upmM1 TYR 32 HD2 0.08 0.01 -0.04 -0.04 7.15 7.16 1upmM1 TYR 32 HE2 0.18 0.01 -0.04 -0.04 6.85 6.96 1upmM1 LEU 33 H 0.19 0.49 -0.13 -0.55 8.37 8.37 1upmM1 LEU 33 HA 0.16 -0.00 0.53 -0.75 4.35 4.28 1upmM1 LEU 33 HB2 0.31 -0.05 -0.00 -0.04 1.64 1.85 1upmM1 LEU 33 HB3 0.21 0.15 0.15 -0.04 1.64 2.12 1upmM1 LEU 33 HG 0.15 0.01 -0.08 -0.04 1.64 1.67 1upmM1 LEU 33 HD13 0.23 -0.02 -0.44 -0.04 0.93 0.66 1upmM1 LEU 33 HD23 0.16 -0.01 -0.25 -0.04 0.89 0.74 1upmM1 LEU 34 H 0.04 0.57 -0.06 -0.55 8.37 8.37 1upmM1 LEU 34 HA -0.02 0.09 0.52 -0.75 4.35 4.19 1upmM1 LEU 34 HB2 0.01 0.04 0.11 -0.04 1.64 1.76 1upmM1 LEU 34 HB3 -0.00 0.01 0.01 -0.04 1.64 1.61 1upmM1 LEU 34 HG 0.06 0.08 -0.01 -0.04 1.64 1.72 1upmM1 LEU 34 HD13 0.04 -0.04 -0.35 -0.04 0.93 0.54 1upmM1 LEU 34 HD23 0.05 0.04 -0.10 -0.04 0.89 0.83 1upmM1 ASN 35 H -0.10 0.76 -0.05 -0.55 8.53 8.59 1upmM1 ASN 35 HA -0.11 0.01 0.33 -0.75 4.76 4.23 1upmM1 ASN 35 HB2 -0.11 0.05 0.12 -0.04 2.88 2.89 1upmM1 ASN 35 HB3 -0.10 -0.06 0.07 -0.04 2.79 2.65 1upmM1 ASN 35 HD21 0.01 -0.09 -0.04 -0.04 7.03 6.86 1upmM1 ASN 35 HD22 0.01 -0.02 -0.08 -0.04 7.74 7.61 1upmM1 ASN 36 H -0.56 0.43 -0.31 -0.55 8.53 7.55 1upmM1 ASN 36 HA -0.56 0.10 0.77 -0.75 4.76 4.32 1upmM1 ASN 36 HB2 -2.08 0.09 0.10 -0.04 2.88 0.95 1upmM1 ASN 36 HB3 -2.22 -0.09 0.12 -0.04 2.79 0.56 1upmM1 ASN 36 HD21 -0.57 -0.13 -0.01 -0.04 7.03 6.29 1upmM1 ASN 36 HD22 -1.03 0.78 0.17 -0.04 7.74 7.62 1upmM1 LYS 37 H -0.30 0.56 -0.40 -0.55 8.42 7.74 1upmM1 LYS 37 HA -0.10 0.10 0.37 -0.75 4.32 3.93 1upmM1 LYS 37 HB2 -0.18 0.13 -0.15 -0.04 1.87 1.63 1upmM1 LYS 37 HB3 -0.05 -0.12 0.22 -0.04 1.79 1.79 1upmM1 LYS 37 HG2 -0.07 0.02 0.05 -0.04 1.46 1.43 1upmM1 LYS 37 HG3 -0.14 0.12 -0.15 -0.04 1.46 1.24 1upmM1 LYS 37 HD2 -0.04 -0.07 0.02 -0.04 1.69 1.56 1upmM1 LYS 37 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 1upmM1 LYS 37 HE2 -0.09 0.06 -0.01 -0.04 2.99 2.91 1upmM1 LYS 37 HE3 -0.09 0.02 -0.04 -0.04 2.99 2.83 1upmM1 TRP 38 H -0.08 0.36 -0.09 -0.55 7.97 7.60 1upmM1 TRP 38 HA 0.04 0.16 0.87 -0.75 4.62 4.93 1upmM1 TRP 38 HB2 -0.03 0.02 -0.10 -0.04 3.23 3.08 1upmM1 TRP 38 HB3 0.01 -0.14 -0.26 -0.04 3.23 2.80 1upmM1 TRP 38 HD1 0.02 -0.00 -0.00 -0.04 7.22 7.20 1upmM1 TRP 38 HE1 -0.00 -0.06 -0.02 -0.04 10.20 10.07 1upmM1 TRP 38 HE3 -0.14 -0.06 -0.07 -0.04 7.59 7.28 1upmM1 TRP 38 HZ2 -0.02 -0.02 -0.01 -0.04 7.44 7.35 1upmM1 TRP 38 HZ3 -0.38 -0.00 -0.11 -0.04 7.13 6.59 1upmM1 TRP 38 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 1upmM1 VAL 39 H 0.30 0.48 0.29 -0.55 8.24 8.76 1upmM1 VAL 39 HA 0.11 0.25 0.70 -0.75 4.13 4.44 1upmM1 VAL 39 HB 0.21 -0.12 0.13 -0.04 2.12 2.31 1upmM1 VAL 39 HG13 -0.30 0.04 -0.31 -0.04 0.97 0.36 1upmM1 VAL 39 HG23 0.22 0.02 0.01 -0.04 0.95 1.15 1upmM1 PRO 40 HA 0.05 0.35 0.82 -0.51 4.44 5.14 1upmM1 PRO 40 HB2 0.05 -0.03 -0.01 -0.04 2.28 2.26 1upmM1 PRO 40 HB3 0.07 0.03 0.07 -0.04 2.02 2.15 1upmM1 PRO 40 HG2 0.05 -0.04 0.14 -0.04 2.03 2.14 1upmM1 PRO 40 HG3 0.06 0.03 0.06 -0.04 2.03 2.14 1upmM1 PRO 40 HD2 0.04 0.12 0.25 -0.04 3.68 4.04 1upmM1 PRO 40 HD3 0.09 0.43 0.32 -0.04 3.65 4.44 1upmM1 CYS 41 H -0.01 0.61 0.37 -0.55 8.50 8.92 1upmM1 CYS 41 HA 0.09 0.10 0.59 -0.75 4.58 4.60 1upmM1 CYS 41 HB2 0.25 -0.02 -0.18 -0.04 2.97 2.97 1upmM1 CYS 41 HB3 0.08 -0.05 -0.04 -0.04 2.97 2.92 1upmM1 LEU 42 H 0.18 0.21 0.13 -0.55 8.37 8.35 1upmM1 LEU 42 HA 0.05 0.34 1.11 -0.75 4.35 5.09 1upmM1 LEU 42 HB2 0.26 -0.01 0.11 -0.04 1.64 1.97 1upmM1 LEU 42 HB3 0.08 0.03 -0.02 -0.04 1.64 1.70 1upmM1 LEU 42 HG -0.03 0.10 0.01 -0.04 1.64 1.68 1upmM1 LEU 42 HD13 0.06 -0.03 -0.15 -0.04 0.93 0.77 1upmM1 LEU 42 HD23 -0.23 -0.00 -0.18 -0.04 0.89 0.44 1upmM1 GLU 43 H 0.14 0.58 0.32 -0.55 8.60 9.10 1upmM1 GLU 43 HA 0.24 0.21 0.77 -0.75 4.29 4.76 1upmM1 GLU 43 HB2 0.12 -0.03 -0.03 -0.04 2.09 2.11 1upmM1 GLU 43 HB3 0.28 -0.01 -0.12 -0.04 1.99 2.10 1upmM1 GLU 43 HG2 0.12 0.02 -0.26 -0.04 2.34 2.19 1upmM1 GLU 43 HG3 0.07 -0.03 -0.50 -0.04 2.34 1.84 1upmM1 PHE 44 H -0.14 0.58 0.30 -0.55 8.34 8.53 1upmM1 PHE 44 HA 0.09 0.39 1.03 -0.75 4.62 5.37 1upmM1 PHE 44 HB2 -0.18 0.04 0.05 -0.04 3.15 3.02 1upmM1 PHE 44 HB3 -0.06 -0.03 -0.16 -0.04 3.06 2.77 1upmM1 PHE 44 HD2 -0.17 -0.06 -0.22 -0.04 7.28 6.79 1upmM1 PHE 44 HE2 -0.24 0.02 -0.19 -0.04 7.38 6.92 1upmM1 PHE 44 HZ -0.05 -0.01 -0.09 -0.04 7.32 7.13 1upmM1 GLU 45 H -0.23 0.58 0.26 -0.55 8.60 8.66 1upmM1 GLU 45 HA -0.42 -0.01 0.71 -0.75 4.29 3.81 1upmM1 GLU 45 HB2 -1.48 0.06 -0.15 -0.04 2.09 0.48 1upmM1 GLU 45 HB3 -2.27 0.07 -0.06 -0.04 1.99 -0.31 1upmM1 GLU 45 HG2 -0.97 0.32 -0.22 -0.04 2.34 1.44 1upmM1 GLU 45 HG3 -0.55 -0.09 -0.49 -0.04 2.34 1.17 1upmM1 THR 46 H -0.14 0.07 0.16 -0.55 8.28 7.82 1upmM1 THR 46 HA -0.07 0.29 0.99 -0.75 4.39 4.83 1upmM1 THR 46 HB 0.01 0.07 0.00 -0.04 4.32 4.36 1upmM1 THR 46 HG23 0.12 0.02 -0.22 -0.04 1.22 1.10 1upmM1 ASP 47 H -0.13 -0.06 0.08 -0.55 8.40 7.74 1upmM1 ASP 47 HA -0.13 0.26 0.40 -0.75 4.63 4.40 1upmM1 ASP 47 HB2 -0.06 -0.06 0.13 -0.04 2.71 2.68 1upmM1 ASP 47 HB3 -0.27 0.04 -0.06 -0.04 2.70 2.37 1upmM1 HIS 48 H -0.05 0.05 0.02 -0.55 8.41 7.89 1upmM1 HIS 48 HA -0.07 0.22 0.98 -0.75 4.63 5.00 1upmM1 HIS 48 HB2 0.13 -0.06 0.16 -0.04 3.26 3.45 1upmM1 HIS 48 HB3 0.15 0.19 0.09 -0.04 3.20 3.58 1upmM1 HIS 48 HD2 -0.45 0.05 -0.01 -0.04 6.97 6.51 1upmM1 HIS 48 HE1 -0.04 -0.01 -0.05 -0.04 7.75 7.61 1upmM1 GLY 49 H -0.15 0.24 -0.16 -0.55 8.43 7.82 1upmM1 GLY 49 HA2 -0.62 0.03 0.23 -0.51 4.01 3.14 1upmM1 GLY 49 HA3 -0.92 0.04 0.20 -0.51 4.01 2.82 1upmM1 PHE 50 H -0.02 0.03 -0.22 -0.55 8.34 7.58 1upmM1 PHE 50 HA 0.08 0.24 0.92 -0.75 4.62 5.10 1upmM1 PHE 50 HB2 0.06 -0.01 -0.04 -0.04 3.15 3.12 1upmM1 PHE 50 HB3 0.02 -0.04 0.11 -0.04 3.06 3.10 1upmM1 PHE 50 HD2 -0.04 -0.00 -0.01 -0.04 7.28 7.18 1upmM1 PHE 50 HE2 -0.27 0.09 -0.08 -0.04 7.38 7.08 1upmM1 PHE 50 HZ 0.06 0.04 -0.12 -0.04 7.32 7.26 1upmM1 VAL 51 H 0.23 0.08 0.11 -0.55 8.24 8.11 1upmM1 VAL 51 HA 0.19 0.14 0.45 -0.75 4.13 4.15 1upmM1 VAL 51 HB 0.04 -0.04 0.10 -0.04 2.12 2.18 1upmM1 VAL 51 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 1upmM1 VAL 51 HG23 -0.06 0.06 -0.12 -0.04 0.95 0.79 1upmM1 TYR 52 H -0.04 0.57 0.27 -0.55 8.29 8.54 1upmM1 TYR 52 HA 0.10 0.15 0.64 -0.75 4.56 4.69 1upmM1 TYR 52 HB2 0.04 -0.08 0.08 -0.04 3.06 3.06 1upmM1 TYR 52 HB3 0.08 0.17 -0.24 -0.04 2.98 2.94 1upmM1 TYR 52 HD2 -0.02 0.14 -0.14 -0.04 7.15 7.09 1upmM1 TYR 52 HE2 -0.17 0.03 -0.04 -0.04 6.85 6.64 1upmM1 ARG 53 H 0.20 0.24 0.06 -0.55 8.46 8.40 1upmM1 ARG 53 HA 0.03 -0.00 0.91 -0.75 4.34 4.52 1upmM1 ARG 53 HB2 0.07 -0.02 0.17 -0.04 1.90 2.08 1upmM1 ARG 53 HB3 0.03 0.13 0.17 -0.04 1.80 2.10 1upmM1 ARG 53 HG2 0.03 0.10 0.13 -0.04 1.67 1.89 1upmM1 ARG 53 HG3 0.15 -0.05 -0.25 -0.04 1.67 1.47 1upmM1 ARG 53 HD2 0.09 -0.05 -0.01 -0.04 3.22 3.21 1upmM1 ARG 53 HD3 0.00 -0.03 0.07 -0.04 3.22 3.22 1upmM1 GLU 54 H -0.05 0.04 0.01 -0.55 8.60 8.05 1upmM1 GLU 54 HA -0.02 0.23 0.86 -0.75 4.29 4.60 1upmM1 GLU 54 HB2 0.17 0.00 0.04 -0.04 2.09 2.26 1upmM1 GLU 54 HB3 -0.26 -0.07 0.13 -0.04 1.99 1.75 1upmM1 GLU 54 HG2 -0.71 0.02 -0.23 -0.04 2.34 1.37 1upmM1 GLU 54 HG3 -0.13 0.04 0.02 -0.04 2.34 2.22 1upmM1 HIS 55 H 0.03 0.01 0.09 -0.55 8.41 7.99 1upmM1 HIS 55 HA 0.02 0.20 0.45 -0.75 4.63 4.55 1upmM1 HIS 55 HB2 0.06 -0.01 0.02 -0.04 3.26 3.30 1upmM1 HIS 55 HB3 -0.00 0.04 0.09 -0.04 3.20 3.28 1upmM1 HIS 55 HD2 0.05 0.05 -0.03 -0.04 6.97 6.99 1upmM1 HIS 55 HE1 0.13 0.01 0.01 -0.04 7.75 7.85 1upmM1 HIS 56 H -0.03 0.21 -0.16 -0.55 8.41 7.89 1upmM1 HIS 56 HA -0.21 0.14 0.52 -0.75 4.63 4.33 1upmM1 HIS 56 HB2 -0.78 0.04 -0.48 -0.04 3.26 2.00 1upmM1 HIS 56 HB3 -1.43 -0.00 -0.15 -0.04 3.20 1.57 1upmM1 HIS 56 HD2 -0.16 0.15 0.13 -0.04 6.97 7.06 1upmM1 HIS 56 HE1 -0.08 0.04 0.04 -0.04 7.75 7.69 1upmM1 ASN 57 H -0.75 0.01 0.14 -0.55 8.53 7.39 1upmM1 ASN 57 HA -0.10 0.25 0.88 -0.75 4.76 5.04 1upmM1 ASN 57 HB2 -0.23 -0.05 -0.10 -0.04 2.88 2.47 1upmM1 ASN 57 HB3 -0.13 0.01 0.01 -0.04 2.79 2.63 1upmM1 ASN 57 HD21 -0.04 0.07 -0.11 -0.04 7.03 6.91 1upmM1 ASN 57 HD22 -0.11 -0.09 -0.36 -0.04 7.74 7.14 1upmM1 SER 58 H -0.20 -0.09 0.11 -0.55 8.46 7.73 1upmM1 SER 58 HA -0.07 0.14 0.57 -0.75 4.49 4.37 1upmM1 SER 58 HB2 0.05 0.09 0.13 -0.04 3.95 4.17 1upmM1 SER 58 HB3 -0.01 -0.04 0.12 -0.04 3.93 3.96 1upmM1 PRO 59 HA -0.02 0.03 0.42 -0.51 4.44 4.36 1upmM1 PRO 59 HB2 0.01 0.02 0.11 -0.04 2.28 2.39 1upmM1 PRO 59 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 1upmM1 PRO 59 HG2 0.00 0.03 0.10 -0.04 2.03 2.13 1upmM1 PRO 59 HG3 -0.00 0.06 0.11 -0.04 2.03 2.16 1upmM1 PRO 59 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 1upmM1 PRO 59 HD3 -0.02 0.14 0.23 -0.04 3.65 3.96 1upmM1 GLY 60 H -0.05 0.14 0.14 -0.55 8.43 8.12 1upmM1 GLY 60 HA2 0.12 -0.01 0.26 -0.51 4.01 3.87 1upmM1 GLY 60 HA3 0.04 0.08 0.27 -0.51 4.01 3.88 1upmM1 TYR 61 H -0.12 0.46 -0.31 -0.55 8.29 7.77 1upmM1 TYR 61 HA -0.07 0.12 0.65 -0.75 4.56 4.50 1upmM1 TYR 61 HB2 0.01 0.01 -0.12 -0.04 3.06 2.91 1upmM1 TYR 61 HB3 -0.05 0.00 -0.09 -0.04 2.98 2.79 1upmM1 TYR 61 HD2 -0.06 0.06 -0.31 -0.04 7.15 6.81 1upmM1 TYR 61 HE2 -0.01 -0.10 -0.12 -0.04 6.85 6.58 1upmM1 TYR 62 H -0.46 0.29 0.19 -0.55 8.29 7.76 1upmM1 TYR 62 HA -0.06 0.18 0.64 -0.75 4.56 4.56 1upmM1 TYR 62 HB2 -0.18 -0.08 0.01 -0.04 3.06 2.77 1upmM1 TYR 62 HB3 -0.12 0.11 0.13 -0.04 2.98 3.06 1upmM1 TYR 62 HD2 -0.06 0.01 -0.18 -0.04 7.15 6.88 1upmM1 TYR 62 HE2 -0.01 -0.03 -0.11 -0.04 6.85 6.66 1upmM1 ASP 63 H -0.16 0.49 0.37 -0.55 8.40 8.54 1upmM1 ASP 63 HA -0.23 0.12 0.90 -0.75 4.63 4.67 1upmM1 ASP 63 HB2 -1.33 -0.02 -0.01 -0.04 2.71 1.31 1upmM1 ASP 63 HB3 -0.67 0.03 0.13 -0.04 2.70 2.15 1upmM1 GLY 64 H -0.07 0.13 0.13 -0.55 8.43 8.07 1upmM1 GLY 64 HA2 0.26 0.09 0.27 -0.51 4.01 4.12 1upmM1 GLY 64 HA3 0.18 0.17 0.43 -0.51 4.01 4.28 1upmM1 ARG 65 H -0.08 0.03 -0.36 -0.55 8.46 7.49 1upmM1 ARG 65 HA -0.14 0.14 0.46 -0.75 4.34 4.04 1upmM1 ARG 65 HB2 -0.32 -0.04 0.06 -0.04 1.90 1.57 1upmM1 ARG 65 HB3 -0.34 0.00 -0.03 -0.04 1.80 1.39 1upmM1 ARG 65 HG2 -0.18 0.01 -0.07 -0.04 1.67 1.40 1upmM1 ARG 65 HG3 -0.12 0.00 -0.18 -0.04 1.67 1.33 1upmM1 ARG 65 HD2 -0.18 -0.01 -0.02 -0.04 3.22 2.97 1upmM1 ARG 65 HD3 -0.07 -0.00 -0.04 -0.04 3.22 3.06 1upmM1 TYR 66 H 0.02 -0.04 -0.02 -0.55 8.29 7.70 1upmM1 TYR 66 HA 0.01 0.07 0.46 -0.75 4.56 4.34 1upmM1 TYR 66 HB2 0.04 -0.10 0.11 -0.04 3.06 3.07 1upmM1 TYR 66 HB3 0.05 0.15 -0.01 -0.04 2.98 3.12 1upmM1 TYR 66 HD2 -0.00 -0.00 0.03 -0.04 7.15 7.14 1upmM1 TYR 66 HE2 -0.01 0.00 -0.00 -0.04 6.85 6.80 1upmM1 TRP 67 H 0.25 0.08 0.12 -0.55 7.97 7.88 1upmM1 TRP 67 HA -0.04 0.15 0.71 -0.75 4.62 4.69 1upmM1 TRP 67 HB2 -0.04 -0.05 -0.06 -0.04 3.23 3.03 1upmM1 TRP 67 HB3 -0.12 0.10 0.01 -0.04 3.23 3.17 1upmM1 TRP 67 HD1 -0.01 0.11 -0.61 -0.04 7.22 6.67 1upmM1 TRP 67 HE1 -0.09 0.19 -0.12 -0.04 10.20 10.13 1upmM1 TRP 67 HE3 -0.02 -0.06 -0.47 -0.04 7.59 7.01 1upmM1 TRP 67 HZ2 -0.30 0.23 0.01 -0.04 7.44 7.33 1upmM1 TRP 67 HZ3 0.03 -0.10 -0.38 -0.04 7.13 6.64 1upmM1 TRP 67 HH2 -0.09 -0.02 -0.11 -0.04 7.19 6.93 1upmM1 THR 68 H -0.23 0.68 0.30 -0.55 8.28 8.49 1upmM1 THR 68 HA -0.07 0.19 1.10 -0.75 4.39 4.85 1upmM1 THR 68 HB -0.15 0.01 0.04 -0.04 4.32 4.17 1upmM1 THR 68 HG23 -0.49 0.02 0.04 -0.04 1.22 0.74 1upmM1 MET 69 H -0.00 0.12 0.15 -0.55 8.47 8.18 1upmM1 MET 69 HA 0.15 0.11 0.40 -0.75 4.52 4.42 1upmM1 MET 69 HB2 0.08 -0.05 0.08 -0.04 2.15 2.22 1upmM1 MET 69 HB3 0.06 -0.03 0.12 -0.04 2.03 2.14 1upmM1 MET 69 HG2 0.10 0.24 -0.54 -0.04 2.63 2.38 1upmM1 MET 69 HG3 0.14 -0.00 -0.12 -0.04 2.56 2.54 1upmM1 MET 69 HE3 0.09 -0.02 -0.02 -0.04 2.10 2.11 1upmM1 TRP 70 H 0.43 0.53 0.20 -0.55 7.97 8.58 1upmM1 TRP 70 HA 0.29 0.06 0.78 -0.75 4.62 5.00 1upmM1 TRP 70 HB2 0.31 0.01 -0.03 -0.04 3.23 3.47 1upmM1 TRP 70 HB3 0.15 -0.02 0.05 -0.04 3.23 3.37 1upmM1 TRP 70 HD1 0.05 -0.05 -0.10 -0.04 7.22 7.08 1upmM1 TRP 70 HE1 0.02 -0.04 -0.03 -0.04 10.20 10.11 1upmM1 TRP 70 HE3 -0.22 0.03 -0.02 -0.04 7.59 7.33 1upmM1 TRP 70 HZ2 -0.01 -0.03 -0.12 -0.04 7.44 7.24 1upmM1 TRP 70 HZ3 0.03 0.03 -0.04 -0.04 7.13 7.10 1upmM1 TRP 70 HH2 -0.03 0.05 -0.16 -0.04 7.19 7.01 1upmM1 LYS 71 H -0.34 0.12 0.05 -0.55 8.42 7.69 1upmM1 LYS 71 HA -0.20 -0.00 0.29 -0.75 4.32 3.66 1upmM1 LYS 71 HB2 -0.17 0.14 -0.01 -0.04 1.87 1.79 1upmM1 LYS 71 HB3 -0.16 -0.02 0.13 -0.04 1.79 1.69 1upmM1 LYS 71 HG2 -0.58 0.01 0.02 -0.04 1.46 0.87 1upmM1 LYS 71 HG3 -1.56 -0.07 -0.14 -0.04 1.46 -0.36 1upmM1 LYS 71 HD2 -0.11 0.01 -0.06 -0.04 1.69 1.49 1upmM1 LYS 71 HD3 -0.16 0.00 -0.01 -0.04 1.68 1.47 1upmM1 LYS 71 HE2 -0.37 0.01 -0.02 -0.04 2.99 2.57 1upmM1 LYS 71 HE3 -0.68 0.00 -0.04 -0.04 2.99 2.23 1upmM1 LEU 72 H -0.01 0.13 0.21 -0.55 8.37 8.16 1upmM1 LEU 72 HA 0.04 0.19 0.80 -0.75 4.35 4.62 1upmM1 LEU 72 HB2 0.05 -0.06 0.05 -0.04 1.64 1.64 1upmM1 LEU 72 HB3 0.11 0.07 0.14 -0.04 1.64 1.91 1upmM1 LEU 72 HG 0.01 -0.06 -0.30 -0.04 1.64 1.25 1upmM1 LEU 72 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.93 1upmM1 LEU 72 HD23 0.06 0.02 0.07 -0.04 0.89 0.99 1upmM1 PRO 73 HA -0.07 0.15 0.67 -0.51 4.44 4.69 1upmM1 PRO 73 HB2 -1.32 -0.05 -0.03 -0.04 2.28 0.84 1upmM1 PRO 73 HB3 -0.18 0.05 -0.02 -0.04 2.02 1.83 1upmM1 PRO 73 HG2 -0.15 0.01 0.06 -0.04 2.03 1.92 1upmM1 PRO 73 HG3 -0.07 0.05 0.04 -0.04 2.03 2.01 1upmM1 PRO 73 HD2 0.07 0.08 0.22 -0.04 3.68 4.00 1upmM1 PRO 73 HD3 0.03 0.17 0.18 -0.04 3.65 4.00 1upmM1 MET 74 H -0.10 0.65 0.25 -0.55 8.47 8.72 1upmM1 MET 74 HA -0.01 0.11 0.51 -0.75 4.52 4.38 1upmM1 MET 74 HB2 0.02 -0.01 0.25 -0.04 2.15 2.37 1upmM1 MET 74 HB3 0.04 -0.06 0.13 -0.04 2.03 2.09 1upmM1 MET 74 HG2 0.06 0.01 0.00 -0.04 2.63 2.67 1upmM1 MET 74 HG3 0.04 0.11 0.11 -0.04 2.56 2.78 1upmM1 MET 74 HE3 0.08 0.01 -0.18 -0.04 2.10 1.96 1upmM1 PHE 75 H -0.06 0.41 0.03 -0.55 8.34 8.16 1upmM1 PHE 75 HA 0.05 -0.01 0.33 -0.75 4.62 4.24 1upmM1 PHE 75 HB2 0.02 0.02 0.09 -0.04 3.15 3.24 1upmM1 PHE 75 HB3 0.02 -0.01 0.06 -0.04 3.06 3.09 1upmM1 PHE 75 HD2 0.01 0.01 0.04 -0.04 7.28 7.30 1upmM1 PHE 75 HE2 -0.05 -0.01 0.01 -0.04 7.38 7.29 1upmM1 PHE 75 HZ -0.11 -0.00 0.00 -0.04 7.32 7.17 1upmM1 GLY 76 H 0.18 0.11 0.16 -0.55 8.43 8.33 1upmM1 GLY 76 HA2 0.08 0.03 0.32 -0.51 4.01 3.93 1upmM1 GLY 76 HA3 0.09 0.03 0.43 -0.51 4.01 4.05 1upmM1 CYS 77 H 0.07 0.46 -0.18 -0.55 8.50 8.30 1upmM1 CYS 77 HA 0.05 -0.02 0.56 -0.75 4.58 4.41 1upmM1 CYS 77 HB2 0.05 0.07 0.12 -0.04 2.97 3.17 1upmM1 CYS 77 HB3 0.05 0.07 0.17 -0.04 2.97 3.21 1upmM1 THR 78 H 0.03 0.03 0.26 -0.55 8.28 8.05 1upmM1 THR 78 HA 0.02 0.28 0.86 -0.75 4.39 4.79 1upmM1 THR 78 HB 0.01 -0.01 0.17 -0.04 4.32 4.45 1upmM1 THR 78 HG23 0.01 0.05 -0.11 -0.04 1.22 1.13 1upmM1 ASP 79 H 0.03 0.06 0.14 -0.55 8.40 8.08 1upmM1 ASP 79 HA 0.02 0.33 0.98 -0.75 4.63 5.20 1upmM1 ASP 79 HB2 0.02 0.11 -0.02 -0.04 2.71 2.78 1upmM1 ASP 79 HB3 0.03 -0.03 0.19 -0.04 2.70 2.85 1upmM1 PRO 80 HA 0.05 0.07 0.23 -0.51 4.44 4.28 1upmM1 PRO 80 HB2 0.04 0.03 -0.02 -0.04 2.28 2.29 1upmM1 PRO 80 HB3 0.05 0.07 0.00 -0.04 2.02 2.10 1upmM1 PRO 80 HG2 0.03 0.00 0.08 -0.04 2.03 2.10 1upmM1 PRO 80 HG3 0.03 0.11 0.07 -0.04 2.03 2.19 1upmM1 PRO 80 HD2 0.02 0.12 0.29 -0.04 3.68 4.08 1upmM1 PRO 80 HD3 0.03 0.30 0.13 -0.04 3.65 4.06 1upmM1 ALA 81 H 0.03 0.14 -0.27 -0.55 8.40 7.75 1upmM1 ALA 81 HA 0.03 0.08 0.48 -0.75 4.34 4.17 1upmM1 ALA 81 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1upmM1 GLN 82 H 0.04 0.33 -0.16 -0.55 8.47 8.13 1upmM1 GLN 82 HA 0.04 0.08 0.57 -0.75 4.36 4.30 1upmM1 GLN 82 HB2 0.05 0.09 0.17 -0.04 2.15 2.41 1upmM1 GLN 82 HB3 0.05 0.03 0.00 -0.04 2.02 2.06 1upmM1 GLN 82 HG2 0.04 0.03 0.05 -0.04 2.40 2.48 1upmM1 GLN 82 HG3 0.04 -0.07 0.08 -0.04 2.39 2.39 1upmM1 GLN 82 HE21 0.04 0.04 0.07 -0.04 6.97 7.08 1upmM1 GLN 82 HE22 0.03 -0.00 0.05 -0.04 7.69 7.73 1upmM1 VAL 83 H 0.05 0.24 -0.10 -0.55 8.24 7.88 1upmM1 VAL 83 HA 0.06 0.06 0.41 -0.75 4.13 3.90 1upmM1 VAL 83 HB 0.06 0.11 0.14 -0.04 2.12 2.38 1upmM1 VAL 83 HG13 0.05 0.00 -0.10 -0.04 0.97 0.88 1upmM1 VAL 83 HG23 0.06 0.02 0.01 -0.04 0.95 0.99 1upmM1 LEU 84 H 0.04 0.50 -0.10 -0.55 8.37 8.26 1upmM1 LEU 84 HA 0.02 0.03 0.31 -0.75 4.35 3.96 1upmM1 LEU 84 HB2 0.03 0.04 0.08 -0.04 1.64 1.75 1upmM1 LEU 84 HB3 0.02 -0.01 0.00 -0.04 1.64 1.61 1upmM1 LEU 84 HG 0.05 0.12 0.06 -0.04 1.64 1.83 1upmM1 LEU 84 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.84 1upmM1 LEU 84 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.83 1upmM1 ASN 85 H 0.03 0.40 -0.36 -0.55 8.53 8.06 1upmM1 ASN 85 HA 0.01 0.03 0.62 -0.75 4.76 4.67 1upmM1 ASN 85 HB2 0.03 0.32 0.27 -0.04 2.88 3.46 1upmM1 ASN 85 HB3 0.05 0.01 0.08 -0.04 2.79 2.89 1upmM1 ASN 85 HD21 0.02 -0.02 0.01 -0.04 7.03 6.99 1upmM1 ASN 85 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 1upmM1 GLU 86 H 0.06 0.64 -0.01 -0.55 8.60 8.74 1upmM1 GLU 86 HA 0.16 0.01 0.49 -0.75 4.29 4.19 1upmM1 GLU 86 HB2 0.10 0.12 0.17 -0.04 2.09 2.44 1upmM1 GLU 86 HB3 0.26 -0.05 0.02 -0.04 1.99 2.18 1upmM1 GLU 86 HG2 0.14 0.11 0.05 -0.04 2.34 2.60 1upmM1 GLU 86 HG3 0.22 0.00 0.00 -0.04 2.34 2.53 1upmM1 LEU 87 H -0.05 0.49 -0.21 -0.55 8.37 8.06 1upmM1 LEU 87 HA -0.26 -0.00 0.33 -0.75 4.35 3.67 1upmM1 LEU 87 HB2 -0.07 -0.01 0.02 -0.04 1.64 1.54 1upmM1 LEU 87 HB3 -0.05 0.10 0.11 -0.04 1.64 1.77 1upmM1 LEU 87 HG -0.09 0.02 -0.26 -0.04 1.64 1.27 1upmM1 LEU 87 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 1upmM1 LEU 87 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 1upmM1 GLU 88 H -0.08 0.45 -0.22 -0.55 8.60 8.20 1upmM1 GLU 88 HA -0.15 0.03 0.50 -0.75 4.29 3.91 1upmM1 GLU 88 HB2 -0.04 0.12 0.17 -0.04 2.09 2.30 1upmM1 GLU 88 HB3 -0.06 -0.05 0.03 -0.04 1.99 1.86 1upmM1 GLU 88 HG2 -0.04 0.25 0.11 -0.04 2.34 2.62 1upmM1 GLU 88 HG3 -0.03 -0.06 0.03 -0.04 2.34 2.24 1upmM1 GLU 89 H -0.09 0.45 -0.23 -0.55 8.60 8.18 1upmM1 GLU 89 HA -0.04 0.02 0.51 -0.75 4.29 4.03 1upmM1 GLU 89 HB2 0.10 0.12 0.16 -0.04 2.09 2.44 1upmM1 GLU 89 HB3 0.36 0.01 0.06 -0.04 1.99 2.37 1upmM1 GLU 89 HG2 0.19 -0.02 0.04 -0.04 2.34 2.50 1upmM1 GLU 89 HG3 0.10 -0.01 0.01 -0.04 2.34 2.40 1upmM1 CYS 90 H -0.72 0.74 -0.00 -0.55 8.50 7.97 1upmM1 CYS 90 HA -1.64 -0.01 0.41 -0.75 4.58 2.59 1upmM1 CYS 90 HB2 -1.98 0.00 0.06 -0.04 2.97 1.02 1upmM1 CYS 90 HB3 -0.72 0.09 0.09 -0.04 2.97 2.38 1upmM1 LYS 91 H -0.42 0.58 -0.18 -0.55 8.42 7.85 1upmM1 LYS 91 HA -0.49 0.08 0.14 -0.75 4.32 3.29 1upmM1 LYS 91 HB2 -0.32 0.08 0.09 -0.04 1.87 1.68 1upmM1 LYS 91 HB3 -0.48 -0.04 -0.14 -0.04 1.79 1.10 1upmM1 LYS 91 HG2 -1.38 -0.01 -0.03 -0.04 1.46 -0.01 1upmM1 LYS 91 HG3 -0.47 0.01 -0.00 -0.04 1.46 0.96 1upmM1 LYS 91 HD2 -0.17 -0.02 -0.07 -0.04 1.69 1.39 1upmM1 LYS 91 HD3 -0.21 -0.00 -0.13 -0.04 1.68 1.30 1upmM1 LYS 91 HE2 -0.23 0.01 -0.04 -0.04 2.99 2.69 1upmM1 LYS 91 HE3 -0.26 0.00 -0.02 -0.04 2.99 2.68 1upmM1 LYS 92 H -0.22 0.44 -0.28 -0.55 8.42 7.81 1upmM1 LYS 92 HA -0.13 0.01 0.48 -0.75 4.32 3.92 1upmM1 LYS 92 HB2 -0.10 0.06 0.14 -0.04 1.87 1.93 1upmM1 LYS 92 HB3 -0.08 0.08 0.14 -0.04 1.79 1.89 1upmM1 LYS 92 HG2 -0.06 -0.00 -0.11 -0.04 1.46 1.25 1upmM1 LYS 92 HG3 -0.06 -0.04 0.06 -0.04 1.46 1.37 1upmM1 LYS 92 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.59 1upmM1 LYS 92 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 1upmM1 LYS 92 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 1upmM1 LYS 92 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1upmM1 GLU 93 H -0.17 0.42 -0.21 -0.55 8.60 8.10 1upmM1 GLU 93 HA -0.17 0.03 0.52 -0.75 4.29 3.92 1upmM1 GLU 93 HB2 0.06 -0.04 0.07 -0.04 2.09 2.14 1upmM1 GLU 93 HB3 0.02 0.09 0.12 -0.04 1.99 2.18 1upmM1 GLU 93 HG2 -0.36 -0.03 -0.11 -0.04 2.34 1.80 1upmM1 GLU 93 HG3 -0.45 -0.01 0.06 -0.04 2.34 1.89 1upmM1 TYR 94 H -0.15 0.59 -0.14 -0.55 8.29 8.03 1upmM1 TYR 94 HA -0.10 0.13 0.86 -0.75 4.56 4.70 1upmM1 TYR 94 HB2 -0.35 0.11 0.07 -0.04 3.06 2.85 1upmM1 TYR 94 HB3 -0.14 -0.14 0.06 -0.04 2.98 2.71 1upmM1 TYR 94 HD2 -0.22 0.01 -0.08 -0.04 7.15 6.83 1upmM1 TYR 94 HE2 0.05 -0.03 -0.06 -0.04 6.85 6.76 1upmM1 PRO 95 HA -0.09 0.13 0.39 -0.51 4.44 4.37 1upmM1 PRO 95 HB2 0.01 -0.07 0.03 -0.04 2.28 2.21 1upmM1 PRO 95 HB3 -0.06 0.10 0.11 -0.04 2.02 2.12 1upmM1 PRO 95 HG2 -0.03 -0.06 0.01 -0.04 2.03 1.91 1upmM1 PRO 95 HG3 -0.06 0.06 0.03 -0.04 2.03 2.03 1upmM1 PRO 95 HD2 -0.08 0.06 0.02 -0.04 3.68 3.64 1upmM1 PRO 95 HD3 -0.12 0.32 -0.45 -0.04 3.65 3.36 1upmM1 ASN 96 H 0.03 0.09 -0.34 -0.55 8.53 7.76 1upmM1 ASN 96 HA -0.01 0.07 0.72 -0.75 4.76 4.78 1upmM1 ASN 96 HB2 -0.00 0.01 0.13 -0.04 2.88 2.98 1upmM1 ASN 96 HB3 0.01 -0.02 0.04 -0.04 2.79 2.78 1upmM1 ASN 96 HD21 0.10 -0.03 -0.06 -0.04 7.03 7.01 1upmM1 ASN 96 HD22 0.03 0.01 -0.03 -0.04 7.74 7.71 1upmM1 ALA 97 H 0.06 0.43 -0.31 -0.55 8.40 8.04 1upmM1 ALA 97 HA -0.11 0.19 0.87 -0.75 4.34 4.54 1upmM1 ALA 97 HB3 0.04 -0.03 -0.10 -0.04 1.41 1.28 1upmM1 PHE 98 H -0.09 0.50 0.33 -0.55 8.34 8.53 1upmM1 PHE 98 HA -0.08 0.23 0.89 -0.75 4.62 4.90 1upmM1 PHE 98 HB2 -0.72 -0.05 0.16 -0.04 3.15 2.50 1upmM1 PHE 98 HB3 0.02 0.00 0.07 -0.04 3.06 3.10 1upmM1 PHE 98 HD2 -0.34 0.05 0.06 -0.04 7.28 7.01 1upmM1 PHE 98 HE2 -0.31 -0.00 -0.04 -0.04 7.38 6.98 1upmM1 PHE 98 HZ -1.36 -0.01 -0.07 -0.04 7.32 5.85 1upmM1 ILE 99 H 0.23 0.54 0.26 -0.55 8.25 8.72 1upmM1 ILE 99 HA 0.28 0.31 1.17 -0.75 4.18 5.18 1upmM1 ILE 99 HB 0.12 -0.08 0.07 -0.04 1.89 1.97 1upmM1 ILE 99 HG12 0.00 -0.02 -0.19 -0.04 1.49 1.24 1upmM1 ILE 99 HG13 0.12 0.01 -0.66 -0.04 1.21 0.64 1upmM1 ILE 99 HG23 -0.02 -0.00 -0.12 -0.04 0.93 0.75 1upmM1 ILE 99 HD13 -0.25 0.02 -0.23 -0.04 0.88 0.37 1upmM1 ARG 100 H 0.29 0.61 0.34 -0.55 8.46 9.15 1upmM1 ARG 100 HA -0.07 0.07 1.20 -0.75 4.34 4.79 1upmM1 ARG 100 HB2 -0.19 0.10 -0.05 -0.04 1.90 1.72 1upmM1 ARG 100 HB3 -0.02 -0.02 -0.13 -0.04 1.80 1.60 1upmM1 ARG 100 HG2 0.07 0.03 -0.02 -0.04 1.67 1.70 1upmM1 ARG 100 HG3 -0.16 -0.04 -0.22 -0.04 1.67 1.21 1upmM1 ARG 100 HD2 -0.46 0.00 -0.16 -0.04 3.22 2.55 1upmM1 ARG 100 HD3 -1.16 0.04 -0.15 -0.04 3.22 1.90 1upmM1 ILE 101 H -0.51 0.61 0.35 -0.55 8.25 8.15 1upmM1 ILE 101 HA -0.15 0.25 1.08 -0.75 4.18 4.60 1upmM1 ILE 101 HB -0.99 0.01 0.10 -0.04 1.89 0.96 1upmM1 ILE 101 HG12 -0.10 0.02 -0.06 -0.04 1.49 1.31 1upmM1 ILE 101 HG13 -0.21 -0.04 -0.23 -0.04 1.21 0.68 1upmM1 ILE 101 HG23 -0.07 -0.02 -0.19 -0.04 0.93 0.61 1upmM1 ILE 101 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.72 1upmM1 ILE 102 H -0.13 0.63 0.38 -0.55 8.25 8.59 1upmM1 ILE 102 HA -0.18 0.28 0.92 -0.75 4.18 4.44 1upmM1 ILE 102 HB -0.41 0.01 0.12 -0.04 1.89 1.57 1upmM1 ILE 102 HG12 -0.15 0.17 -0.03 -0.04 1.49 1.43 1upmM1 ILE 102 HG13 -0.37 -0.08 -0.15 -0.04 1.21 0.57 1upmM1 ILE 102 HG23 -0.23 -0.02 -0.17 -0.04 0.93 0.46 1upmM1 ILE 102 HD13 -0.31 -0.01 -0.15 -0.04 0.88 0.37 1upmM1 GLY 103 H -0.24 0.42 0.29 -0.55 8.43 8.35 1upmM1 GLY 103 HA2 -0.04 0.41 0.75 -0.51 4.01 4.62 1upmM1 GLY 103 HA3 0.02 -0.00 0.21 -0.51 4.01 3.74 1upmM1 PHE 104 H 0.17 0.66 0.26 -0.55 8.34 8.87 1upmM1 PHE 104 HA -0.13 0.13 0.82 -0.75 4.62 4.68 1upmM1 PHE 104 HB2 0.03 -0.04 0.10 -0.04 3.15 3.19 1upmM1 PHE 104 HB3 0.01 -0.00 -0.13 -0.04 3.06 2.89 1upmM1 PHE 104 HD2 -0.04 0.05 -0.13 -0.04 7.28 7.11 1upmM1 PHE 104 HE2 -0.03 0.01 -0.11 -0.04 7.38 7.21 1upmM1 PHE 104 HZ 0.00 0.02 -0.10 -0.04 7.32 7.21 1upmM1 ASP 105 H -0.07 0.60 0.31 -0.55 8.40 8.69 1upmM1 ASP 105 HA 0.31 0.22 0.97 -0.75 4.63 5.37 1upmM1 ASP 105 HB2 -0.20 0.11 0.09 -0.04 2.71 2.68 1upmM1 ASP 105 HB3 -0.07 0.09 0.25 -0.04 2.70 2.93 1upmM1 SER 106 H 0.18 0.29 0.14 -0.55 8.46 8.52 1upmM1 SER 106 HA 0.08 0.09 0.16 -0.75 4.49 4.06 1upmM1 SER 106 HB2 0.06 0.05 0.09 -0.04 3.95 4.12 1upmM1 SER 106 HB3 0.12 0.00 0.06 -0.04 3.93 4.08 1upmM1 ASN 107 H 0.11 0.06 -0.12 -0.55 8.53 8.03 1upmM1 ASN 107 HA 0.05 0.15 0.61 -0.75 4.76 4.82 1upmM1 ASN 107 HB2 0.09 -0.04 0.05 -0.04 2.88 2.94 1upmM1 ASN 107 HB3 0.06 0.05 -0.04 -0.04 2.79 2.82 1upmM1 ASN 107 HD21 0.06 0.04 0.03 -0.04 7.03 7.11 1upmM1 ASN 107 HD22 0.10 0.02 0.04 -0.04 7.74 7.85 1upmM1 ARG 108 H 0.07 0.04 -0.14 -0.55 8.46 7.88 1upmM1 ARG 108 HA 0.03 0.18 0.73 -0.75 4.34 4.53 1upmM1 ARG 108 HB2 0.02 -0.02 0.00 -0.04 1.90 1.87 1upmM1 ARG 108 HB3 0.01 0.03 -0.03 -0.04 1.80 1.78 1upmM1 ARG 108 HG2 0.04 0.05 -0.04 -0.04 1.67 1.68 1upmM1 ARG 108 HG3 0.07 -0.09 -0.08 -0.04 1.67 1.53 1upmM1 ARG 108 HD2 0.07 0.00 -0.02 -0.04 3.22 3.23 1upmM1 ARG 108 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 1upmM1 GLU 109 H 0.06 0.18 -0.08 -0.55 8.60 8.21 1upmM1 GLU 109 HA 0.07 -0.05 0.27 -0.75 4.29 3.82 1upmM1 GLU 109 HB2 0.03 0.03 -0.31 -0.04 2.09 1.80 1upmM1 GLU 109 HB3 0.03 0.07 0.21 -0.04 1.99 2.25 1upmM1 GLU 109 HG2 0.04 -0.04 0.01 -0.04 2.34 2.31 1upmM1 GLU 109 HG3 0.03 -0.02 0.01 -0.04 2.34 2.31 1upmM1 VAL 110 H 0.03 0.27 0.08 -0.55 8.24 8.07 1upmM1 VAL 110 HA -0.02 0.16 0.74 -0.75 4.13 4.26 1upmM1 VAL 110 HB -0.06 -0.14 -0.07 -0.04 2.12 1.81 1upmM1 VAL 110 HG13 -0.12 0.00 -0.30 -0.04 0.97 0.52 1upmM1 VAL 110 HG23 -0.02 0.07 -0.23 -0.04 0.95 0.73 1upmM1 GLN 111 H -0.10 0.17 0.10 -0.55 8.47 8.10 1upmM1 GLN 111 HA -0.31 0.11 0.85 -0.75 4.36 4.26 1upmM1 GLN 111 HB2 -0.22 0.01 0.11 -0.04 2.15 2.01 1upmM1 GLN 111 HB3 -0.35 0.09 0.09 -0.04 2.02 1.80 1upmM1 GLN 111 HG2 -0.76 -0.01 -0.08 -0.04 2.40 1.51 1upmM1 GLN 111 HG3 -0.12 -0.05 0.00 -0.04 2.39 2.17 1upmM1 GLN 111 HE21 -0.23 0.02 -0.05 -0.04 6.97 6.66 1upmM1 GLN 111 HE22 -0.29 0.06 -0.01 -0.04 7.69 7.40 1upmM1 CYS 112 H -0.58 0.51 0.37 -0.55 8.50 8.25 1upmM1 CYS 112 HA -0.40 0.18 0.77 -0.75 4.58 4.37 1upmM1 CYS 112 HB2 -2.33 0.00 -0.01 -0.04 2.97 0.59 1upmM1 CYS 112 HB3 -1.43 0.00 0.07 -0.04 2.97 1.57 1upmM1 ILE 113 H -0.32 0.19 0.17 -0.55 8.25 7.73 1upmM1 ILE 113 HA 0.02 0.22 0.81 -0.75 4.18 4.48 1upmM1 ILE 113 HB 0.01 -0.17 0.03 -0.04 1.89 1.72 1upmM1 ILE 113 HG12 0.09 -0.06 -0.30 -0.04 1.49 1.18 1upmM1 ILE 113 HG13 0.37 -0.01 -0.11 -0.04 1.21 1.43 1upmM1 ILE 113 HG23 0.31 0.03 -0.23 -0.04 0.93 1.00 1upmM1 ILE 113 HD13 0.49 0.11 0.02 -0.04 0.88 1.47 1upmM1 SER 114 H 0.08 0.23 0.07 -0.55 8.46 8.30 1upmM1 SER 114 HA -0.11 0.32 0.57 -0.75 4.49 4.52 1upmM1 SER 114 HB2 -0.17 0.05 -0.01 -0.04 3.95 3.78 1upmM1 SER 114 HB3 -0.09 -0.06 0.02 -0.04 3.93 3.76 1upmM1 PHE 115 H -0.33 0.52 0.31 -0.55 8.34 8.28 1upmM1 PHE 115 HA -0.00 0.22 0.76 -0.75 4.62 4.84 1upmM1 PHE 115 HB2 0.03 0.11 0.14 -0.04 3.15 3.38 1upmM1 PHE 115 HB3 0.02 0.02 -0.16 -0.04 3.06 2.90 1upmM1 PHE 115 HD2 0.03 0.11 -0.26 -0.04 7.28 7.12 1upmM1 PHE 115 HE2 0.05 -0.01 -0.14 -0.04 7.38 7.25 1upmM1 PHE 115 HZ 0.05 -0.04 -0.10 -0.04 7.32 7.19 1upmM1 ILE 116 H 0.17 0.25 0.16 -0.55 8.25 8.28 1upmM1 ILE 116 HA 0.02 0.05 0.74 -0.75 4.18 4.23 1upmM1 ILE 116 HB 0.07 0.04 0.11 -0.04 1.89 2.07 1upmM1 ILE 116 HG12 -0.19 0.01 -0.07 -0.04 1.49 1.20 1upmM1 ILE 116 HG13 0.04 -0.04 0.01 -0.04 1.21 1.19 1upmM1 ILE 116 HG23 -0.01 0.01 -0.01 -0.04 0.93 0.88 1upmM1 ILE 116 HD13 0.27 -0.02 -0.06 -0.04 0.88 1.03 1upmM1 ALA 117 H 0.02 0.63 0.54 -0.55 8.40 9.05 1upmM1 ALA 117 HA 0.17 0.17 0.97 -0.75 4.34 4.89 1upmM1 ALA 117 HB3 -0.03 -0.02 -0.02 -0.04 1.41 1.30 1upmM1 TYR 118 H 0.12 0.37 0.30 -0.55 8.29 8.53 1upmM1 TYR 118 HA -0.02 0.10 0.52 -0.75 4.56 4.41 1upmM1 TYR 118 HB2 -0.04 0.06 -0.00 -0.04 3.06 3.04 1upmM1 TYR 118 HB3 -0.05 -0.08 0.02 -0.04 2.98 2.82 1upmM1 TYR 118 HD2 -0.07 -0.02 -0.09 -0.04 7.15 6.93 1upmM1 TYR 118 HE2 -0.09 0.02 -0.08 -0.04 6.85 6.66 1upmM1 LYS 119 H -0.79 0.24 0.16 -0.55 8.42 7.48 1upmM1 LYS 119 HA -0.47 0.18 0.89 -0.75 4.32 4.16 1upmM1 LYS 119 HB2 -0.23 -0.07 0.06 -0.04 1.87 1.60 1upmM1 LYS 119 HB3 -0.18 0.04 0.02 -0.04 1.79 1.64 1upmM1 LYS 119 HG2 -0.03 0.04 0.02 -0.04 1.46 1.45 1upmM1 LYS 119 HG3 -0.18 -0.09 -0.31 -0.04 1.46 0.84 1upmM1 LYS 119 HD2 0.07 0.03 -0.04 -0.04 1.69 1.71 1upmM1 LYS 119 HD3 -0.88 -0.02 -0.07 -0.04 1.68 0.67 1upmM1 LYS 119 HE2 -0.06 -0.09 -0.06 -0.04 2.99 2.73 1upmM1 LYS 119 HE3 0.04 0.18 -0.05 -0.04 2.99 3.12 1upmM1 PRO 120 HA -0.25 0.19 0.56 -0.51 4.44 4.43 1upmM1 PRO 120 HB2 -0.15 -0.01 0.02 -0.04 2.28 2.09 1upmM1 PRO 120 HB3 -0.19 0.04 -0.19 -0.04 2.02 1.64 1upmM1 PRO 120 HG2 -0.81 0.01 -0.16 -0.04 2.03 1.03 1upmM1 PRO 120 HG3 -0.90 0.09 -0.33 -0.04 2.03 0.85 1upmM1 PRO 120 HD2 -1.34 0.02 0.09 -0.04 3.68 2.40 1upmM1 PRO 120 HD3 -1.00 0.25 -0.13 -0.04 3.65 2.73 1upmM1 ALA 121 H -0.03 0.16 0.16 -0.55 8.40 8.14 1upmM1 ALA 121 HA -0.03 -0.03 0.32 -0.75 4.34 3.85 1upmM1 ALA 121 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1upmM1 GLY 122 H -0.03 0.09 0.18 -0.55 8.43 8.14 1upmM1 GLY 122 HA2 -0.09 -0.02 0.33 -0.51 4.01 3.72 1upmM1 GLY 122 HA3 -0.14 0.12 0.47 -0.51 4.01 3.94 1upmM1 TYR 123 H 0.07 0.26 -0.17 -0.55 8.29 7.89 1upmM1 TYR 123 HA 0.10 0.21 0.70 -0.75 4.56 4.82 1upmM1 TYR 123 HB2 -0.09 0.18 -0.10 -0.04 3.06 3.00 1upmM1 TYR 123 HB3 0.26 -0.03 -0.02 -0.04 2.98 3.14 1upmM1 TYR 123 HD2 0.20 0.07 -0.28 -0.04 7.15 7.10 1upmM1 TYR 123 HE2 0.23 -0.03 -0.07 -0.04 6.85 6.94