============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 2 1.040 8.285 2.691 -1.044 -99.200 -91.000 TRP6 2 1.020 7.525 2.397 1.211 -99.200 -91.000 TYR 5 0.840 14.136 2.761 -1.424 -99.200 -91.000 TRP 29 1.040 2.527 12.271 -5.402 -99.200 -91.000 TRP6 29 1.020 2.938 12.760 -3.091 -99.200 -91.000 PHE 35 1.000 -1.207 -1.595 -9.562 -99.200 -91.000 PHE 49 1.000 -6.285 6.437 5.949 -99.200 -91.000 PHE 60 1.000 -9.224 -3.019 1.326 -99.200 -91.000 HIS 66 0.900 -16.167 -7.021 -5.280 -99.200 -91.000 TYR 67 0.840 -7.557 -5.352 -3.980 -99.200 -91.000 TYR 78 0.840 0.829 -3.719 6.220 -99.200 -91.000 TYR 100 0.840 2.350 -8.785 -1.679 -99.200 -91.000 TYR 119 0.840 16.197 4.448 7.274 -99.200 -91.000 PHE 125 1.000 6.732 9.130 2.005 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2prfA6 SER 1 HA -0.26 0.06 0.14 -0.75 4.49 3.68 2prfA6 SER 1 HB2 -0.10 -0.08 0.05 -0.04 3.95 3.77 2prfA6 SER 1 HB3 -0.29 0.05 0.11 -0.04 3.93 3.76 2prfA6 TRP 2 H -0.73 0.27 0.05 -0.55 7.97 7.02 2prfA6 TRP 2 HA 0.10 -0.03 0.29 -0.75 4.62 4.22 2prfA6 TRP 2 HB2 0.17 0.05 -0.58 -0.04 3.23 2.83 2prfA6 TRP 2 HB3 0.23 0.03 0.12 -0.04 3.23 3.56 2prfA6 TRP 2 HD1 0.24 -0.08 0.04 -0.04 7.22 7.37 2prfA6 TRP 2 HE1 0.17 0.04 -0.09 -0.04 10.20 10.29 2prfA6 TRP 2 HE3 0.42 0.03 -0.21 -0.04 7.59 7.78 2prfA6 TRP 2 HZ2 0.14 0.02 -0.09 -0.04 7.44 7.47 2prfA6 TRP 2 HZ3 0.23 0.00 -0.22 -0.04 7.13 7.09 2prfA6 TRP 2 HH2 0.15 0.14 -0.06 -0.04 7.19 7.37 2prfA6 GLN 3 H 0.04 0.13 -0.77 -0.55 8.47 7.32 2prfA6 GLN 3 HA 0.19 0.17 0.47 -0.75 4.36 4.43 2prfA6 GLN 3 HB2 0.06 0.11 0.02 -0.04 2.15 2.30 2prfA6 GLN 3 HB3 0.01 -0.10 0.13 -0.04 2.02 2.03 2prfA6 GLN 3 HG2 0.06 0.01 -0.27 -0.04 2.40 2.16 2prfA6 GLN 3 HG3 0.06 0.07 -0.02 -0.04 2.39 2.47 2prfA6 GLN 3 HE21 -0.02 0.06 0.02 -0.04 6.97 6.98 2prfA6 GLN 3 HE22 -0.04 0.01 0.01 -0.04 7.69 7.64 2prfA6 THR 4 H 0.04 0.19 0.04 -0.55 8.28 8.00 2prfA6 THR 4 HA 0.09 0.11 0.29 -0.75 4.39 4.13 2prfA6 THR 4 HB 0.05 0.05 0.09 -0.04 4.32 4.47 2prfA6 THR 4 HG23 0.05 -0.00 -0.03 -0.04 1.22 1.20 2prfA6 TYR 5 H 0.21 -0.06 -0.93 -0.55 8.29 6.96 2prfA6 TYR 5 HA 0.02 -0.05 0.20 -0.75 4.56 3.98 2prfA6 TYR 5 HB2 0.17 -0.09 -0.24 -0.04 3.06 2.86 2prfA6 TYR 5 HB3 0.06 0.03 -0.11 -0.04 2.98 2.93 2prfA6 TYR 5 HD2 -0.37 0.01 -0.06 -0.04 7.15 6.69 2prfA6 TYR 5 HE2 -0.25 0.06 -0.00 -0.04 6.85 6.62 2prfA6 VAL 6 H 0.34 0.50 -0.31 -0.55 8.24 8.22 2prfA6 VAL 6 HA 0.21 -0.08 0.20 -0.75 4.13 3.71 2prfA6 VAL 6 HB 0.21 0.22 0.10 -0.04 2.12 2.61 2prfA6 VAL 6 HG13 0.12 -0.02 -0.28 -0.04 0.97 0.75 2prfA6 VAL 6 HG23 0.23 -0.01 -0.18 -0.04 0.95 0.95 2prfA6 ASP 7 H 0.14 0.27 -0.55 -0.55 8.40 7.71 2prfA6 ASP 7 HA 0.07 0.10 0.62 -0.75 4.63 4.67 2prfA6 ASP 7 HB2 0.08 -0.05 0.06 -0.04 2.71 2.76 2prfA6 ASP 7 HB3 0.07 -0.01 0.24 -0.04 2.70 2.96 2prfA6 THR 8 H 0.06 0.27 -0.53 -0.55 8.28 7.53 2prfA6 THR 8 HA 0.02 0.04 0.37 -0.75 4.39 4.06 2prfA6 THR 8 HB 0.03 0.15 0.28 -0.04 4.32 4.73 2prfA6 THR 8 HG23 0.08 0.09 -0.33 -0.04 1.22 1.01 2prfA6 ASN 9 H -0.04 0.16 0.07 -0.55 8.53 8.17 2prfA6 ASN 9 HA -0.06 0.19 0.65 -0.75 4.76 4.79 2prfA6 ASN 9 HB2 -0.23 0.00 0.18 -0.04 2.88 2.79 2prfA6 ASN 9 HB3 -0.24 0.01 0.10 -0.04 2.79 2.62 2prfA6 ASN 9 HD21 -0.19 -0.00 0.00 -0.04 7.03 6.80 2prfA6 ASN 9 HD22 -0.10 0.03 -0.03 -0.04 7.74 7.60 2prfA6 LEU 10 H -0.28 0.12 0.08 -0.55 8.37 7.74 2prfA6 LEU 10 HA -0.08 0.03 0.22 -0.75 4.35 3.76 2prfA6 LEU 10 HB2 0.09 -0.08 -0.28 -0.04 1.64 1.33 2prfA6 LEU 10 HB3 0.29 0.09 -0.25 -0.04 1.64 1.72 2prfA6 LEU 10 HG -0.17 -0.03 -0.04 -0.04 1.64 1.37 2prfA6 LEU 10 HD13 -0.13 0.04 -0.06 -0.04 0.93 0.75 2prfA6 LEU 10 HD23 -0.99 -0.01 0.06 -0.04 0.89 -0.09 2prfA6 VAL 11 H 0.07 0.08 -0.71 -0.55 8.24 7.13 2prfA6 VAL 11 HA 0.09 0.16 0.48 -0.75 4.13 4.10 2prfA6 VAL 11 HB 0.07 0.15 0.17 -0.04 2.12 2.47 2prfA6 VAL 11 HG13 0.04 0.04 -0.13 -0.04 0.97 0.88 2prfA6 VAL 11 HG23 0.13 -0.07 -0.09 -0.04 0.95 0.89 2prfA6 GLY 12 H 0.03 0.06 -0.03 -0.55 8.43 7.94 2prfA6 GLY 12 HA2 0.01 -0.02 0.40 -0.51 4.01 3.90 2prfA6 GLY 12 HA3 0.00 0.07 0.41 -0.51 4.01 3.98 2prfA6 THR 13 H -0.01 0.30 -0.54 -0.55 8.28 7.49 2prfA6 THR 13 HA 0.01 0.17 -0.09 -0.75 4.39 3.73 2prfA6 THR 13 HB 0.00 0.12 0.39 -0.04 4.32 4.80 2prfA6 THR 13 HG23 -0.01 -0.01 -0.39 -0.04 1.22 0.77 2prfA6 GLY 14 H -0.03 0.46 -0.38 -0.55 8.43 7.94 2prfA6 GLY 14 HA2 -0.09 0.16 0.43 -0.51 4.01 4.00 2prfA6 GLY 14 HA3 -0.14 -0.15 0.01 -0.51 4.01 3.23 2prfA6 ALA 15 H -0.03 0.07 -1.06 -0.55 8.40 6.83 2prfA6 ALA 15 HA -0.07 -0.03 0.22 -0.75 4.34 3.70 2prfA6 ALA 15 HB3 -0.02 -0.02 -0.07 -0.04 1.41 1.26 2prfA6 VAL 16 H 0.02 0.28 0.08 -0.55 8.24 8.07 2prfA6 VAL 16 HA 0.02 0.01 0.67 -0.75 4.13 4.07 2prfA6 VAL 16 HB 0.20 0.27 -0.10 -0.04 2.12 2.45 2prfA6 VAL 16 HG13 -0.02 0.02 -0.25 -0.04 0.97 0.68 2prfA6 VAL 16 HG23 0.16 0.08 0.10 -0.04 0.95 1.24 2prfA6 THR 17 H 0.13 -0.06 0.27 -0.55 8.28 8.08 2prfA6 THR 17 HA 0.03 0.40 0.48 -0.75 4.39 4.54 2prfA6 THR 17 HB 0.02 -0.02 0.14 -0.04 4.32 4.42 2prfA6 THR 17 HG23 0.02 0.09 0.16 -0.04 1.22 1.45 2prfA6 GLN 18 H 0.09 0.07 -0.43 -0.55 8.47 7.66 2prfA6 GLN 18 HA 0.02 0.13 0.62 -0.75 4.36 4.37 2prfA6 GLN 18 HB2 -0.06 0.03 -0.17 -0.04 2.15 1.91 2prfA6 GLN 18 HB3 -0.15 -0.11 0.20 -0.04 2.02 1.92 2prfA6 GLN 18 HG2 -0.05 0.18 0.24 -0.04 2.40 2.73 2prfA6 GLN 18 HG3 -0.02 -0.17 -0.76 -0.04 2.39 1.39 2prfA6 GLN 18 HE21 -0.14 -0.01 -0.31 -0.04 6.97 6.46 2prfA6 GLN 18 HE22 -0.20 -0.07 -0.13 -0.04 7.69 7.26 2prfA6 ALA 19 H 0.01 0.34 0.25 -0.55 8.40 8.45 2prfA6 ALA 19 HA 0.12 -0.12 0.59 -0.75 4.34 4.18 2prfA6 ALA 19 HB3 0.24 0.03 -0.20 -0.04 1.41 1.43 2prfA6 ALA 20 H 0.07 0.57 0.23 -0.55 8.40 8.72 2prfA6 ALA 20 HA 0.13 0.14 0.83 -0.75 4.34 4.68 2prfA6 ALA 20 HB3 0.25 -0.03 -0.01 -0.04 1.41 1.59 2prfA6 ILE 21 H 0.09 0.29 0.11 -0.55 8.25 8.20 2prfA6 ILE 21 HA -0.15 0.03 0.74 -0.75 4.18 4.05 2prfA6 ILE 21 HB 0.24 -0.09 0.10 -0.04 1.89 2.10 2prfA6 ILE 21 HG12 0.12 -0.06 -0.01 -0.04 1.49 1.50 2prfA6 ILE 21 HG13 0.23 0.04 -0.14 -0.04 1.21 1.29 2prfA6 ILE 21 HG23 0.24 0.00 -0.10 -0.04 0.93 1.03 2prfA6 ILE 21 HD13 -0.16 0.01 -0.07 -0.04 0.88 0.62 2prfA6 LEU 22 H -0.15 0.44 0.28 -0.55 8.37 8.39 2prfA6 LEU 22 HA -0.17 0.06 0.89 -0.75 4.35 4.37 2prfA6 LEU 22 HB2 -0.18 -0.02 0.16 -0.04 1.64 1.56 2prfA6 LEU 22 HB3 -0.16 0.08 0.05 -0.04 1.64 1.56 2prfA6 LEU 22 HG -0.10 0.07 -0.05 -0.04 1.64 1.51 2prfA6 LEU 22 HD13 -0.06 -0.03 -0.10 -0.04 0.93 0.69 2prfA6 LEU 22 HD23 -0.02 0.01 -0.49 -0.04 0.89 0.35 2prfA6 GLY 23 H -0.65 0.11 -0.02 -0.55 8.43 7.32 2prfA6 GLY 23 HA2 -0.99 -0.03 0.33 -0.51 4.01 2.82 2prfA6 GLY 23 HA3 -3.76 -0.01 0.31 -0.51 4.01 0.05 2prfA6 LEU 24 H -0.83 0.17 0.09 -0.55 8.37 7.26 2prfA6 LEU 24 HA -0.27 0.21 0.53 -0.75 4.35 4.07 2prfA6 LEU 24 HB2 -0.11 -0.02 0.05 -0.04 1.64 1.51 2prfA6 LEU 24 HB3 -0.12 0.06 -0.03 -0.04 1.64 1.51 2prfA6 LEU 24 HG -0.20 -0.00 -0.18 -0.04 1.64 1.22 2prfA6 LEU 24 HD13 -0.03 0.07 -0.13 -0.04 0.93 0.80 2prfA6 LEU 24 HD23 -0.20 0.00 -0.29 -0.04 0.89 0.36 2prfA6 ASP 25 H -0.22 0.11 0.01 -0.55 8.40 7.75 2prfA6 ASP 25 HA -0.08 0.20 0.67 -0.75 4.63 4.67 2prfA6 ASP 25 HB2 0.06 -0.00 0.06 -0.04 2.71 2.79 2prfA6 ASP 25 HB3 0.10 0.02 0.06 -0.04 2.70 2.84 2prfA6 GLY 26 H -0.61 0.08 -0.93 -0.55 8.43 6.42 2prfA6 GLY 26 HA2 -0.03 0.23 0.78 -0.51 4.01 4.47 2prfA6 GLY 26 HA3 -0.39 0.03 0.17 -0.51 4.01 3.30 2prfA6 ASN 27 H -0.13 0.21 -0.18 -0.55 8.53 7.88 2prfA6 ASN 27 HA -0.18 0.05 0.24 -0.75 4.76 4.11 2prfA6 ASN 27 HB2 -0.08 0.06 -0.03 -0.04 2.88 2.79 2prfA6 ASN 27 HB3 -0.10 -0.14 0.14 -0.04 2.79 2.65 2prfA6 ASN 27 HD21 -0.03 0.05 -0.05 -0.04 7.03 6.96 2prfA6 ASN 27 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.73 2prfA6 THR 28 H -0.05 -0.03 -0.87 -0.55 8.28 6.78 2prfA6 THR 28 HA -0.01 0.19 0.89 -0.75 4.39 4.70 2prfA6 THR 28 HB 0.06 -0.02 0.09 -0.04 4.32 4.41 2prfA6 THR 28 HG23 0.04 0.03 -0.05 -0.04 1.22 1.20 2prfA6 TRP 29 H 0.14 0.49 0.33 -0.55 7.97 8.39 2prfA6 TRP 29 HA 0.03 0.12 0.79 -0.75 4.62 4.81 2prfA6 TRP 29 HB2 0.02 0.05 0.11 -0.04 3.23 3.38 2prfA6 TRP 29 HB3 0.06 -0.01 0.04 -0.04 3.23 3.27 2prfA6 TRP 29 HD1 0.02 0.14 -0.11 -0.04 7.22 7.23 2prfA6 TRP 29 HE1 0.02 0.04 -0.08 -0.04 10.20 10.13 2prfA6 TRP 29 HE3 0.09 0.05 -0.01 -0.04 7.59 7.67 2prfA6 TRP 29 HZ2 0.02 0.03 -0.02 -0.04 7.44 7.43 2prfA6 TRP 29 HZ3 0.12 0.14 0.10 -0.04 7.13 7.45 2prfA6 TRP 29 HH2 0.05 0.17 0.09 -0.04 7.19 7.46 2prfA6 ALA 30 H 0.20 0.32 0.20 -0.55 8.40 8.57 2prfA6 ALA 30 HA 0.14 0.09 0.47 -0.75 4.34 4.28 2prfA6 ALA 30 HB3 0.17 0.03 0.02 -0.04 1.41 1.58 2prfA6 THR 31 H 0.12 0.28 0.21 -0.55 8.28 8.34 2prfA6 THR 31 HA 0.15 0.16 0.89 -0.75 4.39 4.84 2prfA6 THR 31 HB 0.23 -0.09 0.05 -0.04 4.32 4.47 2prfA6 THR 31 HG23 0.14 -0.01 -0.17 -0.04 1.22 1.14 2prfA6 SER 32 H 0.10 0.21 0.12 -0.55 8.46 8.35 2prfA6 SER 32 HA 0.06 0.06 0.54 -0.75 4.49 4.40 2prfA6 SER 32 HB2 0.05 0.01 0.22 -0.04 3.95 4.19 2prfA6 SER 32 HB3 0.07 0.08 0.11 -0.04 3.93 4.15 2prfA6 ALA 33 H 0.03 0.14 -0.01 -0.55 8.40 8.01 2prfA6 ALA 33 HA -0.08 0.20 0.53 -0.75 4.34 4.23 2prfA6 ALA 33 HB3 -0.45 -0.01 0.01 -0.04 1.41 0.92 2prfA6 GLY 34 H 0.08 0.11 0.12 -0.55 8.43 8.19 2prfA6 GLY 34 HA2 0.10 0.03 0.34 -0.51 4.01 3.97 2prfA6 GLY 34 HA3 0.06 0.22 0.78 -0.51 4.01 4.55 2prfA6 PHE 35 H 0.14 -0.04 -0.01 -0.55 8.34 7.87 2prfA6 PHE 35 HA 0.00 0.12 0.34 -0.75 4.62 4.33 2prfA6 PHE 35 HB2 0.01 -0.00 0.07 -0.04 3.15 3.19 2prfA6 PHE 35 HB3 0.01 0.02 0.03 -0.04 3.06 3.08 2prfA6 PHE 35 HD2 0.03 -0.06 -0.14 -0.04 7.28 7.06 2prfA6 PHE 35 HE2 0.04 -0.01 -0.15 -0.04 7.38 7.22 2prfA6 PHE 35 HZ 0.03 0.03 -0.18 -0.04 7.32 7.16 2prfA6 ALA 36 H -0.04 0.14 0.08 -0.55 8.40 8.03 2prfA6 ALA 36 HA -0.12 0.19 0.85 -0.75 4.34 4.50 2prfA6 ALA 36 HB3 -0.08 0.03 0.03 -0.04 1.41 1.34 2prfA6 VAL 37 H -0.24 0.26 -0.02 -0.55 8.24 7.69 2prfA6 VAL 37 HA -0.31 0.04 0.70 -0.75 4.13 3.81 2prfA6 VAL 37 HB -0.48 -0.01 -0.05 -0.04 2.12 1.53 2prfA6 VAL 37 HG13 -0.16 0.02 -0.18 -0.04 0.97 0.61 2prfA6 VAL 37 HG23 -1.04 0.08 -0.22 -0.04 0.95 -0.27 2prfA6 THR 38 H -0.15 0.17 -0.07 -0.55 8.28 7.68 2prfA6 THR 38 HA -0.09 0.07 0.38 -0.75 4.39 3.99 2prfA6 THR 38 HB -0.05 0.04 0.07 -0.04 4.32 4.34 2prfA6 THR 38 HG23 -0.08 0.03 -0.39 -0.04 1.22 0.74 2prfA6 PRO 39 HA -0.06 0.03 0.41 -0.51 4.44 4.31 2prfA6 PRO 39 HB2 -0.08 0.11 -0.00 -0.04 2.28 2.27 2prfA6 PRO 39 HB3 -0.06 0.06 0.07 -0.04 2.02 2.06 2prfA6 PRO 39 HG2 -0.09 0.09 0.06 -0.04 2.03 2.05 2prfA6 PRO 39 HG3 -0.06 0.09 0.04 -0.04 2.03 2.06 2prfA6 PRO 39 HD2 -0.12 -0.11 0.08 -0.04 3.68 3.49 2prfA6 PRO 39 HD3 -0.07 0.19 0.06 -0.04 3.65 3.78 2prfA6 ALA 40 H -0.06 0.14 0.22 -0.55 8.40 8.16 2prfA6 ALA 40 HA -0.06 -0.05 0.30 -0.75 4.34 3.77 2prfA6 ALA 40 HB3 -0.07 0.04 -0.13 -0.04 1.41 1.22 2prfA6 GLN 41 H -0.09 0.31 -0.31 -0.55 8.47 7.84 2prfA6 GLN 41 HA -0.11 0.19 0.62 -0.75 4.36 4.31 2prfA6 GLN 41 HB2 -0.11 0.13 -0.06 -0.04 2.15 2.07 2prfA6 GLN 41 HB3 -0.11 0.12 -0.11 -0.04 2.02 1.88 2prfA6 GLN 41 HG2 -0.15 0.02 -0.16 -0.04 2.40 2.07 2prfA6 GLN 41 HG3 -0.16 -0.17 -0.23 -0.04 2.39 1.78 2prfA6 GLN 41 HE21 -0.23 -0.08 0.03 -0.04 6.97 6.66 2prfA6 GLN 41 HE22 -0.11 0.04 -0.05 -0.04 7.69 7.53 2prfA6 GLY 42 H -0.10 0.11 0.09 -0.55 8.43 7.99 2prfA6 GLY 42 HA2 -0.10 0.20 0.52 -0.51 4.01 4.12 2prfA6 GLY 42 HA3 -0.11 0.12 0.29 -0.51 4.01 3.80 2prfA6 GLN 43 H -0.07 0.02 -0.09 -0.55 8.47 7.79 2prfA6 GLN 43 HA -0.04 0.11 0.33 -0.75 4.36 4.00 2prfA6 GLN 43 HB2 -0.04 0.08 0.03 -0.04 2.15 2.18 2prfA6 GLN 43 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.00 2prfA6 GLN 43 HG2 -0.05 -0.04 0.01 -0.04 2.40 2.28 2prfA6 GLN 43 HG3 -0.06 -0.19 -0.21 -0.04 2.39 1.89 2prfA6 GLN 43 HE21 -0.06 0.13 -0.09 -0.04 6.97 6.92 2prfA6 GLN 43 HE22 -0.04 0.04 -0.13 -0.04 7.69 7.52 2prfA6 THR 44 H -0.07 0.04 -0.95 -0.55 8.28 6.75 2prfA6 THR 44 HA -0.06 0.06 0.38 -0.75 4.39 4.02 2prfA6 THR 44 HB -0.07 0.11 0.09 -0.04 4.32 4.40 2prfA6 THR 44 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.02 2prfA6 LEU 45 H -0.11 0.33 -0.12 -0.55 8.37 7.93 2prfA6 LEU 45 HA -0.42 0.04 0.36 -0.75 4.35 3.57 2prfA6 LEU 45 HB2 -0.10 0.09 0.14 -0.04 1.64 1.74 2prfA6 LEU 45 HB3 -0.14 0.00 -0.07 -0.04 1.64 1.39 2prfA6 LEU 45 HG -0.38 -0.01 -0.01 -0.04 1.64 1.19 2prfA6 LEU 45 HD13 -0.10 0.04 -0.01 -0.04 0.93 0.81 2prfA6 LEU 45 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.74 2prfA6 ALA 46 H -0.06 0.40 -0.47 -0.55 8.40 7.73 2prfA6 ALA 46 HA 0.24 0.04 0.36 -0.75 4.34 4.22 2prfA6 ALA 46 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 2prfA6 SER 47 H -0.06 0.43 -0.28 -0.55 8.46 8.00 2prfA6 SER 47 HA -0.01 0.08 0.60 -0.75 4.49 4.41 2prfA6 SER 47 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.90 2prfA6 SER 47 HB3 -0.05 0.14 0.14 -0.04 3.93 4.11 2prfA6 ALA 48 H -0.21 0.30 -0.36 -0.55 8.40 7.58 2prfA6 ALA 48 HA -0.14 0.12 0.50 -0.75 4.34 4.07 2prfA6 ALA 48 HB3 -0.39 0.01 0.03 -0.04 1.41 1.02 2prfA6 PHE 49 H -0.19 0.35 -0.43 -0.55 8.34 7.51 2prfA6 PHE 49 HA -0.06 0.06 0.42 -0.75 4.62 4.29 2prfA6 PHE 49 HB2 -0.05 0.14 0.03 -0.04 3.15 3.23 2prfA6 PHE 49 HB3 -0.05 -0.05 0.05 -0.04 3.06 2.97 2prfA6 PHE 49 HD2 -0.07 -0.01 -0.06 -0.04 7.28 7.09 2prfA6 PHE 49 HE2 -0.10 -0.07 -0.18 -0.04 7.38 6.99 2prfA6 PHE 49 HZ -0.12 -0.05 -0.12 -0.04 7.32 7.00 2prfA6 ASN 50 H 0.02 0.25 -0.69 -0.55 8.53 7.57 2prfA6 ASN 50 HA 0.04 0.10 0.59 -0.75 4.76 4.75 2prfA6 ASN 50 HB2 0.03 0.01 0.07 -0.04 2.88 2.94 2prfA6 ASN 50 HB3 0.01 0.09 0.02 -0.04 2.79 2.87 2prfA6 ASN 50 HD21 0.01 -0.05 0.09 -0.04 7.03 7.03 2prfA6 ASN 50 HD22 0.01 0.01 0.21 -0.04 7.74 7.93 2prfA6 ASN 51 H -0.00 0.31 -0.67 -0.55 8.53 7.62 2prfA6 ASN 51 HA 0.00 -0.04 0.38 -0.75 4.76 4.35 2prfA6 ASN 51 HB2 -0.01 -0.16 0.02 -0.04 2.88 2.69 2prfA6 ASN 51 HB3 -0.00 0.18 0.25 -0.04 2.79 3.18 2prfA6 ASN 51 HD21 -0.03 0.12 -0.02 -0.04 7.03 7.07 2prfA6 ASN 51 HD22 -0.03 -0.05 0.15 -0.04 7.74 7.77 2prfA6 ALA 52 H -0.01 0.15 0.15 -0.55 8.40 8.15 2prfA6 ALA 52 HA -0.06 0.21 0.75 -0.75 4.34 4.49 2prfA6 ALA 52 HB3 -0.03 -0.04 0.15 -0.04 1.41 1.45 2prfA6 ASP 53 H -0.01 0.05 -0.01 -0.55 8.40 7.88 2prfA6 ASP 53 HA 0.00 0.08 0.46 -0.75 4.63 4.42 2prfA6 ASP 53 HB2 0.00 0.01 0.16 -0.04 2.71 2.84 2prfA6 ASP 53 HB3 0.00 0.02 -0.03 -0.04 2.70 2.65 2prfA6 PRO 54 HA 0.01 0.02 0.37 -0.51 4.44 4.32 2prfA6 PRO 54 HB2 0.00 0.12 -0.09 -0.04 2.28 2.27 2prfA6 PRO 54 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2prfA6 PRO 54 HG2 -0.01 0.24 -0.06 -0.04 2.03 2.15 2prfA6 PRO 54 HG3 -0.00 0.03 0.01 -0.04 2.03 2.03 2prfA6 PRO 54 HD2 -0.01 0.05 -0.61 -0.04 3.68 3.07 2prfA6 PRO 54 HD3 -0.00 0.08 0.07 -0.04 3.65 3.76 2prfA6 ILE 55 H -0.00 0.20 -0.95 -0.55 8.25 6.95 2prfA6 ILE 55 HA 0.09 0.17 0.50 -0.75 4.18 4.18 2prfA6 ILE 55 HB -0.00 -0.05 -0.04 -0.04 1.89 1.76 2prfA6 ILE 55 HG12 -0.04 0.38 -0.01 -0.04 1.49 1.78 2prfA6 ILE 55 HG13 -0.02 -0.09 -0.35 -0.04 1.21 0.71 2prfA6 ILE 55 HG23 -0.07 -0.03 0.01 -0.04 0.93 0.79 2prfA6 ILE 55 HD13 -0.24 -0.02 -0.02 -0.04 0.88 0.55 2prfA6 ARG 56 H 0.03 0.34 -0.22 -0.55 8.46 8.05 2prfA6 ARG 56 HA 0.07 0.08 0.61 -0.75 4.34 4.34 2prfA6 ARG 56 HB2 0.02 -0.02 0.14 -0.04 1.90 2.01 2prfA6 ARG 56 HB3 0.03 -0.03 0.08 -0.04 1.80 1.84 2prfA6 ARG 56 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 2prfA6 ARG 56 HG3 0.01 0.03 0.26 -0.04 1.67 1.92 2prfA6 ARG 56 HD2 0.01 -0.08 -0.06 -0.04 3.22 3.05 2prfA6 ARG 56 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.07 2prfA6 ALA 57 H 0.03 0.19 -0.05 -0.55 8.40 8.02 2prfA6 ALA 57 HA 0.02 0.10 0.48 -0.75 4.34 4.19 2prfA6 ALA 57 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 2prfA6 SER 58 H 0.02 0.04 0.05 -0.55 8.46 8.02 2prfA6 SER 58 HA -0.00 -0.04 0.34 -0.75 4.49 4.04 2prfA6 SER 58 HB2 0.02 0.19 0.23 -0.04 3.95 4.35 2prfA6 SER 58 HB3 0.02 0.02 0.03 -0.04 3.93 3.96 2prfA6 GLY 59 H 0.07 0.15 -0.27 -0.55 8.43 7.83 2prfA6 GLY 59 HA2 0.19 0.32 0.27 -0.51 4.01 4.28 2prfA6 GLY 59 HA3 0.06 0.18 0.84 -0.51 4.01 4.58 2prfA6 PHE 60 H 0.05 0.39 0.21 -0.55 8.34 8.43 2prfA6 PHE 60 HA -0.03 0.16 0.95 -0.75 4.62 4.95 2prfA6 PHE 60 HB2 -0.07 0.02 -0.02 -0.04 3.15 3.04 2prfA6 PHE 60 HB3 -0.04 0.01 -0.08 -0.04 3.06 2.91 2prfA6 PHE 60 HD2 -0.01 0.05 -0.07 -0.04 7.28 7.21 2prfA6 PHE 60 HE2 0.11 -0.05 -0.55 -0.04 7.38 6.86 2prfA6 PHE 60 HZ 0.11 -0.06 -0.08 -0.04 7.32 7.25 2prfA6 ASP 61 H -0.03 0.18 0.12 -0.55 8.40 8.12 2prfA6 ASP 61 HA -0.40 0.16 1.02 -0.75 4.63 4.65 2prfA6 ASP 61 HB2 -0.21 0.09 -0.10 -0.04 2.71 2.44 2prfA6 ASP 61 HB3 -0.18 -0.06 -0.19 -0.04 2.70 2.23 2prfA6 LEU 62 H -0.44 0.20 0.06 -0.55 8.37 7.65 2prfA6 LEU 62 HA -0.17 0.33 0.80 -0.75 4.35 4.56 2prfA6 LEU 62 HB2 -0.36 -0.12 0.12 -0.04 1.64 1.24 2prfA6 LEU 62 HB3 -0.20 -0.01 0.14 -0.04 1.64 1.54 2prfA6 LEU 62 HG -0.19 0.07 -0.88 -0.04 1.64 0.60 2prfA6 LEU 62 HD13 -0.65 0.00 -0.09 -0.04 0.93 0.15 2prfA6 LEU 62 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 2prfA6 ALA 63 H -0.22 0.11 0.10 -0.55 8.40 7.84 2prfA6 ALA 63 HA -0.15 0.15 0.44 -0.75 4.34 4.03 2prfA6 ALA 63 HB3 -0.18 -0.02 0.05 -0.04 1.41 1.22 2prfA6 GLY 64 H -0.29 -0.13 -0.71 -0.55 8.43 6.75 2prfA6 GLY 64 HA2 -0.12 0.19 0.82 -0.51 4.01 4.39 2prfA6 GLY 64 HA3 -0.17 -0.11 0.30 -0.51 4.01 3.53 2prfA6 VAL 65 H -0.28 0.05 0.00 -0.55 8.24 7.47 2prfA6 VAL 65 HA -0.38 0.26 0.74 -0.75 4.13 4.00 2prfA6 VAL 65 HB -0.11 0.09 0.12 -0.04 2.12 2.18 2prfA6 VAL 65 HG13 -0.45 0.04 0.09 -0.04 0.97 0.61 2prfA6 VAL 65 HG23 -0.07 0.03 -0.24 -0.04 0.95 0.62 2prfA6 HIS 66 H -0.61 0.12 0.12 -0.55 8.41 7.50 2prfA6 HIS 66 HA -0.15 0.08 0.52 -0.75 4.63 4.33 2prfA6 HIS 66 HB2 -0.03 0.01 0.01 -0.04 3.26 3.21 2prfA6 HIS 66 HB3 -0.06 0.13 0.00 -0.04 3.20 3.23 2prfA6 HIS 66 HD2 -0.05 0.06 -0.08 -0.04 6.97 6.84 2prfA6 HIS 66 HE1 -0.02 -0.00 0.02 -0.04 7.75 7.70 2prfA6 TYR 67 H -0.27 0.36 0.12 -0.55 8.29 7.94 2prfA6 TYR 67 HA -0.23 0.10 0.89 -0.75 4.56 4.57 2prfA6 TYR 67 HB2 -1.26 0.40 0.23 -0.04 3.06 2.38 2prfA6 TYR 67 HB3 -0.90 -0.01 -0.05 -0.04 2.98 1.99 2prfA6 TYR 67 HD2 -0.08 0.17 -0.42 -0.04 7.15 6.78 2prfA6 TYR 67 HE2 -0.02 -0.03 -0.12 -0.04 6.85 6.63 2prfA6 VAL 68 H -0.09 0.22 0.20 -0.55 8.24 8.02 2prfA6 VAL 68 HA 0.09 0.21 0.80 -0.75 4.13 4.49 2prfA6 VAL 68 HB 0.04 -0.00 0.15 -0.04 2.12 2.27 2prfA6 VAL 68 HG13 0.06 0.02 0.02 -0.04 0.97 1.03 2prfA6 VAL 68 HG23 -0.01 -0.02 0.08 -0.04 0.95 0.97 2prfA6 THR 69 H 0.23 0.33 0.22 -0.55 8.28 8.51 2prfA6 THR 69 HA 0.26 0.07 0.90 -0.75 4.39 4.87 2prfA6 THR 69 HB 0.08 0.00 0.01 -0.04 4.32 4.37 2prfA6 THR 69 HG23 -0.28 -0.02 -0.14 -0.04 1.22 0.74 2prfA6 LEU 70 H 0.11 0.24 0.06 -0.55 8.37 8.24 2prfA6 LEU 70 HA 0.06 0.22 0.84 -0.75 4.35 4.72 2prfA6 LEU 70 HB2 0.07 -0.02 0.18 -0.04 1.64 1.83 2prfA6 LEU 70 HB3 0.07 0.00 -0.03 -0.04 1.64 1.65 2prfA6 LEU 70 HG 0.13 0.01 0.02 -0.04 1.64 1.76 2prfA6 LEU 70 HD13 0.11 -0.02 0.00 -0.04 0.93 0.98 2prfA6 LEU 70 HD23 0.10 -0.03 0.02 -0.04 0.89 0.94 2prfA6 ARG 71 H 0.03 0.08 -0.38 -0.55 8.46 7.64 2prfA6 ARG 71 HA 0.04 -0.00 0.38 -0.75 4.34 4.01 2prfA6 ARG 71 HB2 0.14 0.16 -0.41 -0.04 1.90 1.75 2prfA6 ARG 71 HB3 0.13 -0.04 0.15 -0.04 1.80 2.00 2prfA6 ARG 71 HG2 0.09 -0.10 0.06 -0.04 1.67 1.68 2prfA6 ARG 71 HG3 0.07 0.04 0.19 -0.04 1.67 1.93 2prfA6 ARG 71 HD2 0.17 0.04 0.02 -0.04 3.22 3.41 2prfA6 ARG 71 HD3 0.22 -0.05 0.02 -0.04 3.22 3.37 2prfA6 ALA 72 H 0.00 0.17 -0.03 -0.55 8.40 7.99 2prfA6 ALA 72 HA -0.06 0.19 0.56 -0.75 4.34 4.27 2prfA6 ALA 72 HB3 -0.10 0.04 -0.01 -0.04 1.41 1.30 2prfA6 ASP 73 H 0.01 0.00 0.07 -0.55 8.40 7.93 2prfA6 ASP 73 HA 0.01 0.25 0.91 -0.75 4.63 5.04 2prfA6 ASP 73 HB2 0.02 -0.06 0.04 -0.04 2.71 2.66 2prfA6 ASP 73 HB3 0.01 0.05 0.05 -0.04 2.70 2.77 2prfA6 ASP 74 H 0.02 -0.15 0.04 -0.55 8.40 7.76 2prfA6 ASP 74 HA 0.02 0.29 0.91 -0.75 4.63 5.09 2prfA6 ASP 74 HB2 0.03 0.03 0.16 -0.04 2.71 2.89 2prfA6 ASP 74 HB3 0.03 0.07 0.04 -0.04 2.70 2.80 2prfA6 ARG 75 H 0.03 0.09 0.12 -0.55 8.46 8.14 2prfA6 ARG 75 HA 0.01 0.23 0.65 -0.75 4.34 4.48 2prfA6 ARG 75 HB2 0.01 0.02 0.19 -0.04 1.90 2.08 2prfA6 ARG 75 HB3 -0.01 0.10 0.03 -0.04 1.80 1.88 2prfA6 ARG 75 HG2 0.02 -0.16 -0.31 -0.04 1.67 1.18 2prfA6 ARG 75 HG3 0.04 -0.00 -0.04 -0.04 1.67 1.62 2prfA6 ARG 75 HD2 0.01 0.04 -0.09 -0.04 3.22 3.13 2prfA6 ARG 75 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.14 2prfA6 SER 76 H -0.01 0.04 0.03 -0.55 8.46 7.98 2prfA6 SER 76 HA -0.17 0.17 0.88 -0.75 4.49 4.61 2prfA6 SER 76 HB2 0.11 -0.14 0.02 -0.04 3.95 3.89 2prfA6 SER 76 HB3 -0.00 0.03 -0.03 -0.04 3.93 3.88 2prfA6 ILE 77 H -0.48 0.59 0.19 -0.55 8.25 8.01 2prfA6 ILE 77 HA -0.23 0.41 1.04 -0.75 4.18 4.64 2prfA6 ILE 77 HB -0.24 -0.00 0.16 -0.04 1.89 1.76 2prfA6 ILE 77 HG12 -0.21 -0.02 0.00 -0.04 1.49 1.23 2prfA6 ILE 77 HG13 -0.14 0.16 -0.33 -0.04 1.21 0.87 2prfA6 ILE 77 HG23 -0.34 -0.03 -0.07 -0.04 0.93 0.46 2prfA6 ILE 77 HD13 -0.06 -0.00 -0.24 -0.04 0.88 0.54 2prfA6 TYR 78 H -0.01 0.22 0.03 -0.55 8.29 7.97 2prfA6 TYR 78 HA 0.09 0.09 1.20 -0.75 4.56 5.19 2prfA6 TYR 78 HB2 0.09 -0.00 0.19 -0.04 3.06 3.29 2prfA6 TYR 78 HB3 0.12 0.04 0.12 -0.04 2.98 3.22 2prfA6 TYR 78 HD2 0.07 -0.03 -0.05 -0.04 7.15 7.10 2prfA6 TYR 78 HE2 0.07 0.01 -0.15 -0.04 6.85 6.74 2prfA6 GLY 79 H 0.19 0.15 0.16 -0.55 8.43 8.37 2prfA6 GLY 79 HA2 0.20 -0.00 0.75 -0.51 4.01 4.46 2prfA6 GLY 79 HA3 0.45 0.08 0.41 -0.51 4.01 4.44 2prfA6 LYS 80 H 0.06 0.45 0.33 -0.55 8.42 8.70 2prfA6 LYS 80 HA -0.16 0.05 0.83 -0.75 4.32 4.28 2prfA6 LYS 80 HB2 0.06 0.07 -0.27 -0.04 1.87 1.69 2prfA6 LYS 80 HB3 -0.01 0.01 -0.07 -0.04 1.79 1.67 2prfA6 LYS 80 HG2 -0.12 -0.11 -0.02 -0.04 1.46 1.17 2prfA6 LYS 80 HG3 -0.02 -0.02 -0.03 -0.04 1.46 1.35 2prfA6 LYS 80 HD2 0.07 -0.02 -0.10 -0.04 1.69 1.61 2prfA6 LYS 80 HD3 0.00 0.00 -0.11 -0.04 1.68 1.53 2prfA6 LYS 80 HE2 -0.05 -0.02 -0.49 -0.04 2.99 2.39 2prfA6 LYS 80 HE3 0.21 -0.04 -0.16 -0.04 2.99 2.96 2prfA6 LYS 81 H -0.24 0.42 0.27 -0.55 8.42 8.32 2prfA6 LYS 81 HA -0.14 0.23 1.03 -0.75 4.32 4.68 2prfA6 LYS 81 HB2 -0.11 0.07 0.17 -0.04 1.87 1.96 2prfA6 LYS 81 HB3 -0.53 -0.02 0.01 -0.04 1.79 1.21 2prfA6 LYS 81 HG2 -0.20 -0.00 0.03 -0.04 1.46 1.25 2prfA6 LYS 81 HG3 -0.15 -0.07 -0.01 -0.04 1.46 1.19 2prfA6 LYS 81 HD2 -0.05 0.05 -0.13 -0.04 1.69 1.52 2prfA6 LYS 81 HD3 -0.02 0.05 0.00 -0.04 1.68 1.67 2prfA6 LYS 81 HE2 -0.06 -0.36 0.04 -0.04 2.99 2.58 2prfA6 LYS 81 HE3 -0.02 0.07 0.00 -0.04 2.99 3.00 2prfA6 GLY 82 H -0.11 0.10 -0.02 -0.55 8.43 7.85 2prfA6 GLY 82 HA2 -0.03 0.07 0.31 -0.51 4.01 3.85 2prfA6 GLY 82 HA3 -0.04 0.13 0.69 -0.51 4.01 4.28 2prfA6 SER 83 H -0.06 0.10 0.07 -0.55 8.46 8.03 2prfA6 SER 83 HA -0.03 0.22 0.75 -0.75 4.49 4.67 2prfA6 SER 83 HB2 -0.03 -0.07 0.08 -0.04 3.95 3.88 2prfA6 SER 83 HB3 -0.03 0.05 0.08 -0.04 3.93 3.99 2prfA6 ALA 84 H -0.11 -0.03 0.10 -0.55 8.40 7.81 2prfA6 ALA 84 HA -0.28 0.37 0.88 -0.75 4.34 4.55 2prfA6 ALA 84 HB3 -0.11 -0.00 0.06 -0.04 1.41 1.31 2prfA6 GLY 85 H -0.87 0.31 0.19 -0.55 8.43 7.51 2prfA6 GLY 85 HA2 -0.25 0.04 0.94 -0.51 4.01 4.23 2prfA6 GLY 85 HA3 -0.42 0.09 0.24 -0.51 4.01 3.41 2prfA6 VAL 86 H 0.04 0.50 0.21 -0.55 8.24 8.44 2prfA6 VAL 86 HA 0.21 0.25 0.87 -0.75 4.13 4.70 2prfA6 VAL 86 HB 0.26 -0.04 -0.10 -0.04 2.12 2.20 2prfA6 VAL 86 HG13 0.27 -0.02 0.05 -0.04 0.97 1.22 2prfA6 VAL 86 HG23 0.19 -0.02 -0.18 -0.04 0.95 0.90 2prfA6 ILE 87 H 0.27 0.15 0.13 -0.55 8.25 8.26 2prfA6 ILE 87 HA 0.43 0.18 0.94 -0.75 4.18 4.97 2prfA6 ILE 87 HB 0.28 -0.06 0.27 -0.04 1.89 2.34 2prfA6 ILE 87 HG12 0.26 0.00 -0.08 -0.04 1.49 1.62 2prfA6 ILE 87 HG13 0.33 0.05 -0.30 -0.04 1.21 1.25 2prfA6 ILE 87 HG23 0.40 0.01 -0.16 -0.04 0.93 1.14 2prfA6 ILE 87 HD13 -0.11 -0.00 -0.23 -0.04 0.88 0.51 2prfA6 THR 88 H 0.00 0.43 0.15 -0.55 8.28 8.32 2prfA6 THR 88 HA -0.05 0.47 0.92 -0.75 4.39 4.97 2prfA6 THR 88 HB -0.07 0.01 0.06 -0.04 4.32 4.28 2prfA6 THR 88 HG23 0.02 -0.07 -0.01 -0.04 1.22 1.12 2prfA6 VAL 89 H -0.10 0.36 0.24 -0.55 8.24 8.19 2prfA6 VAL 89 HA -0.08 0.11 0.97 -0.75 4.13 4.37 2prfA6 VAL 89 HB 0.07 -0.09 0.03 -0.04 2.12 2.09 2prfA6 VAL 89 HG13 0.19 0.01 -0.00 -0.04 0.97 1.12 2prfA6 VAL 89 HG23 0.30 0.01 -0.31 -0.04 0.95 0.91 2prfA6 LYS 90 H -0.02 0.29 0.26 -0.55 8.42 8.39 2prfA6 LYS 90 HA -0.10 0.18 0.94 -0.75 4.32 4.58 2prfA6 LYS 90 HB2 -0.04 0.04 0.10 -0.04 1.87 1.93 2prfA6 LYS 90 HB3 -0.12 0.08 -0.01 -0.04 1.79 1.71 2prfA6 LYS 90 HG2 -0.09 0.01 0.01 -0.04 1.46 1.35 2prfA6 LYS 90 HG3 0.04 -0.02 -0.09 -0.04 1.46 1.34 2prfA6 LYS 90 HD2 -0.30 0.04 -0.01 -0.04 1.69 1.38 2prfA6 LYS 90 HD3 -0.77 -0.03 -0.07 -0.04 1.68 0.78 2prfA6 LYS 90 HE2 -0.87 -0.00 -0.03 -0.04 2.99 2.04 2prfA6 LYS 90 HE3 -0.35 -0.03 -0.03 -0.04 2.99 2.54 2prfA6 THR 91 H -0.13 0.23 0.15 -0.55 8.28 7.98 2prfA6 THR 91 HA 0.04 0.23 0.79 -0.75 4.39 4.69 2prfA6 THR 91 HB 0.19 -0.04 0.12 -0.04 4.32 4.54 2prfA6 THR 91 HG23 0.12 0.08 -0.39 -0.04 1.22 0.99 2prfA6 SER 92 H 0.10 0.10 0.13 -0.55 8.46 8.25 2prfA6 SER 92 HA -0.00 0.17 0.67 -0.75 4.49 4.58 2prfA6 SER 92 HB2 0.06 0.07 0.09 -0.04 3.95 4.12 2prfA6 SER 92 HB3 0.10 -0.10 0.15 -0.04 3.93 4.03 2prfA6 LYS 93 H 0.06 -0.06 -0.17 -0.55 8.42 7.69 2prfA6 LYS 93 HA -0.02 0.10 0.49 -0.75 4.32 4.14 2prfA6 LYS 93 HB2 0.14 0.33 0.03 -0.04 1.87 2.33 2prfA6 LYS 93 HB3 0.14 -0.08 0.24 -0.04 1.79 2.06 2prfA6 LYS 93 HG2 0.03 -0.08 0.16 -0.04 1.46 1.53 2prfA6 LYS 93 HG3 0.04 0.18 -0.19 -0.04 1.46 1.45 2prfA6 LYS 93 HD2 0.08 0.09 0.04 -0.04 1.69 1.86 2prfA6 LYS 93 HD3 0.08 -0.09 0.05 -0.04 1.68 1.68 2prfA6 LYS 93 HE2 0.03 0.04 0.03 -0.04 2.99 3.05 2prfA6 LYS 93 HE3 0.04 0.00 0.02 -0.04 2.99 3.01 2prfA6 SER 94 H -0.16 0.22 -0.07 -0.55 8.46 7.91 2prfA6 SER 94 HA -0.26 -0.06 0.37 -0.75 4.49 3.79 2prfA6 SER 94 HB2 -0.20 0.10 0.12 -0.04 3.95 3.93 2prfA6 SER 94 HB3 -0.93 -0.13 -0.50 -0.04 3.93 2.33 2prfA6 ILE 95 H -0.37 0.21 -0.03 -0.55 8.25 7.52 2prfA6 ILE 95 HA -0.24 0.28 1.03 -0.75 4.18 4.50 2prfA6 ILE 95 HB -0.22 0.44 0.16 -0.04 1.89 2.23 2prfA6 ILE 95 HG12 -0.01 0.01 -0.08 -0.04 1.49 1.38 2prfA6 ILE 95 HG13 -0.16 -0.11 -0.49 -0.04 1.21 0.42 2prfA6 ILE 95 HG23 -0.11 -0.00 -0.09 -0.04 0.93 0.69 2prfA6 ILE 95 HD13 -0.03 0.01 -0.10 -0.04 0.88 0.72 2prfA6 LEU 96 H -0.28 0.54 0.28 -0.55 8.37 8.36 2prfA6 LEU 96 HA -0.45 0.07 0.96 -0.75 4.35 4.18 2prfA6 LEU 96 HB2 -0.79 0.00 0.03 -0.04 1.64 0.84 2prfA6 LEU 96 HB3 -1.83 -0.03 0.04 -0.04 1.64 -0.23 2prfA6 LEU 96 HG -0.77 -0.00 -0.15 -0.04 1.64 0.67 2prfA6 LEU 96 HD13 -0.38 -0.03 -0.46 -0.04 0.93 0.02 2prfA6 LEU 96 HD23 -0.23 0.01 -0.16 -0.04 0.89 0.47 2prfA6 VAL 97 H -0.35 0.16 0.15 -0.55 8.24 7.64 2prfA6 VAL 97 HA -0.00 0.31 0.74 -0.75 4.13 4.42 2prfA6 VAL 97 HB 0.02 0.28 0.22 -0.04 2.12 2.60 2prfA6 VAL 97 HG13 0.17 -0.07 -0.27 -0.04 0.97 0.77 2prfA6 VAL 97 HG23 -0.01 0.04 -0.17 -0.04 0.95 0.76 2prfA6 GLY 98 H 0.17 0.23 0.20 -0.55 8.43 8.48 2prfA6 GLY 98 HA2 0.23 0.20 0.94 -0.51 4.01 4.87 2prfA6 GLY 98 HA3 0.25 0.07 0.37 -0.51 4.01 4.19 2prfA6 VAL 99 H 0.16 0.24 -0.08 -0.55 8.24 8.02 2prfA6 VAL 99 HA 0.13 0.38 0.93 -0.75 4.13 4.81 2prfA6 VAL 99 HB -0.16 0.00 -0.14 -0.04 2.12 1.78 2prfA6 VAL 99 HG13 0.03 0.00 -0.12 -0.04 0.97 0.85 2prfA6 VAL 99 HG23 0.03 -0.02 -0.25 -0.04 0.95 0.66 2prfA6 TYR 100 H -0.35 0.36 0.31 -0.55 8.29 8.06 2prfA6 TYR 100 HA -0.01 0.09 0.76 -0.75 4.56 4.65 2prfA6 TYR 100 HB2 0.00 -0.14 0.27 -0.04 3.06 3.15 2prfA6 TYR 100 HB3 0.02 -0.04 0.06 -0.04 2.98 2.99 2prfA6 TYR 100 HD2 0.03 0.05 -0.26 -0.04 7.15 6.93 2prfA6 TYR 100 HE2 0.04 0.03 -0.33 -0.04 6.85 6.56 2prfA6 ASN 101 H 0.16 0.02 0.21 -0.55 8.53 8.37 2prfA6 ASN 101 HA -0.10 0.25 0.93 -0.75 4.76 5.09 2prfA6 ASN 101 HB2 0.02 -0.18 0.21 -0.04 2.88 2.89 2prfA6 ASN 101 HB3 -0.02 0.04 0.16 -0.04 2.79 2.94 2prfA6 ASN 101 HD21 0.01 -0.01 0.06 -0.04 7.03 7.05 2prfA6 ASN 101 HD22 0.01 0.13 0.03 -0.04 7.74 7.86 2prfA6 GLU 102 H 0.00 0.07 0.21 -0.55 8.60 8.34 2prfA6 GLU 102 HA 0.05 0.24 0.61 -0.75 4.29 4.44 2prfA6 GLU 102 HB2 -0.00 -0.08 0.22 -0.04 2.09 2.19 2prfA6 GLU 102 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 2prfA6 GLU 102 HG2 0.02 0.00 0.11 -0.04 2.34 2.43 2prfA6 GLU 102 HG3 0.02 0.12 0.18 -0.04 2.34 2.62 2prfA6 LYS 103 H 0.04 -0.08 -0.19 -0.55 8.42 7.64 2prfA6 LYS 103 HA 0.02 0.09 0.44 -0.75 4.32 4.12 2prfA6 LYS 103 HB2 0.03 -0.10 0.12 -0.04 1.87 1.88 2prfA6 LYS 103 HB3 0.02 0.05 -0.03 -0.04 1.79 1.79 2prfA6 LYS 103 HG2 0.01 0.03 0.04 -0.04 1.46 1.51 2prfA6 LYS 103 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 2prfA6 LYS 103 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 2prfA6 LYS 103 HD3 0.02 -0.04 0.07 -0.04 1.68 1.68 2prfA6 LYS 103 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 2prfA6 LYS 103 HE3 0.01 0.02 0.03 -0.04 2.99 3.00 2prfA6 ILE 104 H 0.12 -0.05 -0.25 -0.55 8.25 7.52 2prfA6 ILE 104 HA 0.01 0.06 0.53 -0.75 4.18 4.02 2prfA6 ILE 104 HB 0.19 0.08 0.00 -0.04 1.89 2.12 2prfA6 ILE 104 HG12 0.12 -0.16 0.11 -0.04 1.49 1.52 2prfA6 ILE 104 HG13 0.15 -0.21 0.17 -0.04 1.21 1.27 2prfA6 ILE 104 HG23 -0.17 0.04 0.05 -0.04 0.93 0.81 2prfA6 ILE 104 HD13 0.01 0.03 -0.11 -0.04 0.88 0.77 2prfA6 GLN 105 H -0.05 0.06 0.18 -0.55 8.47 8.11 2prfA6 GLN 105 HA 0.01 0.33 0.77 -0.75 4.36 4.72 2prfA6 GLN 105 HB2 -0.04 0.00 0.22 -0.04 2.15 2.29 2prfA6 GLN 105 HB3 -0.04 -0.33 0.09 -0.04 2.02 1.70 2prfA6 GLN 105 HG2 -0.00 0.08 0.09 -0.04 2.40 2.53 2prfA6 GLN 105 HG3 -0.00 0.13 -0.01 -0.04 2.39 2.47 2prfA6 GLN 105 HE21 -0.02 -0.13 0.06 -0.04 6.97 6.84 2prfA6 GLN 105 HE22 -0.02 0.04 0.03 -0.04 7.69 7.71 2prfA6 PRO 106 HA -0.06 0.14 0.29 -0.51 4.44 4.29 2prfA6 PRO 106 HB2 0.03 0.03 -0.08 -0.04 2.28 2.22 2prfA6 PRO 106 HB3 0.13 0.08 0.02 -0.04 2.02 2.21 2prfA6 PRO 106 HG2 0.03 0.02 0.06 -0.04 2.03 2.11 2prfA6 PRO 106 HG3 0.08 0.12 0.06 -0.04 2.03 2.25 2prfA6 PRO 106 HD2 0.01 0.02 0.25 -0.04 3.68 3.92 2prfA6 PRO 106 HD3 0.07 0.40 0.28 -0.04 3.65 4.35 2prfA6 GLY 107 H -0.04 0.07 -0.26 -0.55 8.43 7.65 2prfA6 GLY 107 HA2 -0.08 0.22 0.65 -0.51 4.01 4.28 2prfA6 GLY 107 HA3 -0.05 0.06 0.27 -0.51 4.01 3.78 2prfA6 THR 108 H -0.07 0.07 -0.04 -0.55 8.28 7.69 2prfA6 THR 108 HA -0.07 0.09 0.49 -0.75 4.39 4.15 2prfA6 THR 108 HB -0.07 -0.02 0.19 -0.04 4.32 4.38 2prfA6 THR 108 HG23 -0.06 0.02 -0.06 -0.04 1.22 1.07 2prfA6 ALA 109 H -0.15 0.47 -0.06 -0.55 8.40 8.11 2prfA6 ALA 109 HA -0.13 0.01 0.44 -0.75 4.34 3.91 2prfA6 ALA 109 HB3 -0.36 0.07 0.09 -0.04 1.41 1.16 2prfA6 ALA 110 H -0.16 0.13 -1.13 -0.55 8.40 6.69 2prfA6 ALA 110 HA -0.27 0.09 0.60 -0.75 4.34 4.01 2prfA6 ALA 110 HB3 -0.40 0.10 0.07 -0.04 1.41 1.14 2prfA6 ASN 111 H -0.10 0.37 -0.04 -0.55 8.53 8.21 2prfA6 ASN 111 HA -0.04 0.10 0.64 -0.75 4.76 4.71 2prfA6 ASN 111 HB2 -0.06 0.08 0.25 -0.04 2.88 3.11 2prfA6 ASN 111 HB3 -0.04 -0.02 0.01 -0.04 2.79 2.70 2prfA6 ASN 111 HD21 -0.08 0.15 0.02 -0.04 7.03 7.08 2prfA6 ASN 111 HD22 -0.05 -0.02 -0.02 -0.04 7.74 7.61 2prfA6 VAL 112 H -0.07 0.49 0.06 -0.55 8.24 8.18 2prfA6 VAL 112 HA -0.07 0.05 0.44 -0.75 4.13 3.80 2prfA6 VAL 112 HB -0.07 0.05 0.06 -0.04 2.12 2.12 2prfA6 VAL 112 HG13 -0.11 0.00 0.03 -0.04 0.97 0.85 2prfA6 VAL 112 HG23 -0.07 -0.01 0.04 -0.04 0.95 0.86 2prfA6 VAL 113 H -0.01 0.25 -0.43 -0.55 8.24 7.50 2prfA6 VAL 113 HA 0.03 0.04 0.45 -0.75 4.13 3.90 2prfA6 VAL 113 HB 0.15 0.12 0.03 -0.04 2.12 2.38 2prfA6 VAL 113 HG13 0.65 -0.03 -0.11 -0.04 0.97 1.45 2prfA6 VAL 113 HG23 0.15 -0.03 0.00 -0.04 0.95 1.03 2prfA6 GLU 114 H 0.05 0.21 -0.59 -0.55 8.60 7.73 2prfA6 GLU 114 HA 0.20 0.03 0.36 -0.75 4.29 4.13 2prfA6 GLU 114 HB2 0.04 0.33 0.29 -0.04 2.09 2.70 2prfA6 GLU 114 HB3 0.05 -0.02 0.07 -0.04 1.99 2.05 2prfA6 GLU 114 HG2 0.14 -0.05 0.04 -0.04 2.34 2.43 2prfA6 GLU 114 HG3 0.16 0.01 0.05 -0.04 2.34 2.52 2prfA6 LYS 115 H 0.01 0.41 -0.16 -0.55 8.42 8.13 2prfA6 LYS 115 HA 0.06 0.03 0.43 -0.75 4.32 4.08 2prfA6 LYS 115 HB2 -0.04 -0.03 0.03 -0.04 1.87 1.80 2prfA6 LYS 115 HB3 -0.02 0.05 0.10 -0.04 1.79 1.88 2prfA6 LYS 115 HG2 -0.09 0.23 0.11 -0.04 1.46 1.67 2prfA6 LYS 115 HG3 -0.18 -0.02 -0.24 -0.04 1.46 0.98 2prfA6 LYS 115 HD2 -0.07 0.00 0.03 -0.04 1.69 1.61 2prfA6 LYS 115 HD3 -0.14 -0.00 0.02 -0.04 1.68 1.51 2prfA6 LYS 115 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 2prfA6 LYS 115 HE3 -0.09 -0.01 -0.02 -0.04 2.99 2.83 2prfA6 LEU 116 H -0.08 0.33 -0.41 -0.55 8.37 7.66 2prfA6 LEU 116 HA -0.27 -0.02 0.30 -0.75 4.35 3.61 2prfA6 LEU 116 HB2 -0.36 0.12 0.18 -0.04 1.64 1.54 2prfA6 LEU 116 HB3 -0.97 0.04 -0.04 -0.04 1.64 0.63 2prfA6 LEU 116 HG -1.23 -0.02 -0.01 -0.04 1.64 0.35 2prfA6 LEU 116 HD13 -0.77 -0.03 -0.06 -0.04 0.93 0.04 2prfA6 LEU 116 HD23 -0.28 0.00 0.03 -0.04 0.89 0.61 2prfA6 ALA 117 H 0.19 0.44 -0.50 -0.55 8.40 7.98 2prfA6 ALA 117 HA 0.48 -0.03 0.43 -0.75 4.34 4.47 2prfA6 ALA 117 HB3 0.36 0.06 -0.03 -0.04 1.41 1.76 2prfA6 ASP 118 H 0.16 0.33 -0.09 -0.55 8.40 8.24 2prfA6 ASP 118 HA 0.14 -0.01 0.33 -0.75 4.63 4.34 2prfA6 ASP 118 HB2 0.13 0.10 0.26 -0.04 2.71 3.17 2prfA6 ASP 118 HB3 0.19 -0.04 -0.00 -0.04 2.70 2.81 2prfA6 TYR 119 H 0.27 0.35 -0.86 -0.55 8.29 7.49 2prfA6 TYR 119 HA 0.01 0.09 0.63 -0.75 4.56 4.53 2prfA6 TYR 119 HB2 -0.02 0.21 0.12 -0.04 3.06 3.33 2prfA6 TYR 119 HB3 -0.04 -0.05 -0.02 -0.04 2.98 2.83 2prfA6 TYR 119 HD2 -0.01 -0.03 -0.15 -0.04 7.15 6.92 2prfA6 TYR 119 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.76 2prfA6 LEU 120 H 0.21 0.35 0.08 -0.55 8.37 8.47 2prfA6 LEU 120 HA -0.02 0.06 0.65 -0.75 4.35 4.29 2prfA6 LEU 120 HB2 0.31 0.11 0.13 -0.04 1.64 2.15 2prfA6 LEU 120 HB3 -0.29 -0.12 0.16 -0.04 1.64 1.35 2prfA6 LEU 120 HG -0.13 0.02 -0.05 -0.04 1.64 1.44 2prfA6 LEU 120 HD13 -0.01 0.06 -0.08 -0.04 0.93 0.87 2prfA6 LEU 120 HD23 -0.84 -0.01 0.05 -0.04 0.89 0.06 2prfA6 ILE 121 H 0.15 0.32 -0.72 -0.55 8.25 7.45 2prfA6 ILE 121 HA 0.19 -0.03 0.66 -0.75 4.18 4.25 2prfA6 ILE 121 HB 0.14 0.11 -0.03 -0.04 1.89 2.07 2prfA6 ILE 121 HG12 0.12 -0.02 -0.01 -0.04 1.49 1.54 2prfA6 ILE 121 HG13 0.22 -0.07 -0.17 -0.04 1.21 1.15 2prfA6 ILE 121 HG23 0.08 -0.00 -0.13 -0.04 0.93 0.83 2prfA6 ILE 121 HD13 0.15 -0.01 -0.38 -0.04 0.88 0.60 2prfA6 GLY 122 H 0.05 0.24 -0.19 -0.55 8.43 7.98 2prfA6 GLY 122 HA2 0.02 0.11 0.46 -0.51 4.01 4.09 2prfA6 GLY 122 HA3 -0.00 0.05 0.30 -0.51 4.01 3.84 2prfA6 GLN 123 H 0.02 0.07 -0.15 -0.55 8.47 7.86 2prfA6 GLN 123 HA 0.01 0.17 0.55 -0.75 4.36 4.33 2prfA6 GLN 123 HB2 -0.02 -0.08 -0.01 -0.04 2.15 2.00 2prfA6 GLN 123 HB3 -0.00 0.02 -0.01 -0.04 2.02 1.99 2prfA6 GLN 123 HG2 -0.02 -0.04 -0.09 -0.04 2.40 2.21 2prfA6 GLN 123 HG3 -0.05 0.02 0.03 -0.04 2.39 2.35 2prfA6 GLN 123 HE21 -0.02 0.02 -0.06 -0.04 6.97 6.86 2prfA6 GLN 123 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 2prfA6 GLY 124 H 0.10 0.07 -0.42 -0.55 8.43 7.64 2prfA6 GLY 124 HA2 0.20 -0.10 0.32 -0.51 4.01 3.92 2prfA6 GLY 124 HA3 0.11 0.18 0.50 -0.51 4.01 4.30 2prfA6 PHE 125 H 0.23 0.24 0.01 -0.55 8.34 8.26 2prfA6 PHE 125 HA 0.09 0.00 0.15 -0.75 4.62 4.11 2prfA6 PHE 125 HB2 0.14 -0.05 -0.60 -0.04 3.15 2.60 2prfA6 PHE 125 HB3 0.22 0.05 0.05 -0.04 3.06 3.33 2prfA6 PHE 125 HD2 0.21 0.00 -0.04 -0.04 7.28 7.41 2prfA6 PHE 125 HE2 0.25 0.02 -0.10 -0.04 7.38 7.51 2prfA6 PHE 125 HZ 0.49 -0.01 -0.17 -0.04 7.32 7.59