============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 45 1.040 12.368 -0.484 56.567 -99.200 -91.000 TRP6 45 1.020 13.328 -1.999 55.009 -99.200 -91.000 TRP 53 1.040 19.142 -3.639 61.602 -99.200 -91.000 TRP6 53 1.020 19.665 -1.955 60.056 -99.200 -91.000 TRP 59 1.040 21.571 2.307 65.412 -99.200 -91.000 TRP6 59 1.020 20.914 0.453 64.072 -99.200 -91.000 TYR 74 0.840 13.284 -4.285 73.915 -99.200 -91.000 TYR 89 0.840 18.946 -2.125 86.975 -99.200 -91.000 TYR 100 0.840 16.705 -9.061 102.080 -99.200 -91.000 TRP 107 1.040 18.775 -5.724 97.029 -99.200 -91.000 TRP6 107 1.020 17.893 -3.628 97.694 -99.200 -91.000 PHE 109 1.000 19.863 -11.684 104.340 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a1mC1 GLY 18 HA2 -0.00 -0.03 0.14 -0.51 4.01 3.61 3a1mC1 GLY 18 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.60 3a1mC1 ASN 19 H -0.00 0.14 0.07 -0.55 8.53 8.20 3a1mC1 ASN 19 HA -0.00 0.08 0.33 -0.75 4.76 4.42 3a1mC1 ASN 19 HB2 -0.00 -0.00 0.04 -0.04 2.88 2.87 3a1mC1 ASN 19 HB3 -0.00 -0.02 0.08 -0.04 2.79 2.81 3a1mC1 ASN 19 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 3a1mC1 ASN 19 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 3a1mC1 GLY 20 H -0.00 0.06 0.16 -0.55 8.43 8.10 3a1mC1 GLY 20 HA2 -0.00 0.08 0.41 -0.51 4.01 3.98 3a1mC1 GLY 20 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 3a1mC1 THR 21 H -0.00 0.09 0.15 -0.55 8.28 7.96 3a1mC1 THR 21 HA -0.00 0.04 0.64 -0.75 4.39 4.32 3a1mC1 THR 21 HB -0.00 0.01 0.12 -0.04 4.32 4.41 3a1mC1 THR 21 HG23 -0.00 0.01 0.09 -0.04 1.22 1.27 3a1mC1 ILE 22 H -0.00 0.14 0.14 -0.55 8.25 7.98 3a1mC1 ILE 22 HA -0.00 0.12 0.73 -0.75 4.18 4.28 3a1mC1 ILE 22 HB -0.00 -0.04 0.14 -0.04 1.89 1.94 3a1mC1 ILE 22 HG12 -0.00 0.04 -0.04 -0.04 1.49 1.44 3a1mC1 ILE 22 HG13 -0.00 0.06 -0.08 -0.04 1.21 1.14 3a1mC1 ILE 22 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 3a1mC1 ILE 22 HD13 -0.00 -0.01 0.00 -0.04 0.88 0.83 3a1mC1 LEU 23 H -0.00 0.26 0.09 -0.55 8.37 8.18 3a1mC1 LEU 23 HA -0.00 0.16 0.88 -0.75 4.35 4.64 3a1mC1 LEU 23 HB2 -0.00 0.02 -0.18 -0.04 1.64 1.44 3a1mC1 LEU 23 HB3 -0.00 0.00 0.07 -0.04 1.64 1.67 3a1mC1 LEU 23 HG -0.00 0.02 -0.25 -0.04 1.64 1.37 3a1mC1 LEU 23 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 3a1mC1 LEU 23 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.77 3a1mC1 VAL 24 H -0.00 0.22 0.08 -0.55 8.24 7.99 3a1mC1 VAL 24 HA -0.00 0.17 0.96 -0.75 4.13 4.51 3a1mC1 VAL 24 HB -0.00 0.02 0.12 -0.04 2.12 2.22 3a1mC1 VAL 24 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.71 3a1mC1 VAL 24 HG23 -0.00 0.00 -0.11 -0.04 0.95 0.79 3a1mC1 LYS 25 H -0.00 0.20 -0.00 -0.55 8.42 8.07 3a1mC1 LYS 25 HA -0.00 0.12 0.40 -0.75 4.32 4.09 3a1mC1 LYS 25 HB2 -0.00 0.00 0.16 -0.04 1.87 1.99 3a1mC1 LYS 25 HB3 -0.00 0.01 0.22 -0.04 1.79 1.98 3a1mC1 LYS 25 HG2 -0.00 0.01 -0.05 -0.04 1.46 1.38 3a1mC1 LYS 25 HG3 -0.00 0.00 -0.10 -0.04 1.46 1.32 3a1mC1 LYS 25 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 3a1mC1 LYS 25 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 3a1mC1 LYS 25 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 3a1mC1 LYS 25 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.95 3a1mC1 GLY 26 H -0.00 0.66 -0.18 -0.55 8.43 8.36 3a1mC1 GLY 26 HA2 -0.00 0.00 0.23 -0.51 4.01 3.73 3a1mC1 GLY 26 HA3 -0.00 0.06 0.60 -0.51 4.01 4.16 3a1mC1 ASN 27 H -0.00 0.09 0.11 -0.55 8.53 8.18 3a1mC1 ASN 27 HA -0.00 0.09 0.42 -0.75 4.76 4.51 3a1mC1 ASN 27 HB2 -0.00 -0.01 0.03 -0.04 2.88 2.86 3a1mC1 ASN 27 HB3 -0.00 0.05 0.02 -0.04 2.79 2.82 3a1mC1 ASN 27 HD21 -0.00 0.02 0.02 -0.04 7.03 7.02 3a1mC1 ASN 27 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 3a1mC1 VAL 28 H -0.00 0.21 0.19 -0.55 8.24 8.09 3a1mC1 VAL 28 HA -0.00 0.14 0.43 -0.75 4.13 3.94 3a1mC1 VAL 28 HB -0.00 0.07 -0.03 -0.04 2.12 2.12 3a1mC1 VAL 28 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.91 3a1mC1 VAL 28 HG23 -0.00 0.00 -0.06 -0.04 0.95 0.85 3a1mC1 THR 29 H -0.00 0.29 0.04 -0.55 8.28 8.06 3a1mC1 THR 29 HA -0.00 0.16 0.86 -0.75 4.39 4.65 3a1mC1 THR 29 HB -0.00 -0.00 0.08 -0.04 4.32 4.36 3a1mC1 THR 29 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 3a1mC1 ILE 30 H -0.00 0.27 0.10 -0.55 8.25 8.07 3a1mC1 ILE 30 HA -0.00 0.19 0.89 -0.75 4.18 4.51 3a1mC1 ILE 30 HB -0.00 -0.01 0.03 -0.04 1.89 1.87 3a1mC1 ILE 30 HG12 -0.00 0.09 -0.10 -0.04 1.49 1.43 3a1mC1 ILE 30 HG13 -0.00 -0.13 -0.49 -0.04 1.21 0.56 3a1mC1 ILE 30 HG23 -0.00 -0.00 -0.21 -0.04 0.93 0.68 3a1mC1 ILE 30 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.76 3a1mC1 ILE 31 H -0.00 0.26 0.07 -0.55 8.25 8.03 3a1mC1 ILE 31 HA -0.00 0.17 0.78 -0.75 4.18 4.37 3a1mC1 ILE 31 HB -0.00 -0.01 0.08 -0.04 1.89 1.91 3a1mC1 ILE 31 HG12 -0.00 0.06 -0.07 -0.04 1.49 1.44 3a1mC1 ILE 31 HG13 -0.00 -0.10 -0.41 -0.04 1.21 0.65 3a1mC1 ILE 31 HG23 -0.00 0.00 -0.15 -0.04 0.93 0.74 3a1mC1 ILE 31 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.78 3a1mC1 VAL 32 H -0.01 0.24 0.03 -0.55 8.24 7.95 3a1mC1 VAL 32 HA -0.01 0.15 0.92 -0.75 4.13 4.44 3a1mC1 VAL 32 HB -0.01 0.04 0.06 -0.04 2.12 2.17 3a1mC1 VAL 32 HG13 -0.01 -0.00 -0.31 -0.04 0.97 0.60 3a1mC1 VAL 32 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.76 3a1mC1 GLU 33 H -0.01 0.15 0.05 -0.55 8.60 8.25 3a1mC1 GLU 33 HA -0.01 0.12 0.37 -0.75 4.29 4.02 3a1mC1 GLU 33 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.11 3a1mC1 GLU 33 HB3 -0.00 0.02 0.05 -0.04 1.99 2.02 3a1mC1 GLU 33 HG2 -0.00 0.02 -0.05 -0.04 2.34 2.27 3a1mC1 GLU 33 HG3 -0.00 -0.00 -0.03 -0.04 2.34 2.27 3a1mC1 GLY 34 H -0.01 -0.03 -0.26 -0.55 8.43 7.59 3a1mC1 GLY 34 HA2 -0.01 0.18 0.66 -0.51 4.01 4.34 3a1mC1 GLY 34 HA3 -0.01 -0.04 0.32 -0.51 4.01 3.77 3a1mC1 ASN 35 H -0.01 0.09 0.12 -0.55 8.53 8.18 3a1mC1 ASN 35 HA -0.02 0.16 0.68 -0.75 4.76 4.83 3a1mC1 ASN 35 HB2 -0.01 -0.02 0.01 -0.04 2.88 2.81 3a1mC1 ASN 35 HB3 -0.02 0.04 -0.03 -0.04 2.79 2.74 3a1mC1 ASN 35 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 3a1mC1 ASN 35 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.70 3a1mC1 ALA 36 H -0.02 0.23 0.16 -0.55 8.40 8.22 3a1mC1 ALA 36 HA -0.02 0.17 0.87 -0.75 4.34 4.61 3a1mC1 ALA 36 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.36 3a1mC1 ASP 37 H -0.02 0.25 0.04 -0.55 8.40 8.13 3a1mC1 ASP 37 HA -0.03 0.00 0.89 -0.75 4.63 4.73 3a1mC1 ASP 37 HB2 -0.02 0.00 0.09 -0.04 2.71 2.74 3a1mC1 ASP 37 HB3 -0.02 0.00 -0.03 -0.04 2.70 2.61 3a1mC1 ILE 38 H -0.03 0.29 0.12 -0.55 8.25 8.08 3a1mC1 ILE 38 HA -0.02 0.22 0.98 -0.75 4.18 4.61 3a1mC1 ILE 38 HB -0.03 0.01 0.07 -0.04 1.89 1.90 3a1mC1 ILE 38 HG12 -0.02 0.08 -0.17 -0.04 1.49 1.34 3a1mC1 ILE 38 HG13 -0.02 -0.15 -0.42 -0.04 1.21 0.58 3a1mC1 ILE 38 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.69 3a1mC1 ILE 38 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.75 3a1mC1 THR 39 H -0.01 0.27 0.13 -0.55 8.28 8.12 3a1mC1 THR 39 HA -0.01 0.20 0.86 -0.75 4.39 4.69 3a1mC1 THR 39 HB -0.01 -0.01 0.07 -0.04 4.32 4.34 3a1mC1 THR 39 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.02 3a1mC1 VAL 40 H -0.01 0.28 0.07 -0.55 8.24 8.04 3a1mC1 VAL 40 HA -0.00 0.14 0.83 -0.75 4.13 4.34 3a1mC1 VAL 40 HB 0.00 0.04 0.06 -0.04 2.12 2.18 3a1mC1 VAL 40 HG13 0.00 0.01 -0.34 -0.04 0.97 0.59 3a1mC1 VAL 40 HG23 -0.00 -0.00 -0.15 -0.04 0.95 0.75 3a1mC1 LYS 41 H -0.00 0.14 0.06 -0.55 8.42 8.06 3a1mC1 LYS 41 HA 0.00 0.15 0.40 -0.75 4.32 4.12 3a1mC1 LYS 41 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.87 3a1mC1 LYS 41 HB3 0.00 0.03 0.06 -0.04 1.79 1.84 3a1mC1 LYS 41 HG2 -0.00 0.02 -0.06 -0.04 1.46 1.38 3a1mC1 LYS 41 HG3 -0.00 -0.02 -0.07 -0.04 1.46 1.32 3a1mC1 LYS 41 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.65 3a1mC1 LYS 41 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 3a1mC1 LYS 41 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.92 3a1mC1 LYS 41 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 3a1mC1 GLY 42 H 0.00 -0.05 -0.23 -0.55 8.43 7.61 3a1mC1 GLY 42 HA2 0.00 0.21 0.78 -0.51 4.01 4.49 3a1mC1 GLY 42 HA3 0.00 -0.04 0.34 -0.51 4.01 3.81 3a1mC1 ASP 43 H 0.00 0.09 0.11 -0.55 8.40 8.06 3a1mC1 ASP 43 HA 0.00 0.22 0.69 -0.75 4.63 4.79 3a1mC1 ASP 43 HB2 -0.00 -0.02 0.02 -0.04 2.71 2.66 3a1mC1 ASP 43 HB3 -0.00 0.04 0.00 -0.04 2.70 2.70 3a1mC1 ALA 44 H 0.01 0.25 0.16 -0.55 8.40 8.27 3a1mC1 ALA 44 HA 0.00 0.15 0.80 -0.75 4.34 4.54 3a1mC1 ALA 44 HB3 0.01 0.01 0.00 -0.04 1.41 1.40 3a1mC1 THR 45 H 0.00 0.30 0.13 -0.55 8.28 8.16 3a1mC1 THR 45 HA -0.01 0.00 0.70 -0.75 4.39 4.32 3a1mC1 THR 45 HB -0.01 0.00 0.03 -0.04 4.32 4.30 3a1mC1 THR 45 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.09 3a1mC1 THR 46 H -0.01 0.33 0.13 -0.55 8.28 8.18 3a1mC1 THR 46 HA 0.00 0.16 0.79 -0.75 4.39 4.59 3a1mC1 THR 46 HB 0.01 0.00 0.03 -0.04 4.32 4.31 3a1mC1 THR 46 HG23 0.01 0.01 -0.13 -0.04 1.22 1.06 3a1mC1 LEU 47 H -0.00 0.32 0.13 -0.55 8.37 8.27 3a1mC1 LEU 47 HA -0.01 0.17 0.76 -0.75 4.35 4.51 3a1mC1 LEU 47 HB2 -0.01 0.04 -0.06 -0.04 1.64 1.58 3a1mC1 LEU 47 HB3 -0.00 -0.02 0.05 -0.04 1.64 1.63 3a1mC1 LEU 47 HG -0.00 -0.06 -0.33 -0.04 1.64 1.20 3a1mC1 LEU 47 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.85 3a1mC1 LEU 47 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 3a1mC1 VAL 48 H -0.00 0.30 0.04 -0.55 8.24 8.03 3a1mC1 VAL 48 HA 0.00 0.11 0.78 -0.75 4.13 4.27 3a1mC1 VAL 48 HB 0.00 0.04 0.02 -0.04 2.12 2.14 3a1mC1 VAL 48 HG13 0.00 0.01 -0.32 -0.04 0.97 0.63 3a1mC1 VAL 48 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 3a1mC1 GLU 49 H 0.00 0.14 0.05 -0.55 8.60 8.24 3a1mC1 GLU 49 HA 0.00 0.17 0.68 -0.75 4.29 4.39 3a1mC1 GLU 49 HB2 0.00 -0.02 0.06 -0.04 2.09 2.09 3a1mC1 GLU 49 HB3 0.00 0.03 0.06 -0.04 1.99 2.04 3a1mC1 GLU 49 HG2 -0.00 0.04 -0.06 -0.04 2.34 2.28 3a1mC1 GLU 49 HG3 -0.00 -0.06 -0.08 -0.04 2.34 2.16 3a1mC1 GLY 50 H 0.00 -0.02 -0.18 -0.55 8.43 7.69 3a1mC1 GLY 50 HA2 0.00 0.23 0.84 -0.51 4.01 4.58 3a1mC1 GLY 50 HA3 0.00 -0.04 0.36 -0.51 4.01 3.82 3a1mC1 ASN 51 H 0.00 0.10 0.12 -0.55 8.53 8.20 3a1mC1 ASN 51 HA -0.00 0.18 0.63 -0.75 4.76 4.81 3a1mC1 ASN 51 HB2 -0.00 -0.03 0.03 -0.04 2.88 2.84 3a1mC1 ASN 51 HB3 -0.00 0.05 -0.06 -0.04 2.79 2.73 3a1mC1 ASN 51 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 3a1mC1 ASN 51 HD22 -0.00 -0.00 0.00 -0.04 7.74 7.70 3a1mC1 GLN 52 H -0.00 0.23 0.16 -0.55 8.47 8.31 3a1mC1 GLN 52 HA 0.01 0.18 0.88 -0.75 4.36 4.68 3a1mC1 GLN 52 HB2 0.01 0.02 -0.10 -0.04 2.15 2.04 3a1mC1 GLN 52 HB3 0.02 0.00 0.06 -0.04 2.02 2.06 3a1mC1 GLN 52 HG2 0.03 -0.01 -0.26 -0.04 2.40 2.12 3a1mC1 GLN 52 HG3 0.02 0.02 -0.02 -0.04 2.39 2.37 3a1mC1 GLN 52 HE21 0.02 -0.00 -0.07 -0.04 6.97 6.88 3a1mC1 GLN 52 HE22 0.02 0.00 -0.08 -0.04 7.69 7.59 3a1mC1 THR 53 H 0.01 0.30 0.10 -0.55 8.28 8.14 3a1mC1 THR 53 HA 0.00 0.16 0.83 -0.75 4.39 4.63 3a1mC1 THR 53 HB 0.00 -0.01 0.06 -0.04 4.32 4.34 3a1mC1 THR 53 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.07 3a1mC1 ASN 54 H 0.02 0.27 0.12 -0.55 8.53 8.39 3a1mC1 ASN 54 HA 0.03 0.16 0.82 -0.75 4.76 5.01 3a1mC1 ASN 54 HB2 0.07 -0.00 0.09 -0.04 2.88 2.99 3a1mC1 ASN 54 HB3 0.06 0.04 -0.05 -0.04 2.79 2.80 3a1mC1 ASN 54 HD21 0.09 0.01 -0.11 -0.04 7.03 6.98 3a1mC1 ASN 54 HD22 0.11 0.02 -0.07 -0.04 7.74 7.75 3a1mC1 THR 55 H 0.02 0.26 0.16 -0.55 8.28 8.17 3a1mC1 THR 55 HA 0.02 0.18 0.82 -0.75 4.39 4.65 3a1mC1 THR 55 HB 0.01 -0.01 0.06 -0.04 4.32 4.34 3a1mC1 THR 55 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 3a1mC1 VAL 56 H 0.02 0.34 0.09 -0.55 8.24 8.14 3a1mC1 VAL 56 HA 0.00 0.12 0.77 -0.75 4.13 4.27 3a1mC1 VAL 56 HB 0.03 0.03 -0.04 -0.04 2.12 2.10 3a1mC1 VAL 56 HG13 0.00 0.02 -0.43 -0.04 0.97 0.52 3a1mC1 VAL 56 HG23 0.02 -0.01 -0.24 -0.04 0.95 0.67 3a1mC1 ASN 57 H 0.00 0.13 0.08 -0.55 8.53 8.19 3a1mC1 ASN 57 HA 0.01 0.19 0.77 -0.75 4.76 4.98 3a1mC1 ASN 57 HB2 0.00 -0.02 0.08 -0.04 2.88 2.90 3a1mC1 ASN 57 HB3 0.00 0.03 0.10 -0.04 2.79 2.88 3a1mC1 ASN 57 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 3a1mC1 ASN 57 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 3a1mC1 GLY 58 H 0.00 -0.04 -0.13 -0.55 8.43 7.71 3a1mC1 GLY 58 HA2 0.01 0.22 0.82 -0.51 4.01 4.54 3a1mC1 GLY 58 HA3 0.00 -0.04 0.38 -0.51 4.01 3.84 3a1mC1 ASN 59 H 0.00 0.13 0.14 -0.55 8.53 8.25 3a1mC1 ASN 59 HA 0.02 0.21 0.73 -0.75 4.76 4.97 3a1mC1 ASN 59 HB2 0.01 -0.03 -0.02 -0.04 2.88 2.80 3a1mC1 ASN 59 HB3 0.02 0.05 -0.04 -0.04 2.79 2.78 3a1mC1 ASN 59 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 3a1mC1 ASN 59 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 3a1mC1 LEU 60 H 0.04 0.24 0.16 -0.55 8.37 8.26 3a1mC1 LEU 60 HA -0.02 0.14 0.80 -0.75 4.35 4.52 3a1mC1 LEU 60 HB2 0.06 0.03 -0.05 -0.04 1.64 1.64 3a1mC1 LEU 60 HB3 0.11 0.02 0.11 -0.04 1.64 1.83 3a1mC1 LEU 60 HG 0.19 -0.04 -0.40 -0.04 1.64 1.35 3a1mC1 LEU 60 HD13 -0.18 -0.01 -0.02 -0.04 0.93 0.68 3a1mC1 LEU 60 HD23 0.36 0.01 -0.07 -0.04 0.89 1.14 3a1mC1 SER 61 H -0.09 0.26 0.13 -0.55 8.46 8.21 3a1mC1 SER 61 HA 0.09 0.00 0.90 -0.75 4.49 4.73 3a1mC1 SER 61 HB2 0.01 0.00 -0.12 -0.04 3.95 3.80 3a1mC1 SER 61 HB3 -0.04 0.00 0.05 -0.04 3.93 3.91 3a1mC1 TRP 62 H 0.27 0.29 0.12 -0.55 7.97 8.10 3a1mC1 TRP 62 HA 0.04 0.23 0.97 -0.75 4.62 5.11 3a1mC1 TRP 62 HB2 0.08 -0.00 0.07 -0.04 3.23 3.34 3a1mC1 TRP 62 HB3 0.07 0.04 -0.09 -0.04 3.23 3.20 3a1mC1 TRP 62 HD1 0.10 -0.02 -0.18 -0.04 7.22 7.08 3a1mC1 TRP 62 HE1 0.10 -0.00 -0.08 -0.04 10.20 10.18 3a1mC1 TRP 62 HE3 0.03 0.01 -0.05 -0.04 7.59 7.54 3a1mC1 TRP 62 HZ2 0.05 -0.01 -0.04 -0.04 7.44 7.40 3a1mC1 TRP 62 HZ3 -0.01 0.01 -0.01 -0.04 7.13 7.09 3a1mC1 TRP 62 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.11 3a1mC1 LYS 63 H 0.19 0.25 0.07 -0.55 8.42 8.38 3a1mC1 LYS 63 HA 0.14 0.22 0.90 -0.75 4.32 4.84 3a1mC1 LYS 63 HB2 0.06 -0.02 0.12 -0.04 1.87 1.99 3a1mC1 LYS 63 HB3 0.07 0.03 -0.02 -0.04 1.79 1.83 3a1mC1 LYS 63 HG2 0.07 0.06 -0.04 -0.04 1.46 1.50 3a1mC1 LYS 63 HG3 0.08 -0.08 -0.49 -0.04 1.46 0.93 3a1mC1 LYS 63 HD2 0.03 0.01 -0.04 -0.04 1.69 1.65 3a1mC1 LYS 63 HD3 0.03 0.02 -0.06 -0.04 1.68 1.62 3a1mC1 LYS 63 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 3a1mC1 LYS 63 HE3 0.00 0.00 -0.09 -0.04 2.99 2.87 3a1mC1 VAL 64 H 0.12 0.33 0.01 -0.55 8.24 8.15 3a1mC1 VAL 64 HA 0.12 0.17 0.92 -0.75 4.13 4.58 3a1mC1 VAL 64 HB 0.07 0.04 -0.02 -0.04 2.12 2.18 3a1mC1 VAL 64 HG13 0.03 0.02 -0.32 -0.04 0.97 0.66 3a1mC1 VAL 64 HG23 0.18 -0.01 -0.21 -0.04 0.95 0.87 3a1mC1 ALA 65 H 0.05 0.13 0.11 -0.55 8.40 8.15 3a1mC1 ALA 65 HA 0.04 0.09 0.32 -0.75 4.34 4.04 3a1mC1 ALA 65 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 3a1mC1 GLY 66 H 0.03 -0.07 -0.22 -0.55 8.43 7.62 3a1mC1 GLY 66 HA2 0.01 0.12 0.38 -0.51 4.01 4.01 3a1mC1 GLY 66 HA3 0.01 -0.05 0.30 -0.51 4.01 3.75 3a1mC1 THR 67 H -0.01 0.07 0.12 -0.55 8.28 7.92 3a1mC1 THR 67 HA -0.01 0.18 0.44 -0.75 4.39 4.24 3a1mC1 THR 67 HB -0.02 0.08 -0.02 -0.04 4.32 4.32 3a1mC1 THR 67 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.16 3a1mC1 VAL 68 H -0.01 0.22 0.16 -0.55 8.24 8.06 3a1mC1 VAL 68 HA -0.10 0.13 0.64 -0.75 4.13 4.04 3a1mC1 VAL 68 HB 0.04 -0.00 0.10 -0.04 2.12 2.21 3a1mC1 VAL 68 HG13 0.06 -0.01 -0.17 -0.04 0.97 0.81 3a1mC1 VAL 68 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.79 3a1mC1 ASP 69 H -0.19 0.29 0.08 -0.55 8.40 8.03 3a1mC1 ASP 69 HA 0.03 0.19 0.84 -0.75 4.63 4.93 3a1mC1 ASP 69 HB2 -0.03 0.02 -0.12 -0.04 2.71 2.53 3a1mC1 ASP 69 HB3 -0.08 -0.01 0.02 -0.04 2.70 2.58 3a1mC1 TRP 70 H 0.24 0.28 0.11 -0.55 7.97 8.05 3a1mC1 TRP 70 HA 0.03 0.17 0.78 -0.75 4.62 4.85 3a1mC1 TRP 70 HB2 0.07 0.00 0.10 -0.04 3.23 3.36 3a1mC1 TRP 70 HB3 0.27 0.01 -0.08 -0.04 3.23 3.38 3a1mC1 TRP 70 HD1 -0.03 -0.01 -0.23 -0.04 7.22 6.91 3a1mC1 TRP 70 HE1 -0.07 -0.01 -0.10 -0.04 10.20 9.98 3a1mC1 TRP 70 HE3 0.12 -0.00 -0.04 -0.04 7.59 7.62 3a1mC1 TRP 70 HZ2 -0.21 -0.01 -0.04 -0.04 7.44 7.14 3a1mC1 TRP 70 HZ3 -0.18 0.00 -0.01 -0.04 7.13 6.90 3a1mC1 TRP 70 HH2 -0.14 -0.01 -0.02 -0.04 7.19 6.99 3a1mC1 ASP 71 H 0.12 0.24 0.00 -0.55 8.40 8.22 3a1mC1 ASP 71 HA 0.13 0.16 0.78 -0.75 4.63 4.95 3a1mC1 ASP 71 HB2 0.05 0.02 -0.10 -0.04 2.71 2.64 3a1mC1 ASP 71 HB3 0.04 -0.01 0.11 -0.04 2.70 2.80 3a1mC1 VAL 72 H 0.16 0.29 0.02 -0.55 8.24 8.16 3a1mC1 VAL 72 HA 0.15 0.10 0.76 -0.75 4.13 4.39 3a1mC1 VAL 72 HB 0.25 0.06 0.05 -0.04 2.12 2.44 3a1mC1 VAL 72 HG13 0.14 0.01 -0.18 -0.04 0.97 0.89 3a1mC1 VAL 72 HG23 0.46 -0.02 -0.23 -0.04 0.95 1.13 3a1mC1 GLY 73 H 0.07 0.14 0.16 -0.55 8.43 8.25 3a1mC1 GLY 73 HA2 0.05 0.09 0.40 -0.51 4.01 4.03 3a1mC1 GLY 73 HA3 0.04 0.01 0.28 -0.51 4.01 3.82 3a1mC1 GLY 74 H 0.05 -0.04 -0.14 -0.55 8.43 7.76 3a1mC1 GLY 74 HA2 0.04 0.25 0.84 -0.51 4.01 4.62 3a1mC1 GLY 74 HA3 0.03 -0.03 0.32 -0.51 4.01 3.83 3a1mC1 ASP 75 H 0.03 0.08 0.10 -0.55 8.40 8.07 3a1mC1 ASP 75 HA 0.08 0.08 0.54 -0.75 4.63 4.57 3a1mC1 ASP 75 HB2 0.02 -0.03 0.09 -0.04 2.71 2.76 3a1mC1 ASP 75 HB3 0.05 0.04 -0.07 -0.04 2.70 2.68 3a1mC1 TRP 76 H 0.21 0.20 0.18 -0.55 7.97 8.02 3a1mC1 TRP 76 HA -0.06 0.15 0.85 -0.75 4.62 4.80 3a1mC1 TRP 76 HB2 -0.09 0.05 0.06 -0.04 3.23 3.21 3a1mC1 TRP 76 HB3 -0.09 -0.01 0.14 -0.04 3.23 3.24 3a1mC1 TRP 76 HD1 -0.11 -0.11 -0.65 -0.04 7.22 6.31 3a1mC1 TRP 76 HE1 -0.20 -0.02 -0.15 -0.04 10.20 9.80 3a1mC1 TRP 76 HE3 -0.19 0.01 -0.04 -0.04 7.59 7.33 3a1mC1 TRP 76 HZ2 -0.60 -0.00 -0.05 -0.04 7.44 6.75 3a1mC1 TRP 76 HZ3 -0.74 -0.04 -0.06 -0.04 7.13 6.26 3a1mC1 TRP 76 HH2 -2.67 -0.01 -0.04 -0.04 7.19 4.43 3a1mC1 THR 77 H -0.11 0.28 0.09 -0.55 8.28 8.00 3a1mC1 THR 77 HA 0.15 0.00 0.98 -0.75 4.39 4.76 3a1mC1 THR 77 HB 0.03 0.00 -0.05 -0.04 4.32 4.26 3a1mC1 THR 77 HG23 0.03 0.01 -0.14 -0.04 1.22 1.09 3a1mC1 GLU 78 H 0.12 0.33 0.16 -0.55 8.60 8.67 3a1mC1 GLU 78 HA 0.04 0.17 0.68 -0.75 4.29 4.43 3a1mC1 GLU 78 HB2 0.13 0.04 0.01 -0.04 2.09 2.22 3a1mC1 GLU 78 HB3 0.31 0.06 -0.15 -0.04 1.99 2.17 3a1mC1 GLU 78 HG2 0.20 -0.05 -0.09 -0.04 2.34 2.36 3a1mC1 GLU 78 HG3 0.09 0.01 -0.18 -0.04 2.34 2.22 3a1mC1 LYS 79 H 0.03 0.30 0.17 -0.55 8.42 8.37 3a1mC1 LYS 79 HA 0.03 0.16 0.83 -0.75 4.32 4.59 3a1mC1 LYS 79 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 3a1mC1 LYS 79 HB3 0.01 0.05 -0.06 -0.04 1.79 1.75 3a1mC1 LYS 79 HG2 0.02 0.07 0.05 -0.04 1.46 1.55 3a1mC1 LYS 79 HG3 0.02 -0.07 -0.35 -0.04 1.46 1.02 3a1mC1 LYS 79 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 3a1mC1 LYS 79 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 3a1mC1 LYS 79 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 3a1mC1 LYS 79 HE3 0.01 0.02 -0.04 -0.04 2.99 2.93 3a1mC1 MET 80 H 0.02 0.33 0.16 -0.55 8.47 8.43 3a1mC1 MET 80 HA 0.02 0.13 0.61 -0.75 4.52 4.53 3a1mC1 MET 80 HB2 0.03 -0.02 0.15 -0.04 2.15 2.27 3a1mC1 MET 80 HB3 0.04 0.06 -0.26 -0.04 2.03 1.82 3a1mC1 MET 80 HG2 0.02 -0.05 -0.45 -0.04 2.63 2.11 3a1mC1 MET 80 HG3 0.03 0.11 -0.14 -0.04 2.56 2.51 3a1mC1 MET 80 HE3 0.05 -0.01 -0.37 -0.04 2.10 1.72 3a1mC1 ALA 81 H 0.02 0.14 0.18 -0.55 8.40 8.20 3a1mC1 ALA 81 HA 0.01 0.09 0.34 -0.75 4.34 4.02 3a1mC1 ALA 81 HB3 0.01 0.00 0.09 -0.04 1.41 1.48 3a1mC1 SER 82 H 0.02 0.15 0.06 -0.55 8.46 8.14 3a1mC1 SER 82 HA 0.01 0.14 0.23 -0.75 4.49 4.12 3a1mC1 SER 82 HB2 0.01 0.01 0.10 -0.04 3.95 4.02 3a1mC1 SER 82 HB3 0.01 0.12 -0.03 -0.04 3.93 3.99 3a1mC1 MET 83 H 0.00 0.28 0.11 -0.55 8.47 8.32 3a1mC1 MET 83 HA 0.02 0.15 0.86 -0.75 4.52 4.79 3a1mC1 MET 83 HB2 0.01 0.01 -0.12 -0.04 2.15 2.00 3a1mC1 MET 83 HB3 -0.00 0.00 0.02 -0.04 2.03 2.01 3a1mC1 MET 83 HG2 -0.01 0.01 -0.12 -0.04 2.63 2.47 3a1mC1 MET 83 HG3 -0.00 -0.04 -0.42 -0.04 2.56 2.05 3a1mC1 MET 83 HE3 0.00 -0.00 -0.08 -0.04 2.10 1.98 3a1mC1 SER 84 H 0.02 0.27 0.03 -0.55 8.46 8.23 3a1mC1 SER 84 HA -0.00 0.18 0.73 -0.75 4.49 4.64 3a1mC1 SER 84 HB2 0.01 0.05 -0.05 -0.04 3.95 3.92 3a1mC1 SER 84 HB3 0.02 -0.01 0.09 -0.04 3.93 3.99 3a1mC1 SER 85 H -0.01 0.27 -0.04 -0.55 8.46 8.14 3a1mC1 SER 85 HA 0.07 0.16 0.81 -0.75 4.49 4.78 3a1mC1 SER 85 HB2 0.06 -0.03 -0.12 -0.04 3.95 3.82 3a1mC1 SER 85 HB3 0.05 0.01 0.12 -0.04 3.93 4.06 3a1mC1 ILE 86 H 0.08 0.24 0.04 -0.55 8.25 8.07 3a1mC1 ILE 86 HA 0.08 0.20 0.99 -0.75 4.18 4.69 3a1mC1 ILE 86 HB 0.04 -0.02 0.04 -0.04 1.89 1.92 3a1mC1 ILE 86 HG12 -0.00 0.10 -0.15 -0.04 1.49 1.40 3a1mC1 ILE 86 HG13 0.02 -0.22 -0.63 -0.04 1.21 0.34 3a1mC1 ILE 86 HG23 0.03 0.02 -0.17 -0.04 0.93 0.77 3a1mC1 ILE 86 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 3a1mC1 SER 87 H 0.20 0.22 0.08 -0.55 8.46 8.41 3a1mC1 SER 87 HA 0.06 0.10 0.78 -0.75 4.49 4.68 3a1mC1 SER 87 HB2 0.03 -0.09 -0.09 -0.04 3.95 3.75 3a1mC1 SER 87 HB3 0.05 -0.03 -0.07 -0.04 3.93 3.85 3a1mC1 SER 88 H 0.03 0.13 0.13 -0.55 8.46 8.21 3a1mC1 SER 88 HA 0.03 0.08 0.49 -0.75 4.49 4.34 3a1mC1 SER 88 HB2 0.02 -0.08 0.13 -0.04 3.95 3.98 3a1mC1 SER 88 HB3 0.02 0.02 -0.02 -0.04 3.93 3.91 3a1mC1 GLY 89 H 0.03 -0.06 -0.19 -0.55 8.43 7.66 3a1mC1 GLY 89 HA2 0.02 0.20 0.65 -0.51 4.01 4.37 3a1mC1 GLY 89 HA3 0.01 -0.07 0.33 -0.51 4.01 3.78 3a1mC1 GLN 90 H 0.01 0.08 0.12 -0.55 8.47 8.13 3a1mC1 GLN 90 HA 0.05 0.08 0.22 -0.75 4.36 3.96 3a1mC1 GLN 90 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.15 3a1mC1 GLN 90 HB3 0.01 0.04 -0.07 -0.04 2.02 1.97 3a1mC1 GLN 90 HG2 0.01 0.04 0.01 -0.04 2.40 2.42 3a1mC1 GLN 90 HG3 0.02 0.03 -0.01 -0.04 2.39 2.39 3a1mC1 GLN 90 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 3a1mC1 GLN 90 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 3a1mC1 TYR 91 H 0.13 0.24 0.15 -0.55 8.29 8.25 3a1mC1 TYR 91 HA -0.02 0.15 0.89 -0.75 4.56 4.82 3a1mC1 TYR 91 HB2 -0.01 0.06 -0.03 -0.04 3.06 3.04 3a1mC1 TYR 91 HB3 -0.02 -0.00 0.13 -0.04 2.98 3.05 3a1mC1 TYR 91 HD2 -0.03 -0.06 -0.25 -0.04 7.15 6.77 3a1mC1 TYR 91 HE2 -0.05 -0.05 -0.21 -0.04 6.85 6.50 3a1mC1 THR 92 H -0.16 0.24 0.11 -0.55 8.28 7.92 3a1mC1 THR 92 HA 0.06 0.20 0.99 -0.75 4.39 4.89 3a1mC1 THR 92 HB -0.05 -0.01 0.03 -0.04 4.32 4.24 3a1mC1 THR 92 HG23 -0.01 0.00 -0.20 -0.04 1.22 0.97 3a1mC1 ILE 93 H 0.03 0.29 0.17 -0.55 8.25 8.19 3a1mC1 ILE 93 HA -0.03 0.16 0.89 -0.75 4.18 4.45 3a1mC1 ILE 93 HB 0.01 -0.00 0.06 -0.04 1.89 1.92 3a1mC1 ILE 93 HG12 0.03 0.04 -0.02 -0.04 1.49 1.49 3a1mC1 ILE 93 HG13 0.20 -0.06 -0.41 -0.04 1.21 0.90 3a1mC1 ILE 93 HG23 -0.04 -0.01 -0.21 -0.04 0.93 0.63 3a1mC1 ILE 93 HD13 0.06 0.00 -0.07 -0.04 0.88 0.83 3a1mC1 ASP 94 H -0.05 0.29 0.18 -0.55 8.40 8.27 3a1mC1 ASP 94 HA -0.04 0.19 0.56 -0.75 4.63 4.59 3a1mC1 ASP 94 HB2 -0.03 0.00 -0.19 -0.04 2.71 2.45 3a1mC1 ASP 94 HB3 -0.03 -0.01 -0.10 -0.04 2.70 2.52 3a1mC1 GLY 95 H -0.03 0.39 0.16 -0.55 8.43 8.40 3a1mC1 GLY 95 HA2 -0.03 0.10 0.66 -0.51 4.01 4.23 3a1mC1 GLY 95 HA3 -0.04 0.09 0.09 -0.51 4.01 3.65 3a1mC1 SER 96 H -0.02 0.14 0.15 -0.55 8.46 8.19 3a1mC1 SER 96 HA -0.02 0.14 0.67 -0.75 4.49 4.53 3a1mC1 SER 96 HB2 -0.01 0.03 0.08 -0.04 3.95 4.00 3a1mC1 SER 96 HB3 -0.01 0.00 0.13 -0.04 3.93 4.01 3a1mC1 ARG 97 H -0.02 0.18 -0.01 -0.55 8.46 8.06 3a1mC1 ARG 97 HA -0.03 0.22 0.41 -0.75 4.34 4.19 3a1mC1 ARG 97 HB2 -0.02 -0.05 -0.08 -0.04 1.90 1.71 3a1mC1 ARG 97 HB3 -0.02 0.01 -0.13 -0.04 1.80 1.61 3a1mC1 ARG 97 HG2 -0.01 0.13 -0.03 -0.04 1.67 1.72 3a1mC1 ARG 97 HG3 -0.01 -0.09 -0.38 -0.04 1.67 1.14 3a1mC1 ARG 97 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.11 3a1mC1 ARG 97 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.06 3a1mC1 ILE 98 H -0.04 0.31 0.01 -0.55 8.25 7.97 3a1mC1 ILE 98 HA -0.05 0.12 0.67 -0.75 4.18 4.17 3a1mC1 ILE 98 HB -0.10 0.08 0.06 -0.04 1.89 1.89 3a1mC1 ILE 98 HG12 -0.06 0.02 -0.34 -0.04 1.49 1.06 3a1mC1 ILE 98 HG13 -0.05 -0.10 -0.56 -0.04 1.21 0.46 3a1mC1 ILE 98 HG23 -0.09 0.00 -0.17 -0.04 0.93 0.63 3a1mC1 ILE 98 HD13 -0.08 -0.01 -0.09 -0.04 0.88 0.66 3a1mC1 ASP 99 H -0.04 0.20 0.09 -0.55 8.40 8.10 3a1mC1 ASP 99 HA -0.03 0.00 0.64 -0.75 4.63 4.48 3a1mC1 ASP 99 HB2 -0.02 0.00 -0.15 -0.04 2.71 2.49 3a1mC1 ASP 99 HB3 -0.02 0.00 0.07 -0.04 2.70 2.70 3a1mC1 ILE 100 H -0.03 0.93 0.08 -0.55 8.25 8.68 3a1mC1 ILE 100 HA -0.03 0.13 0.91 -0.75 4.18 4.44 3a1mC1 ILE 100 HB -0.02 0.07 0.08 -0.04 1.89 1.97 3a1mC1 ILE 100 HG12 -0.06 -0.04 -0.60 -0.04 1.49 0.76 3a1mC1 ILE 100 HG13 -0.08 0.09 -0.19 -0.04 1.21 0.99 3a1mC1 ILE 100 HG23 -0.03 0.00 -0.06 -0.04 0.93 0.80 3a1mC1 ILE 100 HD13 -0.07 0.01 -0.09 -0.04 0.88 0.69 3a1mC1 GLY 101 H -0.01 0.17 0.10 -0.55 8.43 8.14 3a1mC1 GLY 101 HA2 -0.01 0.04 0.34 -0.51 4.01 3.88 3a1mC1 GLY 101 HA3 -0.00 0.10 0.46 -0.51 4.01 4.06 3a1mC1 SER 102 H -0.01 0.07 -0.21 -0.55 8.46 7.77 3a1mC1 SER 102 HA -0.01 -0.03 0.17 -0.75 4.49 3.87 3a1mC1 SER 102 HB2 -0.00 0.13 -0.14 -0.04 3.95 3.89 3a1mC1 SER 102 HB3 -0.00 0.00 0.10 -0.04 3.93 3.99 3a1mC1 VAL 103 H -0.00 0.48 -0.79 -0.55 8.24 7.39 3a1mC1 VAL 103 HA 0.00 0.17 1.05 -0.75 4.13 4.60 3a1mC1 VAL 103 HB 0.01 0.02 0.06 -0.04 2.12 2.18 3a1mC1 VAL 103 HG13 0.02 0.07 0.01 -0.04 0.97 1.03 3a1mC1 VAL 103 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.79 3a1mC1 GLU 104 H 0.00 0.08 0.14 -0.55 8.60 8.28 3a1mC1 GLU 104 HA -0.03 0.41 0.77 -0.75 4.29 4.68 3a1mC1 GLU 104 HB2 -0.01 -0.02 -0.08 -0.04 2.09 1.94 3a1mC1 GLU 104 HB3 -0.01 -0.05 0.18 -0.04 1.99 2.07 3a1mC1 GLU 104 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 3a1mC1 GLU 104 HG3 -0.02 0.05 -0.22 -0.04 2.34 2.10 3a1mC1 GLY 105 H 0.01 0.04 0.17 -0.55 8.43 8.10 3a1mC1 GLY 105 HA2 0.03 0.14 0.75 -0.51 4.01 4.42 3a1mC1 GLY 105 HA3 0.02 -0.01 0.35 -0.51 4.01 3.87 3a1mC1 TYR 106 H 0.26 0.27 0.20 -0.55 8.29 8.46 3a1mC1 TYR 106 HA -0.02 0.13 0.75 -0.75 4.56 4.66 3a1mC1 TYR 106 HB2 -0.01 0.00 0.01 -0.04 3.06 3.02 3a1mC1 TYR 106 HB3 -0.01 0.03 -0.24 -0.04 2.98 2.72 3a1mC1 TYR 106 HD2 -0.01 -0.04 -0.01 -0.04 7.15 7.05 3a1mC1 TYR 106 HE2 0.00 -0.02 -0.09 -0.04 6.85 6.70 3a1mC1 ILE 107 H -0.17 0.12 0.08 -0.55 8.25 7.72 3a1mC1 ILE 107 HA -0.16 0.26 0.97 -0.75 4.18 4.50 3a1mC1 ILE 107 HB -0.23 0.13 -0.03 -0.04 1.89 1.72 3a1mC1 ILE 107 HG12 -0.08 -0.08 0.09 -0.04 1.49 1.38 3a1mC1 ILE 107 HG13 0.07 0.05 -0.16 -0.04 1.21 1.13 3a1mC1 ILE 107 HG23 -0.23 -0.02 -0.13 -0.04 0.93 0.51 3a1mC1 ILE 107 HD13 0.05 -0.01 -0.07 -0.04 0.88 0.81 3a1mC1 PRO 108 HA -0.15 0.04 0.63 -0.51 4.44 4.45 3a1mC1 PRO 108 HB2 0.07 0.10 0.00 -0.04 2.28 2.42 3a1mC1 PRO 108 HB3 0.08 -0.01 0.10 -0.04 2.02 2.15 3a1mC1 PRO 108 HG2 0.11 0.07 0.05 -0.04 2.03 2.21 3a1mC1 PRO 108 HG3 0.07 0.03 0.08 -0.04 2.03 2.16 3a1mC1 PRO 108 HD2 -0.09 0.05 0.25 -0.04 3.68 3.86 3a1mC1 PRO 108 HD3 0.02 0.24 0.18 -0.04 3.65 4.05 3a1mC1 GLU 109 H -0.01 0.04 0.11 -0.55 8.60 8.20 3a1mC1 GLU 109 HA -0.10 -0.01 0.33 -0.75 4.29 3.75 3a1mC1 GLU 109 HB2 -0.04 -0.06 0.13 -0.04 2.09 2.08 3a1mC1 GLU 109 HB3 -0.12 0.11 -0.11 -0.04 1.99 1.84 3a1mC1 GLU 109 HG2 -0.06 -0.02 0.06 -0.04 2.34 2.28 3a1mC1 GLU 109 HG3 -0.09 0.01 0.02 -0.04 2.34 2.24 3a1mC1 ALA 110 H -0.60 0.03 0.11 -0.55 8.40 7.40 3a1mC1 ALA 110 HA -1.06 0.17 0.65 -0.75 4.34 3.34 3a1mC1 ALA 110 HB3 -1.96 -0.00 0.06 -0.04 1.41 -0.53 3a1mC1 PRO 111 HA -0.24 0.01 0.32 -0.51 4.44 4.03 3a1mC1 PRO 111 HB2 -0.33 -0.04 -0.02 -0.04 2.28 1.85 3a1mC1 PRO 111 HB3 -0.15 0.04 0.05 -0.04 2.02 1.92 3a1mC1 PRO 111 HG2 -0.91 0.04 0.06 -0.04 2.03 1.18 3a1mC1 PRO 111 HG3 -0.31 0.05 0.09 -0.04 2.03 1.82 3a1mC1 PRO 111 HD2 -1.92 0.07 0.15 -0.04 3.68 1.94 3a1mC1 PRO 111 HD3 -0.51 0.13 0.22 -0.04 3.65 3.44 3a1mC1 ARG 112 H -0.11 0.09 0.16 -0.55 8.46 8.05 3a1mC1 ARG 112 HA -0.08 0.05 0.60 -0.75 4.34 4.15 3a1mC1 ARG 112 HB2 -0.04 0.02 0.08 -0.04 1.90 1.92 3a1mC1 ARG 112 HB3 -0.06 0.02 0.15 -0.04 1.80 1.87 3a1mC1 ARG 112 HG2 -0.03 0.00 0.21 -0.04 1.67 1.81 3a1mC1 ARG 112 HG3 -0.01 0.02 0.12 -0.04 1.67 1.76 3a1mC1 ARG 112 HD2 -0.01 -0.01 0.05 -0.04 3.22 3.21 3a1mC1 ARG 112 HD3 -0.02 0.01 0.04 -0.04 3.22 3.21 3a1mC1 ASP 113 H 0.00 0.17 0.09 -0.55 8.40 8.11 3a1mC1 ASP 113 HA 0.05 0.19 0.80 -0.75 4.63 4.92 3a1mC1 ASP 113 HB2 0.26 0.30 -0.07 -0.04 2.71 3.16 3a1mC1 ASP 113 HB3 0.13 -1.05 0.31 -0.04 2.70 2.05 3a1mC1 GLY 114 H 0.06 -0.37 0.25 -0.55 8.43 7.82 3a1mC1 GLY 114 HA2 0.00 0.14 0.45 -0.51 4.01 4.10 3a1mC1 GLY 114 HA3 0.01 0.04 0.34 -0.51 4.01 3.88 3a1mC1 GLN 115 H 0.02 -0.32 0.20 -0.55 8.47 7.83 3a1mC1 GLN 115 HA -0.09 0.13 0.71 -0.75 4.36 4.36 3a1mC1 GLN 115 HB2 -0.05 0.02 0.07 -0.04 2.15 2.15 3a1mC1 GLN 115 HB3 -0.33 0.00 0.09 -0.04 2.02 1.74 3a1mC1 GLN 115 HG2 -0.67 -0.02 -0.09 -0.04 2.40 1.58 3a1mC1 GLN 115 HG3 -0.45 0.17 -0.32 -0.04 2.39 1.75 3a1mC1 GLN 115 HE21 -0.02 0.03 -0.07 -0.04 6.97 6.86 3a1mC1 GLN 115 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.58 3a1mC1 ALA 116 H -0.10 0.16 0.15 -0.55 8.40 8.06 3a1mC1 ALA 116 HA -0.06 0.12 0.76 -0.75 4.34 4.41 3a1mC1 ALA 116 HB3 -0.04 0.02 0.10 -0.04 1.41 1.46 3a1mC1 TYR 117 H 0.05 0.18 0.14 -0.55 8.29 8.10 3a1mC1 TYR 117 HA -0.01 0.06 0.68 -0.75 4.56 4.54 3a1mC1 TYR 117 HB2 -0.41 -0.06 0.08 -0.04 3.06 2.63 3a1mC1 TYR 117 HB3 0.10 0.11 -0.01 -0.04 2.98 3.14 3a1mC1 TYR 117 HD2 -0.30 0.17 -0.27 -0.04 7.15 6.71 3a1mC1 TYR 117 HE2 -1.22 -0.01 -0.06 -0.04 6.85 5.52 3a1mC1 VAL 118 H 0.22 0.33 0.12 -0.55 8.24 8.37 3a1mC1 VAL 118 HA 0.29 0.17 0.78 -0.75 4.13 4.61 3a1mC1 VAL 118 HB 0.10 0.00 0.06 -0.04 2.12 2.24 3a1mC1 VAL 118 HG13 0.08 0.01 -0.08 -0.04 0.97 0.94 3a1mC1 VAL 118 HG23 0.09 -0.01 -0.15 -0.04 0.95 0.84 3a1mC1 ARG 119 H 0.10 0.15 0.14 -0.55 8.46 8.30 3a1mC1 ARG 119 HA -0.27 0.26 0.72 -0.75 4.34 4.30 3a1mC1 ARG 119 HB2 -0.29 0.02 0.00 -0.04 1.90 1.59 3a1mC1 ARG 119 HB3 -0.13 -0.02 0.11 -0.04 1.80 1.72 3a1mC1 ARG 119 HG2 -0.34 -0.01 -0.09 -0.04 1.67 1.18 3a1mC1 ARG 119 HG3 -0.32 -0.09 -0.22 -0.04 1.67 1.00 3a1mC1 ARG 119 HD2 -1.20 0.15 -0.22 -0.04 3.22 1.92 3a1mC1 ARG 119 HD3 -1.69 0.02 -0.16 -0.04 3.22 1.35 3a1mC1 LYS 120 H -0.17 0.83 0.27 -0.55 8.42 8.80 3a1mC1 LYS 120 HA -0.05 0.07 0.86 -0.75 4.32 4.46 3a1mC1 LYS 120 HB2 0.02 0.01 -0.41 -0.04 1.87 1.46 3a1mC1 LYS 120 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 3a1mC1 LYS 120 HG2 0.01 0.00 -0.13 -0.04 1.46 1.30 3a1mC1 LYS 120 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 3a1mC1 LYS 120 HD2 0.03 0.01 -0.04 -0.04 1.69 1.65 3a1mC1 LYS 120 HD3 0.05 -0.01 -0.08 -0.04 1.68 1.60 3a1mC1 LYS 120 HE2 0.06 0.01 -0.02 -0.04 2.99 2.99 3a1mC1 LYS 120 HE3 0.06 -0.02 -0.04 -0.04 2.99 2.94 3a1mC1 ASP 121 H -0.06 0.15 0.13 -0.55 8.40 8.08 3a1mC1 ASP 121 HA -0.05 0.02 0.37 -0.75 4.63 4.22 3a1mC1 ASP 121 HB2 -0.02 0.20 -0.27 -0.04 2.71 2.58 3a1mC1 ASP 121 HB3 -0.02 0.03 0.21 -0.04 2.70 2.88 3a1mC1 GLY 122 H -0.11 0.06 0.01 -0.55 8.43 7.84 3a1mC1 GLY 122 HA2 -0.15 -0.00 0.26 -0.51 4.01 3.61 3a1mC1 GLY 122 HA3 -0.09 0.09 0.52 -0.51 4.01 4.03 3a1mC1 GLU 123 H -0.18 0.05 -0.72 -0.55 8.60 7.21 3a1mC1 GLU 123 HA -0.22 0.17 0.82 -0.75 4.29 4.31 3a1mC1 GLU 123 HB2 -0.04 0.19 -0.03 -0.04 2.09 2.17 3a1mC1 GLU 123 HB3 -0.00 -0.04 -0.09 -0.04 1.99 1.83 3a1mC1 GLU 123 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 3a1mC1 GLU 123 HG3 -0.05 0.14 -0.34 -0.04 2.34 2.04 3a1mC1 TRP 124 H 0.00 0.19 0.10 -0.55 7.97 7.71 3a1mC1 TRP 124 HA -0.03 0.20 0.86 -0.75 4.62 4.90 3a1mC1 TRP 124 HB2 -0.30 -0.03 0.23 -0.04 3.23 3.09 3a1mC1 TRP 124 HB3 -0.34 0.02 0.07 -0.04 3.23 2.94 3a1mC1 TRP 124 HD1 -0.18 0.02 0.03 -0.04 7.22 7.04 3a1mC1 TRP 124 HE1 -0.14 0.77 -0.20 -0.04 10.20 10.59 3a1mC1 TRP 124 HE3 0.01 0.16 -0.39 -0.04 7.59 7.33 3a1mC1 TRP 124 HZ2 -0.11 0.05 -0.19 -0.04 7.44 7.16 3a1mC1 TRP 124 HZ3 -0.01 -0.02 -0.24 -0.04 7.13 6.82 3a1mC1 TRP 124 HH2 -0.05 -0.02 -0.10 -0.04 7.19 6.98 3a1mC1 VAL 125 H 0.17 0.31 0.17 -0.55 8.24 8.34 3a1mC1 VAL 125 HA 0.24 0.05 0.56 -0.75 4.13 4.22 3a1mC1 VAL 125 HB 0.13 0.00 -0.05 -0.04 2.12 2.17 3a1mC1 VAL 125 HG13 0.16 0.02 -0.07 -0.04 0.97 1.03 3a1mC1 VAL 125 HG23 0.09 0.01 -0.03 -0.04 0.95 0.98 3a1mC1 PHE 126 H 0.61 0.11 0.17 -0.55 8.34 8.67 3a1mC1 PHE 126 HA -0.30 0.14 0.73 -0.75 4.62 4.43 3a1mC1 PHE 126 HB2 -0.02 -0.02 0.12 -0.04 3.15 3.19 3a1mC1 PHE 126 HB3 -0.17 -0.01 0.03 -0.04 3.06 2.86 3a1mC1 PHE 126 HD2 -0.02 -0.06 0.07 -0.04 7.28 7.23 3a1mC1 PHE 126 HE2 0.17 0.00 0.01 -0.04 7.38 7.52 3a1mC1 PHE 126 HZ 0.15 0.01 0.01 -0.04 7.32 7.45 3a1mC1 LEU 127 H -0.15 0.30 0.10 -0.55 8.37 8.08 3a1mC1 LEU 127 HA 0.04 0.08 0.37 -0.75 4.35 4.08 3a1mC1 LEU 127 HB2 -0.05 0.80 0.36 -0.04 1.64 2.71 3a1mC1 LEU 127 HB3 -0.04 -0.16 0.23 -0.04 1.64 1.63 3a1mC1 LEU 127 HG 0.02 -0.04 -0.07 -0.04 1.64 1.52 3a1mC1 LEU 127 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 3a1mC1 LEU 127 HD23 0.02 -0.01 0.05 -0.04 0.89 0.90 3a1mC1 SER 128 H 0.07 0.38 -0.71 -0.55 8.46 7.65 3a1mC1 SER 128 HA 0.00 0.04 0.02 -0.75 4.49 3.80 3a1mC1 SER 128 HB2 -0.01 0.01 0.03 -0.04 3.95 3.95 3a1mC1 SER 128 HB3 0.01 -0.03 -0.00 -0.04 3.93 3.87