============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 2 0.900 -27.401 33.842 114.491 -99.200 -91.000 TRP 5 1.040 -20.563 35.644 112.029 -99.200 -91.000 TRP6 5 1.020 -19.004 34.844 110.436 -99.200 -91.000 HIS 9 0.900 -22.156 31.921 107.389 -99.200 -91.000 TYR 11 0.840 -17.341 32.720 101.144 -99.200 -91.000 PHE 30 1.000 -14.947 44.164 113.105 -99.200 -91.000 HIS 43 0.900 8.326 45.576 89.372 -99.200 -91.000 HIS 47 0.900 -0.739 42.693 88.468 -99.200 -91.000 PHE 52 1.000 -11.225 48.575 94.302 -99.200 -91.000 PHE 59 1.000 -17.522 49.965 101.035 -99.200 -91.000 TYR 61 0.840 -19.042 39.193 102.238 -99.200 -91.000 PHE 79 1.000 -2.821 50.081 95.771 -99.200 -91.000 PHE 84 1.000 7.352 41.258 98.737 -99.200 -91.000 HIS 97 0.900 -22.788 59.037 108.743 -99.200 -91.000 TYR 105 0.840 -19.744 50.641 106.166 -99.200 -91.000 PHE 120 1.000 -11.706 50.417 99.825 -99.200 -91.000 HIS 125 0.900 -27.159 54.978 96.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1psuB1 SER 2 HA 0.09 0.03 0.26 -0.75 4.49 4.12 1psuB1 SER 2 HB2 0.12 0.03 0.10 -0.04 3.95 4.16 1psuB1 SER 2 HB3 0.18 -0.04 0.07 -0.04 3.93 4.10 1psuB1 HIS 3 H 0.24 0.21 0.13 -0.55 8.41 8.46 1psuB1 HIS 3 HA 0.23 0.09 0.44 -0.75 4.63 4.64 1psuB1 HIS 3 HB2 0.09 0.02 0.14 -0.04 3.26 3.47 1psuB1 HIS 3 HB3 0.08 -0.01 0.12 -0.04 3.20 3.35 1psuB1 HIS 3 HD2 0.06 0.00 -0.07 -0.04 6.97 6.91 1psuB1 HIS 3 HE1 0.04 0.02 -0.00 -0.04 7.75 7.76 1psuB1 LYS 4 H 0.12 0.15 -0.10 -0.55 8.42 8.04 1psuB1 LYS 4 HA -0.03 0.06 0.45 -0.75 4.32 4.05 1psuB1 LYS 4 HB2 0.04 0.01 0.07 -0.04 1.87 1.95 1psuB1 LYS 4 HB3 0.02 0.10 -0.01 -0.04 1.79 1.86 1psuB1 LYS 4 HG2 0.06 0.01 0.02 -0.04 1.46 1.51 1psuB1 LYS 4 HG3 0.09 -0.08 0.06 -0.04 1.46 1.49 1psuB1 LYS 4 HD2 0.04 0.01 0.03 -0.04 1.69 1.73 1psuB1 LYS 4 HD3 0.03 0.07 0.01 -0.04 1.68 1.75 1psuB1 LYS 4 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 1psuB1 LYS 4 HE3 0.05 0.00 0.01 -0.04 2.99 3.00 1psuB1 ALA 5 H 0.04 0.04 -0.30 -0.55 8.40 7.63 1psuB1 ALA 5 HA -0.05 0.21 0.43 -0.75 4.34 4.19 1psuB1 ALA 5 HB3 -0.09 0.05 -0.03 -0.04 1.41 1.30 1psuB1 TRP 6 H 0.15 0.52 -0.22 -0.55 7.97 7.87 1psuB1 TRP 6 HA -0.19 0.04 0.39 -0.75 4.62 4.11 1psuB1 TRP 6 HB2 -0.07 0.06 0.16 -0.04 3.23 3.35 1psuB1 TRP 6 HB3 -0.11 -0.04 -0.04 -0.04 3.23 3.00 1psuB1 TRP 6 HD1 0.03 0.01 -0.13 -0.04 7.22 7.10 1psuB1 TRP 6 HE1 0.02 -0.03 -0.02 -0.04 10.20 10.13 1psuB1 TRP 6 HE3 -0.81 -0.04 0.01 -0.04 7.59 6.71 1psuB1 TRP 6 HZ2 -0.02 0.08 -0.29 -0.04 7.44 7.16 1psuB1 TRP 6 HZ3 -0.24 0.02 -0.07 -0.04 7.13 6.79 1psuB1 TRP 6 HH2 -0.10 0.13 -0.37 -0.04 7.19 6.82 1psuB1 GLN 7 H 0.01 0.48 -0.16 -0.55 8.47 8.26 1psuB1 GLN 7 HA 0.14 -0.02 0.41 -0.75 4.36 4.14 1psuB1 GLN 7 HB2 -0.02 0.13 0.18 -0.04 2.15 2.39 1psuB1 GLN 7 HB3 0.01 -0.06 0.02 -0.04 2.02 1.96 1psuB1 GLN 7 HG2 -0.16 -0.07 0.05 -0.04 2.40 2.18 1psuB1 GLN 7 HG3 -0.37 0.45 0.17 -0.04 2.39 2.58 1psuB1 GLN 7 HE21 0.06 -0.04 -0.05 -0.04 6.97 6.89 1psuB1 GLN 7 HE22 -0.20 -0.02 -0.29 -0.04 7.69 7.14 1psuB1 ASN 8 H 0.00 0.59 -0.13 -0.55 8.53 8.44 1psuB1 ASN 8 HA 0.01 -0.03 0.39 -0.75 4.76 4.38 1psuB1 ASN 8 HB2 -0.04 0.14 0.10 -0.04 2.88 3.04 1psuB1 ASN 8 HB3 -0.05 -0.05 -0.05 -0.04 2.79 2.60 1psuB1 ASN 8 HD21 -0.01 -0.14 -0.24 -0.04 7.03 6.60 1psuB1 ASN 8 HD22 -0.03 0.21 -0.09 -0.04 7.74 7.79 1psuB1 ALA 9 H -0.03 0.57 -0.14 -0.55 8.40 8.25 1psuB1 ALA 9 HA 0.21 -0.02 0.36 -0.75 4.34 4.14 1psuB1 ALA 9 HB3 -0.15 -0.00 0.07 -0.04 1.41 1.28 1psuB1 HIS 10 H 0.07 0.66 -0.12 -0.55 8.41 8.47 1psuB1 HIS 10 HA 0.21 -0.02 0.42 -0.75 4.63 4.49 1psuB1 HIS 10 HB2 0.12 0.11 0.14 -0.04 3.26 3.59 1psuB1 HIS 10 HB3 0.11 -0.10 -0.00 -0.04 3.20 3.17 1psuB1 HIS 10 HD2 0.10 -0.06 -0.13 -0.04 6.97 6.84 1psuB1 HIS 10 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 1psuB1 ALA 11 H 0.15 0.46 -0.31 -0.55 8.40 8.16 1psuB1 ALA 11 HA 0.10 -0.03 0.31 -0.75 4.34 3.97 1psuB1 ALA 11 HB3 0.05 0.02 0.09 -0.04 1.41 1.54 1psuB1 TYR 13 HA 0.22 -0.15 0.29 -0.75 4.56 4.16 1psuB1 TYR 13 HB2 0.19 0.11 0.11 -0.04 3.06 3.42 1psuB1 TYR 13 HB3 0.18 0.04 0.06 -0.04 2.98 3.22 1psuB1 TYR 13 HD2 0.04 -0.01 -0.05 -0.04 7.15 7.10 1psuB1 TYR 13 HE2 0.00 0.06 -0.02 -0.04 6.85 6.84 1psuB1 GLU 14 H 0.20 0.57 -0.58 -0.55 8.60 8.23 1psuB1 GLU 14 HA 0.04 -0.02 0.37 -0.75 4.29 3.92 1psuB1 GLU 14 HB2 0.07 0.16 0.09 -0.04 2.09 2.37 1psuB1 GLU 14 HB3 0.04 -0.12 0.04 -0.04 1.99 1.92 1psuB1 GLU 14 HG2 0.10 -0.13 0.05 -0.04 2.34 2.32 1psuB1 GLU 14 HG3 0.17 0.53 0.13 -0.04 2.34 3.12 1psuB1 ASN 15 H 0.02 0.28 -0.15 -0.55 8.53 8.13 1psuB1 ASN 15 HA -0.03 0.17 0.87 -0.75 4.76 5.02 1psuB1 ASN 15 HB2 -0.01 0.04 0.11 -0.04 2.88 2.97 1psuB1 ASN 15 HB3 -0.02 -0.09 0.19 -0.04 2.79 2.83 1psuB1 ASN 15 HD21 0.01 -0.03 0.00 -0.04 7.03 6.97 1psuB1 ASN 15 HD22 0.00 0.12 0.04 -0.04 7.74 7.87 1psuB1 ASP 16 H -0.12 0.67 -0.34 -0.55 8.40 8.07 1psuB1 ASP 16 HA -0.03 0.12 0.92 -0.75 4.63 4.88 1psuB1 ASP 16 HB2 0.05 0.13 0.04 -0.04 2.71 2.89 1psuB1 ASP 16 HB3 -0.15 0.06 0.27 -0.04 2.70 2.83 1psuB1 ALA 17 H -0.04 0.28 -0.04 -0.55 8.40 8.05 1psuB1 ALA 17 HA -0.06 0.13 0.40 -0.75 4.34 4.05 1psuB1 ALA 17 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 1psuB1 CYS 18 H -0.02 0.10 -0.09 -0.55 8.50 7.95 1psuB1 CYS 18 HA 0.00 0.09 0.37 -0.75 4.58 4.29 1psuB1 CYS 18 HB2 0.01 -0.01 0.04 -0.04 2.97 2.97 1psuB1 CYS 18 HB3 0.02 0.05 -0.04 -0.04 2.97 2.96 1psuB1 ALA 19 H -0.00 0.07 -0.29 -0.55 8.40 7.64 1psuB1 ALA 19 HA 0.04 0.05 0.34 -0.75 4.34 4.01 1psuB1 ALA 19 HB3 0.06 0.06 0.06 -0.04 1.41 1.56 1psuB1 LYS 20 H -0.12 0.48 -0.04 -0.55 8.42 8.18 1psuB1 LYS 20 HA -0.01 0.09 0.44 -0.75 4.32 4.09 1psuB1 LYS 20 HB2 -0.09 0.00 0.14 -0.04 1.87 1.89 1psuB1 LYS 20 HB3 -0.06 -0.04 0.04 -0.04 1.79 1.69 1psuB1 LYS 20 HG2 -0.49 -0.00 0.06 -0.04 1.46 0.99 1psuB1 LYS 20 HG3 -0.35 0.28 0.11 -0.04 1.46 1.46 1psuB1 LYS 20 HD2 -0.11 -0.07 -0.01 -0.04 1.69 1.46 1psuB1 LYS 20 HD3 -0.10 -0.05 0.01 -0.04 1.68 1.49 1psuB1 LYS 20 HE2 -0.10 -0.06 0.01 -0.04 2.99 2.79 1psuB1 LYS 20 HE3 -0.47 0.06 -0.03 -0.04 2.99 2.51 1psuB1 ALA 21 H -0.02 0.62 -0.12 -0.55 8.40 8.34 1psuB1 ALA 21 HA 0.00 -0.01 0.38 -0.75 4.34 3.95 1psuB1 ALA 21 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.45 1psuB1 LEU 22 H 0.01 0.36 -0.44 -0.55 8.37 7.76 1psuB1 LEU 22 HA 0.02 0.05 0.67 -0.75 4.35 4.34 1psuB1 LEU 22 HB2 0.03 0.12 0.11 -0.04 1.64 1.85 1psuB1 LEU 22 HB3 0.03 -0.03 0.02 -0.04 1.64 1.61 1psuB1 LEU 22 HG 0.03 -0.02 -0.06 -0.04 1.64 1.55 1psuB1 LEU 22 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.79 1psuB1 LEU 22 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 1psuB1 GLY 23 H 0.03 0.47 -0.32 -0.55 8.43 8.06 1psuB1 GLY 23 HA2 0.05 -0.01 0.33 -0.51 4.01 3.88 1psuB1 GLY 23 HA3 0.03 0.02 0.50 -0.51 4.01 4.05 1psuB1 ILE 24 H 0.07 0.56 0.01 -0.55 8.25 8.33 1psuB1 ILE 24 HA 0.02 0.38 0.78 -0.75 4.18 4.61 1psuB1 ILE 24 HB 0.08 -0.12 0.07 -0.04 1.89 1.87 1psuB1 ILE 24 HG12 0.01 0.05 -0.15 -0.04 1.49 1.35 1psuB1 ILE 24 HG13 0.03 0.05 -0.22 -0.04 1.21 1.02 1psuB1 ILE 24 HG23 -0.03 -0.03 -0.17 -0.04 0.93 0.66 1psuB1 ILE 24 HD13 0.01 -0.05 -0.12 -0.04 0.88 0.68 1psuB1 ASP 25 H -0.01 0.61 0.30 -0.55 8.40 8.75 1psuB1 ASP 25 HA -0.11 0.18 0.96 -0.75 4.63 4.91 1psuB1 ASP 25 HB2 -0.02 -0.01 0.07 -0.04 2.71 2.71 1psuB1 ASP 25 HB3 -0.05 0.02 -0.07 -0.04 2.70 2.56 1psuB1 ILE 26 H -0.33 0.20 0.15 -0.55 8.25 7.72 1psuB1 ILE 26 HA -0.24 0.16 0.91 -0.75 4.18 4.27 1psuB1 ILE 26 HB -0.15 -0.00 0.13 -0.04 1.89 1.82 1psuB1 ILE 26 HG12 -0.68 -0.00 -0.07 -0.04 1.49 0.70 1psuB1 ILE 26 HG13 -0.59 -0.05 -0.04 -0.04 1.21 0.49 1psuB1 ILE 26 HG23 -0.50 -0.00 -0.06 -0.04 0.93 0.33 1psuB1 ILE 26 HD13 -0.53 0.01 -0.03 -0.04 0.88 0.29 1psuB1 ILE 27 H -0.08 0.52 0.32 -0.55 8.25 8.47 1psuB1 ILE 27 HA 0.19 0.23 1.01 -0.75 4.18 4.85 1psuB1 ILE 27 HB 0.07 -0.03 0.03 -0.04 1.89 1.92 1psuB1 ILE 27 HG12 -0.04 0.05 -0.23 -0.04 1.49 1.24 1psuB1 ILE 27 HG13 0.01 0.01 -0.23 -0.04 1.21 0.96 1psuB1 ILE 27 HG23 0.01 0.01 -0.25 -0.04 0.93 0.66 1psuB1 ILE 27 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 1psuB1 SER 28 H -0.12 0.32 0.19 -0.55 8.46 8.31 1psuB1 SER 28 HA 0.34 0.20 0.48 -0.75 4.49 4.76 1psuB1 SER 28 HB2 0.14 0.08 -0.26 -0.04 3.95 3.86 1psuB1 SER 28 HB3 0.02 -0.08 -0.00 -0.04 3.93 3.83 1psuB1 ASP 30 HA 0.03 -0.11 0.27 -0.75 4.63 4.07 1psuB1 ASP 30 HB2 0.11 -0.05 0.05 -0.04 2.71 2.77 1psuB1 ASP 30 HB3 0.11 0.05 -0.12 -0.04 2.70 2.70 1psuB1 GLU 31 H 0.04 0.07 0.11 -0.55 8.60 8.26 1psuB1 GLU 31 HA 0.04 0.02 0.43 -0.75 4.29 4.02 1psuB1 GLU 31 HB2 0.03 -0.02 0.13 -0.04 2.09 2.19 1psuB1 GLU 31 HB3 0.02 -0.01 0.16 -0.04 1.99 2.12 1psuB1 GLU 31 HG2 0.03 0.03 -0.21 -0.04 2.34 2.15 1psuB1 GLU 31 HG3 0.03 0.00 -0.03 -0.04 2.34 2.30 1psuB1 GLY 32 H 0.09 0.14 0.26 -0.55 8.43 8.37 1psuB1 GLY 32 HA2 0.30 0.17 0.33 -0.51 4.01 4.30 1psuB1 GLY 32 HA3 0.14 -0.04 0.46 -0.51 4.01 4.06 1psuB1 PHE 33 H 0.14 0.54 -0.02 -0.55 8.34 8.44 1psuB1 PHE 33 HA 0.04 0.30 0.84 -0.75 4.62 5.05 1psuB1 PHE 33 HB2 0.00 0.02 -0.32 -0.04 3.15 2.81 1psuB1 PHE 33 HB3 -0.03 -0.02 -0.23 -0.04 3.06 2.75 1psuB1 PHE 33 HD2 -0.03 0.04 -0.20 -0.04 7.28 7.05 1psuB1 PHE 33 HE2 -0.01 -0.06 -0.14 -0.04 7.38 7.13 1psuB1 PHE 33 HZ -0.01 -0.05 -0.11 -0.04 7.32 7.12 1psuB1 ALA 34 H -0.57 0.45 0.32 -0.55 8.40 8.06 1psuB1 ALA 34 HA -0.41 0.35 0.90 -0.75 4.34 4.43 1psuB1 ALA 34 HB3 -0.20 0.02 -0.03 -0.04 1.41 1.16 1psuB1 VAL 35 H -0.34 0.60 0.29 -0.55 8.24 8.24 1psuB1 VAL 35 HA -0.26 0.31 1.17 -0.75 4.13 4.60 1psuB1 VAL 35 HB -0.10 -0.11 0.09 -0.04 2.12 1.95 1psuB1 VAL 35 HG13 -0.06 0.00 -0.14 -0.04 0.97 0.73 1psuB1 VAL 35 HG23 -0.27 -0.00 -0.15 -0.04 0.95 0.48 1psuB1 VAL 36 H -0.15 0.76 0.43 -0.55 8.24 8.73 1psuB1 VAL 36 HA -0.15 0.27 1.11 -0.75 4.13 4.60 1psuB1 VAL 36 HB -0.16 -0.02 0.04 -0.04 2.12 1.94 1psuB1 VAL 36 HG13 -0.09 -0.02 -0.12 -0.04 0.97 0.70 1psuB1 VAL 36 HG23 -0.27 0.02 -0.21 -0.04 0.95 0.44 1psuB1 THR 37 H -0.07 0.65 0.32 -0.55 8.28 8.64 1psuB1 THR 37 HA -0.03 0.36 1.05 -0.75 4.39 5.02 1psuB1 THR 37 HB -0.02 -0.01 0.10 -0.04 4.32 4.35 1psuB1 THR 37 HG23 -0.00 0.03 0.01 -0.04 1.22 1.21 1psuB1 THR 39 HA 0.02 -0.06 0.42 -0.75 4.39 4.01 1psuB1 THR 39 HB 0.02 0.01 0.07 -0.04 4.32 4.38 1psuB1 THR 39 HG23 0.03 0.01 -0.23 -0.04 1.22 0.98 1psuB1 VAL 40 H 0.03 0.60 0.19 -0.55 8.24 8.51 1psuB1 VAL 40 HA 0.03 0.07 0.55 -0.75 4.13 4.02 1psuB1 VAL 40 HB 0.04 -0.03 0.07 -0.04 2.12 2.16 1psuB1 VAL 40 HG13 0.03 0.01 -0.33 -0.04 0.97 0.65 1psuB1 VAL 40 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.80 1psuB1 THR 41 H 0.03 0.20 0.23 -0.55 8.28 8.19 1psuB1 THR 41 HA 0.03 0.14 0.89 -0.75 4.39 4.70 1psuB1 THR 41 HB 0.03 0.20 0.03 -0.04 4.32 4.54 1psuB1 THR 41 HG23 0.03 -0.02 0.01 -0.04 1.22 1.20 1psuB1 ALA 42 H 0.03 0.16 0.16 -0.55 8.40 8.21 1psuB1 ALA 42 HA 0.03 0.09 0.42 -0.75 4.34 4.13 1psuB1 ALA 42 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 1psuB1 GLN 43 H 0.03 -0.03 -0.47 -0.55 8.47 7.45 1psuB1 GLN 43 HA 0.03 0.13 0.33 -0.75 4.36 4.10 1psuB1 GLN 43 HB2 0.03 0.03 0.06 -0.04 2.15 2.23 1psuB1 GLN 43 HB3 0.03 0.02 0.09 -0.04 2.02 2.11 1psuB1 GLN 43 HG2 0.02 0.03 0.02 -0.04 2.40 2.43 1psuB1 GLN 43 HG3 0.02 0.01 -0.04 -0.04 2.39 2.34 1psuB1 GLN 43 HE21 0.02 -0.01 0.03 -0.04 6.97 6.97 1psuB1 GLN 43 HE22 0.02 0.06 0.02 -0.04 7.69 7.75 1psuB1 LEU 45 HA -0.06 -0.03 0.06 -0.75 4.35 3.57 1psuB1 LEU 45 HB2 0.01 0.10 0.03 -0.04 1.64 1.74 1psuB1 LEU 45 HB3 -0.00 -0.18 -0.14 -0.04 1.64 1.28 1psuB1 LEU 45 HG 0.04 0.13 -0.01 -0.04 1.64 1.75 1psuB1 LEU 45 HD13 0.05 -0.02 0.01 -0.04 0.93 0.92 1psuB1 LEU 45 HD23 0.05 -0.01 -0.47 -0.04 0.89 0.42 1psuB1 ASN 46 H -0.23 0.61 0.19 -0.55 8.53 8.55 1psuB1 ASN 46 HA -0.25 0.23 0.73 -0.75 4.76 4.71 1psuB1 ASN 46 HB2 -0.30 -0.19 0.24 -0.04 2.88 2.59 1psuB1 ASN 46 HB3 -1.01 0.01 0.07 -0.04 2.79 1.82 1psuB1 ASN 46 HD21 -0.09 -0.05 -0.18 -0.04 7.03 6.67 1psuB1 ASN 46 HD22 -0.30 -0.04 -0.17 -0.04 7.74 7.20 1psuB1 GLY 47 H -0.29 0.15 0.15 -0.55 8.43 7.89 1psuB1 GLY 47 HA2 -0.14 0.19 0.48 -0.51 4.01 4.02 1psuB1 GLY 47 HA3 -0.32 0.04 0.38 -0.51 4.01 3.60 1psuB1 HIS 48 H -0.17 -0.04 -0.54 -0.55 8.41 7.11 1psuB1 HIS 48 HA 0.01 0.28 0.82 -0.75 4.63 4.99 1psuB1 HIS 48 HB2 -0.00 -0.06 -0.00 -0.04 3.26 3.16 1psuB1 HIS 48 HB3 0.04 0.06 0.12 -0.04 3.20 3.38 1psuB1 HIS 48 HD2 -0.04 -0.01 -0.05 -0.04 6.97 6.83 1psuB1 HIS 48 HE1 -0.00 0.03 -0.05 -0.04 7.75 7.68 1psuB1 GLN 49 H 0.00 0.37 -0.17 -0.55 8.47 8.12 1psuB1 GLN 49 HA 0.05 0.11 0.26 -0.75 4.36 4.03 1psuB1 GLN 49 HB2 0.12 0.24 0.05 -0.04 2.15 2.52 1psuB1 GLN 49 HB3 0.08 -0.05 0.19 -0.04 2.02 2.20 1psuB1 GLN 49 HG2 0.03 0.02 -0.03 -0.04 2.40 2.38 1psuB1 GLN 49 HG3 0.04 -0.06 -0.31 -0.04 2.39 2.02 1psuB1 GLN 49 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.87 1psuB1 GLN 49 HE22 0.03 0.01 -0.12 -0.04 7.69 7.57 1psuB1 SER 50 H 0.03 -0.15 -0.43 -0.55 8.46 7.36 1psuB1 SER 50 HA 0.01 0.25 0.77 -0.75 4.49 4.77 1psuB1 SER 50 HB2 0.08 0.14 -0.16 -0.04 3.95 3.97 1psuB1 SER 50 HB3 -0.00 -0.10 -0.07 -0.04 3.93 3.71 1psuB1 CYS 51 H -0.11 0.27 0.23 -0.55 8.50 8.34 1psuB1 CYS 51 HA -0.03 0.14 0.44 -0.75 4.58 4.37 1psuB1 CYS 51 HB2 -0.03 0.28 0.19 -0.04 2.97 3.37 1psuB1 CYS 51 HB3 -0.03 -0.15 0.12 -0.04 2.97 2.87 1psuB1 HIS 52 H 0.08 0.23 0.14 -0.55 8.41 8.32 1psuB1 HIS 52 HA -0.04 0.10 0.55 -0.75 4.63 4.49 1psuB1 HIS 52 HB2 0.01 0.12 0.13 -0.04 3.26 3.48 1psuB1 HIS 52 HB3 0.00 -0.21 0.01 -0.04 3.20 2.97 1psuB1 HIS 52 HD2 -0.01 0.23 -0.03 -0.04 6.97 7.12 1psuB1 HIS 52 HE1 -0.04 -0.02 0.05 -0.04 7.75 7.69 1psuB1 GLY 53 H 0.06 0.20 0.17 -0.55 8.43 8.31 1psuB1 GLY 53 HA2 0.07 0.11 0.36 -0.51 4.01 4.05 1psuB1 GLY 53 HA3 -0.06 0.10 0.32 -0.51 4.01 3.86 1psuB1 GLY 54 H 0.09 0.11 -0.17 -0.55 8.43 7.92 1psuB1 GLY 54 HA2 0.14 0.08 0.33 -0.51 4.01 4.04 1psuB1 GLY 54 HA3 0.06 0.10 0.24 -0.51 4.01 3.90 1psuB1 GLN 55 H 0.13 0.14 -0.38 -0.55 8.47 7.81 1psuB1 GLN 55 HA 0.09 0.11 0.44 -0.75 4.36 4.24 1psuB1 GLN 55 HB2 0.11 0.04 0.06 -0.04 2.15 2.31 1psuB1 GLN 55 HB3 0.07 0.07 -0.09 -0.04 2.02 2.02 1psuB1 GLN 55 HG2 0.06 0.10 -0.04 -0.04 2.40 2.48 1psuB1 GLN 55 HG3 0.06 0.03 -0.03 -0.04 2.39 2.40 1psuB1 GLN 55 HE21 0.04 0.03 -0.02 -0.04 6.97 6.98 1psuB1 GLN 55 HE22 0.05 0.09 -0.05 -0.04 7.69 7.74 1psuB1 LEU 56 H 0.17 0.36 -0.18 -0.55 8.37 8.18 1psuB1 LEU 56 HA 0.08 0.08 0.37 -0.75 4.35 4.13 1psuB1 LEU 56 HB2 0.38 0.05 0.06 -0.04 1.64 2.09 1psuB1 LEU 56 HB3 0.20 -0.03 -0.11 -0.04 1.64 1.66 1psuB1 LEU 56 HG 0.12 0.07 -0.13 -0.04 1.64 1.66 1psuB1 LEU 56 HD13 0.24 -0.01 -0.11 -0.04 0.93 1.01 1psuB1 LEU 56 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.78 1psuB1 PHE 57 H 0.34 0.67 -0.17 -0.55 8.34 8.63 1psuB1 PHE 57 HA 0.09 -0.00 0.31 -0.75 4.62 4.26 1psuB1 PHE 57 HB2 0.20 0.01 0.02 -0.04 3.15 3.34 1psuB1 PHE 57 HB3 0.11 0.13 0.08 -0.04 3.06 3.34 1psuB1 PHE 57 HD2 0.15 0.02 -0.17 -0.04 7.28 7.24 1psuB1 PHE 57 HE2 0.18 0.01 -0.13 -0.04 7.38 7.39 1psuB1 PHE 57 HZ 0.21 0.02 -0.12 -0.04 7.32 7.39 1psuB1 SER 58 H 0.21 0.49 -0.28 -0.55 8.46 8.33 1psuB1 SER 58 HA 0.04 -0.02 0.27 -0.75 4.49 4.02 1psuB1 SER 58 HB2 0.07 0.16 0.07 -0.04 3.95 4.20 1psuB1 SER 58 HB3 0.06 -0.04 -0.06 -0.04 3.93 3.85 1psuB1 LEU 59 H -0.01 0.39 -0.45 -0.55 8.37 7.75 1psuB1 LEU 59 HA -0.05 0.08 0.41 -0.75 4.35 4.03 1psuB1 LEU 59 HB2 -0.01 0.10 0.00 -0.04 1.64 1.69 1psuB1 LEU 59 HB3 -0.05 0.07 0.05 -0.04 1.64 1.67 1psuB1 LEU 59 HG -0.08 -0.08 -0.32 -0.04 1.64 1.11 1psuB1 LEU 59 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.74 1psuB1 LEU 59 HD23 -0.03 0.00 -0.23 -0.04 0.89 0.59 1psuB1 ALA 60 H -0.24 0.55 -0.16 -0.55 8.40 8.01 1psuB1 ALA 60 HA -0.34 0.02 0.32 -0.75 4.34 3.59 1psuB1 ALA 60 HB3 -0.73 0.01 -0.04 -0.04 1.41 0.61 1psuB1 ASP 61 H -0.51 0.69 -0.20 -0.55 8.40 7.83 1psuB1 ASP 61 HA -0.28 -0.01 0.27 -0.75 4.63 3.86 1psuB1 ASP 61 HB2 -0.71 0.08 -0.02 -0.04 2.71 2.02 1psuB1 ASP 61 HB3 -0.16 0.09 -0.05 -0.04 2.70 2.53 1psuB1 THR 62 H -0.14 0.39 -0.53 -0.55 8.28 7.46 1psuB1 THR 62 HA 0.05 0.02 0.43 -0.75 4.39 4.13 1psuB1 THR 62 HB -0.04 0.17 0.11 -0.04 4.32 4.52 1psuB1 THR 62 HG23 0.06 -0.01 -0.19 -0.04 1.22 1.04 1psuB1 ALA 63 H -0.12 0.44 -0.20 -0.55 8.40 7.98 1psuB1 ALA 63 HA -0.08 0.05 0.28 -0.75 4.34 3.84 1psuB1 ALA 63 HB3 -0.14 0.03 -0.08 -0.04 1.41 1.18 1psuB1 PHE 64 H -0.04 0.52 -0.35 -0.55 8.34 7.92 1psuB1 PHE 64 HA -0.13 -0.01 0.26 -0.75 4.62 3.98 1psuB1 PHE 64 HB2 -0.21 0.00 -0.08 -0.04 3.15 2.82 1psuB1 PHE 64 HB3 -0.21 0.08 0.03 -0.04 3.06 2.91 1psuB1 PHE 64 HD2 -0.07 -0.02 -0.10 -0.04 7.28 7.05 1psuB1 PHE 64 HE2 -0.08 -0.02 -0.17 -0.04 7.38 7.06 1psuB1 PHE 64 HZ 0.06 -0.00 -0.74 -0.04 7.32 6.60 1psuB1 ALA 65 H -0.12 0.62 -0.24 -0.55 8.40 8.10 1psuB1 ALA 65 HA -0.51 -0.01 0.28 -0.75 4.34 3.35 1psuB1 ALA 65 HB3 -0.23 0.02 0.07 -0.04 1.41 1.22 1psuB1 TYR 66 H 0.10 0.57 -0.20 -0.55 8.29 8.21 1psuB1 TYR 66 HA -0.15 0.04 0.32 -0.75 4.56 4.01 1psuB1 TYR 66 HB2 -0.17 0.06 0.07 -0.04 3.06 2.98 1psuB1 TYR 66 HB3 -0.21 0.01 -0.04 -0.04 2.98 2.70 1psuB1 TYR 66 HD2 -0.12 0.26 0.05 -0.04 7.15 7.29 1psuB1 TYR 66 HE2 0.02 0.15 0.05 -0.04 6.85 7.04 1psuB1 ALA 67 H -0.05 0.56 -0.28 -0.55 8.40 8.08 1psuB1 ALA 67 HA -0.02 0.10 0.30 -0.75 4.34 3.97 1psuB1 ALA 67 HB3 0.09 -0.00 -0.18 -0.04 1.41 1.28 1psuB1 CYS 68 H -0.42 0.67 -0.19 -0.55 8.50 8.01 1psuB1 CYS 68 HA -0.33 0.05 0.46 -0.75 4.58 4.01 1psuB1 CYS 68 HB2 -0.48 -0.08 0.01 -0.04 2.97 2.38 1psuB1 CYS 68 HB3 -1.24 -0.04 -0.05 -0.04 2.97 1.60 1psuB1 ASN 69 H -0.20 0.31 -0.61 -0.55 8.53 7.48 1psuB1 ASN 69 HA -0.13 0.24 0.80 -0.75 4.76 4.92 1psuB1 ASN 69 HB2 -0.26 0.25 0.01 -0.04 2.88 2.84 1psuB1 ASN 69 HB3 -0.17 -0.11 -0.01 -0.04 2.79 2.45 1psuB1 ASN 69 HD21 -0.26 0.13 0.04 -0.04 7.03 6.90 1psuB1 ASN 69 HD22 -0.33 0.48 0.02 -0.04 7.74 7.88 1psuB1 SER 70 H -0.08 0.31 -0.17 -0.55 8.46 7.97 1psuB1 SER 70 HA -0.06 0.09 0.37 -0.75 4.49 4.12 1psuB1 SER 70 HB2 -0.05 -0.05 0.14 -0.04 3.95 3.95 1psuB1 SER 70 HB3 -0.06 0.26 0.25 -0.04 3.93 4.34 1psuB1 GLN 71 H -0.02 0.13 -0.55 -0.55 8.47 7.49 1psuB1 GLN 71 HA 0.00 0.07 0.47 -0.75 4.36 4.15 1psuB1 GLN 71 HB2 -0.00 0.03 -0.08 -0.04 2.15 2.05 1psuB1 GLN 71 HB3 0.00 0.00 0.04 -0.04 2.02 2.03 1psuB1 GLN 71 HG2 0.03 0.03 -0.05 -0.04 2.40 2.38 1psuB1 GLN 71 HG3 0.03 -0.07 -0.05 -0.04 2.39 2.27 1psuB1 GLN 71 HE21 0.28 0.09 0.05 -0.04 6.97 7.34 1psuB1 GLN 71 HE22 0.15 -0.05 -0.03 -0.04 7.69 7.73 1psuB1 GLY 72 H -0.04 0.56 -0.33 -0.55 8.43 8.08 1psuB1 GLY 72 HA2 -0.03 0.02 0.26 -0.51 4.01 3.76 1psuB1 GLY 72 HA3 -0.02 0.13 0.69 -0.51 4.01 4.31 1psuB1 LEU 73 H -0.04 0.07 -0.22 -0.55 8.37 7.64 1psuB1 LEU 73 HA -0.03 0.21 0.92 -0.75 4.35 4.70 1psuB1 LEU 73 HB2 -0.03 -0.04 0.03 -0.04 1.64 1.55 1psuB1 LEU 73 HB3 -0.04 0.10 -0.06 -0.04 1.64 1.60 1psuB1 LEU 73 HG -0.02 -0.04 -0.36 -0.04 1.64 1.19 1psuB1 LEU 73 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1psuB1 LEU 73 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.76 1psuB1 ALA 74 H -0.05 0.45 0.25 -0.55 8.40 8.50 1psuB1 ALA 74 HA -0.08 -0.07 0.36 -0.75 4.34 3.80 1psuB1 ALA 74 HB3 -0.05 0.04 -0.13 -0.04 1.41 1.23 1psuB1 ALA 75 H -0.12 0.20 0.24 -0.55 8.40 8.17 1psuB1 ALA 75 HA -0.05 0.15 0.84 -0.75 4.34 4.52 1psuB1 ALA 75 HB3 -0.11 0.01 -0.14 -0.04 1.41 1.13 1psuB1 VAL 76 H 0.01 0.62 0.30 -0.55 8.24 8.62 1psuB1 VAL 76 HA -0.13 0.15 0.82 -0.75 4.13 4.23 1psuB1 VAL 76 HB -0.01 -0.01 -0.18 -0.04 2.12 1.88 1psuB1 VAL 76 HG13 0.07 0.05 -0.20 -0.04 0.97 0.85 1psuB1 VAL 76 HG23 -0.02 -0.02 0.06 -0.04 0.95 0.93 1psuB1 ALA 77 H -0.01 0.13 0.12 -0.55 8.40 8.10 1psuB1 ALA 77 HA 0.21 0.24 0.84 -0.75 4.34 4.88 1psuB1 ALA 77 HB3 0.27 -0.00 0.03 -0.04 1.41 1.66 1psuB1 SER 78 H 0.17 0.57 0.37 -0.55 8.46 9.02 1psuB1 SER 78 HA 0.03 0.17 0.85 -0.75 4.49 4.78 1psuB1 SER 78 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 1psuB1 SER 78 HB3 0.04 0.01 -0.05 -0.04 3.93 3.88 1psuB1 ALA 79 H 0.13 0.30 0.31 -0.55 8.40 8.60 1psuB1 ALA 79 HA 0.05 0.14 0.55 -0.75 4.34 4.32 1psuB1 ALA 79 HB3 0.02 0.03 -0.03 -0.04 1.41 1.38 1psuB1 CYS 80 H -0.02 0.31 0.23 -0.55 8.50 8.48 1psuB1 CYS 80 HA -0.25 0.21 0.75 -0.75 4.58 4.53 1psuB1 CYS 80 HB2 -0.85 0.04 0.08 -0.04 2.97 2.20 1psuB1 CYS 80 HB3 -0.01 0.07 -0.15 -0.04 2.97 2.85 1psuB1 THR 81 H -0.49 0.74 0.45 -0.55 8.28 8.43 1psuB1 THR 81 HA -0.13 0.17 1.01 -0.75 4.39 4.69 1psuB1 THR 81 HB -0.18 -0.02 0.09 -0.04 4.32 4.17 1psuB1 THR 81 HG23 -0.08 0.01 -0.07 -0.04 1.22 1.04 1psuB1 ILE 82 H -0.08 0.23 0.19 -0.55 8.25 8.04 1psuB1 ILE 82 HA -0.15 0.35 1.18 -0.75 4.18 4.80 1psuB1 ILE 82 HB 0.10 -0.01 -0.17 -0.04 1.89 1.77 1psuB1 ILE 82 HG12 -1.04 -0.06 -0.32 -0.04 1.49 0.03 1psuB1 ILE 82 HG13 -0.24 0.13 0.00 -0.04 1.21 1.06 1psuB1 ILE 82 HG23 0.03 -0.01 -0.03 -0.04 0.93 0.88 1psuB1 ILE 82 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 1psuB1 ASP 83 H -0.18 0.70 0.34 -0.55 8.40 8.72 1psuB1 ASP 83 HA -0.07 0.15 0.95 -0.75 4.63 4.91 1psuB1 ASP 83 HB2 -0.06 -0.04 0.18 -0.04 2.71 2.75 1psuB1 ASP 83 HB3 -0.02 0.06 -0.05 -0.04 2.70 2.65 1psuB1 PHE 84 H 0.15 0.18 0.12 -0.55 8.34 8.23 1psuB1 PHE 84 HA 0.03 0.13 0.82 -0.75 4.62 4.84 1psuB1 PHE 84 HB2 0.02 -0.01 0.13 -0.04 3.15 3.25 1psuB1 PHE 84 HB3 0.01 0.06 -0.01 -0.04 3.06 3.08 1psuB1 PHE 84 HD2 0.04 0.06 -0.01 -0.04 7.28 7.32 1psuB1 PHE 84 HE2 0.08 0.00 -0.05 -0.04 7.38 7.37 1psuB1 PHE 84 HZ 0.14 -0.01 -0.06 -0.04 7.32 7.35 1psuB1 LEU 85 H 0.09 0.66 0.34 -0.55 8.37 8.92 1psuB1 LEU 85 HA 0.06 0.15 0.96 -0.75 4.35 4.77 1psuB1 LEU 85 HB2 0.03 0.14 -0.12 -0.04 1.64 1.64 1psuB1 LEU 85 HB3 0.02 -0.03 -0.04 -0.04 1.64 1.56 1psuB1 LEU 85 HG 0.01 0.01 -0.30 -0.04 1.64 1.32 1psuB1 LEU 85 HD13 0.00 -0.02 -0.21 -0.04 0.93 0.66 1psuB1 LEU 85 HD23 0.02 0.02 -0.21 -0.04 0.89 0.67 1psuB1 ARG 86 H 0.04 0.43 0.37 -0.55 8.46 8.76 1psuB1 ARG 86 HA 0.00 0.16 0.82 -0.75 4.34 4.57 1psuB1 ARG 86 HB2 -0.01 -0.04 0.02 -0.04 1.90 1.82 1psuB1 ARG 86 HB3 -0.01 -0.00 0.09 -0.04 1.80 1.84 1psuB1 ARG 86 HG2 0.02 0.04 -0.09 -0.04 1.67 1.60 1psuB1 ARG 86 HG3 0.02 0.01 -0.30 -0.04 1.67 1.36 1psuB1 ARG 86 HD2 0.01 -0.06 -0.25 -0.04 3.22 2.88 1psuB1 ARG 86 HD3 0.03 -0.05 -0.06 -0.04 3.22 3.10 1psuB1 PRO 87 HA -0.17 0.06 0.46 -0.51 4.44 4.29 1psuB1 PRO 87 HB2 -0.99 0.02 -0.05 -0.04 2.28 1.23 1psuB1 PRO 87 HB3 -0.32 -0.02 0.04 -0.04 2.02 1.69 1psuB1 PRO 87 HG2 -0.01 0.06 0.04 -0.04 2.03 2.07 1psuB1 PRO 87 HG3 -0.07 0.04 -0.01 -0.04 2.03 1.95 1psuB1 PRO 87 HD2 -0.08 0.10 0.19 -0.04 3.68 3.84 1psuB1 PRO 87 HD3 -0.03 0.19 0.19 -0.04 3.65 3.97 1psuB1 GLY 88 H -0.25 0.08 0.14 -0.55 8.43 7.85 1psuB1 GLY 88 HA2 -0.20 0.19 0.90 -0.51 4.01 4.39 1psuB1 GLY 88 HA3 -0.11 0.02 0.33 -0.51 4.01 3.75 1psuB1 PHE 89 H -0.19 0.16 0.05 -0.55 8.34 7.81 1psuB1 PHE 89 HA 0.01 0.24 0.73 -0.75 4.62 4.84 1psuB1 PHE 89 HB2 0.01 -0.02 0.05 -0.04 3.15 3.15 1psuB1 PHE 89 HB3 0.01 0.07 0.11 -0.04 3.06 3.21 1psuB1 PHE 89 HD2 0.01 0.16 -0.00 -0.04 7.28 7.41 1psuB1 PHE 89 HE2 0.01 0.04 -0.06 -0.04 7.38 7.32 1psuB1 PHE 89 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.26 1psuB1 ALA 90 H 0.17 0.19 0.14 -0.55 8.40 8.36 1psuB1 ALA 90 HA 0.07 0.10 0.17 -0.75 4.34 3.92 1psuB1 ALA 90 HB3 0.06 0.00 0.01 -0.04 1.41 1.44 1psuB1 GLY 91 H 0.05 0.83 0.31 -0.55 8.43 9.07 1psuB1 GLY 91 HA2 0.03 0.01 0.39 -0.51 4.01 3.93 1psuB1 GLY 91 HA3 0.04 0.07 0.60 -0.51 4.01 4.21 1psuB1 ASP 92 H 0.07 0.48 -0.34 -0.55 8.40 8.07 1psuB1 ASP 92 HA 0.05 -0.01 0.50 -0.75 4.63 4.42 1psuB1 ASP 92 HB2 0.05 0.29 0.13 -0.04 2.71 3.14 1psuB1 ASP 92 HB3 0.03 -0.08 -0.04 -0.04 2.70 2.58 1psuB1 THR 93 H 0.03 0.03 0.26 -0.55 8.28 8.05 1psuB1 THR 93 HA 0.02 0.21 0.98 -0.75 4.39 4.84 1psuB1 THR 93 HB 0.02 -0.11 0.21 -0.04 4.32 4.40 1psuB1 THR 93 HG23 0.01 0.03 -0.09 -0.04 1.22 1.12 1psuB1 LEU 94 H 0.01 0.28 0.17 -0.55 8.37 8.28 1psuB1 LEU 94 HA -0.00 0.27 0.97 -0.75 4.35 4.84 1psuB1 LEU 94 HB2 -0.00 0.05 0.02 -0.04 1.64 1.67 1psuB1 LEU 94 HB3 -0.01 -0.01 -0.10 -0.04 1.64 1.48 1psuB1 LEU 94 HG 0.01 0.00 -0.24 -0.04 1.64 1.36 1psuB1 LEU 94 HD13 0.01 -0.00 -0.13 -0.04 0.93 0.76 1psuB1 LEU 94 HD23 -0.00 0.00 -0.24 -0.04 0.89 0.61 1psuB1 THR 95 H -0.01 0.73 0.41 -0.55 8.28 8.86 1psuB1 THR 95 HA -0.03 0.33 1.15 -0.75 4.39 5.09 1psuB1 THR 95 HB -0.01 -0.05 0.14 -0.04 4.32 4.36 1psuB1 THR 95 HG23 -0.03 0.00 -0.12 -0.04 1.22 1.03 1psuB1 ALA 96 H -0.07 0.83 0.36 -0.55 8.40 8.97 1psuB1 ALA 96 HA -0.07 0.28 1.05 -0.75 4.34 4.84 1psuB1 ALA 96 HB3 -0.11 -0.03 -0.08 -0.04 1.41 1.15 1psuB1 THR 97 H -0.07 0.54 0.35 -0.55 8.28 8.55 1psuB1 THR 97 HA -0.22 0.33 1.22 -0.75 4.39 4.95 1psuB1 THR 97 HB -0.03 -0.05 0.21 -0.04 4.32 4.41 1psuB1 THR 97 HG23 -0.10 0.01 -0.15 -0.04 1.22 0.94 1psuB1 ALA 98 H -0.28 0.76 0.38 -0.55 8.40 8.71 1psuB1 ALA 98 HA 0.00 0.30 1.10 -0.75 4.34 4.99 1psuB1 ALA 98 HB3 0.02 -0.04 -0.19 -0.04 1.41 1.16 1psuB1 GLN 99 H 0.09 0.75 0.39 -0.55 8.47 9.15 1psuB1 GLN 99 HA 0.25 0.28 1.09 -0.75 4.36 5.22 1psuB1 GLN 99 HB2 0.07 -0.09 0.07 -0.04 2.15 2.16 1psuB1 GLN 99 HB3 0.12 0.08 0.08 -0.04 2.02 2.26 1psuB1 GLN 99 HG2 0.34 0.03 -0.10 -0.04 2.40 2.62 1psuB1 GLN 99 HG3 0.12 -0.02 -0.22 -0.04 2.39 2.23 1psuB1 GLN 99 HE21 0.06 -0.04 -0.05 -0.04 6.97 6.90 1psuB1 GLN 99 HE22 0.08 0.01 -0.08 -0.04 7.69 7.66 1psuB1 VAL 100 H 0.06 0.46 0.31 -0.55 8.24 8.52 1psuB1 VAL 100 HA -0.75 0.02 0.73 -0.75 4.13 3.38 1psuB1 VAL 100 HB -0.24 0.02 0.14 -0.04 2.12 2.01 1psuB1 VAL 100 HG13 -0.04 0.03 0.06 -0.04 0.97 0.98 1psuB1 VAL 100 HG23 -0.49 -0.02 -0.15 -0.04 0.95 0.26 1psuB1 ARG 101 H -0.29 0.77 0.58 -0.55 8.46 8.97 1psuB1 ARG 101 HA -0.05 0.17 0.90 -0.75 4.34 4.60 1psuB1 ARG 101 HB2 -0.04 -0.01 0.02 -0.04 1.90 1.83 1psuB1 ARG 101 HB3 -0.02 -0.05 0.05 -0.04 1.80 1.74 1psuB1 ARG 101 HG2 -0.04 -0.03 -0.12 -0.04 1.67 1.44 1psuB1 ARG 101 HG3 -0.02 -0.05 -0.07 -0.04 1.67 1.49 1psuB1 ARG 101 HD2 -0.02 0.21 -0.19 -0.04 3.22 3.18 1psuB1 ARG 101 HD3 -0.00 -0.04 -0.07 -0.04 3.22 3.07 1psuB1 HIS 102 H -0.15 0.40 0.42 -0.55 8.41 8.53 1psuB1 HIS 102 HA -0.07 0.15 0.62 -0.75 4.63 4.58 1psuB1 HIS 102 HB2 -0.04 0.14 -0.10 -0.04 3.26 3.22 1psuB1 HIS 102 HB3 -0.04 -0.11 0.04 -0.04 3.20 3.04 1psuB1 HIS 102 HD2 0.01 -0.06 -0.26 -0.04 6.97 6.62 1psuB1 HIS 102 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.66 1psuB1 GLN 103 H -0.55 0.23 0.06 -0.55 8.47 7.66 1psuB1 GLN 103 HA -0.21 0.13 0.82 -0.75 4.36 4.35 1psuB1 GLN 103 HB2 -0.12 0.01 -0.10 -0.04 2.15 1.89 1psuB1 GLN 103 HB3 -0.12 -0.03 0.09 -0.04 2.02 1.91 1psuB1 GLN 103 HG2 0.03 -0.05 -0.06 -0.04 2.40 2.28 1psuB1 GLN 103 HG3 -0.04 0.12 -0.21 -0.04 2.39 2.21 1psuB1 GLN 103 HE21 0.05 -0.10 -0.45 -0.04 6.97 6.43 1psuB1 GLN 103 HE22 -0.02 0.54 -0.22 -0.04 7.69 7.96 1psuB1 GLY 104 H -0.21 0.81 0.26 -0.55 8.43 8.74 1psuB1 GLY 104 HA2 -0.11 0.17 0.79 -0.51 4.01 4.34 1psuB1 GLY 104 HA3 -0.03 -0.10 0.41 -0.51 4.01 3.78 1psuB1 LYS 105 H -0.01 0.09 0.17 -0.55 8.42 8.12 1psuB1 LYS 105 HA -0.02 0.15 0.41 -0.75 4.32 4.10 1psuB1 LYS 105 HB2 -0.00 -0.08 0.14 -0.04 1.87 1.88 1psuB1 LYS 105 HB3 -0.01 0.06 0.03 -0.04 1.79 1.82 1psuB1 LYS 105 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.45 1psuB1 LYS 105 HG3 -0.00 -0.00 0.05 -0.04 1.46 1.46 1psuB1 LYS 105 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1psuB1 LYS 105 HD3 -0.01 0.06 0.03 -0.04 1.68 1.72 1psuB1 LYS 105 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 1psuB1 LYS 105 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1psuB1 GLN 106 H -0.00 -0.15 -0.14 -0.55 8.47 7.64 1psuB1 GLN 106 HA -0.07 0.31 1.04 -0.75 4.36 4.88 1psuB1 GLN 106 HB2 -0.01 -0.09 0.03 -0.04 2.15 2.04 1psuB1 GLN 106 HB3 -0.01 0.00 0.02 -0.04 2.02 1.98 1psuB1 GLN 106 HG2 -0.04 -0.03 -0.00 -0.04 2.40 2.29 1psuB1 GLN 106 HG3 -0.19 0.04 0.06 -0.04 2.39 2.25 1psuB1 GLN 106 HE21 -0.07 0.02 -0.03 -0.04 6.97 6.86 1psuB1 GLN 106 HE22 -0.16 0.06 0.03 -0.04 7.69 7.57 1psuB1 THR 107 H 0.04 -0.09 0.10 -0.55 8.28 7.78 1psuB1 THR 107 HA 0.08 0.41 1.02 -0.75 4.39 5.15 1psuB1 THR 107 HB 0.14 -0.10 0.03 -0.04 4.32 4.35 1psuB1 THR 107 HG23 0.14 0.07 0.08 -0.04 1.22 1.47 1psuB1 GLY 108 H 0.18 0.48 0.36 -0.55 8.43 8.91 1psuB1 GLY 108 HA2 0.09 0.09 0.68 -0.51 4.01 4.37 1psuB1 GLY 108 HA3 0.27 0.10 0.38 -0.51 4.01 4.25 1psuB1 VAL 109 H 0.03 0.63 0.41 -0.55 8.24 8.76 1psuB1 VAL 109 HA 0.16 0.30 1.15 -0.75 4.13 5.00 1psuB1 VAL 109 HB 0.05 -0.09 0.13 -0.04 2.12 2.17 1psuB1 VAL 109 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 1psuB1 VAL 109 HG23 0.08 -0.01 -0.14 -0.04 0.95 0.84 1psuB1 TYR 110 H 0.14 0.62 0.37 -0.55 8.29 8.87 1psuB1 TYR 110 HA 0.04 0.19 1.12 -0.75 4.56 5.16 1psuB1 TYR 110 HB2 -0.11 -0.05 0.01 -0.04 3.06 2.87 1psuB1 TYR 110 HB3 0.08 0.06 -0.16 -0.04 2.98 2.92 1psuB1 TYR 110 HD2 0.20 -0.01 -0.42 -0.04 7.15 6.88 1psuB1 TYR 110 HE2 0.09 0.00 -0.21 -0.04 6.85 6.70 1psuB1 ASP 111 H 0.05 0.76 0.37 -0.55 8.40 9.03 1psuB1 ASP 111 HA 0.02 0.17 1.06 -0.75 4.63 5.13 1psuB1 ASP 111 HB2 0.02 0.03 0.17 -0.04 2.71 2.89 1psuB1 ASP 111 HB3 0.02 0.03 0.03 -0.04 2.70 2.74 1psuB1 ILE 112 H 0.10 0.68 0.38 -0.55 8.25 8.86 1psuB1 ILE 112 HA -0.00 0.50 1.19 -0.75 4.18 5.12 1psuB1 ILE 112 HB 0.04 -0.11 -0.00 -0.04 1.89 1.77 1psuB1 ILE 112 HG12 -0.23 0.09 -0.17 -0.04 1.49 1.13 1psuB1 ILE 112 HG13 -0.04 0.06 -0.22 -0.04 1.21 0.97 1psuB1 ILE 112 HG23 -0.18 -0.02 -0.25 -0.04 0.93 0.43 1psuB1 ILE 112 HD13 0.09 -0.06 -0.52 -0.04 0.88 0.34 1psuB1 GLU 113 H -0.03 0.51 0.36 -0.55 8.60 8.89 1psuB1 GLU 113 HA -0.01 0.19 1.09 -0.75 4.29 4.81 1psuB1 GLU 113 HB2 0.01 0.01 0.01 -0.04 2.09 2.07 1psuB1 GLU 113 HB3 0.00 0.01 0.15 -0.04 1.99 2.11 1psuB1 GLU 113 HG2 -0.00 -0.03 -0.27 -0.04 2.34 2.00 1psuB1 GLU 113 HG3 -0.00 0.07 0.06 -0.04 2.34 2.42 1psuB1 ILE 114 H -0.02 0.68 0.36 -0.55 8.25 8.72 1psuB1 ILE 114 HA -0.04 0.43 1.17 -0.75 4.18 4.99 1psuB1 ILE 114 HB -0.02 -0.13 0.15 -0.04 1.89 1.85 1psuB1 ILE 114 HG12 -0.08 0.05 -0.19 -0.04 1.49 1.23 1psuB1 ILE 114 HG13 -0.07 -0.06 -0.25 -0.04 1.21 0.79 1psuB1 ILE 114 HG23 -0.02 0.00 -0.21 -0.04 0.93 0.66 1psuB1 ILE 114 HD13 -0.06 -0.02 -0.14 -0.04 0.88 0.62 1psuB1 VAL 115 H -0.01 0.76 0.44 -0.55 8.24 8.88 1psuB1 VAL 115 HA 0.00 0.16 0.96 -0.75 4.13 4.51 1psuB1 VAL 115 HB 0.00 0.03 0.06 -0.04 2.12 2.17 1psuB1 VAL 115 HG13 0.01 0.07 -0.27 -0.04 0.97 0.75 1psuB1 VAL 115 HG23 0.00 -0.01 -0.27 -0.04 0.95 0.63 1psuB1 ASN 116 H 0.01 0.45 0.25 -0.55 8.53 8.70 1psuB1 ASN 116 HA 0.01 0.38 0.94 -0.75 4.76 5.34 1psuB1 ASN 116 HB2 0.03 -0.11 0.23 -0.04 2.88 2.99 1psuB1 ASN 116 HB3 0.01 0.08 0.07 -0.04 2.79 2.91 1psuB1 ASN 116 HD21 0.04 0.02 -0.01 -0.04 7.03 7.04 1psuB1 ASN 116 HD22 0.03 0.09 0.02 -0.04 7.74 7.84 1psuB1 GLN 117 H 0.03 0.11 0.29 -0.55 8.47 8.35 1psuB1 GLN 117 HA 0.02 0.15 0.46 -0.75 4.36 4.24 1psuB1 GLN 117 HB2 0.02 0.05 0.16 -0.04 2.15 2.34 1psuB1 GLN 117 HB3 0.02 0.00 0.27 -0.04 2.02 2.27 1psuB1 GLN 117 HG2 0.03 0.02 -0.11 -0.04 2.40 2.30 1psuB1 GLN 117 HG3 0.03 0.07 0.03 -0.04 2.39 2.48 1psuB1 GLN 117 HE21 0.07 0.01 0.04 -0.04 6.97 7.05 1psuB1 GLN 117 HE22 0.05 0.07 0.01 -0.04 7.69 7.78 1psuB1 GLN 118 H 0.03 0.01 -0.26 -0.55 8.47 7.70 1psuB1 GLN 118 HA 0.02 0.22 0.70 -0.75 4.36 4.55 1psuB1 GLN 118 HB2 0.04 -0.07 0.05 -0.04 2.15 2.12 1psuB1 GLN 118 HB3 0.03 0.05 0.14 -0.04 2.02 2.20 1psuB1 GLN 118 HG2 0.04 -0.07 -0.03 -0.04 2.40 2.30 1psuB1 GLN 118 HG3 0.04 0.02 0.02 -0.04 2.39 2.43 1psuB1 GLN 118 HE21 0.02 0.02 -0.04 -0.04 6.97 6.94 1psuB1 GLN 118 HE22 0.03 -0.06 -0.13 -0.04 7.69 7.49 1psuB1 GLN 119 H 0.02 0.44 -0.55 -0.55 8.47 7.83 1psuB1 GLN 119 HA 0.01 0.08 0.24 -0.75 4.36 3.95 1psuB1 GLN 119 HB2 0.02 -0.00 -0.36 -0.04 2.15 1.77 1psuB1 GLN 119 HB3 0.02 0.16 0.15 -0.04 2.02 2.30 1psuB1 GLN 119 HG2 0.01 -0.02 0.03 -0.04 2.40 2.39 1psuB1 GLN 119 HG3 0.01 -0.04 0.14 -0.04 2.39 2.46 1psuB1 GLN 119 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 1psuB1 GLN 119 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.64 1psuB1 LYS 120 H 0.02 -0.07 -0.31 -0.55 8.42 7.51 1psuB1 LYS 120 HA 0.02 0.20 0.85 -0.75 4.32 4.64 1psuB1 LYS 120 HB2 0.03 -0.12 0.00 -0.04 1.87 1.73 1psuB1 LYS 120 HB3 0.02 0.09 -0.05 -0.04 1.79 1.81 1psuB1 LYS 120 HG2 0.02 0.08 -0.09 -0.04 1.46 1.42 1psuB1 LYS 120 HG3 0.03 0.05 -0.22 -0.04 1.46 1.28 1psuB1 LYS 120 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 1psuB1 LYS 120 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.60 1psuB1 LYS 120 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 1psuB1 LYS 120 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1psuB1 THR 121 H 0.01 0.16 0.14 -0.55 8.28 8.05 1psuB1 THR 121 HA 0.01 0.13 0.60 -0.75 4.39 4.37 1psuB1 THR 121 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 1psuB1 THR 121 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.05 1psuB1 VAL 122 H 0.00 0.77 0.51 -0.55 8.24 8.97 1psuB1 VAL 122 HA 0.01 0.10 0.80 -0.75 4.13 4.29 1psuB1 VAL 122 HB 0.01 -0.00 -0.02 -0.04 2.12 2.06 1psuB1 VAL 122 HG13 0.03 0.08 -0.13 -0.04 0.97 0.90 1psuB1 VAL 122 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.80 1psuB1 ALA 123 H -0.00 0.40 0.34 -0.55 8.40 8.59 1psuB1 ALA 123 HA -0.03 0.22 0.74 -0.75 4.34 4.52 1psuB1 ALA 123 HB3 -0.07 0.01 -0.06 -0.04 1.41 1.25 1psuB1 LEU 124 H -0.08 0.54 0.38 -0.55 8.37 8.67 1psuB1 LEU 124 HA 0.00 0.23 1.06 -0.75 4.35 4.89 1psuB1 LEU 124 HB2 -0.03 -0.05 0.14 -0.04 1.64 1.66 1psuB1 LEU 124 HB3 -0.02 0.06 0.06 -0.04 1.64 1.70 1psuB1 LEU 124 HG -0.01 -0.07 -0.22 -0.04 1.64 1.30 1psuB1 LEU 124 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 1psuB1 LEU 124 HD23 -0.00 0.03 0.08 -0.04 0.89 0.96 1psuB1 PHE 125 H 0.09 0.83 0.47 -0.55 8.34 9.18 1psuB1 PHE 125 HA -0.12 0.32 1.11 -0.75 4.62 5.17 1psuB1 PHE 125 HB2 -0.15 -0.05 -0.22 -0.04 3.15 2.69 1psuB1 PHE 125 HB3 -0.13 -0.03 0.04 -0.04 3.06 2.90 1psuB1 PHE 125 HD2 -0.20 -0.03 -0.25 -0.04 7.28 6.75 1psuB1 PHE 125 HE2 -0.56 -0.01 -0.18 -0.04 7.38 6.58 1psuB1 PHE 125 HZ -0.10 0.00 -0.17 -0.04 7.32 7.01 1psuB1 ARG 126 H -0.77 0.53 0.36 -0.55 8.46 8.03 1psuB1 ARG 126 HA -0.13 0.27 0.94 -0.75 4.34 4.66 1psuB1 ARG 126 HB2 -0.11 0.05 -0.03 -0.04 1.90 1.77 1psuB1 ARG 126 HB3 -0.20 -0.07 0.13 -0.04 1.80 1.62 1psuB1 ARG 126 HG2 -0.13 -0.06 -0.17 -0.04 1.67 1.27 1psuB1 ARG 126 HG3 -0.09 0.10 0.03 -0.04 1.67 1.66 1psuB1 ARG 126 HD2 -0.08 -0.03 -0.05 -0.04 3.22 3.02 1psuB1 ARG 126 HD3 -0.06 -0.02 -0.07 -0.04 3.22 3.03 1psuB1 GLY 127 H -0.31 0.62 0.36 -0.55 8.43 8.55 1psuB1 GLY 127 HA2 -0.31 0.17 1.22 -0.51 4.01 4.58 1psuB1 GLY 127 HA3 -0.63 0.01 0.39 -0.51 4.01 3.27 1psuB1 LYS 128 H 0.04 0.70 0.41 -0.55 8.42 9.01 1psuB1 LYS 128 HA 0.17 0.30 1.18 -0.75 4.32 5.21 1psuB1 LYS 128 HB2 0.04 -0.05 0.04 -0.04 1.87 1.87 1psuB1 LYS 128 HB3 0.10 -0.12 0.15 -0.04 1.79 1.88 1psuB1 LYS 128 HG2 0.15 0.15 0.15 -0.04 1.46 1.87 1psuB1 LYS 128 HG3 0.10 -0.01 0.07 -0.04 1.46 1.58 1psuB1 LYS 128 HD2 0.07 -0.03 -0.03 -0.04 1.69 1.66 1psuB1 LYS 128 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.62 1psuB1 LYS 128 HE2 0.10 -0.06 -0.09 -0.04 2.99 2.89 1psuB1 LYS 128 HE3 0.12 0.08 -0.03 -0.04 2.99 3.12 1psuB1 SER 129 H 0.33 0.59 0.38 -0.55 8.46 9.22 1psuB1 SER 129 HA 0.23 0.28 1.08 -0.75 4.49 5.32 1psuB1 SER 129 HB2 -0.01 0.05 -0.04 -0.04 3.95 3.91 1psuB1 SER 129 HB3 0.17 -0.03 -0.13 -0.04 3.93 3.90 1psuB1 HIS 130 H 0.12 0.56 0.32 -0.55 8.41 8.87 1psuB1 HIS 130 HA 0.04 0.16 0.85 -0.75 4.63 4.93 1psuB1 HIS 130 HB2 0.05 -0.04 -0.13 -0.04 3.26 3.09 1psuB1 HIS 130 HB3 0.03 -0.02 0.02 -0.04 3.20 3.18 1psuB1 HIS 130 HD2 0.03 -0.07 -0.02 -0.04 6.97 6.87 1psuB1 HIS 130 HE1 0.00 -0.07 -0.04 -0.04 7.75 7.60 1psuB1 ARG 131 H -0.23 0.47 0.26 -0.55 8.46 8.41 1psuB1 ARG 131 HA -0.08 0.15 0.84 -0.75 4.34 4.50 1psuB1 ARG 131 HB2 -0.14 -0.04 0.22 -0.04 1.90 1.90 1psuB1 ARG 131 HB3 -0.09 0.02 -0.03 -0.04 1.80 1.66 1psuB1 ARG 131 HG2 -0.06 0.19 -0.16 -0.04 1.67 1.61 1psuB1 ARG 131 HG3 -0.05 -0.13 -0.08 -0.04 1.67 1.36 1psuB1 ARG 131 HD2 -0.04 0.06 -0.11 -0.04 3.22 3.09 1psuB1 ARG 131 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.07 1psuB1 ILE 132 H -0.05 0.73 0.14 -0.55 8.25 8.52 1psuB1 ILE 132 HA 0.00 0.11 0.95 -0.75 4.18 4.49 1psuB1 ILE 132 HB 0.00 -0.03 -0.03 -0.04 1.89 1.79 1psuB1 ILE 132 HG12 0.20 0.03 -0.29 -0.04 1.49 1.39 1psuB1 ILE 132 HG13 0.06 0.05 -0.29 -0.04 1.21 0.99 1psuB1 ILE 132 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.82 1psuB1 ILE 132 HD13 0.03 -0.02 -0.16 -0.04 0.88 0.69 1psuB1 GLY 133 H -0.01 0.11 0.07 -0.55 8.43 8.06 1psuB1 GLY 133 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.84 1psuB1 GLY 133 HA3 -0.01 -0.04 0.35 -0.51 4.01 3.80 1psuB1 GLY 134 H -0.02 0.09 0.20 -0.55 8.43 8.16 1psuB1 GLY 134 HA2 -0.02 0.23 1.02 -0.51 4.01 4.73 1psuB1 GLY 134 HA3 -0.01 -0.10 0.44 -0.51 4.01 3.82 1psuB1 THR 135 H -0.02 0.07 0.21 -0.55 8.28 8.00 1psuB1 THR 135 HA -0.03 0.22 0.89 -0.75 4.39 4.72 1psuB1 THR 135 HB -0.01 -0.01 0.13 -0.04 4.32 4.38 1psuB1 THR 135 HG23 -0.02 0.10 0.11 -0.04 1.22 1.36 1psuB1 ILE 136 H -0.04 0.18 0.09 -0.55 8.25 7.94 1psuB1 ILE 136 HA -0.06 -0.00 0.31 -0.75 4.18 3.68 1psuB1 ILE 136 HB -0.08 -0.06 0.06 -0.04 1.89 1.76 1psuB1 ILE 136 HG12 -0.04 -0.04 0.04 -0.04 1.49 1.42 1psuB1 ILE 136 HG13 -0.03 0.05 -0.23 -0.04 1.21 0.96 1psuB1 ILE 136 HG23 -0.09 0.01 -0.11 -0.04 0.93 0.70 1psuB1 ILE 136 HD13 -0.05 0.03 -0.03 -0.04 0.88 0.79 1psuB1 THR 137 H -0.06 0.06 0.04 -0.55 8.28 7.78 1psuB1 THR 137 HA -0.02 0.26 0.75 -0.75 4.39 4.62 1psuB1 THR 137 HB -0.02 0.01 0.07 -0.04 4.32 4.34 1psuB1 THR 137 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08