============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 36 1.040 14.308 -17.506 0.822 -99.200 -91.000 TRP6 36 1.020 14.927 -18.714 2.747 -99.200 -91.000 TYR 37 0.840 7.262 -21.139 -2.033 -99.200 -91.000 TYR 50 0.840 9.536 -13.309 -8.668 -99.200 -91.000 PHE 63 1.000 8.095 -10.938 4.942 -99.200 -91.000 PHE 72 1.000 20.601 -19.190 -3.138 -99.200 -91.000 PHE 84 1.000 7.447 -14.201 16.317 -99.200 -91.000 TYR 87 0.840 9.018 -17.285 7.585 -99.200 -91.000 TYR 88 0.840 8.352 -25.608 4.944 -99.200 -91.000 TYR 92 0.840 12.248 -21.203 -9.162 -99.200 -91.000 PHE 99 1.000 8.999 -26.908 -1.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3pL1 GLU 1 HA -0.00 -0.07 0.18 -0.75 4.29 3.64 3h3pL1 GLU 1 HB2 0.00 -0.01 -0.00 -0.04 2.09 2.03 3h3pL1 GLU 1 HB3 0.00 -0.03 0.00 -0.04 1.99 1.93 3h3pL1 GLU 1 HG2 0.00 -0.04 -0.41 -0.04 2.34 1.85 3h3pL1 GLU 1 HG3 -0.00 0.04 -0.18 -0.04 2.34 2.15 3h3pL1 ILE 2 H -0.01 0.16 0.04 -0.55 8.25 7.89 3h3pL1 ILE 2 HA -0.00 0.10 0.60 -0.75 4.18 4.13 3h3pL1 ILE 2 HB -0.02 0.01 0.07 -0.04 1.89 1.90 3h3pL1 ILE 2 HG12 -0.00 -0.01 -0.13 -0.04 1.49 1.30 3h3pL1 ILE 2 HG13 -0.01 0.02 -0.11 -0.04 1.21 1.07 3h3pL1 ILE 2 HG23 -0.00 -0.04 -0.23 -0.04 0.93 0.61 3h3pL1 ILE 2 HD13 -0.02 0.01 -0.12 -0.04 0.88 0.71 3h3pL1 VAL 3 H 0.01 0.14 0.20 -0.55 8.24 8.03 3h3pL1 VAL 3 HA 0.01 0.20 0.85 -0.75 4.13 4.44 3h3pL1 VAL 3 HB 0.02 -0.04 0.15 -0.04 2.12 2.21 3h3pL1 VAL 3 HG13 0.03 -0.00 -0.21 -0.04 0.97 0.74 3h3pL1 VAL 3 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 3h3pL1 LEU 4 H 0.02 0.28 0.05 -0.55 8.37 8.17 3h3pL1 LEU 4 HA 0.02 0.36 0.97 -0.75 4.35 4.94 3h3pL1 LEU 4 HB2 -0.01 0.02 -0.14 -0.04 1.64 1.47 3h3pL1 LEU 4 HB3 -0.04 -0.03 -0.17 -0.04 1.64 1.37 3h3pL1 LEU 4 HG -0.04 -0.01 -0.41 -0.04 1.64 1.14 3h3pL1 LEU 4 HD13 -0.14 -0.02 -0.32 -0.04 0.93 0.42 3h3pL1 LEU 4 HD23 -0.04 0.01 -0.24 -0.04 0.89 0.58 3h3pL1 THR 5 H 0.04 0.84 0.28 -0.55 8.28 8.88 3h3pL1 THR 5 HA 0.05 0.05 0.80 -0.75 4.39 4.54 3h3pL1 THR 5 HB 0.04 -0.03 0.13 -0.04 4.32 4.43 3h3pL1 THR 5 HG23 0.04 0.02 -0.06 -0.04 1.22 1.18 3h3pL1 GLN 6 H 0.07 0.11 0.25 -0.55 8.47 8.35 3h3pL1 GLN 6 HA 0.11 0.26 0.92 -0.75 4.36 4.90 3h3pL1 GLN 6 HB2 0.09 -0.02 0.04 -0.04 2.15 2.21 3h3pL1 GLN 6 HB3 0.13 0.15 -0.11 -0.04 2.02 2.16 3h3pL1 GLN 6 HG2 0.06 0.09 -0.02 -0.04 2.40 2.49 3h3pL1 GLN 6 HG3 0.08 -0.14 0.05 -0.04 2.39 2.33 3h3pL1 GLN 6 HE21 0.26 0.28 0.05 -0.04 6.97 7.51 3h3pL1 GLN 6 HE22 0.22 0.14 -0.12 -0.04 7.69 7.88 3h3pL1 SER 7 H 0.12 0.59 0.23 -0.55 8.46 8.86 3h3pL1 SER 7 HA 0.06 0.02 0.68 -0.75 4.49 4.50 3h3pL1 SER 7 HB2 0.06 -0.00 -0.26 -0.04 3.95 3.70 3h3pL1 SER 7 HB3 0.06 -0.01 -0.01 -0.04 3.93 3.93 3h3pL1 PRO 8 HA 0.04 0.05 0.39 -0.51 4.44 4.41 3h3pL1 PRO 8 HB2 0.02 -0.03 -0.05 -0.04 2.28 2.18 3h3pL1 PRO 8 HB3 0.02 0.04 0.09 -0.04 2.02 2.14 3h3pL1 PRO 8 HG2 0.02 -0.01 -0.16 -0.04 2.03 1.83 3h3pL1 PRO 8 HG3 0.01 0.07 0.05 -0.04 2.03 2.11 3h3pL1 PRO 8 HD2 0.02 0.08 0.35 -0.04 3.68 4.10 3h3pL1 PRO 8 HD3 0.02 0.17 0.30 -0.04 3.65 4.10 3h3pL1 GLY 9 H 0.03 0.11 0.15 -0.55 8.43 8.18 3h3pL1 GLY 9 HA2 0.04 0.19 0.51 -0.51 4.01 4.24 3h3pL1 GLY 9 HA3 0.03 0.01 0.38 -0.51 4.01 3.93 3h3pL1 THR 10 H 0.03 0.05 -0.19 -0.55 8.28 7.62 3h3pL1 THR 10 HA 0.04 0.37 0.97 -0.75 4.39 5.00 3h3pL1 THR 10 HB 0.03 -0.09 0.08 -0.04 4.32 4.30 3h3pL1 THR 10 HG23 0.04 0.01 -0.18 -0.04 1.22 1.04 3h3pL1 GLN 11 H 0.02 0.37 0.07 -0.55 8.47 8.40 3h3pL1 GLN 11 HA 0.01 0.04 0.75 -0.75 4.36 4.41 3h3pL1 GLN 11 HB2 -0.02 0.05 0.09 -0.04 2.15 2.24 3h3pL1 GLN 11 HB3 -0.04 -0.02 -0.10 -0.04 2.02 1.81 3h3pL1 GLN 11 HG2 -0.01 -0.00 -0.02 -0.04 2.40 2.32 3h3pL1 GLN 11 HG3 -0.06 0.00 -0.06 -0.04 2.39 2.23 3h3pL1 GLN 11 HE21 -0.02 -0.02 0.07 -0.04 6.97 6.96 3h3pL1 GLN 11 HE22 -0.01 0.01 0.07 -0.04 7.69 7.72 3h3pL1 SER 12 H 0.03 0.18 0.12 -0.55 8.46 8.23 3h3pL1 SER 12 HA 0.10 0.45 0.98 -0.75 4.49 5.26 3h3pL1 SER 12 HB2 0.04 -0.04 0.17 -0.04 3.95 4.07 3h3pL1 SER 12 HB3 0.05 -0.04 0.00 -0.04 3.93 3.90 3h3pL1 LEU 13 H 0.19 0.47 0.15 -0.55 8.37 8.63 3h3pL1 LEU 13 HA 0.07 0.17 0.91 -0.75 4.35 4.74 3h3pL1 LEU 13 HB2 0.00 0.02 -0.19 -0.04 1.64 1.43 3h3pL1 LEU 13 HB3 0.04 0.01 -0.02 -0.04 1.64 1.62 3h3pL1 LEU 13 HG -0.00 -0.11 -0.50 -0.04 1.64 0.98 3h3pL1 LEU 13 HD13 -0.08 0.00 -0.21 -0.04 0.93 0.60 3h3pL1 LEU 13 HD23 -0.00 0.01 0.04 -0.04 0.89 0.89 3h3pL1 SER 14 H 0.08 0.12 0.13 -0.55 8.46 8.25 3h3pL1 SER 14 HA 0.11 0.22 0.87 -0.75 4.49 4.94 3h3pL1 SER 14 HB2 0.04 -0.05 0.05 -0.04 3.95 3.95 3h3pL1 SER 14 HB3 0.04 0.11 0.05 -0.04 3.93 4.08 3h3pL1 PRO 15 HA 0.21 0.08 0.36 -0.51 4.44 4.58 3h3pL1 PRO 15 HB2 0.03 0.01 0.06 -0.04 2.28 2.34 3h3pL1 PRO 15 HB3 0.07 0.01 0.04 -0.04 2.02 2.10 3h3pL1 PRO 15 HG2 -0.03 0.03 0.09 -0.04 2.03 2.07 3h3pL1 PRO 15 HG3 -0.07 0.04 0.05 -0.04 2.03 2.01 3h3pL1 PRO 15 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 3h3pL1 PRO 15 HD3 -0.03 0.18 0.22 -0.04 3.65 3.98 3h3pL1 GLY 16 H 0.06 0.62 0.26 -0.55 8.43 8.82 3h3pL1 GLY 16 HA2 -0.00 -0.02 0.25 -0.51 4.01 3.72 3h3pL1 GLY 16 HA3 0.01 0.09 0.65 -0.51 4.01 4.26 3h3pL1 GLU 17 H 0.03 0.38 -0.17 -0.55 8.60 8.30 3h3pL1 GLU 17 HA -0.02 0.15 0.68 -0.75 4.29 4.35 3h3pL1 GLU 17 HB2 0.02 0.19 0.10 -0.04 2.09 2.37 3h3pL1 GLU 17 HB3 -0.01 -0.07 0.15 -0.04 1.99 2.01 3h3pL1 GLU 17 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 3h3pL1 GLU 17 HG3 0.02 0.05 -0.13 -0.04 2.34 2.23 3h3pL1 ARG 18 H -0.04 0.11 0.17 -0.55 8.46 8.15 3h3pL1 ARG 18 HA -0.10 0.27 0.74 -0.75 4.34 4.50 3h3pL1 ARG 18 HB2 -0.06 0.07 0.08 -0.04 1.90 1.95 3h3pL1 ARG 18 HB3 -0.05 -0.10 0.14 -0.04 1.80 1.75 3h3pL1 ARG 18 HG2 -0.09 -0.04 -0.25 -0.04 1.67 1.25 3h3pL1 ARG 18 HG3 -0.09 0.11 0.09 -0.04 1.67 1.74 3h3pL1 ARG 18 HD2 -0.05 -0.00 -0.01 -0.04 3.22 3.12 3h3pL1 ARG 18 HD3 -0.05 -0.06 -0.05 -0.04 3.22 3.02 3h3pL1 ALA 19 H -0.15 0.54 0.26 -0.55 8.40 8.51 3h3pL1 ALA 19 HA -0.12 0.15 0.97 -0.75 4.34 4.59 3h3pL1 ALA 19 HB3 -0.22 -0.01 -0.04 -0.04 1.41 1.11 3h3pL1 THR 20 H -0.10 0.21 0.13 -0.55 8.28 7.98 3h3pL1 THR 20 HA -0.15 0.23 1.00 -0.75 4.39 4.72 3h3pL1 THR 20 HB -0.06 -0.03 0.13 -0.04 4.32 4.32 3h3pL1 THR 20 HG23 -0.05 -0.00 -0.17 -0.04 1.22 0.96 3h3pL1 LEU 21 H -0.22 0.79 0.31 -0.55 8.37 8.71 3h3pL1 LEU 21 HA -0.03 0.20 1.01 -0.75 4.35 4.77 3h3pL1 LEU 21 HB2 -0.42 -0.04 0.13 -0.04 1.64 1.28 3h3pL1 LEU 21 HB3 0.03 0.03 -0.02 -0.04 1.64 1.64 3h3pL1 LEU 21 HG -0.11 0.03 -0.12 -0.04 1.64 1.39 3h3pL1 LEU 21 HD13 -0.26 0.02 -0.46 -0.04 0.93 0.18 3h3pL1 LEU 21 HD23 -0.42 -0.01 -0.10 -0.04 0.89 0.32 3h3pL1 SER 22 H 0.11 0.78 0.44 -0.55 8.46 9.25 3h3pL1 SER 22 HA 0.21 0.23 0.94 -0.75 4.49 5.11 3h3pL1 SER 22 HB2 0.10 -0.08 0.15 -0.04 3.95 4.08 3h3pL1 SER 22 HB3 0.11 -0.04 0.05 -0.04 3.93 4.01 3h3pL1 CYS 23 H 0.31 0.64 0.35 -0.55 8.50 9.25 3h3pL1 CYS 23 HA 0.14 0.13 0.74 -0.75 4.58 4.83 3h3pL1 CYS 23 HB2 -0.06 0.01 -0.15 -0.04 2.97 2.73 3h3pL1 CYS 23 HB3 0.22 0.00 0.01 -0.04 2.97 3.17 3h3pL1 ARG 24 H 0.09 0.83 0.24 -0.55 8.46 9.06 3h3pL1 ARG 24 HA 0.09 0.29 1.06 -0.75 4.34 5.03 3h3pL1 ARG 24 HB2 0.06 -0.05 0.02 -0.04 1.90 1.89 3h3pL1 ARG 24 HB3 0.06 0.00 0.20 -0.04 1.80 2.02 3h3pL1 ARG 24 HG2 0.03 -0.05 -0.06 -0.04 1.67 1.55 3h3pL1 ARG 24 HG3 0.04 0.02 -0.29 -0.04 1.67 1.40 3h3pL1 ARG 24 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.10 3h3pL1 ARG 24 HD3 0.03 0.18 0.02 -0.04 3.22 3.42 3h3pL1 ALA 25 H 0.10 0.71 0.36 -0.55 8.40 9.01 3h3pL1 ALA 25 HA 0.04 0.24 0.96 -0.75 4.34 4.83 3h3pL1 ALA 25 HB3 0.11 -0.02 0.06 -0.04 1.41 1.51 3h3pL1 SER 26 H 0.02 0.45 0.31 -0.55 8.46 8.69 3h3pL1 SER 26 HA 0.02 0.06 0.31 -0.75 4.49 4.11 3h3pL1 SER 26 HB2 0.01 0.03 0.13 -0.04 3.95 4.08 3h3pL1 SER 26 HB3 0.02 0.02 0.18 -0.04 3.93 4.10 3h3pL1 GLN 27 H 0.02 0.11 -0.22 -0.55 8.47 7.83 3h3pL1 GLN 27 HA 0.01 0.15 0.49 -0.75 4.36 4.26 3h3pL1 GLN 27 HB2 0.00 -0.03 -0.11 -0.04 2.15 1.98 3h3pL1 GLN 27 HB3 0.00 -0.05 0.09 -0.04 2.02 2.02 3h3pL1 GLN 27 HG2 0.00 0.01 0.02 -0.04 2.40 2.39 3h3pL1 GLN 27 HG3 0.01 0.05 -0.49 -0.04 2.39 1.91 3h3pL1 GLN 27 HE21 -0.00 0.03 -0.09 -0.04 6.97 6.87 3h3pL1 GLN 27 HE22 -0.00 -0.02 -0.05 -0.04 7.69 7.58 3h3pL1 SER 28 H 0.01 0.11 0.05 -0.55 8.46 8.08 3h3pL1 SER 28 HA 0.03 0.11 0.28 -0.75 4.49 4.16 3h3pL1 SER 28 HB2 0.00 0.00 0.05 -0.04 3.95 3.96 3h3pL1 SER 28 HB3 0.00 -0.00 0.08 -0.04 3.93 3.97 3h3pL1 VAL 29 H 0.11 0.54 0.24 -0.55 8.24 8.58 3h3pL1 VAL 29 HA -0.01 0.04 0.47 -0.75 4.13 3.88 3h3pL1 VAL 29 HB 0.20 -0.06 0.10 -0.04 2.12 2.32 3h3pL1 VAL 29 HG13 -0.17 -0.04 -0.34 -0.04 0.97 0.38 3h3pL1 VAL 29 HG23 0.06 0.07 -0.02 -0.04 0.95 1.02 3h3pL1 GLY 30 H -0.04 0.13 0.13 -0.55 8.43 8.11 3h3pL1 GLY 30 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 3h3pL1 GLY 30 HA3 -0.04 0.20 0.36 -0.51 4.01 4.02 3h3pL1 ASN 31 H -0.01 0.13 0.22 -0.55 8.53 8.32 3h3pL1 ASN 31 HA -0.01 0.02 0.35 -0.75 4.76 4.38 3h3pL1 ASN 31 HB2 -0.04 0.08 -0.42 -0.04 2.88 2.46 3h3pL1 ASN 31 HB3 -0.03 0.02 0.20 -0.04 2.79 2.94 3h3pL1 ASN 31 HD21 -0.00 -0.00 0.00 -0.04 7.03 6.99 3h3pL1 ASN 31 HD22 -0.01 0.05 -0.05 -0.04 7.74 7.69 3h3pL1 ASN 32 H 0.01 0.37 -0.24 -0.55 8.53 8.13 3h3pL1 ASN 32 HA 0.09 -0.02 0.17 -0.75 4.76 4.25 3h3pL1 ASN 32 HB2 0.03 0.13 -0.27 -0.04 2.88 2.73 3h3pL1 ASN 32 HB3 0.08 0.05 0.15 -0.04 2.79 3.02 3h3pL1 ASN 32 HD21 0.05 -0.06 0.07 -0.04 7.03 7.05 3h3pL1 ASN 32 HD22 0.05 0.06 0.01 -0.04 7.74 7.82 3h3pL1 LYS 33 H -0.20 0.37 -0.60 -0.55 8.42 7.43 3h3pL1 LYS 33 HA -0.45 0.09 0.56 -0.75 4.32 3.76 3h3pL1 LYS 33 HB2 -0.50 -0.10 -0.03 -0.04 1.87 1.20 3h3pL1 LYS 33 HB3 -1.65 -0.06 -0.09 -0.04 1.79 -0.06 3h3pL1 LYS 33 HG2 -0.17 0.14 -0.02 -0.04 1.46 1.37 3h3pL1 LYS 33 HG3 -0.17 0.05 -0.07 -0.04 1.46 1.22 3h3pL1 LYS 33 HD2 -0.11 -0.09 -0.03 -0.04 1.69 1.42 3h3pL1 LYS 33 HD3 -0.08 0.13 -0.09 -0.04 1.68 1.60 3h3pL1 LYS 33 HE2 0.11 -0.03 -0.02 -0.04 2.99 3.00 3h3pL1 LYS 33 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 3h3pL1 LEU 34 H -0.26 0.48 -0.03 -0.55 8.37 8.01 3h3pL1 LEU 34 HA -0.30 0.32 1.08 -0.75 4.35 4.69 3h3pL1 LEU 34 HB2 -0.76 -0.08 -0.24 -0.04 1.64 0.52 3h3pL1 LEU 34 HB3 -0.69 -0.00 -0.07 -0.04 1.64 0.84 3h3pL1 LEU 34 HG -0.59 0.15 -0.14 -0.04 1.64 1.02 3h3pL1 LEU 34 HD13 -0.61 -0.02 -0.26 -0.04 0.93 0.00 3h3pL1 LEU 34 HD23 -1.09 -0.01 -0.22 -0.04 0.89 -0.47 3h3pL1 ALA 35 H -0.06 0.71 0.34 -0.55 8.40 8.85 3h3pL1 ALA 35 HA 0.03 0.24 1.00 -0.75 4.34 4.85 3h3pL1 ALA 35 HB3 -0.03 -0.02 0.06 -0.04 1.41 1.38 3h3pL1 TRP 36 H 0.04 0.51 0.38 -0.55 7.97 8.36 3h3pL1 TRP 36 HA 0.08 0.30 1.09 -0.75 4.62 5.33 3h3pL1 TRP 36 HB2 -0.03 -0.09 0.11 -0.04 3.23 3.18 3h3pL1 TRP 36 HB3 0.06 0.04 -0.03 -0.04 3.23 3.26 3h3pL1 TRP 36 HD1 -0.02 0.02 -0.21 -0.04 7.22 6.97 3h3pL1 TRP 36 HE1 0.04 0.04 -0.25 -0.04 10.20 10.00 3h3pL1 TRP 36 HE3 0.15 0.05 -0.23 -0.04 7.59 7.52 3h3pL1 TRP 36 HZ2 0.10 0.03 -0.40 -0.04 7.44 7.12 3h3pL1 TRP 36 HZ3 0.08 0.02 -0.26 -0.04 7.13 6.92 3h3pL1 TRP 36 HH2 0.06 0.07 -0.53 -0.04 7.19 6.75 3h3pL1 TYR 37 H 0.52 0.70 0.37 -0.55 8.29 9.33 3h3pL1 TYR 37 HA 0.16 0.25 1.09 -0.75 4.56 5.31 3h3pL1 TYR 37 HB2 0.26 -0.06 0.00 -0.04 3.06 3.23 3h3pL1 TYR 37 HB3 0.13 0.01 -0.11 -0.04 2.98 2.96 3h3pL1 TYR 37 HD2 0.16 0.03 -0.44 -0.04 7.15 6.85 3h3pL1 TYR 37 HE2 0.04 -0.02 -0.20 -0.04 6.85 6.62 3h3pL1 GLN 38 H 0.13 0.61 0.37 -0.55 8.47 9.03 3h3pL1 GLN 38 HA -0.39 0.22 0.95 -0.75 4.36 4.39 3h3pL1 GLN 38 HB2 -0.05 -0.02 0.02 -0.04 2.15 2.05 3h3pL1 GLN 38 HB3 -0.06 -0.03 0.11 -0.04 2.02 2.00 3h3pL1 GLN 38 HG2 -0.25 -0.01 -0.19 -0.04 2.40 1.91 3h3pL1 GLN 38 HG3 -0.69 0.03 -0.04 -0.04 2.39 1.66 3h3pL1 GLN 38 HE21 0.25 -0.02 -0.04 -0.04 6.97 7.13 3h3pL1 GLN 38 HE22 0.33 -0.02 -0.04 -0.04 7.69 7.92 3h3pL1 GLN 39 H -0.23 0.73 0.31 -0.55 8.47 8.74 3h3pL1 GLN 39 HA -0.01 0.15 0.71 -0.75 4.36 4.46 3h3pL1 GLN 39 HB2 0.12 -0.08 -0.20 -0.04 2.15 1.95 3h3pL1 GLN 39 HB3 0.11 -0.05 0.04 -0.04 2.02 2.08 3h3pL1 GLN 39 HG2 0.02 0.12 -0.27 -0.04 2.40 2.22 3h3pL1 GLN 39 HG3 0.00 0.01 -0.33 -0.04 2.39 2.03 3h3pL1 GLN 39 HE21 -0.07 -0.11 -0.03 -0.04 6.97 6.72 3h3pL1 GLN 39 HE22 -0.04 0.44 0.10 -0.04 7.69 8.15 3h3pL1 ARG 40 H -0.01 0.18 0.01 -0.55 8.46 8.08 3h3pL1 ARG 40 HA -0.00 0.15 0.79 -0.75 4.34 4.52 3h3pL1 ARG 40 HB2 0.01 -0.02 0.01 -0.04 1.90 1.86 3h3pL1 ARG 40 HB3 0.02 0.07 0.06 -0.04 1.80 1.91 3h3pL1 ARG 40 HG2 -0.00 0.02 -0.16 -0.04 1.67 1.48 3h3pL1 ARG 40 HG3 -0.00 -0.04 -0.06 -0.04 1.67 1.53 3h3pL1 ARG 40 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 3h3pL1 ARG 40 HD3 0.04 0.02 -0.05 -0.04 3.22 3.20 3h3pL1 PRO 41 HA 0.01 -0.00 0.34 -0.51 4.44 4.28 3h3pL1 PRO 41 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 3h3pL1 PRO 41 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 3h3pL1 PRO 41 HG2 0.02 0.04 0.10 -0.04 2.03 2.16 3h3pL1 PRO 41 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 3h3pL1 PRO 41 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 3h3pL1 PRO 41 HD3 0.02 0.17 0.28 -0.04 3.65 4.09 3h3pL1 GLY 42 H 0.00 0.12 0.16 -0.55 8.43 8.17 3h3pL1 GLY 42 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.82 3h3pL1 GLY 42 HA3 -0.00 0.05 0.38 -0.51 4.01 3.93 3h3pL1 GLN 43 H -0.00 0.55 -0.46 -0.55 8.47 8.01 3h3pL1 GLN 43 HA -0.01 0.08 0.74 -0.75 4.36 4.42 3h3pL1 GLN 43 HB2 -0.00 0.00 0.01 -0.04 2.15 2.13 3h3pL1 GLN 43 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 3h3pL1 GLN 43 HG2 0.00 -0.02 -0.08 -0.04 2.40 2.26 3h3pL1 GLN 43 HG3 0.01 0.15 -0.18 -0.04 2.39 2.33 3h3pL1 GLN 43 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 3h3pL1 GLN 43 HE22 0.01 0.04 -0.06 -0.04 7.69 7.64 3h3pL1 ALA 44 H -0.01 0.06 0.15 -0.55 8.40 8.06 3h3pL1 ALA 44 HA -0.05 0.11 0.66 -0.75 4.34 4.31 3h3pL1 ALA 44 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.43 3h3pL1 PRO 45 HA 0.03 0.24 0.49 -0.51 4.44 4.69 3h3pL1 PRO 45 HB2 -0.07 -0.03 -0.17 -0.04 2.28 1.97 3h3pL1 PRO 45 HB3 0.03 0.00 -0.11 -0.04 2.02 1.90 3h3pL1 PRO 45 HG2 -0.28 0.00 -0.01 -0.04 2.03 1.71 3h3pL1 PRO 45 HG3 -0.17 0.05 0.01 -0.04 2.03 1.88 3h3pL1 PRO 45 HD2 -0.10 0.06 0.15 -0.04 3.68 3.74 3h3pL1 PRO 45 HD3 -0.10 0.13 0.23 -0.04 3.65 3.86 3h3pL1 ARG 46 H 0.12 0.55 0.37 -0.55 8.46 8.94 3h3pL1 ARG 46 HA 0.10 0.14 0.92 -0.75 4.34 4.75 3h3pL1 ARG 46 HB2 0.03 0.07 -0.05 -0.04 1.90 1.90 3h3pL1 ARG 46 HB3 0.02 -0.04 0.13 -0.04 1.80 1.86 3h3pL1 ARG 46 HG2 -0.01 0.06 -0.30 -0.04 1.67 1.38 3h3pL1 ARG 46 HG3 0.02 -0.04 0.03 -0.04 1.67 1.65 3h3pL1 ARG 46 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 3h3pL1 ARG 46 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 3h3pL1 LEU 47 H 0.10 0.15 0.13 -0.55 8.37 8.20 3h3pL1 LEU 47 HA -0.17 0.10 0.53 -0.75 4.35 4.05 3h3pL1 LEU 47 HB2 0.09 -0.01 0.05 -0.04 1.64 1.72 3h3pL1 LEU 47 HB3 0.01 0.00 0.09 -0.04 1.64 1.71 3h3pL1 LEU 47 HG -0.03 0.04 -0.43 -0.04 1.64 1.19 3h3pL1 LEU 47 HD13 -0.43 0.04 -0.04 -0.04 0.93 0.47 3h3pL1 LEU 47 HD23 -0.04 -0.02 -0.13 -0.04 0.89 0.66 3h3pL1 LEU 48 H -0.12 0.47 0.40 -0.55 8.37 8.57 3h3pL1 LEU 48 HA -0.13 0.13 0.79 -0.75 4.35 4.39 3h3pL1 LEU 48 HB2 0.02 -0.01 0.03 -0.04 1.64 1.64 3h3pL1 LEU 48 HB3 -0.20 0.00 -0.09 -0.04 1.64 1.31 3h3pL1 LEU 48 HG -0.07 0.05 -0.10 -0.04 1.64 1.48 3h3pL1 LEU 48 HD13 0.10 -0.01 -0.21 -0.04 0.93 0.76 3h3pL1 LEU 48 HD23 -0.75 0.01 -0.07 -0.04 0.89 0.04 3h3pL1 ILE 49 H 0.03 0.21 0.29 -0.55 8.25 8.23 3h3pL1 ILE 49 HA 0.04 0.50 0.99 -0.75 4.18 4.95 3h3pL1 ILE 49 HB 0.30 -0.16 0.05 -0.04 1.89 2.04 3h3pL1 ILE 49 HG12 0.01 -0.08 -0.61 -0.04 1.49 0.77 3h3pL1 ILE 49 HG13 -0.03 -0.03 -0.30 -0.04 1.21 0.82 3h3pL1 ILE 49 HG23 0.16 0.02 -0.39 -0.04 0.93 0.68 3h3pL1 ILE 49 HD13 0.01 0.07 -0.23 -0.04 0.88 0.69 3h3pL1 TYR 50 H -0.10 0.67 0.15 -0.55 8.29 8.46 3h3pL1 TYR 50 HA 0.05 0.14 0.86 -0.75 4.56 4.86 3h3pL1 TYR 50 HB2 0.04 -0.04 0.04 -0.04 3.06 3.06 3h3pL1 TYR 50 HB3 -0.03 0.02 -0.18 -0.04 2.98 2.75 3h3pL1 TYR 50 HD2 0.04 0.03 -0.24 -0.04 7.15 6.94 3h3pL1 TYR 50 HE2 0.02 0.01 -0.22 -0.04 6.85 6.62 3h3pL1 GLY 51 H 0.36 0.13 0.06 -0.55 8.43 8.43 3h3pL1 GLY 51 HA2 0.06 0.10 0.44 -0.51 4.01 4.10 3h3pL1 GLY 51 HA3 0.05 0.02 0.50 -0.51 4.01 4.07 3h3pL1 ALA 52 H 0.03 0.48 -0.20 -0.55 8.40 8.17 3h3pL1 ALA 52 HA 0.05 0.00 0.25 -0.75 4.34 3.89 3h3pL1 ALA 52 HB3 0.14 0.08 0.02 -0.04 1.41 1.61 3h3pL1 SER 53 H -0.02 0.33 -0.36 -0.55 8.46 7.86 3h3pL1 SER 53 HA 0.03 0.08 0.84 -0.75 4.49 4.68 3h3pL1 SER 53 HB2 0.00 0.03 0.17 -0.04 3.95 4.11 3h3pL1 SER 53 HB3 0.04 -0.02 -0.25 -0.04 3.93 3.65 3h3pL1 SER 54 H -0.22 0.38 0.12 -0.55 8.46 8.19 3h3pL1 SER 54 HA -0.19 0.10 0.62 -0.75 4.49 4.27 3h3pL1 SER 54 HB2 -1.42 0.08 0.05 -0.04 3.95 2.61 3h3pL1 SER 54 HB3 -0.71 -0.05 0.04 -0.04 3.93 3.17 3h3pL1 ARG 55 H -0.11 0.14 0.16 -0.55 8.46 8.10 3h3pL1 ARG 55 HA 0.02 0.33 1.05 -0.75 4.34 4.98 3h3pL1 ARG 55 HB2 0.01 -0.11 0.13 -0.04 1.90 1.88 3h3pL1 ARG 55 HB3 0.04 0.10 -0.06 -0.04 1.80 1.84 3h3pL1 ARG 55 HG2 0.02 0.14 -0.05 -0.04 1.67 1.75 3h3pL1 ARG 55 HG3 -0.00 -0.02 -0.20 -0.04 1.67 1.41 3h3pL1 ARG 55 HD2 0.09 0.01 -0.11 -0.04 3.22 3.17 3h3pL1 ARG 55 HD3 0.07 0.34 0.01 -0.04 3.22 3.61 3h3pL1 PRO 56 HA 0.19 -0.04 0.39 -0.51 4.44 4.46 3h3pL1 PRO 56 HB2 0.05 0.14 -0.05 -0.04 2.28 2.38 3h3pL1 PRO 56 HB3 0.05 -0.05 0.06 -0.04 2.02 2.04 3h3pL1 PRO 56 HG2 0.06 0.17 -0.18 -0.04 2.03 2.04 3h3pL1 PRO 56 HG3 0.19 -0.07 -0.13 -0.04 2.03 1.98 3h3pL1 PRO 56 HD2 0.07 0.35 0.15 -0.04 3.68 4.21 3h3pL1 PRO 56 HD3 0.21 0.07 0.01 -0.04 3.65 3.90 3h3pL1 SER 57 H 0.06 0.04 0.19 -0.55 8.46 8.20 3h3pL1 SER 57 HA 0.04 0.08 0.52 -0.75 4.49 4.38 3h3pL1 SER 57 HB2 0.04 0.01 0.16 -0.04 3.95 4.12 3h3pL1 SER 57 HB3 0.03 -0.02 0.12 -0.04 3.93 4.02 3h3pL1 GLY 58 H 0.04 0.12 0.14 -0.55 8.43 8.18 3h3pL1 GLY 58 HA2 0.03 -0.04 0.34 -0.51 4.01 3.83 3h3pL1 GLY 58 HA3 0.03 0.10 0.49 -0.51 4.01 4.12 3h3pL1 VAL 59 H 0.04 0.43 -0.56 -0.55 8.24 7.60 3h3pL1 VAL 59 HA 0.03 0.01 0.67 -0.75 4.13 4.09 3h3pL1 VAL 59 HB 0.04 0.17 0.04 -0.04 2.12 2.33 3h3pL1 VAL 59 HG13 -0.05 0.05 -0.04 -0.04 0.97 0.88 3h3pL1 VAL 59 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.95 3h3pL1 ALA 60 H 0.20 0.08 0.15 -0.55 8.40 8.28 3h3pL1 ALA 60 HA 0.12 0.05 0.26 -0.75 4.34 4.02 3h3pL1 ALA 60 HB3 0.33 -0.01 0.09 -0.04 1.41 1.78 3h3pL1 ASP 61 H 0.06 0.09 0.18 -0.55 8.40 8.18 3h3pL1 ASP 61 HA 0.05 0.19 0.39 -0.75 4.63 4.51 3h3pL1 ASP 61 HB2 0.02 -0.02 0.17 -0.04 2.71 2.84 3h3pL1 ASP 61 HB3 -0.00 -0.03 0.03 -0.04 2.70 2.66 3h3pL1 ARG 62 H -0.06 -0.01 -0.19 -0.55 8.46 7.65 3h3pL1 ARG 62 HA -0.11 0.09 0.31 -0.75 4.34 3.87 3h3pL1 ARG 62 HB2 -0.25 -0.27 0.11 -0.04 1.90 1.45 3h3pL1 ARG 62 HB3 -0.15 0.03 0.08 -0.04 1.80 1.72 3h3pL1 ARG 62 HG2 -0.27 -0.05 -0.03 -0.04 1.67 1.28 3h3pL1 ARG 62 HG3 -0.96 0.11 -0.23 -0.04 1.67 0.56 3h3pL1 ARG 62 HD2 -0.40 -0.11 -0.20 -0.04 3.22 2.46 3h3pL1 ARG 62 HD3 -0.20 0.12 -0.03 -0.04 3.22 3.07 3h3pL1 PHE 63 H 0.05 0.27 -0.49 -0.55 8.34 7.63 3h3pL1 PHE 63 HA -0.10 0.17 0.77 -0.75 4.62 4.71 3h3pL1 PHE 63 HB2 -0.02 0.17 0.02 -0.04 3.15 3.28 3h3pL1 PHE 63 HB3 -0.06 -0.01 -0.10 -0.04 3.06 2.84 3h3pL1 PHE 63 HD2 -0.05 0.12 -0.02 -0.04 7.28 7.29 3h3pL1 PHE 63 HE2 0.04 -0.02 -0.04 -0.04 7.38 7.32 3h3pL1 PHE 63 HZ 0.08 0.02 -0.07 -0.04 7.32 7.31 3h3pL1 SER 64 H -0.03 0.49 0.32 -0.55 8.46 8.69 3h3pL1 SER 64 HA 0.00 0.17 0.89 -0.75 4.49 4.80 3h3pL1 SER 64 HB2 -0.05 0.02 -0.25 -0.04 3.95 3.63 3h3pL1 SER 64 HB3 -0.06 -0.10 -0.01 -0.04 3.93 3.72 3h3pL1 GLY 65 H -0.01 0.24 0.22 -0.55 8.43 8.33 3h3pL1 GLY 65 HA2 -0.08 0.19 1.09 -0.51 4.01 4.70 3h3pL1 GLY 65 HA3 0.05 0.12 0.46 -0.51 4.01 4.13 3h3pL1 SER 66 H 0.15 0.43 0.39 -0.55 8.46 8.89 3h3pL1 SER 66 HA 0.09 0.08 0.47 -0.75 4.49 4.37 3h3pL1 SER 66 HB2 0.03 -0.10 0.09 -0.04 3.95 3.93 3h3pL1 SER 66 HB3 0.02 0.14 0.04 -0.04 3.93 4.08 3h3pL1 GLY 67 H 0.06 0.14 0.17 -0.55 8.43 8.25 3h3pL1 GLY 67 HA2 -0.08 -0.01 0.37 -0.51 4.01 3.78 3h3pL1 GLY 67 HA3 -0.08 0.24 1.02 -0.51 4.01 4.69 3h3pL1 SER 68 H -0.43 0.39 0.23 -0.55 8.46 8.11 3h3pL1 SER 68 HA -0.02 0.08 0.61 -0.75 4.49 4.41 3h3pL1 SER 68 HB2 -0.03 -0.02 0.04 -0.04 3.95 3.90 3h3pL1 SER 68 HB3 -0.02 0.14 -0.18 -0.04 3.93 3.82 3h3pL1 GLY 69 H 0.03 0.17 0.11 -0.55 8.43 8.20 3h3pL1 GLY 69 HA2 0.01 -0.01 0.42 -0.51 4.01 3.91 3h3pL1 GLY 69 HA3 -0.08 0.11 0.62 -0.51 4.01 4.15 3h3pL1 THR 70 H -0.17 0.21 0.29 -0.55 8.28 8.06 3h3pL1 THR 70 HA 0.05 0.23 0.87 -0.75 4.39 4.79 3h3pL1 THR 70 HB -0.00 0.14 0.07 -0.04 4.32 4.49 3h3pL1 THR 70 HG23 0.00 0.01 -0.39 -0.04 1.22 0.80 3h3pL1 ASP 71 H -0.29 0.10 0.16 -0.55 8.40 7.83 3h3pL1 ASP 71 HA -0.03 0.31 1.13 -0.75 4.63 5.29 3h3pL1 ASP 71 HB2 -0.07 -0.03 0.06 -0.04 2.71 2.63 3h3pL1 ASP 71 HB3 -0.13 -0.05 0.13 -0.04 2.70 2.61 3h3pL1 PHE 72 H 0.22 0.63 0.35 -0.55 8.34 8.99 3h3pL1 PHE 72 HA 0.12 0.17 0.90 -0.75 4.62 5.06 3h3pL1 PHE 72 HB2 0.19 -0.06 -0.02 -0.04 3.15 3.23 3h3pL1 PHE 72 HB3 0.33 0.12 0.02 -0.04 3.06 3.48 3h3pL1 PHE 72 HD2 0.06 0.15 -0.30 -0.04 7.28 7.14 3h3pL1 PHE 72 HE2 -0.01 0.08 -0.31 -0.04 7.38 7.10 3h3pL1 PHE 72 HZ -0.03 -0.11 -0.19 -0.04 7.32 6.95 3h3pL1 THR 73 H 0.29 0.66 0.30 -0.55 8.28 8.98 3h3pL1 THR 73 HA 0.18 0.34 1.13 -0.75 4.39 5.29 3h3pL1 THR 73 HB 0.03 -0.05 0.01 -0.04 4.32 4.27 3h3pL1 THR 73 HG23 -0.07 -0.00 -0.30 -0.04 1.22 0.80 3h3pL1 LEU 74 H -0.45 0.62 0.30 -0.55 8.37 8.29 3h3pL1 LEU 74 HA -0.61 0.30 1.07 -0.75 4.35 4.36 3h3pL1 LEU 74 HB2 -3.29 -0.03 0.00 -0.04 1.64 -1.72 3h3pL1 LEU 74 HB3 -1.70 -0.05 0.10 -0.04 1.64 -0.05 3h3pL1 LEU 74 HG -0.54 0.01 -0.39 -0.04 1.64 0.68 3h3pL1 LEU 74 HD13 -0.38 0.05 -0.07 -0.04 0.93 0.49 3h3pL1 LEU 74 HD23 -0.42 -0.03 -0.14 -0.04 0.89 0.26 3h3pL1 THR 75 H -0.24 0.69 0.31 -0.55 8.28 8.49 3h3pL1 THR 75 HA -0.21 0.32 1.15 -0.75 4.39 4.89 3h3pL1 THR 75 HB -0.12 -0.01 -0.04 -0.04 4.32 4.10 3h3pL1 THR 75 HG23 -0.11 -0.01 -0.09 -0.04 1.22 0.98 3h3pL1 ILE 76 H -0.21 0.73 0.35 -0.55 8.25 8.57 3h3pL1 ILE 76 HA -0.30 0.28 0.72 -0.75 4.18 4.13 3h3pL1 ILE 76 HB -0.25 -0.10 0.06 -0.04 1.89 1.56 3h3pL1 ILE 76 HG12 -0.18 0.08 -0.29 -0.04 1.49 1.05 3h3pL1 ILE 76 HG13 -0.30 0.07 -0.13 -0.04 1.21 0.81 3h3pL1 ILE 76 HG23 -0.54 -0.03 -0.16 -0.04 0.93 0.16 3h3pL1 ILE 76 HD13 -0.27 -0.01 -0.10 -0.04 0.88 0.46 3h3pL1 SER 77 H -0.22 0.37 0.11 -0.55 8.46 8.17 3h3pL1 SER 77 HA -0.11 0.08 0.40 -0.75 4.49 4.11 3h3pL1 SER 77 HB2 -0.08 -0.00 0.01 -0.04 3.95 3.83 3h3pL1 SER 77 HB3 -0.10 0.09 0.06 -0.04 3.93 3.94 3h3pL1 ARG 78 H -0.16 0.03 -0.08 -0.55 8.46 7.70 3h3pL1 ARG 78 HA -0.07 0.39 0.73 -0.75 4.34 4.63 3h3pL1 LEU 79 H -0.09 0.80 -0.10 -0.55 8.37 8.43 3h3pL1 LEU 79 HA -0.12 -0.06 0.27 -0.75 4.35 3.69 3h3pL1 LEU 79 HB2 -0.03 0.08 0.08 -0.04 1.64 1.73 3h3pL1 LEU 79 HB3 0.01 -0.01 -0.16 -0.04 1.64 1.44 3h3pL1 LEU 79 HG -0.19 0.01 -0.13 -0.04 1.64 1.29 3h3pL1 LEU 79 HD13 -0.23 -0.01 -0.34 -0.04 0.93 0.31 3h3pL1 LEU 79 HD23 -0.38 -0.01 -0.16 -0.04 0.89 0.31 3h3pL1 GLU 80 H -0.02 0.07 0.18 -0.55 8.60 8.28 3h3pL1 GLU 80 HA 0.06 0.19 0.76 -0.75 4.29 4.55 3h3pL1 GLU 80 HB2 0.00 0.06 0.13 -0.04 2.09 2.24 3h3pL1 GLU 80 HB3 0.07 -0.12 -0.02 -0.04 1.99 1.88 3h3pL1 GLU 80 HG2 0.04 -0.02 0.05 -0.04 2.34 2.37 3h3pL1 GLU 80 HG3 0.04 0.02 0.15 -0.04 2.34 2.52 3h3pL1 PRO 81 HA 0.21 0.11 0.33 -0.51 4.44 4.58 3h3pL1 PRO 81 HB2 0.05 0.04 0.02 -0.04 2.28 2.35 3h3pL1 PRO 81 HB3 0.00 0.06 0.11 -0.04 2.02 2.16 3h3pL1 PRO 81 HG2 0.03 0.06 0.10 -0.04 2.03 2.17 3h3pL1 PRO 81 HG3 0.03 0.07 0.10 -0.04 2.03 2.20 3h3pL1 PRO 81 HD2 0.06 0.07 0.20 -0.04 3.68 3.97 3h3pL1 PRO 81 HD3 0.06 0.16 0.25 -0.04 3.65 4.08 3h3pL1 GLU 82 H 0.11 0.09 -0.29 -0.55 8.60 7.96 3h3pL1 GLU 82 HA 0.12 0.14 0.34 -0.75 4.29 4.13 3h3pL1 ASP 83 H 0.26 0.36 -0.79 -0.55 8.40 7.68 3h3pL1 ASP 83 HA 0.22 0.18 0.76 -0.75 4.63 5.04 3h3pL1 ASP 83 HB2 -0.02 0.11 -0.04 -0.04 2.71 2.72 3h3pL1 ASP 83 HB3 0.12 -0.02 0.03 -0.04 2.70 2.78 3h3pL1 PHE 84 H 0.44 0.30 -0.04 -0.55 8.34 8.48 3h3pL1 PHE 84 HA 0.12 0.18 0.61 -0.75 4.62 4.78 3h3pL1 PHE 84 HB2 0.04 0.02 0.26 -0.04 3.15 3.43 3h3pL1 PHE 84 HB3 0.05 0.00 0.22 -0.04 3.06 3.29 3h3pL1 PHE 84 HD2 0.04 -0.01 -0.13 -0.04 7.28 7.13 3h3pL1 PHE 84 HE2 0.01 0.05 -0.35 -0.04 7.38 7.06 3h3pL1 PHE 84 HZ 0.00 -0.06 -0.52 -0.04 7.32 6.70 3h3pL1 ALA 85 H 0.18 0.37 0.29 -0.55 8.40 8.69 3h3pL1 ALA 85 HA 0.03 0.12 0.77 -0.75 4.34 4.52 3h3pL1 ALA 85 HB3 -0.17 0.04 -0.19 -0.04 1.41 1.05 3h3pL1 VAL 86 H -0.12 0.62 0.32 -0.55 8.24 8.51 3h3pL1 VAL 86 HA -0.02 0.25 1.04 -0.75 4.13 4.65 3h3pL1 VAL 86 HB -0.06 0.04 0.12 -0.04 2.12 2.17 3h3pL1 VAL 86 HG13 -0.46 -0.02 -0.23 -0.04 0.97 0.22 3h3pL1 VAL 86 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 3h3pL1 TYR 87 H 0.05 0.44 0.28 -0.55 8.29 8.51 3h3pL1 TYR 87 HA 0.09 0.35 1.24 -0.75 4.56 5.49 3h3pL1 TYR 87 HB2 0.11 -0.02 0.13 -0.04 3.06 3.23 3h3pL1 TYR 87 HB3 0.30 -0.00 -0.04 -0.04 2.98 3.20 3h3pL1 TYR 87 HD2 0.06 0.06 -0.14 -0.04 7.15 7.09 3h3pL1 TYR 87 HE2 0.02 0.03 -0.04 -0.04 6.85 6.83 3h3pL1 TYR 88 H 0.41 0.54 0.30 -0.55 8.29 8.98 3h3pL1 TYR 88 HA 0.19 0.08 0.97 -0.75 4.56 5.04 3h3pL1 TYR 88 HB2 0.21 -0.04 0.03 -0.04 3.06 3.21 3h3pL1 TYR 88 HB3 0.23 0.09 0.01 -0.04 2.98 3.27 3h3pL1 TYR 88 HD2 0.04 0.10 -0.16 -0.04 7.15 7.09 3h3pL1 TYR 88 HE2 -0.03 0.08 -0.18 -0.04 6.85 6.68 3h3pL1 CYS 89 H 0.01 0.07 0.19 -0.55 8.50 8.23 3h3pL1 CYS 89 HA -0.53 0.37 1.08 -0.75 4.58 4.74 3h3pL1 CYS 89 HB2 -1.03 0.07 0.04 -0.04 2.97 2.00 3h3pL1 CYS 89 HB3 -1.87 0.02 -0.01 -0.04 2.97 1.07 3h3pL1 GLN 90 H -0.31 0.68 0.34 -0.55 8.47 8.63 3h3pL1 GLN 90 HA -0.32 0.26 0.99 -0.75 4.36 4.54 3h3pL1 GLN 90 HB2 -0.38 0.02 -0.20 -0.04 2.15 1.54 3h3pL1 GLN 90 HB3 0.06 -0.10 -0.04 -0.04 2.02 1.90 3h3pL1 GLN 90 HG2 -0.25 0.07 -0.28 -0.04 2.40 1.90 3h3pL1 GLN 90 HG3 -1.21 0.05 -0.11 -0.04 2.39 1.08 3h3pL1 GLN 90 HE21 -0.13 -0.02 -0.12 -0.04 6.97 6.65 3h3pL1 GLN 90 HE22 -0.25 0.06 -0.13 -0.04 7.69 7.32 3h3pL1 GLN 91 H -0.23 0.56 0.33 -0.55 8.47 8.59 3h3pL1 GLN 91 HA -0.20 0.29 1.12 -0.75 4.36 4.81 3h3pL1 GLN 91 HB2 -0.16 -0.10 0.10 -0.04 2.15 1.95 3h3pL1 GLN 91 HB3 -0.18 0.01 -0.02 -0.04 2.02 1.80 3h3pL1 GLN 91 HG2 -0.09 0.02 -0.03 -0.04 2.40 2.26 3h3pL1 GLN 91 HG3 -0.13 0.04 0.27 -0.04 2.39 2.53 3h3pL1 GLN 91 HE21 -0.04 0.46 0.19 -0.04 6.97 7.53 3h3pL1 GLN 91 HE22 -0.06 -0.08 0.17 -0.04 7.69 7.68 3h3pL1 TYR 92 H -0.45 0.74 0.24 -0.55 8.29 8.27 3h3pL1 TYR 92 HA -0.09 0.21 0.72 -0.75 4.56 4.65 3h3pL1 TYR 92 HB2 -0.05 0.02 0.14 -0.04 3.06 3.13 3h3pL1 TYR 92 HB3 -0.09 0.03 -0.08 -0.04 2.98 2.81 3h3pL1 TYR 92 HD2 -0.07 -0.02 -0.21 -0.04 7.15 6.81 3h3pL1 TYR 92 HE2 -0.02 -0.02 -0.24 -0.04 6.85 6.53 3h3pL1 GLY 93 H -0.16 0.05 0.03 -0.55 8.43 7.81 3h3pL1 GLY 93 HA2 -0.15 0.18 0.48 -0.51 4.01 4.01 3h3pL1 GLY 93 HA3 -0.12 -0.14 0.39 -0.51 4.01 3.63 3h3pL1 GLN 94 H -0.04 0.16 -0.21 -0.55 8.47 7.84 3h3pL1 GLN 94 HA -0.01 0.19 0.53 -0.75 4.36 4.31 3h3pL1 GLN 94 HB2 -0.01 -0.08 0.08 -0.04 2.15 2.10 3h3pL1 GLN 94 HB3 -0.02 0.07 0.04 -0.04 2.02 2.08 3h3pL1 GLN 94 HG2 -0.03 -0.14 -0.11 -0.04 2.40 2.08 3h3pL1 GLN 94 HG3 -0.02 0.17 -0.10 -0.04 2.39 2.39 3h3pL1 GLN 94 HE21 -0.01 0.09 -0.02 -0.04 6.97 6.99 3h3pL1 GLN 94 HE22 -0.01 -0.11 -0.01 -0.04 7.69 7.52 3h3pL1 SER 95 H -0.00 0.13 0.07 -0.55 8.46 8.12 3h3pL1 SER 95 HA 0.01 0.08 0.25 -0.75 4.49 4.07 3h3pL1 SER 95 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.97 3h3pL1 SER 95 HB3 0.00 0.03 0.03 -0.04 3.93 3.95 3h3pL1 LEU 96 H -0.01 0.00 -0.35 -0.55 8.37 7.47 3h3pL1 LEU 96 HA -0.01 0.10 0.60 -0.75 4.35 4.29 3h3pL1 LEU 96 HB2 -0.00 -0.03 0.04 -0.04 1.64 1.61 3h3pL1 LEU 96 HB3 -0.01 -0.06 0.12 -0.04 1.64 1.66 3h3pL1 LEU 96 HG -0.01 -0.04 -0.16 -0.04 1.64 1.39 3h3pL1 LEU 96 HD13 -0.00 0.03 -0.03 -0.04 0.93 0.89 3h3pL1 LEU 96 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 3h3pL1 SER 97 H -0.01 0.20 0.26 -0.55 8.46 8.35 3h3pL1 SER 97 HA -0.05 0.11 0.71 -0.75 4.49 4.50 3h3pL1 SER 97 HB2 -0.01 0.01 0.14 -0.04 3.95 4.05 3h3pL1 SER 97 HB3 -0.04 -0.07 0.14 -0.04 3.93 3.92 3h3pL1 THR 98 H -0.14 0.27 0.36 -0.55 8.28 8.22 3h3pL1 THR 98 HA -0.02 0.17 0.94 -0.75 4.39 4.73 3h3pL1 THR 98 HB -0.01 0.05 0.10 -0.04 4.32 4.42 3h3pL1 THR 98 HG23 -0.00 0.02 -0.15 -0.04 1.22 1.04 3h3pL1 PHE 99 H 0.15 0.19 0.23 -0.55 8.34 8.36 3h3pL1 PHE 99 HA -0.03 0.23 1.10 -0.75 4.62 5.17 3h3pL1 PHE 99 HB2 -0.07 -0.05 0.10 -0.04 3.15 3.09 3h3pL1 PHE 99 HB3 -0.04 0.17 0.09 -0.04 3.06 3.24 3h3pL1 PHE 99 HD2 -0.06 0.02 -0.09 -0.04 7.28 7.11 3h3pL1 PHE 99 HE2 -0.26 -0.01 -0.15 -0.04 7.38 6.92 3h3pL1 PHE 99 HZ -0.30 -0.01 -0.12 -0.04 7.32 6.85 3h3pL1 GLY 100 H 0.16 0.51 0.32 -0.55 8.43 8.88 3h3pL1 GLY 100 HA2 0.09 0.31 0.89 -0.51 4.01 4.79 3h3pL1 GLY 100 HA3 0.09 -0.09 0.43 -0.51 4.01 3.93 3h3pL1 GLN 101 H 0.10 0.15 0.29 -0.55 8.47 8.47 3h3pL1 GLN 101 HA 0.16 0.10 0.45 -0.75 4.36 4.32 3h3pL1 GLN 101 HB2 0.08 0.00 0.18 -0.04 2.15 2.37 3h3pL1 GLN 101 HB3 0.08 -0.04 0.21 -0.04 2.02 2.23 3h3pL1 GLN 101 HG2 0.07 0.29 -0.37 -0.04 2.40 2.35 3h3pL1 GLN 101 HG3 0.06 -0.03 0.05 -0.04 2.39 2.42 3h3pL1 GLN 101 HE21 0.06 0.38 0.24 -0.04 6.97 7.61 3h3pL1 GLN 101 HE22 0.05 0.00 0.05 -0.04 7.69 7.76 3h3pL1 GLY 102 H 0.12 -0.13 -0.20 -0.55 8.43 7.68 3h3pL1 GLY 102 HA2 -0.09 0.14 0.40 -0.51 4.01 3.94 3h3pL1 GLY 102 HA3 -0.33 0.11 0.29 -0.51 4.01 3.57 3h3pL1 THR 103 H -0.03 0.44 0.29 -0.55 8.28 8.43 3h3pL1 THR 103 HA 0.04 0.33 1.06 -0.75 4.39 5.06 3h3pL1 THR 103 HB 0.12 -0.10 0.11 -0.04 4.32 4.41 3h3pL1 THR 103 HG23 0.04 0.10 -0.25 -0.04 1.22 1.07 3h3pL1 LYS 104 H 0.03 0.59 0.30 -0.55 8.42 8.79 3h3pL1 LYS 104 HA 0.04 0.08 0.72 -0.75 4.32 4.41 3h3pL1 VAL 105 H 0.12 0.62 0.36 -0.55 8.24 8.79 3h3pL1 VAL 105 HA 0.03 0.17 1.01 -0.75 4.13 4.59 3h3pL1 VAL 105 HB 0.09 0.05 0.27 -0.04 2.12 2.49 3h3pL1 VAL 105 HG13 -0.32 -0.03 -0.20 -0.04 0.97 0.38 3h3pL1 VAL 105 HG23 -0.04 -0.00 -0.09 -0.04 0.95 0.78 3h3pL1 GLU 106 H 0.12 0.69 0.24 -0.55 8.60 9.10 3h3pL1 GLU 106 HA 0.34 0.16 0.83 -0.75 4.29 4.86 3h3pL1 GLU 106 HB2 0.10 0.00 -0.01 -0.04 2.09 2.15 3h3pL1 GLU 106 HB3 0.11 -0.03 -0.16 -0.04 1.99 1.86 3h3pL1 GLU 106 HG2 0.09 0.14 -0.06 -0.04 2.34 2.46 3h3pL1 GLU 106 HG3 0.09 -0.02 -0.30 -0.04 2.34 2.07 3h3pL1 VAL 107 H 0.10 0.12 0.15 -0.55 8.24 8.05 3h3pL1 VAL 107 HA 0.12 0.21 0.60 -0.75 4.13 4.31 3h3pL1 VAL 107 HB -0.82 -0.02 0.14 -0.04 2.12 1.38 3h3pL1 VAL 107 HG13 -0.12 -0.01 0.07 -0.04 0.97 0.86 3h3pL1 VAL 107 HG23 -0.26 0.04 -0.02 -0.04 0.95 0.67 3h3pL1 LYS 108 H 0.10 0.37 0.18 -0.55 8.42 8.52 3h3pL1 LYS 108 HA 0.03 0.09 0.54 -0.75 4.32 4.23 3h3pL1 LEU 109 H 0.01 0.15 0.03 -0.55 8.37 8.01 3h3pL1 LEU 109 HA 0.00 0.02 0.12 -0.75 4.35 3.75 3h3pL1 LEU 109 HB2 -0.01 0.31 0.38 -0.04 1.64 2.28 3h3pL1 LEU 109 HB3 -0.02 0.01 0.11 -0.04 1.64 1.69 3h3pL1 LEU 109 HG -0.01 -0.03 0.04 -0.04 1.64 1.60 3h3pL1 LEU 109 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 3h3pL1 LEU 109 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.85