============================================================================= 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 -40.023 -13.902 -5.166 -99.200 -91.000 TRP6 36 1.020 -41.351 -15.555 -6.187 -99.200 -91.000 TYR 37 0.840 -32.527 -17.358 -4.110 -99.200 -91.000 TYR 50 0.840 -32.713 -8.295 0.810 -99.200 -91.000 PHE 63 1.000 -35.931 -9.231 -12.588 -99.200 -91.000 PHE 72 1.000 -44.478 -14.350 1.069 -99.200 -91.000 PHE 84 1.000 -38.481 -14.532 -22.513 -99.200 -91.000 TYR 87 0.840 -37.580 -15.506 -13.241 -99.200 -91.000 TYR 88 0.840 -35.765 -23.062 -9.004 -99.200 -91.000 TYR 92 0.840 -34.587 -15.489 3.973 -99.200 -91.000 PHE 99 1.000 -33.850 -22.795 -2.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3pM1 GLU 1 HA -0.00 -0.07 0.18 -0.75 4.29 3.64 3h3pM1 GLU 1 HB2 0.00 -0.01 -0.01 -0.04 2.09 2.03 3h3pM1 GLU 1 HB3 0.00 -0.02 0.01 -0.04 1.99 1.94 3h3pM1 GLU 1 HG2 0.01 -0.05 -0.56 -0.04 2.34 1.70 3h3pM1 GLU 1 HG3 0.00 0.03 -0.24 -0.04 2.34 2.09 3h3pM1 ILE 2 H -0.01 0.17 0.01 -0.55 8.25 7.87 3h3pM1 ILE 2 HA 0.00 0.06 0.40 -0.75 4.18 3.89 3h3pM1 ILE 2 HB -0.02 0.01 0.10 -0.04 1.89 1.93 3h3pM1 ILE 2 HG12 -0.00 -0.02 -0.12 -0.04 1.49 1.31 3h3pM1 ILE 2 HG13 -0.01 0.01 -0.14 -0.04 1.21 1.03 3h3pM1 ILE 2 HG23 -0.01 -0.05 -0.25 -0.04 0.93 0.58 3h3pM1 ILE 2 HD13 -0.02 0.00 -0.09 -0.04 0.88 0.73 3h3pM1 VAL 3 H 0.01 0.19 0.22 -0.55 8.24 8.11 3h3pM1 VAL 3 HA 0.02 0.14 0.72 -0.75 4.13 4.26 3h3pM1 VAL 3 HB 0.02 -0.06 0.16 -0.04 2.12 2.21 3h3pM1 VAL 3 HG13 0.03 0.01 -0.15 -0.04 0.97 0.81 3h3pM1 VAL 3 HG23 0.02 0.04 0.02 -0.04 0.95 0.98 3h3pM1 LEU 4 H 0.02 0.27 0.09 -0.55 8.37 8.21 3h3pM1 LEU 4 HA 0.02 0.32 0.85 -0.75 4.35 4.79 3h3pM1 LEU 4 HB2 0.01 0.05 -0.16 -0.04 1.64 1.50 3h3pM1 LEU 4 HB3 -0.01 -0.07 -0.18 -0.04 1.64 1.33 3h3pM1 LEU 4 HG -0.05 0.08 -0.28 -0.04 1.64 1.36 3h3pM1 LEU 4 HD13 -0.15 -0.01 -0.32 -0.04 0.93 0.42 3h3pM1 LEU 4 HD23 -0.04 -0.01 -0.30 -0.04 0.89 0.50 3h3pM1 THR 5 H 0.05 0.74 0.27 -0.55 8.28 8.78 3h3pM1 THR 5 HA 0.06 0.10 1.03 -0.75 4.39 4.82 3h3pM1 THR 5 HB 0.05 0.03 0.14 -0.04 4.32 4.50 3h3pM1 THR 5 HG23 0.05 0.00 -0.11 -0.04 1.22 1.12 3h3pM1 GLN 6 H 0.08 0.08 0.21 -0.55 8.47 8.30 3h3pM1 GLN 6 HA 0.13 0.24 0.85 -0.75 4.36 4.83 3h3pM1 GLN 6 HB2 0.11 -0.02 0.04 -0.04 2.15 2.24 3h3pM1 GLN 6 HB3 0.16 0.18 -0.04 -0.04 2.02 2.28 3h3pM1 GLN 6 HG2 0.15 0.10 0.02 -0.04 2.40 2.62 3h3pM1 GLN 6 HG3 0.11 -0.15 0.02 -0.04 2.39 2.33 3h3pM1 GLN 6 HE21 0.28 0.42 0.05 -0.04 6.97 7.69 3h3pM1 GLN 6 HE22 0.36 0.14 -0.09 -0.04 7.69 8.06 3h3pM1 SER 7 H 0.13 0.56 0.38 -0.55 8.46 8.99 3h3pM1 SER 7 HA 0.06 0.08 0.56 -0.75 4.49 4.45 3h3pM1 SER 7 HB2 0.05 -0.05 0.12 -0.04 3.95 4.02 3h3pM1 SER 7 HB3 0.06 0.03 -0.16 -0.04 3.93 3.82 3h3pM1 PRO 8 HA 0.04 0.04 0.41 -0.51 4.44 4.42 3h3pM1 PRO 8 HB2 0.03 -0.03 0.19 -0.04 2.28 2.43 3h3pM1 PRO 8 HB3 0.02 -0.02 0.19 -0.04 2.02 2.17 3h3pM1 PRO 8 HG2 0.02 0.21 -0.04 -0.04 2.03 2.18 3h3pM1 PRO 8 HG3 0.01 -0.02 0.15 -0.04 2.03 2.14 3h3pM1 PRO 8 HD2 0.02 0.13 0.53 -0.04 3.68 4.32 3h3pM1 PRO 8 HD3 0.02 0.07 0.12 -0.04 3.65 3.82 3h3pM1 GLY 9 H 0.03 0.05 0.19 -0.55 8.43 8.16 3h3pM1 GLY 9 HA2 0.04 0.20 0.64 -0.51 4.01 4.38 3h3pM1 GLY 9 HA3 0.04 -0.03 0.41 -0.51 4.01 3.92 3h3pM1 THR 10 H 0.03 0.02 0.14 -0.55 8.28 7.92 3h3pM1 THR 10 HA 0.04 0.24 0.97 -0.75 4.39 4.88 3h3pM1 THR 10 HB 0.03 -0.05 0.02 -0.04 4.32 4.29 3h3pM1 THR 10 HG23 0.04 0.00 -0.04 -0.04 1.22 1.18 3h3pM1 GLN 11 H 0.05 0.25 0.16 -0.55 8.47 8.39 3h3pM1 GLN 11 HA 0.03 0.00 0.46 -0.75 4.36 4.10 3h3pM1 GLN 11 HB2 0.02 0.11 -0.33 -0.04 2.15 1.91 3h3pM1 GLN 11 HB3 0.02 -0.07 0.06 -0.04 2.02 2.00 3h3pM1 GLN 11 HG2 0.00 -0.03 -0.09 -0.04 2.40 2.24 3h3pM1 GLN 11 HG3 0.01 0.01 0.15 -0.04 2.39 2.51 3h3pM1 GLN 11 HE21 -0.03 0.22 0.06 -0.04 6.97 7.17 3h3pM1 GLN 11 HE22 -0.01 -0.02 0.09 -0.04 7.69 7.71 3h3pM1 SER 12 H 0.04 0.18 0.10 -0.55 8.46 8.23 3h3pM1 SER 12 HA 0.09 0.52 0.96 -0.75 4.49 5.30 3h3pM1 SER 12 HB2 0.03 -0.05 0.09 -0.04 3.95 3.98 3h3pM1 SER 12 HB3 0.03 -0.02 -0.15 -0.04 3.93 3.75 3h3pM1 LEU 13 H 0.20 0.60 0.27 -0.55 8.37 8.89 3h3pM1 LEU 13 HA 0.06 0.12 0.76 -0.75 4.35 4.53 3h3pM1 LEU 13 HB2 0.12 0.01 -0.20 -0.04 1.64 1.53 3h3pM1 LEU 13 HB3 0.05 -0.01 -0.00 -0.04 1.64 1.63 3h3pM1 LEU 13 HG 0.05 -0.12 -0.69 -0.04 1.64 0.84 3h3pM1 LEU 13 HD13 -0.05 -0.00 -0.31 -0.04 0.93 0.53 3h3pM1 LEU 13 HD23 0.01 0.11 -0.04 -0.04 0.89 0.93 3h3pM1 SER 14 H 0.07 0.15 0.14 -0.55 8.46 8.28 3h3pM1 SER 14 HA 0.13 0.16 0.95 -0.75 4.49 4.98 3h3pM1 SER 14 HB2 0.04 -0.00 0.08 -0.04 3.95 4.03 3h3pM1 SER 14 HB3 0.05 0.09 0.15 -0.04 3.93 4.17 3h3pM1 PRO 15 HA 0.09 0.05 0.38 -0.51 4.44 4.46 3h3pM1 PRO 15 HB2 0.07 0.01 0.01 -0.04 2.28 2.33 3h3pM1 PRO 15 HB3 0.10 0.05 0.03 -0.04 2.02 2.15 3h3pM1 PRO 15 HG2 0.10 0.03 0.06 -0.04 2.03 2.19 3h3pM1 PRO 15 HG3 0.33 0.02 -0.05 -0.04 2.03 2.29 3h3pM1 PRO 15 HD2 0.07 0.10 0.21 -0.04 3.68 4.03 3h3pM1 PRO 15 HD3 0.14 0.13 0.18 -0.04 3.65 4.06 3h3pM1 GLY 16 H -0.02 0.55 0.17 -0.55 8.43 8.58 3h3pM1 GLY 16 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.79 3h3pM1 GLY 16 HA3 -0.00 0.11 0.66 -0.51 4.01 4.27 3h3pM1 GLU 17 H 0.00 0.39 -0.36 -0.55 8.60 8.09 3h3pM1 GLU 17 HA -0.03 0.14 0.64 -0.75 4.29 4.28 3h3pM1 GLU 17 HB2 0.01 0.17 0.10 -0.04 2.09 2.34 3h3pM1 GLU 17 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.95 3h3pM1 GLU 17 HG2 -0.01 0.01 0.06 -0.04 2.34 2.37 3h3pM1 GLU 17 HG3 0.00 0.02 -0.04 -0.04 2.34 2.28 3h3pM1 ARG 18 H -0.05 0.12 0.16 -0.55 8.46 8.14 3h3pM1 ARG 18 HA -0.11 0.25 0.68 -0.75 4.34 4.40 3h3pM1 ARG 18 HB2 -0.08 0.27 0.08 -0.04 1.90 2.12 3h3pM1 ARG 18 HB3 -0.06 -0.10 0.15 -0.04 1.80 1.75 3h3pM1 ARG 18 HG2 -0.09 0.02 -0.69 -0.04 1.67 0.87 3h3pM1 ARG 18 HG3 -0.09 -0.02 -0.17 -0.04 1.67 1.34 3h3pM1 ARG 18 HD2 -0.05 -0.00 -0.02 -0.04 3.22 3.11 3h3pM1 ARG 18 HD3 -0.05 -0.05 -0.07 -0.04 3.22 3.00 3h3pM1 ALA 19 H -0.16 0.55 0.27 -0.55 8.40 8.52 3h3pM1 ALA 19 HA -0.10 0.14 0.82 -0.75 4.34 4.44 3h3pM1 ALA 19 HB3 -0.18 -0.01 -0.04 -0.04 1.41 1.14 3h3pM1 THR 20 H -0.09 0.21 0.12 -0.55 8.28 7.96 3h3pM1 THR 20 HA -0.14 0.30 1.01 -0.75 4.39 4.80 3h3pM1 THR 20 HB -0.05 -0.03 0.14 -0.04 4.32 4.33 3h3pM1 THR 20 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.99 3h3pM1 LEU 21 H -0.23 0.64 0.31 -0.55 8.37 8.55 3h3pM1 LEU 21 HA -0.03 0.25 0.94 -0.75 4.35 4.75 3h3pM1 LEU 21 HB2 -0.48 -0.08 0.10 -0.04 1.64 1.13 3h3pM1 LEU 21 HB3 -0.02 0.04 -0.02 -0.04 1.64 1.59 3h3pM1 LEU 21 HG -0.10 0.09 -0.11 -0.04 1.64 1.48 3h3pM1 LEU 21 HD13 -0.24 0.03 -0.40 -0.04 0.93 0.28 3h3pM1 LEU 21 HD23 -0.48 -0.01 -0.12 -0.04 0.89 0.24 3h3pM1 SER 22 H 0.12 0.70 0.41 -0.55 8.46 9.15 3h3pM1 SER 22 HA 0.25 0.31 1.20 -0.75 4.49 5.50 3h3pM1 SER 22 HB2 0.11 -0.09 0.12 -0.04 3.95 4.06 3h3pM1 SER 22 HB3 0.13 0.00 0.05 -0.04 3.93 4.06 3h3pM1 CYS 23 H 0.41 0.73 0.27 -0.55 8.50 9.37 3h3pM1 CYS 23 HA 0.15 0.12 0.76 -0.75 4.58 4.86 3h3pM1 CYS 23 HB2 -0.17 -0.00 -0.14 -0.04 2.97 2.61 3h3pM1 CYS 23 HB3 0.01 -0.01 -0.01 -0.04 2.97 2.92 3h3pM1 ARG 24 H 0.10 0.55 0.14 -0.55 8.46 8.69 3h3pM1 ARG 24 HA 0.12 0.29 1.12 -0.75 4.34 5.12 3h3pM1 ARG 24 HB2 0.07 -0.05 0.04 -0.04 1.90 1.92 3h3pM1 ARG 24 HB3 0.07 0.10 0.21 -0.04 1.80 2.14 3h3pM1 ARG 24 HG2 0.04 -0.06 -0.08 -0.04 1.67 1.53 3h3pM1 ARG 24 HG3 0.05 0.12 -0.39 -0.04 1.67 1.41 3h3pM1 ALA 25 H 0.12 0.78 0.30 -0.55 8.40 9.05 3h3pM1 ALA 25 HA 0.04 0.16 0.85 -0.75 4.34 4.64 3h3pM1 ALA 25 HB3 0.08 -0.02 0.05 -0.04 1.41 1.47 3h3pM1 SER 26 H 0.02 0.36 0.24 -0.55 8.46 8.53 3h3pM1 SER 26 HA 0.02 0.06 0.44 -0.75 4.49 4.26 3h3pM1 SER 26 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 3h3pM1 SER 26 HB3 0.02 0.09 0.21 -0.04 3.93 4.20 3h3pM1 GLN 27 H 0.02 0.10 -0.07 -0.55 8.47 7.97 3h3pM1 GLN 27 HA 0.01 0.13 0.19 -0.75 4.36 3.95 3h3pM1 GLN 27 HB2 0.01 -0.07 0.11 -0.04 2.15 2.16 3h3pM1 GLN 27 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 3h3pM1 GLN 27 HG2 0.00 -0.09 -0.13 -0.04 2.40 2.15 3h3pM1 GLN 27 HG3 0.00 0.07 -0.18 -0.04 2.39 2.24 3h3pM1 GLN 27 HE21 -0.00 -0.00 -0.06 -0.04 6.97 6.87 3h3pM1 GLN 27 HE22 -0.00 -0.01 -0.09 -0.04 7.69 7.55 3h3pM1 SER 28 H 0.01 0.09 0.02 -0.55 8.46 8.04 3h3pM1 SER 28 HA 0.05 0.15 0.05 -0.75 4.49 3.98 3h3pM1 SER 28 HB2 0.01 -0.01 0.01 -0.04 3.95 3.92 3h3pM1 SER 28 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 3h3pM1 VAL 29 H 0.10 0.38 0.20 -0.55 8.24 8.38 3h3pM1 VAL 29 HA -0.02 0.13 0.65 -0.75 4.13 4.14 3h3pM1 VAL 29 HB 0.08 -0.07 0.01 -0.04 2.12 2.10 3h3pM1 VAL 29 HG13 -0.17 0.01 -0.12 -0.04 0.97 0.65 3h3pM1 VAL 29 HG23 0.02 0.07 -0.05 -0.04 0.95 0.95 3h3pM1 GLY 30 H -0.05 0.17 0.11 -0.55 8.43 8.12 3h3pM1 GLY 30 HA2 -0.02 0.01 0.44 -0.51 4.01 3.93 3h3pM1 GLY 30 HA3 -0.05 0.25 0.41 -0.51 4.01 4.12 3h3pM1 ASN 31 H -0.01 0.17 0.26 -0.55 8.53 8.39 3h3pM1 ASN 31 HA -0.01 0.04 0.34 -0.75 4.76 4.38 3h3pM1 ASN 31 HB2 -0.07 0.19 -0.21 -0.04 2.88 2.75 3h3pM1 ASN 31 HB3 -0.03 0.03 0.16 -0.04 2.79 2.90 3h3pM1 ASN 31 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.95 3h3pM1 ASN 31 HD22 -0.04 0.08 -0.16 -0.04 7.74 7.58 3h3pM1 ASN 32 H 0.01 0.24 -0.27 -0.55 8.53 7.97 3h3pM1 ASN 32 HA 0.11 -0.00 0.13 -0.75 4.76 4.25 3h3pM1 ASN 32 HB2 0.05 0.11 -0.24 -0.04 2.88 2.76 3h3pM1 ASN 32 HB3 0.12 0.04 0.11 -0.04 2.79 3.02 3h3pM1 ASN 32 HD21 0.05 -0.04 0.15 -0.04 7.03 7.15 3h3pM1 ASN 32 HD22 0.10 0.09 0.06 -0.04 7.74 7.95 3h3pM1 LYS 33 H -0.21 0.37 -0.55 -0.55 8.42 7.47 3h3pM1 LYS 33 HA -0.47 0.07 0.54 -0.75 4.32 3.71 3h3pM1 LYS 33 HB2 -0.53 -0.09 -0.00 -0.04 1.87 1.21 3h3pM1 LYS 33 HB3 -1.77 -0.04 -0.09 -0.04 1.79 -0.15 3h3pM1 LYS 33 HG2 -0.21 0.11 -0.11 -0.04 1.46 1.21 3h3pM1 LYS 33 HG3 -0.23 0.02 -0.04 -0.04 1.46 1.16 3h3pM1 LYS 33 HD2 -0.16 -0.01 -0.05 -0.04 1.69 1.42 3h3pM1 LYS 33 HD3 -0.15 -0.03 -0.03 -0.04 1.68 1.42 3h3pM1 LYS 33 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.96 3h3pM1 LYS 33 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.98 3h3pM1 LEU 34 H -0.19 0.36 0.11 -0.55 8.37 8.11 3h3pM1 LEU 34 HA -0.24 0.33 1.04 -0.75 4.35 4.73 3h3pM1 LEU 34 HB2 -0.83 -0.05 -0.30 -0.04 1.64 0.42 3h3pM1 LEU 34 HB3 -0.67 0.01 -0.10 -0.04 1.64 0.84 3h3pM1 LEU 34 HG -0.66 0.15 -0.22 -0.04 1.64 0.87 3h3pM1 LEU 34 HD13 -1.20 -0.02 -0.25 -0.04 0.93 -0.59 3h3pM1 LEU 34 HD23 -0.58 -0.02 -0.27 -0.04 0.89 -0.02 3h3pM1 ALA 35 H -0.05 0.63 0.31 -0.55 8.40 8.75 3h3pM1 ALA 35 HA 0.00 0.18 0.85 -0.75 4.34 4.61 3h3pM1 ALA 35 HB3 -0.11 -0.00 0.05 -0.04 1.41 1.31 3h3pM1 TRP 36 H 0.05 0.58 0.34 -0.55 7.97 8.39 3h3pM1 TRP 36 HA 0.07 0.32 1.18 -0.75 4.62 5.44 3h3pM1 TRP 36 HB2 -0.02 -0.09 0.10 -0.04 3.23 3.18 3h3pM1 TRP 36 HB3 0.08 0.05 -0.07 -0.04 3.23 3.25 3h3pM1 TRP 36 HD1 0.01 0.03 -0.17 -0.04 7.22 7.04 3h3pM1 TRP 36 HE1 0.09 0.09 -0.20 -0.04 10.20 10.13 3h3pM1 TRP 36 HE3 0.17 0.07 -0.32 -0.04 7.59 7.47 3h3pM1 TRP 36 HZ2 0.12 -0.02 -0.53 -0.04 7.44 6.97 3h3pM1 TRP 36 HZ3 0.10 0.01 -0.31 -0.04 7.13 6.89 3h3pM1 TRP 36 HH2 0.08 -0.01 -0.60 -0.04 7.19 6.62 3h3pM1 TYR 37 H 0.54 0.69 0.38 -0.55 8.29 9.34 3h3pM1 TYR 37 HA 0.14 0.24 1.11 -0.75 4.56 5.29 3h3pM1 TYR 37 HB2 0.27 -0.05 -0.01 -0.04 3.06 3.22 3h3pM1 TYR 37 HB3 0.12 0.02 -0.05 -0.04 2.98 3.03 3h3pM1 TYR 37 HD2 0.17 0.04 -0.38 -0.04 7.15 6.94 3h3pM1 TYR 37 HE2 0.00 -0.02 -0.19 -0.04 6.85 6.60 3h3pM1 GLN 38 H 0.11 0.64 0.41 -0.55 8.47 9.07 3h3pM1 GLN 38 HA -0.37 0.27 1.01 -0.75 4.36 4.51 3h3pM1 GLN 38 HB2 -0.24 -0.03 -0.04 -0.04 2.15 1.80 3h3pM1 GLN 38 HB3 -0.13 -0.01 0.09 -0.04 2.02 1.93 3h3pM1 GLN 38 HG2 -0.24 -0.04 -0.26 -0.04 2.40 1.82 3h3pM1 GLN 38 HG3 -0.87 0.04 -0.09 -0.04 2.39 1.43 3h3pM1 GLN 38 HE21 0.26 -0.07 -0.08 -0.04 6.97 7.05 3h3pM1 GLN 38 HE22 0.21 0.02 -0.07 -0.04 7.69 7.81 3h3pM1 GLN 39 H -0.20 0.64 0.23 -0.55 8.47 8.59 3h3pM1 GLN 39 HA -0.01 0.15 0.72 -0.75 4.36 4.47 3h3pM1 GLN 39 HB2 0.10 -0.06 -0.20 -0.04 2.15 1.96 3h3pM1 GLN 39 HB3 0.14 -0.05 0.05 -0.04 2.02 2.12 3h3pM1 GLN 39 HG2 0.03 -0.00 -0.31 -0.04 2.40 2.08 3h3pM1 GLN 39 HG3 0.01 0.21 -0.15 -0.04 2.39 2.41 3h3pM1 GLN 39 HE21 -0.08 -0.10 -0.03 -0.04 6.97 6.72 3h3pM1 GLN 39 HE22 -0.04 0.43 0.08 -0.04 7.69 8.13 3h3pM1 ARG 40 H -0.02 0.16 0.01 -0.55 8.46 8.06 3h3pM1 ARG 40 HA 0.00 0.13 0.81 -0.75 4.34 4.52 3h3pM1 ARG 40 HB2 0.01 -0.01 -0.01 -0.04 1.90 1.85 3h3pM1 ARG 40 HB3 0.02 0.06 0.12 -0.04 1.80 1.96 3h3pM1 ARG 40 HG2 0.00 0.10 -0.07 -0.04 1.67 1.66 3h3pM1 ARG 40 HG3 -0.01 -0.07 -0.04 -0.04 1.67 1.51 3h3pM1 ARG 40 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 3h3pM1 ARG 40 HD3 0.04 0.01 0.01 -0.04 3.22 3.24 3h3pM1 PRO 41 HA 0.02 -0.00 0.32 -0.51 4.44 4.27 3h3pM1 PRO 41 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 3h3pM1 PRO 41 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 3h3pM1 PRO 41 HG2 0.03 0.04 0.10 -0.04 2.03 2.15 3h3pM1 PRO 41 HG3 0.03 0.04 0.11 -0.04 2.03 2.16 3h3pM1 PRO 41 HD2 0.03 0.11 0.20 -0.04 3.68 3.98 3h3pM1 PRO 41 HD3 0.03 0.18 0.30 -0.04 3.65 4.12 3h3pM1 GLY 42 H 0.01 0.11 0.17 -0.55 8.43 8.17 3h3pM1 GLY 42 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 3h3pM1 GLY 42 HA3 0.00 0.02 0.28 -0.51 4.01 3.80 3h3pM1 GLN 43 H -0.00 0.40 -0.39 -0.55 8.47 7.93 3h3pM1 GLN 43 HA -0.01 0.12 0.90 -0.75 4.36 4.62 3h3pM1 GLN 43 HB2 -0.00 0.08 -0.10 -0.04 2.15 2.09 3h3pM1 GLN 43 HB3 -0.00 0.05 0.01 -0.04 2.02 2.03 3h3pM1 GLN 43 HG2 0.00 -0.04 -0.03 -0.04 2.40 2.29 3h3pM1 GLN 43 HG3 0.00 0.13 -0.20 -0.04 2.39 2.28 3h3pM1 GLN 43 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 3h3pM1 GLN 43 HE22 0.01 0.01 -0.05 -0.04 7.69 7.63 3h3pM1 ALA 44 H -0.01 0.07 0.15 -0.55 8.40 8.06 3h3pM1 ALA 44 HA -0.05 0.08 0.50 -0.75 4.34 4.13 3h3pM1 ALA 44 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.43 3h3pM1 PRO 45 HA 0.02 0.29 0.58 -0.51 4.44 4.83 3h3pM1 PRO 45 HB2 -0.10 -0.04 -0.10 -0.04 2.28 2.00 3h3pM1 PRO 45 HB3 -0.01 -0.00 -0.04 -0.04 2.02 1.93 3h3pM1 PRO 45 HG2 -0.27 -0.00 0.01 -0.04 2.03 1.73 3h3pM1 PRO 45 HG3 -0.16 0.06 0.02 -0.04 2.03 1.90 3h3pM1 PRO 45 HD2 -0.10 0.05 0.17 -0.04 3.68 3.76 3h3pM1 PRO 45 HD3 -0.10 0.15 0.22 -0.04 3.65 3.88 3h3pM1 ARG 46 H 0.10 0.49 0.39 -0.55 8.46 8.89 3h3pM1 ARG 46 HA 0.08 0.12 0.87 -0.75 4.34 4.66 3h3pM1 ARG 46 HB2 0.01 0.08 -0.06 -0.04 1.90 1.89 3h3pM1 ARG 46 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.83 3h3pM1 ARG 46 HG2 -0.02 0.07 -0.30 -0.04 1.67 1.37 3h3pM1 ARG 46 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 3h3pM1 ARG 46 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 3h3pM1 ARG 46 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 3h3pM1 LEU 47 H 0.08 0.16 0.12 -0.55 8.37 8.18 3h3pM1 LEU 47 HA -0.13 0.10 0.55 -0.75 4.35 4.12 3h3pM1 LEU 47 HB2 0.11 -0.03 0.01 -0.04 1.64 1.69 3h3pM1 LEU 47 HB3 0.03 0.00 0.10 -0.04 1.64 1.74 3h3pM1 LEU 47 HG -0.00 0.06 -0.44 -0.04 1.64 1.21 3h3pM1 LEU 47 HD13 -0.34 0.02 -0.07 -0.04 0.93 0.50 3h3pM1 LEU 47 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.70 3h3pM1 LEU 48 H -0.10 0.56 0.43 -0.55 8.37 8.71 3h3pM1 LEU 48 HA -0.13 0.16 0.87 -0.75 4.35 4.49 3h3pM1 LEU 48 HB2 -0.02 -0.03 0.03 -0.04 1.64 1.58 3h3pM1 LEU 48 HB3 -0.30 -0.01 -0.07 -0.04 1.64 1.22 3h3pM1 LEU 48 HG -0.10 0.03 -0.07 -0.04 1.64 1.45 3h3pM1 LEU 48 HD13 -0.22 -0.02 -0.18 -0.04 0.93 0.47 3h3pM1 LEU 48 HD23 -0.53 0.01 -0.18 -0.04 0.89 0.14 3h3pM1 ILE 49 H 0.04 0.23 0.31 -0.55 8.25 8.29 3h3pM1 ILE 49 HA 0.01 0.41 0.95 -0.75 4.18 4.80 3h3pM1 ILE 49 HB 0.33 -0.17 0.00 -0.04 1.89 2.01 3h3pM1 ILE 49 HG12 0.04 -0.14 -0.53 -0.04 1.49 0.83 3h3pM1 ILE 49 HG13 0.05 -0.05 -0.31 -0.04 1.21 0.85 3h3pM1 ILE 49 HG23 0.14 0.08 -0.38 -0.04 0.93 0.73 3h3pM1 ILE 49 HD13 0.01 0.10 -0.14 -0.04 0.88 0.81 3h3pM1 TYR 50 H -0.23 0.64 0.11 -0.55 8.29 8.26 3h3pM1 TYR 50 HA 0.05 0.08 0.58 -0.75 4.56 4.52 3h3pM1 TYR 50 HB2 0.08 -0.07 0.02 -0.04 3.06 3.05 3h3pM1 TYR 50 HB3 -0.03 0.06 -0.20 -0.04 2.98 2.76 3h3pM1 TYR 50 HD2 0.05 0.02 -0.32 -0.04 7.15 6.85 3h3pM1 TYR 50 HE2 0.03 0.00 -0.19 -0.04 6.85 6.65 3h3pM1 GLY 51 H 0.38 0.10 0.04 -0.55 8.43 8.40 3h3pM1 GLY 51 HA2 0.07 0.13 0.44 -0.51 4.01 4.15 3h3pM1 GLY 51 HA3 0.13 0.02 0.53 -0.51 4.01 4.17 3h3pM1 ALA 52 H 0.05 0.40 -0.21 -0.55 8.40 8.09 3h3pM1 ALA 52 HA 0.14 0.04 0.26 -0.75 4.34 4.03 3h3pM1 ALA 52 HB3 0.21 0.06 -0.02 -0.04 1.41 1.62 3h3pM1 SER 53 H 0.00 0.33 -0.23 -0.55 8.46 8.01 3h3pM1 SER 53 HA 0.05 0.18 0.99 -0.75 4.49 4.95 3h3pM1 SER 53 HB2 0.01 -0.03 0.13 -0.04 3.95 4.01 3h3pM1 SER 53 HB3 0.05 -0.01 -0.06 -0.04 3.93 3.87 3h3pM1 SER 54 H -0.19 0.13 0.13 -0.55 8.46 7.98 3h3pM1 SER 54 HA -0.18 0.03 0.56 -0.75 4.49 4.15 3h3pM1 SER 54 HB2 -0.86 0.17 0.11 -0.04 3.95 3.34 3h3pM1 SER 54 HB3 -1.27 -0.04 -0.12 -0.04 3.93 2.46 3h3pM1 ARG 55 H -0.12 0.14 0.18 -0.55 8.46 8.11 3h3pM1 ARG 55 HA -0.03 0.30 0.97 -0.75 4.34 4.82 3h3pM1 ARG 55 HB2 -0.00 0.05 0.00 -0.04 1.90 1.91 3h3pM1 ARG 55 HB3 0.01 -0.14 0.16 -0.04 1.80 1.78 3h3pM1 ARG 55 HG2 0.04 0.08 -0.07 -0.04 1.67 1.68 3h3pM1 ARG 55 HG3 0.04 0.14 0.12 -0.04 1.67 1.93 3h3pM1 ARG 55 HD2 0.10 0.25 -0.09 -0.04 3.22 3.44 3h3pM1 ARG 55 HD3 0.08 0.28 0.08 -0.04 3.22 3.63 3h3pM1 PRO 56 HA 0.19 -0.06 0.47 -0.51 4.44 4.53 3h3pM1 PRO 56 HB2 0.07 0.14 -0.11 -0.04 2.28 2.34 3h3pM1 PRO 56 HB3 0.11 -0.06 0.03 -0.04 2.02 2.06 3h3pM1 PRO 56 HG2 0.08 0.15 -0.21 -0.04 2.03 2.02 3h3pM1 PRO 56 HG3 0.29 -0.08 -0.17 -0.04 2.03 2.02 3h3pM1 PRO 56 HD2 0.05 0.46 0.16 -0.04 3.68 4.31 3h3pM1 PRO 56 HD3 0.11 0.03 -0.06 -0.04 3.65 3.69 3h3pM1 SER 57 H 0.07 0.04 0.18 -0.55 8.46 8.20 3h3pM1 SER 57 HA 0.04 0.06 0.50 -0.75 4.49 4.34 3h3pM1 SER 57 HB2 0.04 0.02 0.14 -0.04 3.95 4.12 3h3pM1 SER 57 HB3 0.04 -0.02 0.15 -0.04 3.93 4.06 3h3pM1 GLY 58 H 0.03 0.11 0.15 -0.55 8.43 8.18 3h3pM1 GLY 58 HA2 0.03 -0.05 0.29 -0.51 4.01 3.77 3h3pM1 GLY 58 HA3 0.03 0.10 0.52 -0.51 4.01 4.15 3h3pM1 VAL 59 H 0.04 0.36 -0.17 -0.55 8.24 7.92 3h3pM1 VAL 59 HA 0.04 0.06 0.86 -0.75 4.13 4.34 3h3pM1 VAL 59 HB 0.04 0.21 0.14 -0.04 2.12 2.46 3h3pM1 VAL 59 HG13 -0.03 0.03 -0.01 -0.04 0.97 0.92 3h3pM1 VAL 59 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 3h3pM1 ALA 60 H 0.15 0.09 0.06 -0.55 8.40 8.16 3h3pM1 ALA 60 HA 0.08 0.03 0.20 -0.75 4.34 3.90 3h3pM1 ALA 60 HB3 0.13 -0.01 0.09 -0.04 1.41 1.57 3h3pM1 ASP 61 H 0.03 0.07 0.17 -0.55 8.40 8.12 3h3pM1 ASP 61 HA 0.04 0.23 0.29 -0.75 4.63 4.43 3h3pM1 ASP 61 HB2 0.01 -0.07 0.16 -0.04 2.71 2.76 3h3pM1 ASP 61 HB3 -0.01 0.01 -0.03 -0.04 2.70 2.62 3h3pM1 ARG 62 H -0.06 -0.02 -0.25 -0.55 8.46 7.58 3h3pM1 ARG 62 HA -0.13 0.08 0.25 -0.75 4.34 3.79 3h3pM1 ARG 62 HB2 -0.29 -0.20 0.05 -0.04 1.90 1.42 3h3pM1 ARG 62 HB3 -0.17 0.02 0.04 -0.04 1.80 1.65 3h3pM1 ARG 62 HG2 -0.26 -0.07 -0.07 -0.04 1.67 1.23 3h3pM1 ARG 62 HG3 -0.96 0.05 -0.20 -0.04 1.67 0.52 3h3pM1 ARG 62 HD2 -0.30 0.08 -0.12 -0.04 3.22 2.84 3h3pM1 ARG 62 HD3 -0.16 0.01 -0.02 -0.04 3.22 3.01 3h3pM1 PHE 63 H 0.02 0.17 -0.34 -0.55 8.34 7.65 3h3pM1 PHE 63 HA -0.10 0.16 0.79 -0.75 4.62 4.71 3h3pM1 PHE 63 HB2 -0.02 0.16 0.04 -0.04 3.15 3.29 3h3pM1 PHE 63 HB3 -0.05 -0.01 -0.11 -0.04 3.06 2.85 3h3pM1 PHE 63 HD2 -0.04 0.08 -0.10 -0.04 7.28 7.18 3h3pM1 PHE 63 HE2 0.07 -0.02 -0.08 -0.04 7.38 7.31 3h3pM1 PHE 63 HZ 0.07 0.00 -0.10 -0.04 7.32 7.25 3h3pM1 SER 64 H -0.04 0.56 0.36 -0.55 8.46 8.80 3h3pM1 SER 64 HA 0.02 0.19 0.59 -0.75 4.49 4.53 3h3pM1 SER 64 HB2 -0.01 0.01 0.17 -0.04 3.95 4.08 3h3pM1 SER 64 HB3 -0.02 0.05 -0.07 -0.04 3.93 3.85 3h3pM1 GLY 65 H 0.02 0.29 0.25 -0.55 8.43 8.44 3h3pM1 GLY 65 HA2 -0.03 0.16 1.10 -0.51 4.01 4.73 3h3pM1 GLY 65 HA3 0.11 0.12 0.45 -0.51 4.01 4.18 3h3pM1 SER 66 H 0.17 0.55 0.41 -0.55 8.46 9.05 3h3pM1 SER 66 HA 0.10 0.14 0.53 -0.75 4.49 4.50 3h3pM1 SER 66 HB2 0.02 -0.09 0.17 -0.04 3.95 4.02 3h3pM1 SER 66 HB3 0.02 0.08 -0.21 -0.04 3.93 3.78 3h3pM1 GLY 67 H 0.02 0.13 0.19 -0.55 8.43 8.23 3h3pM1 GLY 67 HA2 -0.11 -0.02 0.35 -0.51 4.01 3.73 3h3pM1 GLY 67 HA3 -0.17 0.22 0.89 -0.51 4.01 4.44 3h3pM1 SER 68 H -0.61 0.59 0.35 -0.55 8.46 8.23 3h3pM1 SER 68 HA -0.23 0.07 0.61 -0.75 4.49 4.19 3h3pM1 SER 68 HB2 -0.08 0.17 -0.29 -0.04 3.95 3.71 3h3pM1 SER 68 HB3 -0.13 -0.03 -0.10 -0.04 3.93 3.63 3h3pM1 GLY 69 H -0.01 0.15 0.15 -0.55 8.43 8.18 3h3pM1 GLY 69 HA2 0.01 0.01 0.41 -0.51 4.01 3.93 3h3pM1 GLY 69 HA3 -0.06 0.07 0.46 -0.51 4.01 3.96 3h3pM1 THR 70 H -0.06 0.19 0.29 -0.55 8.28 8.15 3h3pM1 THR 70 HA 0.11 0.19 0.80 -0.75 4.39 4.73 3h3pM1 THR 70 HB 0.04 0.34 0.15 -0.04 4.32 4.81 3h3pM1 THR 70 HG23 0.02 -0.03 -0.29 -0.04 1.22 0.88 3h3pM1 ASP 71 H -0.29 0.39 0.04 -0.55 8.40 7.99 3h3pM1 ASP 71 HA 0.06 0.29 1.20 -0.75 4.63 5.43 3h3pM1 ASP 71 HB2 -0.05 -0.08 -0.07 -0.04 2.71 2.48 3h3pM1 ASP 71 HB3 -0.11 -0.03 0.06 -0.04 2.70 2.58 3h3pM1 PHE 72 H 0.24 0.60 0.35 -0.55 8.34 8.99 3h3pM1 PHE 72 HA 0.13 0.19 1.01 -0.75 4.62 5.20 3h3pM1 PHE 72 HB2 0.10 -0.04 -0.03 -0.04 3.15 3.14 3h3pM1 PHE 72 HB3 0.29 0.09 -0.01 -0.04 3.06 3.40 3h3pM1 PHE 72 HD2 0.05 0.13 -0.35 -0.04 7.28 7.07 3h3pM1 PHE 72 HE2 -0.01 0.10 -0.32 -0.04 7.38 7.10 3h3pM1 PHE 72 HZ -0.03 -0.12 -0.18 -0.04 7.32 6.95 3h3pM1 THR 73 H 0.37 0.65 0.34 -0.55 8.28 9.09 3h3pM1 THR 73 HA 0.20 0.35 1.10 -0.75 4.39 5.30 3h3pM1 THR 73 HB 0.05 -0.07 -0.00 -0.04 4.32 4.26 3h3pM1 THR 73 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.05 3h3pM1 LEU 74 H -0.34 0.61 0.32 -0.55 8.37 8.41 3h3pM1 LEU 74 HA -0.47 0.26 1.01 -0.75 4.35 4.39 3h3pM1 LEU 74 HB2 -2.80 -0.01 -0.05 -0.04 1.64 -1.27 3h3pM1 LEU 74 HB3 -1.25 -0.08 0.06 -0.04 1.64 0.33 3h3pM1 LEU 74 HG -0.43 0.02 -0.33 -0.04 1.64 0.86 3h3pM1 LEU 74 HD13 -0.41 0.04 -0.13 -0.04 0.93 0.38 3h3pM1 LEU 74 HD23 -0.43 -0.02 -0.16 -0.04 0.89 0.24 3h3pM1 THR 75 H -0.21 0.77 0.30 -0.55 8.28 8.59 3h3pM1 THR 75 HA -0.20 0.35 1.18 -0.75 4.39 4.97 3h3pM1 THR 75 HB -0.11 0.04 0.11 -0.04 4.32 4.32 3h3pM1 THR 75 HG23 -0.11 -0.00 -0.22 -0.04 1.22 0.84 3h3pM1 ILE 76 H -0.24 0.42 0.16 -0.55 8.25 8.04 3h3pM1 ILE 76 HA -0.38 0.32 0.81 -0.75 4.18 4.17 3h3pM1 ILE 76 HB -0.29 -0.08 0.14 -0.04 1.89 1.62 3h3pM1 ILE 76 HG12 -0.19 0.04 -0.16 -0.04 1.49 1.14 3h3pM1 ILE 76 HG13 -0.33 0.02 -0.10 -0.04 1.21 0.76 3h3pM1 ILE 76 HG23 -0.60 -0.04 -0.21 -0.04 0.93 0.04 3h3pM1 ILE 76 HD13 -0.24 -0.00 -0.08 -0.04 0.88 0.51 3h3pM1 SER 77 H -0.22 0.47 0.08 -0.55 8.46 8.24 3h3pM1 SER 77 HA -0.12 0.05 0.21 -0.75 4.49 3.87 3h3pM1 SER 77 HB2 -0.09 -0.01 -0.01 -0.04 3.95 3.80 3h3pM1 SER 77 HB3 -0.10 0.02 0.04 -0.04 3.93 3.85 3h3pM1 ARG 78 H -0.20 0.00 -0.44 -0.55 8.46 7.27 3h3pM1 ARG 78 HA -0.09 0.29 0.35 -0.75 4.34 4.13 3h3pM1 LEU 79 H -0.12 0.76 0.01 -0.55 8.37 8.47 3h3pM1 LEU 79 HA -0.22 -0.03 0.25 -0.75 4.35 3.59 3h3pM1 LEU 79 HB2 -0.11 0.00 0.05 -0.04 1.64 1.54 3h3pM1 LEU 79 HB3 -0.36 0.02 -0.17 -0.04 1.64 1.09 3h3pM1 LEU 79 HG -0.20 0.13 -0.03 -0.04 1.64 1.51 3h3pM1 LEU 79 HD13 -0.21 0.00 -0.26 -0.04 0.93 0.42 3h3pM1 LEU 79 HD23 -0.35 -0.02 -0.12 -0.04 0.89 0.36 3h3pM1 GLU 80 H -0.12 0.12 0.18 -0.55 8.60 8.22 3h3pM1 GLU 80 HA 0.01 0.23 0.83 -0.75 4.29 4.61 3h3pM1 GLU 80 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.08 3h3pM1 GLU 80 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 3h3pM1 GLU 80 HG2 -0.05 0.17 -0.17 -0.04 2.34 2.25 3h3pM1 GLU 80 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.25 3h3pM1 PRO 81 HA 0.32 0.08 0.41 -0.51 4.44 4.74 3h3pM1 PRO 81 HB2 0.08 0.02 0.07 -0.04 2.28 2.41 3h3pM1 PRO 81 HB3 0.10 0.07 0.10 -0.04 2.02 2.25 3h3pM1 PRO 81 HG2 0.06 0.06 0.10 -0.04 2.03 2.20 3h3pM1 PRO 81 HG3 0.08 0.07 0.11 -0.04 2.03 2.25 3h3pM1 PRO 81 HD2 0.05 0.10 0.22 -0.04 3.68 4.01 3h3pM1 PRO 81 HD3 0.07 0.17 0.20 -0.04 3.65 4.05 3h3pM1 GLU 82 H 0.08 0.05 -0.40 -0.55 8.60 7.78 3h3pM1 GLU 82 HA 0.10 0.15 0.29 -0.75 4.29 4.08 3h3pM1 GLU 82 HB2 0.09 0.01 -0.06 -0.04 2.09 2.08 3h3pM1 GLU 82 HB3 0.07 0.05 0.09 -0.04 1.99 2.16 3h3pM1 GLU 82 HG2 0.05 0.04 0.00 -0.04 2.34 2.40 3h3pM1 GLU 82 HG3 0.07 -0.05 -0.02 -0.04 2.34 2.30 3h3pM1 ASP 83 H 0.00 0.57 -0.46 -0.55 8.40 7.96 3h3pM1 ASP 83 HA 0.17 0.15 0.54 -0.75 4.63 4.73 3h3pM1 ASP 83 HB2 -0.27 0.06 0.04 -0.04 2.71 2.50 3h3pM1 ASP 83 HB3 -0.01 0.00 0.03 -0.04 2.70 2.68 3h3pM1 PHE 84 H 0.09 0.23 -0.14 -0.55 8.34 7.97 3h3pM1 PHE 84 HA 0.12 0.12 0.62 -0.75 4.62 4.72 3h3pM1 PHE 84 HB2 0.05 0.04 0.21 -0.04 3.15 3.40 3h3pM1 PHE 84 HB3 0.05 0.01 0.12 -0.04 3.06 3.20 3h3pM1 PHE 84 HD2 0.04 0.15 -0.24 -0.04 7.28 7.20 3h3pM1 PHE 84 HE2 0.01 0.01 -0.29 -0.04 7.38 7.07 3h3pM1 PHE 84 HZ 0.00 -0.07 -0.44 -0.04 7.32 6.77 3h3pM1 ALA 85 H 0.24 0.33 0.40 -0.55 8.40 8.82 3h3pM1 ALA 85 HA 0.06 0.03 0.54 -0.75 4.34 4.22 3h3pM1 ALA 85 HB3 -0.12 0.07 -0.27 -0.04 1.41 1.05 3h3pM1 VAL 86 H -0.06 0.60 0.31 -0.55 8.24 8.53 3h3pM1 VAL 86 HA 0.04 0.25 1.09 -0.75 4.13 4.75 3h3pM1 VAL 86 HB -0.04 0.04 0.13 -0.04 2.12 2.21 3h3pM1 VAL 86 HG13 -0.48 -0.01 -0.25 -0.04 0.97 0.19 3h3pM1 VAL 86 HG23 0.01 -0.02 -0.06 -0.04 0.95 0.83 3h3pM1 TYR 87 H 0.14 0.64 0.35 -0.55 8.29 8.86 3h3pM1 TYR 87 HA 0.10 0.35 1.18 -0.75 4.56 5.43 3h3pM1 TYR 87 HB2 0.08 -0.03 0.09 -0.04 3.06 3.16 3h3pM1 TYR 87 HB3 0.22 -0.01 0.00 -0.04 2.98 3.15 3h3pM1 TYR 87 HD2 0.03 0.04 -0.15 -0.04 7.15 7.03 3h3pM1 TYR 87 HE2 0.06 0.02 -0.05 -0.04 6.85 6.84 3h3pM1 TYR 88 H 0.45 0.57 0.28 -0.55 8.29 9.05 3h3pM1 TYR 88 HA 0.26 0.07 0.97 -0.75 4.56 5.10 3h3pM1 TYR 88 HB2 0.26 -0.04 -0.02 -0.04 3.06 3.22 3h3pM1 TYR 88 HB3 0.27 0.08 -0.07 -0.04 2.98 3.22 3h3pM1 TYR 88 HD2 0.06 0.02 -0.24 -0.04 7.15 6.95 3h3pM1 TYR 88 HE2 -0.02 0.09 -0.24 -0.04 6.85 6.64 3h3pM1 CYS 89 H 0.15 0.05 0.17 -0.55 8.50 8.32 3h3pM1 CYS 89 HA -0.39 0.41 1.09 -0.75 4.58 4.93 3h3pM1 CYS 89 HB2 -0.92 0.07 -0.02 -0.04 2.97 2.06 3h3pM1 CYS 89 HB3 -1.59 0.02 -0.05 -0.04 2.97 1.31 3h3pM1 GLN 90 H -0.24 0.68 0.32 -0.55 8.47 8.68 3h3pM1 GLN 90 HA -0.31 0.28 1.00 -0.75 4.36 4.58 3h3pM1 GLN 90 HB2 -0.33 0.00 -0.18 -0.04 2.15 1.60 3h3pM1 GLN 90 HB3 0.02 -0.12 0.02 -0.04 2.02 1.90 3h3pM1 GLN 90 HG2 -0.34 0.12 -0.27 -0.04 2.40 1.87 3h3pM1 GLN 90 HG3 -1.43 0.00 -0.18 -0.04 2.39 0.74 3h3pM1 GLN 90 HE21 -0.21 -0.02 -0.11 -0.04 6.97 6.59 3h3pM1 GLN 90 HE22 -0.34 0.04 -0.14 -0.04 7.69 7.20 3h3pM1 GLN 91 H -0.21 0.72 0.35 -0.55 8.47 8.79 3h3pM1 GLN 91 HA -0.16 0.27 1.13 -0.75 4.36 4.85 3h3pM1 GLN 91 HB2 -0.16 -0.07 0.10 -0.04 2.15 1.99 3h3pM1 GLN 91 HB3 -0.18 0.00 -0.03 -0.04 2.02 1.77 3h3pM1 GLN 91 HG2 -0.08 0.02 -0.03 -0.04 2.40 2.28 3h3pM1 GLN 91 HG3 -0.11 0.07 0.21 -0.04 2.39 2.53 3h3pM1 GLN 91 HE21 -0.04 0.30 0.07 -0.04 6.97 7.25 3h3pM1 GLN 91 HE22 -0.05 0.03 0.11 -0.04 7.69 7.74 3h3pM1 TYR 92 H -0.28 0.63 0.26 -0.55 8.29 8.34 3h3pM1 TYR 92 HA -0.10 0.19 0.80 -0.75 4.56 4.70 3h3pM1 TYR 92 HB2 -0.07 0.02 0.15 -0.04 3.06 3.12 3h3pM1 TYR 92 HB3 -0.12 0.03 -0.16 -0.04 2.98 2.70 3h3pM1 TYR 92 HD2 -0.09 0.01 -0.18 -0.04 7.15 6.84 3h3pM1 TYR 92 HE2 -0.04 -0.03 -0.21 -0.04 6.85 6.53 3h3pM1 GLY 93 H -0.14 0.09 0.07 -0.55 8.43 7.90 3h3pM1 GLY 93 HA2 -0.16 0.19 0.51 -0.51 4.01 4.04 3h3pM1 GLY 93 HA3 -0.14 -0.07 0.44 -0.51 4.01 3.72 3h3pM1 GLN 94 H -0.04 0.22 -0.30 -0.55 8.47 7.81 3h3pM1 GLN 94 HA -0.02 0.13 0.26 -0.75 4.36 3.98 3h3pM1 GLN 94 HB2 -0.01 -0.05 0.15 -0.04 2.15 2.19 3h3pM1 GLN 94 HB3 -0.02 0.07 -0.00 -0.04 2.02 2.02 3h3pM1 GLN 94 HG2 -0.03 -0.01 -0.16 -0.04 2.40 2.17 3h3pM1 GLN 94 HG3 -0.02 -0.18 -0.25 -0.04 2.39 1.91 3h3pM1 GLN 94 HE21 -0.01 0.09 -0.02 -0.04 6.97 7.00 3h3pM1 GLN 94 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.60 3h3pM1 SER 95 H -0.01 0.14 0.08 -0.55 8.46 8.12 3h3pM1 SER 95 HA 0.00 0.10 0.19 -0.75 4.49 4.03 3h3pM1 SER 95 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 3h3pM1 SER 95 HB3 -0.00 0.04 0.02 -0.04 3.93 3.95 3h3pM1 LEU 96 H -0.01 0.01 -0.26 -0.55 8.37 7.57 3h3pM1 LEU 96 HA -0.01 0.12 0.66 -0.75 4.35 4.37 3h3pM1 LEU 96 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.64 3h3pM1 LEU 96 HB3 -0.01 -0.06 0.13 -0.04 1.64 1.65 3h3pM1 LEU 96 HG -0.01 -0.07 -0.04 -0.04 1.64 1.48 3h3pM1 LEU 96 HD13 -0.00 0.05 -0.09 -0.04 0.93 0.85 3h3pM1 LEU 96 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86 3h3pM1 SER 97 H -0.02 0.25 0.17 -0.55 8.46 8.31 3h3pM1 SER 97 HA -0.05 0.08 0.65 -0.75 4.49 4.43 3h3pM1 SER 97 HB2 -0.02 0.01 0.14 -0.04 3.95 4.04 3h3pM1 SER 97 HB3 -0.06 -0.06 0.11 -0.04 3.93 3.88 3h3pM1 THR 98 H -0.13 0.37 0.38 -0.55 8.28 8.36 3h3pM1 THR 98 HA -0.04 0.18 0.91 -0.75 4.39 4.69 3h3pM1 THR 98 HB 0.01 0.05 0.11 -0.04 4.32 4.45 3h3pM1 THR 98 HG23 -0.01 0.01 -0.28 -0.04 1.22 0.90 3h3pM1 PHE 99 H 0.16 0.20 0.24 -0.55 8.34 8.38 3h3pM1 PHE 99 HA -0.02 0.19 1.07 -0.75 4.62 5.10 3h3pM1 PHE 99 HB2 -0.07 -0.04 0.14 -0.04 3.15 3.14 3h3pM1 PHE 99 HB3 -0.04 0.17 0.07 -0.04 3.06 3.22 3h3pM1 PHE 99 HD2 -0.06 0.03 -0.11 -0.04 7.28 7.10 3h3pM1 PHE 99 HE2 -0.34 -0.01 -0.15 -0.04 7.38 6.84 3h3pM1 PHE 99 HZ -0.38 -0.01 -0.12 -0.04 7.32 6.77 3h3pM1 GLY 100 H 0.17 0.66 0.33 -0.55 8.43 9.05 3h3pM1 GLY 100 HA2 0.10 0.28 0.67 -0.51 4.01 4.55 3h3pM1 GLY 100 HA3 0.12 -0.13 0.38 -0.51 4.01 3.87 3h3pM1 GLN 101 H 0.12 0.10 0.25 -0.55 8.47 8.38 3h3pM1 GLN 101 HA 0.16 0.17 0.70 -0.75 4.36 4.64 3h3pM1 GLN 101 HB2 0.09 -0.00 0.20 -0.04 2.15 2.39 3h3pM1 GLN 101 HB3 0.08 -0.01 0.21 -0.04 2.02 2.26 3h3pM1 GLN 101 HG2 0.08 0.26 -0.26 -0.04 2.40 2.44 3h3pM1 GLN 101 HG3 0.07 -0.04 0.06 -0.04 2.39 2.44 3h3pM1 GLN 101 HE21 0.07 0.32 0.17 -0.04 6.97 7.49 3h3pM1 GLN 101 HE22 0.06 -0.03 0.05 -0.04 7.69 7.73 3h3pM1 GLY 102 H 0.17 -0.14 -0.19 -0.55 8.43 7.73 3h3pM1 GLY 102 HA2 -0.23 0.13 0.42 -0.51 4.01 3.81 3h3pM1 GLY 102 HA3 -0.28 0.13 0.53 -0.51 4.01 3.89 3h3pM1 THR 103 H -0.04 0.53 0.31 -0.55 8.28 8.54 3h3pM1 THR 103 HA 0.04 0.35 1.04 -0.75 4.39 5.06 3h3pM1 THR 103 HB 0.11 -0.13 0.09 -0.04 4.32 4.35 3h3pM1 THR 103 HG23 0.05 0.00 -0.45 -0.04 1.22 0.77 3h3pM1 LYS 104 H 0.04 0.67 0.33 -0.55 8.42 8.91 3h3pM1 LYS 104 HA 0.07 0.11 0.79 -0.75 4.32 4.54 3h3pM1 LYS 104 HB2 0.06 -0.14 0.07 -0.04 1.87 1.82 3h3pM1 LYS 104 HB3 0.06 0.01 -0.01 -0.04 1.79 1.81 3h3pM1 LYS 104 HG2 0.02 0.00 -0.06 -0.04 1.46 1.38 3h3pM1 LYS 104 HG3 0.03 0.18 0.09 -0.04 1.46 1.72 3h3pM1 LYS 104 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 3h3pM1 LYS 104 HD3 0.03 0.00 -0.04 -0.04 1.68 1.63 3h3pM1 LYS 104 HE2 0.03 -0.08 -0.06 -0.04 2.99 2.84 3h3pM1 LYS 104 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 3h3pM1 VAL 105 H 0.18 0.72 0.35 -0.55 8.24 8.95 3h3pM1 VAL 105 HA 0.11 0.21 0.98 -0.75 4.13 4.68 3h3pM1 VAL 105 HB 0.23 0.03 0.28 -0.04 2.12 2.61 3h3pM1 VAL 105 HG13 -0.01 -0.03 -0.18 -0.04 0.97 0.71 3h3pM1 VAL 105 HG23 -0.06 -0.01 -0.14 -0.04 0.95 0.70 3h3pM1 GLU 106 H 0.17 0.86 0.32 -0.55 8.60 9.40 3h3pM1 GLU 106 HA 0.20 0.12 0.85 -0.75 4.29 4.71 3h3pM1 GLU 106 HB2 0.06 -0.01 -0.03 -0.04 2.09 2.07 3h3pM1 GLU 106 HB3 0.02 0.04 0.03 -0.04 1.99 2.04 3h3pM1 VAL 107 H -0.23 0.10 0.16 -0.55 8.24 7.71 3h3pM1 VAL 107 HA -0.44 0.26 0.59 -0.75 4.13 3.78 3h3pM1 VAL 107 HB -0.73 -0.01 0.14 -0.04 2.12 1.48 3h3pM1 VAL 107 HG13 -0.17 -0.01 -0.15 -0.04 0.97 0.60 3h3pM1 VAL 107 HG23 -0.39 0.02 0.05 -0.04 0.95 0.59 3h3pM1 LYS 108 H -0.06 0.33 0.14 -0.55 8.42 8.27 3h3pM1 LYS 108 HA -0.01 0.07 0.46 -0.75 4.32 4.08 3h3pM1 LYS 108 HB2 0.03 -0.03 -0.35 -0.04 1.87 1.47 3h3pM1 LYS 108 HB3 0.00 -0.03 -0.08 -0.04 1.79 1.64 3h3pM1 LYS 108 HG2 -0.00 -0.01 -0.26 -0.04 1.46 1.15 3h3pM1 LYS 108 HG3 0.01 0.05 -0.18 -0.04 1.46 1.30 3h3pM1 LYS 108 HD2 0.02 -0.05 -0.12 -0.04 1.69 1.49 3h3pM1 LYS 108 HD3 0.00 -0.02 -0.14 -0.04 1.68 1.48 3h3pM1 LYS 108 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.87 3h3pM1 LYS 108 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 3h3pM1 LEU 109 H -0.02 0.27 0.11 -0.55 8.37 8.18 3h3pM1 LEU 109 HA -0.02 0.12 0.64 -0.75 4.35 4.33 3h3pM1 LEU 109 HB2 -0.04 0.04 -0.09 -0.04 1.64 1.50 3h3pM1 LEU 109 HB3 -0.03 -0.01 0.09 -0.04 1.64 1.66 3h3pM1 LEU 109 HG -0.02 0.01 -0.24 -0.04 1.64 1.35 3h3pM1 LEU 109 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.89 3h3pM1 LEU 109 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 3h3pM1 VAL 110 H -0.01 0.26 0.09 -0.55 8.24 8.03 3h3pM1 VAL 110 HA -0.01 0.22 0.84 -0.75 4.13 4.42 3h3pM1 VAL 110 HB -0.00 -0.01 -0.03 -0.04 2.12 2.04 3h3pM1 VAL 110 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.82 3h3pM1 VAL 110 HG23 -0.00 -0.01 -0.23 -0.04 0.95 0.67 3h3pM1 PRO 111 HA -0.00 0.19 0.44 -0.51 4.44 4.55 3h3pM1 PRO 111 HB2 -0.00 0.03 0.07 -0.04 2.28 2.34 3h3pM1 PRO 111 HB3 -0.00 0.04 0.02 -0.04 2.02 2.04 3h3pM1 PRO 111 HG2 -0.00 0.04 0.06 -0.04 2.03 2.09 3h3pM1 PRO 111 HG3 -0.00 0.06 0.03 -0.04 2.03 2.08 3h3pM1 PRO 111 HD2 -0.00 0.11 0.12 -0.04 3.68 3.86 3h3pM1 PRO 111 HD3 -0.00 0.15 0.22 -0.04 3.65 3.98