============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 2 0.840 58.532 -1.637 17.057 -99.200 -91.000 TYR 9 0.840 36.200 -4.616 11.992 -99.200 -91.000 PHE 16 1.000 30.117 7.291 6.795 -99.200 -91.000 PHE 17 1.000 31.647 8.847 14.841 -99.200 -91.000 TRP 25 1.040 56.049 12.669 19.346 -99.200 -91.000 TRP6 25 1.020 55.844 15.012 19.647 -99.200 -91.000 TYR 27 0.840 59.912 12.490 21.342 -99.200 -91.000 TRP 33 1.040 49.083 8.017 10.197 -99.200 -91.000 TRP6 33 1.020 48.005 6.161 11.187 -99.200 -91.000 TYR 40 0.840 42.300 4.654 7.704 -99.200 -91.000 PHE 55 1.000 38.399 7.455 11.719 -99.200 -91.000 PHE 64 1.000 36.900 7.874 16.779 -99.200 -91.000 PHE 68 1.000 45.348 3.338 16.544 -99.200 -91.000 HIS 71 0.900 56.581 4.183 26.998 -99.200 -91.000 TYR 73 0.840 62.887 -1.187 22.978 -99.200 -91.000 TRP 76 1.040 51.793 4.290 22.905 -99.200 -91.000 TRP6 76 1.020 50.353 6.170 22.919 -99.200 -91.000 TYR 96 0.840 48.058 10.541 23.568 -99.200 -91.000 TYR 97 0.840 55.085 11.097 22.533 -99.200 -91.000 TYR 113 0.840 41.127 3.811 26.804 -99.200 -91.000 PHE 123 1.000 33.608 7.182 19.903 -99.200 -91.000 TYR 127 0.840 47.575 -2.308 19.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y2xA1 THR 2 HA -0.01 0.17 0.18 -0.75 4.39 3.98 1y2xA1 THR 2 HB -0.06 -0.10 0.02 -0.04 4.32 4.14 1y2xA1 THR 2 HG23 -0.02 -0.02 -0.24 -0.04 1.22 0.90 1y2xA1 TYR 3 H 0.14 0.52 0.18 -0.55 8.29 8.58 1y2xA1 TYR 3 HA 0.01 0.31 1.00 -0.75 4.56 5.13 1y2xA1 TYR 3 HB2 0.02 -0.07 0.01 -0.04 3.06 2.97 1y2xA1 TYR 3 HB3 0.02 0.02 -0.08 -0.04 2.98 2.90 1y2xA1 TYR 3 HD2 0.05 0.06 -0.16 -0.04 7.15 7.06 1y2xA1 TYR 3 HE2 0.10 -0.04 -0.12 -0.04 6.85 6.74 1y2xA1 THR 4 H 0.10 0.60 0.36 -0.55 8.28 8.80 1y2xA1 THR 4 HA -0.01 0.40 0.84 -0.75 4.39 4.88 1y2xA1 THR 4 HB -0.02 -0.03 -0.04 -0.04 4.32 4.19 1y2xA1 THR 4 HG23 -0.01 -0.00 -0.19 -0.04 1.22 0.98 1y2xA1 ILE 5 H -0.07 0.56 0.22 -0.55 8.25 8.41 1y2xA1 ILE 5 HA 0.07 0.26 0.76 -0.75 4.18 4.51 1y2xA1 ILE 5 HB -0.10 -0.07 0.08 -0.04 1.89 1.75 1y2xA1 ILE 5 HG12 0.16 0.06 -0.13 -0.04 1.49 1.53 1y2xA1 ILE 5 HG13 0.03 -0.03 -0.50 -0.04 1.21 0.68 1y2xA1 ILE 5 HG23 0.03 -0.02 -0.25 -0.04 0.93 0.65 1y2xA1 ILE 5 HD13 0.08 0.01 -0.19 -0.04 0.88 0.73 1y2xA1 SER 6 H 0.03 0.72 0.28 -0.55 8.46 8.95 1y2xA1 SER 6 HA 0.02 0.20 0.97 -0.75 4.49 4.92 1y2xA1 SER 6 HB2 0.03 -0.00 0.16 -0.04 3.95 4.10 1y2xA1 SER 6 HB3 0.02 0.00 -0.04 -0.04 3.93 3.87 1y2xA1 ILE 7 H 0.06 0.91 0.40 -0.55 8.25 9.08 1y2xA1 ILE 7 HA -0.05 0.32 0.98 -0.75 4.18 4.68 1y2xA1 ILE 7 HB 0.05 -0.02 0.16 -0.04 1.89 2.04 1y2xA1 ILE 7 HG12 -0.84 -0.02 -0.20 -0.04 1.49 0.39 1y2xA1 ILE 7 HG13 -0.30 -0.05 -0.53 -0.04 1.21 0.29 1y2xA1 ILE 7 HG23 -0.04 -0.03 -0.26 -0.04 0.93 0.56 1y2xA1 ILE 7 HD13 -0.52 0.01 -0.14 -0.04 0.88 0.20 1y2xA1 ARG 8 H 0.03 0.66 0.44 -0.55 8.46 9.04 1y2xA1 ARG 8 HA -0.04 0.15 0.96 -0.75 4.34 4.66 1y2xA1 ARG 8 HB2 0.11 -0.01 0.22 -0.04 1.90 2.19 1y2xA1 ARG 8 HB3 -0.26 0.03 -0.01 -0.04 1.80 1.52 1y2xA1 ARG 8 HG2 -0.06 0.05 0.01 -0.04 1.67 1.63 1y2xA1 ARG 8 HG3 0.00 -0.02 -0.12 -0.04 1.67 1.49 1y2xA1 ARG 8 HD2 0.08 0.00 -0.04 -0.04 3.22 3.22 1y2xA1 ARG 8 HD3 0.14 -0.02 -0.03 -0.04 3.22 3.27 1y2xA1 VAL 9 H -0.06 0.24 0.20 -0.55 8.24 8.07 1y2xA1 VAL 9 HA -0.00 0.21 0.96 -0.75 4.13 4.54 1y2xA1 VAL 9 HB 0.05 0.02 0.14 -0.04 2.12 2.29 1y2xA1 VAL 9 HG13 -0.18 -0.01 -0.17 -0.04 0.97 0.57 1y2xA1 VAL 9 HG23 0.19 -0.00 -0.07 -0.04 0.95 1.03 1y2xA1 TYR 10 H 0.11 0.82 0.39 -0.55 8.29 9.06 1y2xA1 TYR 10 HA 0.01 0.16 0.89 -0.75 4.56 4.86 1y2xA1 TYR 10 HB2 -0.03 -0.05 0.14 -0.04 3.06 3.08 1y2xA1 TYR 10 HB3 -0.01 0.02 -0.02 -0.04 2.98 2.92 1y2xA1 TYR 10 HD2 0.00 0.02 -0.09 -0.04 7.15 7.04 1y2xA1 TYR 10 HE2 0.01 -0.00 -0.05 -0.04 6.85 6.77 1y2xA1 GLN 11 H 0.07 0.26 0.10 -0.55 8.47 8.35 1y2xA1 GLN 11 HA 0.01 0.12 0.99 -0.75 4.36 4.73 1y2xA1 GLN 11 HB2 0.06 0.00 0.08 -0.04 2.15 2.26 1y2xA1 GLN 11 HB3 0.13 0.05 0.11 -0.04 2.02 2.27 1y2xA1 GLN 11 HG2 0.13 0.06 0.00 -0.04 2.40 2.56 1y2xA1 GLN 11 HG3 0.02 -0.05 0.07 -0.04 2.39 2.39 1y2xA1 GLN 11 HE21 -0.46 0.19 0.09 -0.04 6.97 6.74 1y2xA1 GLN 11 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1y2xA1 THR 12 H 0.00 0.57 0.24 -0.55 8.28 8.55 1y2xA1 THR 12 HA 0.05 0.12 0.28 -0.75 4.39 4.08 1y2xA1 THR 12 HB -0.01 -0.01 0.06 -0.04 4.32 4.32 1y2xA1 THR 12 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 1y2xA1 THR 13 H 0.04 0.12 -0.00 -0.55 8.28 7.90 1y2xA1 THR 13 HA 0.03 0.27 0.95 -0.75 4.39 4.89 1y2xA1 THR 13 HB 0.02 0.04 0.08 -0.04 4.32 4.42 1y2xA1 THR 13 HG23 -0.02 0.02 -0.16 -0.04 1.22 1.02 1y2xA1 PRO 14 HA 0.10 0.16 0.40 -0.51 4.44 4.59 1y2xA1 PRO 14 HB2 0.03 -0.00 0.19 -0.04 2.28 2.47 1y2xA1 PRO 14 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 1y2xA1 PRO 14 HG2 0.03 0.02 -0.00 -0.04 2.03 2.03 1y2xA1 PRO 14 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1y2xA1 PRO 14 HD2 0.03 0.10 0.18 -0.04 3.68 3.95 1y2xA1 PRO 14 HD3 0.04 0.19 0.13 -0.04 3.65 3.97 1y2xA1 LYS 15 H 0.08 0.21 -0.79 -0.55 8.42 7.36 1y2xA1 LYS 15 HA 0.05 0.10 0.86 -0.75 4.32 4.58 1y2xA1 LYS 15 HB2 0.05 -0.00 0.07 -0.04 1.87 1.94 1y2xA1 LYS 15 HB3 0.05 -0.02 -0.02 -0.04 1.79 1.76 1y2xA1 LYS 15 HG2 0.03 0.05 -0.06 -0.04 1.46 1.44 1y2xA1 LYS 15 HG3 0.03 -0.02 -0.13 -0.04 1.46 1.29 1y2xA1 LYS 15 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.64 1y2xA1 LYS 15 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1y2xA1 LYS 15 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1y2xA1 LYS 15 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1y2xA1 GLY 16 H 0.07 0.13 0.01 -0.55 8.43 8.09 1y2xA1 GLY 16 HA2 0.06 -0.05 0.28 -0.51 4.01 3.78 1y2xA1 GLY 16 HA3 0.06 0.07 0.56 -0.51 4.01 4.20 1y2xA1 PHE 17 H 0.02 0.02 0.07 -0.55 8.34 7.89 1y2xA1 PHE 17 HA 0.12 0.19 0.62 -0.75 4.62 4.79 1y2xA1 PHE 17 HB2 0.03 0.09 -0.19 -0.04 3.15 3.04 1y2xA1 PHE 17 HB3 0.00 -0.10 0.07 -0.04 3.06 2.99 1y2xA1 PHE 17 HD2 0.06 -0.01 -0.02 -0.04 7.28 7.27 1y2xA1 PHE 17 HE2 0.07 -0.01 -0.03 -0.04 7.38 7.37 1y2xA1 PHE 17 HZ 0.07 -0.01 -0.00 -0.04 7.32 7.34 1y2xA1 PHE 18 H 0.05 0.21 0.03 -0.55 8.34 8.08 1y2xA1 PHE 18 HA -0.05 0.18 0.44 -0.75 4.62 4.44 1y2xA1 PHE 18 HB2 -0.06 0.03 0.03 -0.04 3.15 3.11 1y2xA1 PHE 18 HB3 0.07 0.00 -0.18 -0.04 3.06 2.92 1y2xA1 PHE 18 HD2 0.14 0.03 -0.30 -0.04 7.28 7.11 1y2xA1 PHE 18 HE2 0.24 0.03 -0.26 -0.04 7.38 7.34 1y2xA1 PHE 18 HZ 0.35 -0.01 -0.15 -0.04 7.32 7.47 1y2xA1 ARG 19 H -0.02 0.51 0.36 -0.55 8.46 8.76 1y2xA1 ARG 19 HA -0.06 0.22 0.90 -0.75 4.34 4.64 1y2xA1 ARG 19 HB2 0.03 0.07 0.12 -0.04 1.90 2.07 1y2xA1 ARG 19 HB3 -0.03 -0.02 -0.03 -0.04 1.80 1.68 1y2xA1 ARG 19 HG2 -0.04 0.03 0.18 -0.04 1.67 1.81 1y2xA1 ARG 19 HG3 -0.04 0.10 -0.24 -0.04 1.67 1.44 1y2xA1 ARG 19 HD2 0.06 0.03 0.01 -0.04 3.22 3.28 1y2xA1 ARG 19 HD3 0.04 -0.07 0.04 -0.04 3.22 3.19 1y2xA1 PRO 20 HA -0.99 0.15 0.75 -0.51 4.44 3.84 1y2xA1 PRO 20 HB2 -0.27 0.01 -0.00 -0.04 2.28 1.98 1y2xA1 PRO 20 HB3 -0.43 0.03 0.10 -0.04 2.02 1.67 1y2xA1 PRO 20 HG2 -0.00 0.04 0.14 -0.04 2.03 2.16 1y2xA1 PRO 20 HG3 0.16 0.06 0.08 -0.04 2.03 2.29 1y2xA1 PRO 20 HD2 0.05 0.10 0.26 -0.04 3.68 4.05 1y2xA1 PRO 20 HD3 0.19 0.17 0.17 -0.04 3.65 4.14 1y2xA1 VAL 21 H -0.49 0.47 0.44 -0.55 8.24 8.11 1y2xA1 VAL 21 HA -0.16 0.25 1.01 -0.75 4.13 4.49 1y2xA1 VAL 21 HB -0.12 -0.02 0.09 -0.04 2.12 2.04 1y2xA1 VAL 21 HG13 -0.11 0.04 -0.18 -0.04 0.97 0.67 1y2xA1 VAL 21 HG23 -0.19 0.01 -0.20 -0.04 0.95 0.52 1y2xA1 GLU 22 H -0.39 0.21 0.30 -0.55 8.60 8.17 1y2xA1 GLU 22 HA -0.17 0.16 0.71 -0.75 4.29 4.24 1y2xA1 GLU 22 HB2 -0.15 0.09 -0.36 -0.04 2.09 1.64 1y2xA1 GLU 22 HB3 -0.19 -0.13 0.01 -0.04 1.99 1.63 1y2xA1 GLU 22 HG2 -0.09 0.03 -0.08 -0.04 2.34 2.16 1y2xA1 GLU 22 HG3 -0.08 0.16 0.10 -0.04 2.34 2.47 1y2xA1 ARG 23 H -0.17 0.27 0.15 -0.55 8.46 8.15 1y2xA1 ARG 23 HA -0.44 0.37 0.83 -0.75 4.34 4.34 1y2xA1 ARG 23 HB2 -1.51 0.07 0.04 -0.04 1.90 0.46 1y2xA1 ARG 23 HB3 -0.78 0.02 0.02 -0.04 1.80 1.02 1y2xA1 ARG 23 HG2 -0.18 -0.08 0.04 -0.04 1.67 1.41 1y2xA1 ARG 23 HG3 -0.07 0.03 0.04 -0.04 1.67 1.62 1y2xA1 ARG 23 HD2 0.02 0.04 -0.05 -0.04 3.22 3.18 1y2xA1 ARG 23 HD3 -0.19 0.01 -0.08 -0.04 3.22 2.91 1y2xA1 THR 24 H 0.08 0.49 0.30 -0.55 8.28 8.59 1y2xA1 THR 24 HA 0.17 0.22 0.88 -0.75 4.39 4.91 1y2xA1 THR 24 HB 0.17 0.08 -0.05 -0.04 4.32 4.48 1y2xA1 THR 24 HG23 0.04 -0.01 -0.37 -0.04 1.22 0.83 1y2xA1 ASN 25 H 0.19 0.23 0.15 -0.55 8.53 8.56 1y2xA1 ASN 25 HA 0.22 0.21 0.97 -0.75 4.76 5.40 1y2xA1 ASN 25 HB2 0.10 -0.05 0.12 -0.04 2.88 3.01 1y2xA1 ASN 25 HB3 0.05 0.12 -0.03 -0.04 2.79 2.89 1y2xA1 ASN 25 HD21 0.32 -0.13 -0.18 -0.04 7.03 6.99 1y2xA1 ASN 25 HD22 0.20 -0.04 -0.08 -0.04 7.74 7.78 1y2xA1 TRP 26 H 0.33 0.56 0.21 -0.55 7.97 8.53 1y2xA1 TRP 26 HA -0.03 0.06 0.60 -0.75 4.62 4.50 1y2xA1 TRP 26 HB2 0.08 0.02 -0.03 -0.04 3.23 3.25 1y2xA1 TRP 26 HB3 -0.01 -0.08 0.13 -0.04 3.23 3.23 1y2xA1 TRP 26 HD1 -0.71 0.05 0.04 -0.04 7.22 6.56 1y2xA1 TRP 26 HE1 -3.07 0.09 0.03 -0.04 10.20 7.20 1y2xA1 TRP 26 HE3 -0.05 0.02 -0.02 -0.04 7.59 7.50 1y2xA1 TRP 26 HZ2 -0.67 0.05 0.04 -0.04 7.44 6.82 1y2xA1 TRP 26 HZ3 -0.04 0.00 0.02 -0.04 7.13 7.07 1y2xA1 TRP 26 HH2 -0.09 0.03 0.03 -0.04 7.19 7.12 1y2xA1 LYS 27 H -1.94 0.10 0.16 -0.55 8.42 6.19 1y2xA1 LYS 27 HA -0.31 0.16 0.28 -0.75 4.32 3.70 1y2xA1 LYS 27 HB2 -0.36 0.01 0.11 -0.04 1.87 1.59 1y2xA1 LYS 27 HB3 -0.56 0.02 0.10 -0.04 1.79 1.31 1y2xA1 LYS 27 HG2 -2.31 -0.05 0.09 -0.04 1.46 -0.86 1y2xA1 LYS 27 HG3 -0.59 0.01 -0.19 -0.04 1.46 0.65 1y2xA1 LYS 27 HD2 -0.31 0.00 0.00 -0.04 1.69 1.35 1y2xA1 LYS 27 HD3 -0.57 -0.00 0.03 -0.04 1.68 1.10 1y2xA1 LYS 27 HE2 -0.55 0.01 0.01 -0.04 2.99 2.42 1y2xA1 LYS 27 HE3 -0.09 -0.00 -0.01 -0.04 2.99 2.85 1y2xA1 TYR 28 H -0.86 0.01 -0.17 -0.55 8.29 6.71 1y2xA1 TYR 28 HA -0.22 0.05 0.39 -0.75 4.56 4.03 1y2xA1 TYR 28 HB2 0.05 0.05 0.05 -0.04 3.06 3.18 1y2xA1 TYR 28 HB3 0.02 0.03 0.04 -0.04 2.98 3.02 1y2xA1 TYR 28 HD2 -0.08 0.09 -0.03 -0.04 7.15 7.09 1y2xA1 TYR 28 HE2 0.15 0.01 0.01 -0.04 6.85 6.98 1y2xA1 ALA 29 H 0.02 0.12 0.09 -0.55 8.40 8.09 1y2xA1 ALA 29 HA 0.02 0.01 0.26 -0.75 4.34 3.88 1y2xA1 ALA 29 HB3 0.09 0.05 -0.26 -0.04 1.41 1.24 1y2xA1 ASN 30 H -0.02 0.04 -0.19 -0.55 8.53 7.82 1y2xA1 ASN 30 HA -0.03 -0.02 0.25 -0.75 4.76 4.21 1y2xA1 ASN 30 HB2 0.01 0.16 -0.11 -0.04 2.88 2.89 1y2xA1 ASN 30 HB3 -0.01 -0.02 0.18 -0.04 2.79 2.91 1y2xA1 ASN 30 HD21 -0.00 -0.03 -0.06 -0.04 7.03 6.90 1y2xA1 ASN 30 HD22 0.01 0.10 -0.14 -0.04 7.74 7.66 1y2xA1 GLY 31 H -0.03 0.41 -0.48 -0.55 8.43 7.79 1y2xA1 GLY 31 HA2 -0.05 0.20 0.28 -0.51 4.01 3.93 1y2xA1 GLY 31 HA3 -0.04 -0.05 0.42 -0.51 4.01 3.83 1y2xA1 GLY 32 H -0.02 0.26 0.29 -0.55 8.43 8.42 1y2xA1 GLY 32 HA2 -0.04 0.03 0.47 -0.51 4.01 3.96 1y2xA1 GLY 32 HA3 -0.07 0.10 0.53 -0.51 4.01 4.06 1y2xA1 THR 33 H -0.16 0.54 0.39 -0.55 8.28 8.50 1y2xA1 THR 33 HA -0.01 0.13 0.90 -0.75 4.39 4.66 1y2xA1 THR 33 HB 0.03 0.05 0.05 -0.04 4.32 4.40 1y2xA1 THR 33 HG23 -0.00 -0.00 -0.20 -0.04 1.22 0.98 1y2xA1 TRP 34 H 0.22 0.17 0.17 -0.55 7.97 7.99 1y2xA1 TRP 34 HA 0.03 0.34 1.01 -0.75 4.62 5.24 1y2xA1 TRP 34 HB2 0.03 -0.02 0.08 -0.04 3.23 3.27 1y2xA1 TRP 34 HB3 0.06 -0.01 -0.06 -0.04 3.23 3.17 1y2xA1 TRP 34 HD1 0.02 -0.01 -0.36 -0.04 7.22 6.83 1y2xA1 TRP 34 HE1 0.03 0.37 0.04 -0.04 10.20 10.61 1y2xA1 TRP 34 HE3 0.07 -0.00 -0.20 -0.04 7.59 7.42 1y2xA1 TRP 34 HZ2 0.06 -0.06 -0.48 -0.04 7.44 6.92 1y2xA1 TRP 34 HZ3 -0.09 0.02 -0.27 -0.04 7.13 6.75 1y2xA1 TRP 34 HH2 -0.24 0.01 -0.16 -0.04 7.19 6.76 1y2xA1 ASP 35 H 0.25 0.64 0.34 -0.55 8.40 9.08 1y2xA1 ASP 35 HA 0.12 0.14 0.84 -0.75 4.63 4.99 1y2xA1 ASP 35 HB2 0.05 0.02 0.00 -0.04 2.71 2.74 1y2xA1 ASP 35 HB3 0.05 0.05 -0.08 -0.04 2.70 2.68 1y2xA1 GLU 36 H 0.05 0.17 0.15 -0.55 8.60 8.42 1y2xA1 GLU 36 HA -0.08 0.36 0.99 -0.75 4.29 4.81 1y2xA1 GLU 36 HB2 -0.02 -0.01 0.17 -0.04 2.09 2.18 1y2xA1 GLU 36 HB3 -0.10 -0.05 0.01 -0.04 1.99 1.81 1y2xA1 GLU 36 HG2 -0.30 0.06 -0.05 -0.04 2.34 2.01 1y2xA1 GLU 36 HG3 0.01 -0.05 -0.11 -0.04 2.34 2.15 1y2xA1 VAL 37 H -0.06 0.75 0.17 -0.55 8.24 8.54 1y2xA1 VAL 37 HA -0.02 0.11 0.81 -0.75 4.13 4.28 1y2xA1 VAL 37 HB -0.00 0.02 -0.02 -0.04 2.12 2.08 1y2xA1 VAL 37 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.81 1y2xA1 VAL 37 HG23 0.01 0.00 -0.33 -0.04 0.95 0.59 1y2xA1 ARG 38 H -0.03 0.18 0.08 -0.55 8.46 8.15 1y2xA1 ARG 38 HA -0.03 0.04 0.32 -0.75 4.34 3.92 1y2xA1 ARG 38 HB2 -0.02 0.12 -0.16 -0.04 1.90 1.80 1y2xA1 ARG 38 HB3 -0.02 0.04 0.17 -0.04 1.80 1.95 1y2xA1 ARG 38 HG2 -0.01 0.02 0.04 -0.04 1.67 1.68 1y2xA1 ARG 38 HG3 -0.01 -0.06 -0.07 -0.04 1.67 1.49 1y2xA1 ARG 38 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 1y2xA1 ARG 38 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.16 1y2xA1 GLY 39 H -0.08 0.03 -0.22 -0.55 8.43 7.62 1y2xA1 GLY 39 HA2 -0.11 -0.02 0.27 -0.51 4.01 3.64 1y2xA1 GLY 39 HA3 -0.07 0.11 0.50 -0.51 4.01 4.04 1y2xA1 GLU 40 H -0.10 0.34 -0.37 -0.55 8.60 7.92 1y2xA1 GLU 40 HA -0.11 0.20 1.00 -0.75 4.29 4.63 1y2xA1 GLU 40 HB2 -0.02 0.06 -0.01 -0.04 2.09 2.08 1y2xA1 GLU 40 HB3 0.00 0.03 -0.05 -0.04 1.99 1.93 1y2xA1 GLU 40 HG2 -0.04 -0.01 -0.16 -0.04 2.34 2.09 1y2xA1 GLU 40 HG3 -0.04 0.13 -0.19 -0.04 2.34 2.21 1y2xA1 TYR 41 H 0.16 0.53 0.35 -0.55 8.29 8.77 1y2xA1 TYR 41 HA 0.13 0.21 0.96 -0.75 4.56 5.11 1y2xA1 TYR 41 HB2 0.08 -0.02 0.18 -0.04 3.06 3.25 1y2xA1 TYR 41 HB3 0.18 -0.00 0.02 -0.04 2.98 3.14 1y2xA1 TYR 41 HD2 -0.03 0.04 -0.01 -0.04 7.15 7.11 1y2xA1 TYR 41 HE2 -0.00 -0.00 -0.04 -0.04 6.85 6.76 1y2xA1 VAL 42 H 0.30 0.69 0.36 -0.55 8.24 9.04 1y2xA1 VAL 42 HA 0.06 0.32 1.14 -0.75 4.13 4.89 1y2xA1 VAL 42 HB 0.05 -0.06 0.06 -0.04 2.12 2.12 1y2xA1 VAL 42 HG13 -0.02 -0.00 -0.30 -0.04 0.97 0.61 1y2xA1 VAL 42 HG23 0.03 -0.00 -0.24 -0.04 0.95 0.70 1y2xA1 LEU 43 H -0.24 0.64 0.28 -0.55 8.37 8.51 1y2xA1 LEU 43 HA -0.87 0.34 1.01 -0.75 4.35 4.08 1y2xA1 LEU 43 HB2 -2.12 -0.05 0.01 -0.04 1.64 -0.57 1y2xA1 LEU 43 HB3 -0.54 -0.01 0.17 -0.04 1.64 1.22 1y2xA1 LEU 43 HG -0.38 0.02 -0.42 -0.04 1.64 0.82 1y2xA1 LEU 43 HD13 -0.90 0.04 -0.16 -0.04 0.93 -0.13 1y2xA1 LEU 43 HD23 -0.21 -0.03 -0.14 -0.04 0.89 0.47 1y2xA1 THR 44 H -0.28 0.54 0.32 -0.55 8.28 8.32 1y2xA1 THR 44 HA -0.07 0.34 1.07 -0.75 4.39 4.97 1y2xA1 THR 44 HB -0.07 -0.11 0.10 -0.04 4.32 4.20 1y2xA1 THR 44 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.06 1y2xA1 MET 45 H 0.02 0.81 0.35 -0.55 8.47 9.10 1y2xA1 MET 45 HA -0.01 0.25 1.08 -0.75 4.52 5.08 1y2xA1 MET 45 HB2 0.10 -0.05 0.01 -0.04 2.15 2.17 1y2xA1 MET 45 HB3 0.08 0.08 0.02 -0.04 2.03 2.17 1y2xA1 MET 45 HG2 -0.01 0.07 -0.19 -0.04 2.63 2.46 1y2xA1 MET 45 HG3 -0.10 -0.07 -0.64 -0.04 2.56 1.71 1y2xA1 MET 45 HE3 -0.03 0.00 -0.30 -0.04 2.10 1.74 1y2xA1 GLY 46 H 0.03 0.56 0.15 -0.55 8.43 8.63 1y2xA1 GLY 46 HA2 0.02 -0.04 0.35 -0.51 4.01 3.84 1y2xA1 GLY 46 HA3 0.03 0.14 0.35 -0.51 4.01 4.01 1y2xA1 GLY 47 H 0.13 0.24 -0.21 -0.55 8.43 8.05 1y2xA1 GLY 47 HA2 0.27 0.11 0.27 -0.51 4.01 4.16 1y2xA1 GLY 47 HA3 0.15 0.03 0.37 -0.51 4.01 4.05 1y2xA1 SER 48 H 0.27 0.13 0.09 -0.55 8.46 8.41 1y2xA1 SER 48 HA -0.08 0.06 0.45 -0.75 4.49 4.16 1y2xA1 SER 48 HB2 0.01 0.07 0.07 -0.04 3.95 4.07 1y2xA1 SER 48 HB3 -0.31 0.04 0.08 -0.04 3.93 3.70 1y2xA1 GLY 49 H 0.08 0.51 0.35 -0.55 8.43 8.82 1y2xA1 GLY 49 HA2 0.22 -0.03 0.40 -0.51 4.01 4.08 1y2xA1 GLY 49 HA3 0.14 0.11 0.81 -0.51 4.01 4.56 1y2xA1 THR 50 H 0.22 0.14 0.17 -0.55 8.28 8.25 1y2xA1 THR 50 HA 0.50 0.14 0.71 -0.75 4.39 4.99 1y2xA1 THR 50 HB 0.23 -0.07 -0.47 -0.04 4.32 3.96 1y2xA1 THR 50 HG23 0.11 0.09 -0.15 -0.04 1.22 1.23 1y2xA1 SER 51 H 0.33 0.24 0.19 -0.55 8.46 8.67 1y2xA1 SER 51 HA 0.05 0.19 0.85 -0.75 4.49 4.82 1y2xA1 SER 51 HB2 -0.09 0.06 -0.10 -0.04 3.95 3.78 1y2xA1 SER 51 HB3 0.42 0.04 -0.42 -0.04 3.93 3.93 1y2xA1 GLY 52 H 0.07 0.74 0.40 -0.55 8.43 9.09 1y2xA1 GLY 52 HA2 0.33 0.04 0.66 -0.51 4.01 4.53 1y2xA1 GLY 52 HA3 0.30 0.09 0.39 -0.51 4.01 4.29 1y2xA1 SER 53 H 0.39 0.23 0.21 -0.55 8.46 8.75 1y2xA1 SER 53 HA 0.22 0.38 1.14 -0.75 4.49 5.48 1y2xA1 SER 53 HB2 0.10 -0.12 -0.04 -0.04 3.95 3.85 1y2xA1 SER 53 HB3 0.07 0.02 -0.12 -0.04 3.93 3.86 1y2xA1 LEU 54 H 0.06 0.76 0.39 -0.55 8.37 9.03 1y2xA1 LEU 54 HA -0.49 0.30 1.05 -0.75 4.35 4.46 1y2xA1 LEU 54 HB2 0.00 -0.03 0.14 -0.04 1.64 1.71 1y2xA1 LEU 54 HB3 -0.60 0.02 0.06 -0.04 1.64 1.08 1y2xA1 LEU 54 HG -0.61 -0.01 -0.19 -0.04 1.64 0.79 1y2xA1 LEU 54 HD13 -0.45 -0.00 -0.06 -0.04 0.93 0.37 1y2xA1 LEU 54 HD23 -1.58 0.02 0.03 -0.04 0.89 -0.68 1y2xA1 ARG 55 H -0.46 0.50 0.34 -0.55 8.46 8.29 1y2xA1 ARG 55 HA -0.33 0.36 1.24 -0.75 4.34 4.86 1y2xA1 ARG 55 HB2 -0.17 -0.10 -0.01 -0.04 1.90 1.58 1y2xA1 ARG 55 HB3 -0.25 -0.09 0.12 -0.04 1.80 1.54 1y2xA1 ARG 55 HG2 -0.19 -0.02 -0.24 -0.04 1.67 1.18 1y2xA1 ARG 55 HG3 -0.19 0.19 0.02 -0.04 1.67 1.65 1y2xA1 ARG 55 HD2 -0.08 0.09 -0.11 -0.04 3.22 3.08 1y2xA1 ARG 55 HD3 -0.08 -0.01 -0.08 -0.04 3.22 3.01 1y2xA1 PHE 56 H -0.52 0.60 0.38 -0.55 8.34 8.25 1y2xA1 PHE 56 HA -0.24 0.35 1.02 -0.75 4.62 5.00 1y2xA1 PHE 56 HB2 -1.21 -0.04 -0.00 -0.04 3.15 1.86 1y2xA1 PHE 56 HB3 0.00 -0.04 -0.15 -0.04 3.06 2.84 1y2xA1 PHE 56 HD2 -0.43 -0.00 -0.48 -0.04 7.28 6.32 1y2xA1 PHE 56 HE2 -0.16 0.03 -0.14 -0.04 7.38 7.07 1y2xA1 PHE 56 HZ -0.46 0.02 -0.09 -0.04 7.32 6.76 1y2xA1 VAL 57 H 0.02 0.57 0.33 -0.55 8.24 8.61 1y2xA1 VAL 57 HA 0.00 0.22 1.07 -0.75 4.13 4.67 1y2xA1 VAL 57 HB -0.07 0.02 0.10 -0.04 2.12 2.13 1y2xA1 VAL 57 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 1y2xA1 VAL 57 HG23 -0.07 -0.01 -0.19 -0.04 0.95 0.64 1y2xA1 SER 58 H -0.36 0.74 0.17 -0.55 8.46 8.46 1y2xA1 SER 58 HA -0.31 0.53 0.95 -0.75 4.49 4.90 1y2xA1 SER 58 HB2 -1.89 0.03 -0.26 -0.04 3.95 1.79 1y2xA1 SER 58 HB3 -0.85 -0.03 0.11 -0.04 3.93 3.13 1y2xA1 SER 59 H -0.07 0.32 0.06 -0.55 8.46 8.21 1y2xA1 SER 59 HA -0.05 0.11 0.51 -0.75 4.49 4.30 1y2xA1 SER 59 HB2 -0.02 0.06 0.07 -0.04 3.95 4.02 1y2xA1 SER 59 HB3 -0.03 0.03 0.06 -0.04 3.93 3.96 1y2xA1 ASP 60 H -0.03 0.08 -0.06 -0.55 8.40 7.84 1y2xA1 ASP 60 HA -0.00 0.13 0.47 -0.75 4.63 4.48 1y2xA1 ASP 60 HB2 0.00 -0.18 0.10 -0.04 2.71 2.59 1y2xA1 ASP 60 HB3 0.01 0.07 -0.09 -0.04 2.70 2.65 1y2xA1 THR 61 H -0.07 0.08 -0.40 -0.55 8.28 7.35 1y2xA1 THR 61 HA 0.00 0.27 0.81 -0.75 4.39 4.72 1y2xA1 THR 61 HB 0.03 0.05 0.07 -0.04 4.32 4.42 1y2xA1 THR 61 HG23 0.02 -0.00 -0.20 -0.04 1.22 1.00 1y2xA1 ASP 62 H -0.03 0.13 -0.15 -0.55 8.40 7.80 1y2xA1 ASP 62 HA -0.01 0.01 0.33 -0.75 4.63 4.20 1y2xA1 ASP 62 HB2 0.00 0.03 -0.08 -0.04 2.71 2.62 1y2xA1 ASP 62 HB3 0.02 0.14 -0.01 -0.04 2.70 2.81 1y2xA1 GLU 63 H -0.07 0.38 0.04 -0.55 8.60 8.41 1y2xA1 GLU 63 HA 0.13 0.19 0.96 -0.75 4.29 4.81 1y2xA1 GLU 63 HB2 0.02 -0.08 -0.01 -0.04 2.09 1.98 1y2xA1 GLU 63 HB3 0.52 -0.03 0.02 -0.04 1.99 2.45 1y2xA1 GLU 63 HG2 0.20 -0.05 -0.01 -0.04 2.34 2.43 1y2xA1 GLU 63 HG3 0.10 0.25 -0.34 -0.04 2.34 2.31 1y2xA1 SER 64 H 0.25 0.25 0.27 -0.55 8.46 8.67 1y2xA1 SER 64 HA 0.28 0.18 0.68 -0.75 4.49 4.89 1y2xA1 SER 64 HB2 -0.00 0.06 0.10 -0.04 3.95 4.06 1y2xA1 SER 64 HB3 0.02 0.04 -0.01 -0.04 3.93 3.95 1y2xA1 PHE 65 H -0.19 0.57 0.39 -0.55 8.34 8.56 1y2xA1 PHE 65 HA -0.14 0.15 0.56 -0.75 4.62 4.43 1y2xA1 PHE 65 HB2 -0.43 0.07 0.01 -0.04 3.15 2.76 1y2xA1 PHE 65 HB3 -0.88 0.02 -0.04 -0.04 3.06 2.12 1y2xA1 PHE 65 HD2 -0.31 -0.01 -0.40 -0.04 7.28 6.52 1y2xA1 PHE 65 HE2 -0.33 0.01 -0.17 -0.04 7.38 6.84 1y2xA1 PHE 65 HZ -0.64 0.04 -0.17 -0.04 7.32 6.51 1y2xA1 VAL 66 H 0.07 0.72 0.34 -0.55 8.24 8.82 1y2xA1 VAL 66 HA -0.10 0.31 1.07 -0.75 4.13 4.65 1y2xA1 VAL 66 HB 0.04 -0.03 0.07 -0.04 2.12 2.17 1y2xA1 VAL 66 HG13 0.03 -0.01 -0.27 -0.04 0.97 0.68 1y2xA1 VAL 66 HG23 -0.05 -0.02 -0.24 -0.04 0.95 0.60 1y2xA1 ALA 67 H 0.07 0.69 0.32 -0.55 8.40 8.94 1y2xA1 ALA 67 HA -0.01 0.27 1.08 -0.75 4.34 4.93 1y2xA1 ALA 67 HB3 0.20 -0.00 0.02 -0.04 1.41 1.59 1y2xA1 THR 68 H -0.35 0.73 0.32 -0.55 8.28 8.43 1y2xA1 THR 68 HA -0.07 0.26 1.10 -0.75 4.39 4.93 1y2xA1 THR 68 HB -0.52 -0.03 -0.07 -0.04 4.32 3.66 1y2xA1 THR 68 HG23 -0.37 0.01 -0.28 -0.04 1.22 0.54 1y2xA1 PHE 69 H -0.01 0.66 0.37 -0.55 8.34 8.81 1y2xA1 PHE 69 HA -0.54 0.30 0.98 -0.75 4.62 4.61 1y2xA1 PHE 69 HB2 -0.06 -0.04 0.04 -0.04 3.15 3.06 1y2xA1 PHE 69 HB3 -0.09 0.07 0.04 -0.04 3.06 3.05 1y2xA1 PHE 69 HD2 -0.00 0.09 -0.10 -0.04 7.28 7.23 1y2xA1 PHE 69 HE2 -0.04 -0.01 -0.19 -0.04 7.38 7.10 1y2xA1 PHE 69 HZ 0.04 -0.04 -0.16 -0.04 7.32 7.12 1y2xA1 GLY 70 H -0.75 0.57 0.28 -0.55 8.43 7.98 1y2xA1 GLY 70 HA2 -0.16 0.07 0.51 -0.51 4.01 3.92 1y2xA1 GLY 70 HA3 -0.36 0.09 0.44 -0.51 4.01 3.67 1y2xA1 VAL 71 H 0.15 0.50 0.26 -0.55 8.24 8.60 1y2xA1 VAL 71 HA 0.07 0.30 0.79 -0.75 4.13 4.53 1y2xA1 VAL 71 HB -0.29 -0.09 0.07 -0.04 2.12 1.77 1y2xA1 VAL 71 HG13 -0.54 -0.03 -0.34 -0.04 0.97 0.02 1y2xA1 VAL 71 HG23 -0.43 0.02 -0.29 -0.04 0.95 0.20 1y2xA1 HIS 72 H 0.27 0.94 0.19 -0.55 8.41 9.26 1y2xA1 HIS 72 HA 0.02 0.02 0.90 -0.75 4.63 4.82 1y2xA1 HIS 72 HB2 -0.25 -0.04 -0.14 -0.04 3.26 2.80 1y2xA1 HIS 72 HB3 -0.09 0.18 0.04 -0.04 3.20 3.29 1y2xA1 HIS 72 HD2 -0.11 0.13 -0.09 -0.04 6.97 6.86 1y2xA1 HIS 72 HE1 -0.07 -0.03 -0.04 -0.04 7.75 7.56 1y2xA1 ASN 73 H -0.47 0.13 0.06 -0.55 8.53 7.71 1y2xA1 ASN 73 HA -0.60 0.01 0.30 -0.75 4.76 3.71 1y2xA1 ASN 73 HB2 -0.37 0.16 -0.07 -0.04 2.88 2.56 1y2xA1 ASN 73 HB3 -0.12 0.02 0.22 -0.04 2.79 2.88 1y2xA1 ASN 73 HD21 -0.12 -0.02 -0.01 -0.04 7.03 6.84 1y2xA1 ASN 73 HD22 -0.13 0.06 -0.01 -0.04 7.74 7.62 1y2xA1 TYR 74 H -0.42 -0.02 -0.31 -0.55 8.29 6.99 1y2xA1 TYR 74 HA -0.00 -0.04 0.18 -0.75 4.56 3.94 1y2xA1 TYR 74 HB2 0.03 0.20 0.04 -0.04 3.06 3.28 1y2xA1 TYR 74 HB3 0.10 -0.02 0.12 -0.04 2.98 3.14 1y2xA1 TYR 74 HD2 0.10 0.11 -0.14 -0.04 7.15 7.17 1y2xA1 TYR 74 HE2 0.04 0.01 -0.02 -0.04 6.85 6.84 1y2xA1 LYS 75 H -0.02 0.36 -0.49 -0.55 8.42 7.71 1y2xA1 LYS 75 HA 0.02 0.12 0.86 -0.75 4.32 4.57 1y2xA1 LYS 75 HB2 0.05 0.10 0.07 -0.04 1.87 2.05 1y2xA1 LYS 75 HB3 0.03 0.10 0.10 -0.04 1.79 1.97 1y2xA1 LYS 75 HG2 0.05 -0.01 0.04 -0.04 1.46 1.50 1y2xA1 LYS 75 HG3 0.07 0.03 -0.26 -0.04 1.46 1.26 1y2xA1 LYS 75 HD2 0.04 0.02 0.02 -0.04 1.69 1.73 1y2xA1 LYS 75 HD3 0.03 0.04 0.05 -0.04 1.68 1.76 1y2xA1 LYS 75 HE2 0.04 -0.04 0.03 -0.04 2.99 2.97 1y2xA1 LYS 75 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 1y2xA1 ARG 76 H -0.08 0.18 0.16 -0.55 8.46 8.16 1y2xA1 ARG 76 HA -0.07 0.12 0.68 -0.75 4.34 4.32 1y2xA1 ARG 76 HB2 -0.39 0.01 0.13 -0.04 1.90 1.61 1y2xA1 ARG 76 HB3 -0.25 -0.01 0.12 -0.04 1.80 1.62 1y2xA1 ARG 76 HG2 -0.70 0.13 -0.39 -0.04 1.67 0.68 1y2xA1 ARG 76 HG3 -1.87 -0.07 -0.01 -0.04 1.67 -0.32 1y2xA1 ARG 76 HD2 -0.33 -0.11 0.08 -0.04 3.22 2.82 1y2xA1 ARG 76 HD3 -0.21 0.16 0.19 -0.04 3.22 3.31 1y2xA1 TRP 77 H -0.09 0.52 0.35 -0.55 7.97 8.20 1y2xA1 TRP 77 HA -0.05 0.23 0.51 -0.75 4.62 4.56 1y2xA1 TRP 77 HB2 -0.10 0.00 0.20 -0.04 3.23 3.29 1y2xA1 TRP 77 HB3 -0.05 0.14 -0.04 -0.04 3.23 3.24 1y2xA1 TRP 77 HD1 0.00 -0.06 -0.44 -0.04 7.22 6.68 1y2xA1 TRP 77 HE1 0.03 0.05 -0.36 -0.04 10.20 9.88 1y2xA1 TRP 77 HE3 -0.25 0.13 -0.42 -0.04 7.59 7.01 1y2xA1 TRP 77 HZ2 -0.19 -0.01 -0.31 -0.04 7.44 6.88 1y2xA1 TRP 77 HZ3 -0.85 -0.05 -0.35 -0.04 7.13 5.85 1y2xA1 TRP 77 HH2 -1.37 -0.04 -0.25 -0.04 7.19 5.49 1y2xA1 CYS 78 H 0.29 0.30 0.18 -0.55 8.50 8.73 1y2xA1 CYS 78 HA -0.52 0.28 0.66 -0.75 4.58 4.25 1y2xA1 CYS 78 HB2 -0.29 -0.03 0.04 -0.04 2.97 2.65 1y2xA1 CYS 78 HB3 0.18 0.09 -0.17 -0.04 2.97 3.03 1y2xA1 ASP 79 H -0.38 0.53 0.30 -0.55 8.40 8.30 1y2xA1 ASP 79 HA -0.31 0.10 0.47 -0.75 4.63 4.14 1y2xA1 ASP 79 HB2 0.11 0.10 -0.28 -0.04 2.71 2.61 1y2xA1 ASP 79 HB3 0.06 -0.07 -0.14 -0.04 2.70 2.51 1y2xA1 ILE 80 H 0.06 0.25 0.11 -0.55 8.25 8.12 1y2xA1 ILE 80 HA 0.07 0.31 0.98 -0.75 4.18 4.79 1y2xA1 ILE 80 HB 0.26 -0.02 -0.06 -0.04 1.89 2.03 1y2xA1 ILE 80 HG12 0.02 0.02 -0.18 -0.04 1.49 1.31 1y2xA1 ILE 80 HG13 0.10 -0.08 -0.58 -0.04 1.21 0.61 1y2xA1 ILE 80 HG23 -0.04 -0.02 -0.27 -0.04 0.93 0.57 1y2xA1 ILE 80 HD13 0.05 -0.02 -0.41 -0.04 0.88 0.45 1y2xA1 VAL 81 H 0.10 0.71 0.29 -0.55 8.24 8.79 1y2xA1 VAL 81 HA 0.08 0.18 0.85 -0.75 4.13 4.48 1y2xA1 VAL 81 HB 0.05 -0.08 0.07 -0.04 2.12 2.12 1y2xA1 VAL 81 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1y2xA1 VAL 81 HG23 0.08 0.02 -0.21 -0.04 0.95 0.79 1y2xA1 THR 82 H 0.05 0.22 0.05 -0.55 8.28 8.05 1y2xA1 THR 82 HA 0.03 0.17 0.77 -0.75 4.39 4.60 1y2xA1 THR 82 HB -0.14 0.02 -0.14 -0.04 4.32 4.02 1y2xA1 THR 82 HG23 0.14 -0.00 -0.21 -0.04 1.22 1.10 1y2xA1 ASN 83 H 0.09 0.11 0.21 -0.55 8.53 8.40 1y2xA1 ASN 83 HA 0.07 0.03 0.38 -0.75 4.76 4.48 1y2xA1 ASN 83 HB2 0.04 0.16 0.20 -0.04 2.88 3.24 1y2xA1 ASN 83 HB3 0.04 0.04 0.24 -0.04 2.79 3.06 1y2xA1 ASN 83 HD21 0.06 0.04 0.02 -0.04 7.03 7.11 1y2xA1 ASN 83 HD22 0.04 0.08 -0.01 -0.04 7.74 7.82 1y2xA1 LEU 84 H 0.04 0.02 -0.22 -0.55 8.37 7.66 1y2xA1 LEU 84 HA 0.01 0.06 0.25 -0.75 4.35 3.91 1y2xA1 LEU 84 HB2 0.01 -0.04 -0.08 -0.04 1.64 1.49 1y2xA1 LEU 84 HB3 -0.00 0.15 -0.04 -0.04 1.64 1.71 1y2xA1 LEU 84 HG 0.02 -0.10 -0.21 -0.04 1.64 1.31 1y2xA1 LEU 84 HD13 -0.02 0.04 -0.19 -0.04 0.93 0.72 1y2xA1 LEU 84 HD23 0.01 0.04 -0.22 -0.04 0.89 0.68 1y2xA1 THR 85 H 0.00 0.08 0.14 -0.55 8.28 7.96 1y2xA1 THR 85 HA 0.01 0.19 0.66 -0.75 4.39 4.49 1y2xA1 THR 85 HB -0.00 -0.04 0.15 -0.04 4.32 4.38 1y2xA1 THR 85 HG23 -0.00 0.05 0.06 -0.04 1.22 1.28 1y2xA1 ASN 86 H -0.00 0.19 0.11 -0.55 8.53 8.28 1y2xA1 ASN 86 HA -0.01 0.14 0.31 -0.75 4.76 4.45 1y2xA1 ASN 86 HB2 -0.00 -0.02 0.04 -0.04 2.88 2.86 1y2xA1 ASN 86 HB3 -0.01 0.04 0.02 -0.04 2.79 2.81 1y2xA1 ASN 86 HD21 -0.00 0.04 -0.02 -0.04 7.03 7.01 1y2xA1 ASN 86 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 1y2xA1 GLU 87 H -0.01 0.01 -0.39 -0.55 8.60 7.66 1y2xA1 GLU 87 HA -0.01 0.16 0.48 -0.75 4.29 4.17 1y2xA1 GLU 87 HB2 -0.01 -0.02 -0.03 -0.04 2.09 1.99 1y2xA1 GLU 87 HB3 -0.01 0.02 0.05 -0.04 1.99 2.02 1y2xA1 GLU 87 HG2 -0.00 0.05 -0.01 -0.04 2.34 2.33 1y2xA1 GLU 87 HG3 -0.00 0.05 -0.05 -0.04 2.34 2.30 1y2xA1 GLN 88 H -0.01 0.50 -0.56 -0.55 8.47 7.85 1y2xA1 GLN 88 HA -0.01 0.13 0.71 -0.75 4.36 4.44 1y2xA1 GLN 88 HB2 -0.01 0.04 0.11 -0.04 2.15 2.25 1y2xA1 GLN 88 HB3 -0.01 0.01 0.04 -0.04 2.02 2.01 1y2xA1 GLN 88 HG2 -0.02 0.05 -0.10 -0.04 2.40 2.28 1y2xA1 GLN 88 HG3 -0.01 -0.07 -0.19 -0.04 2.39 2.08 1y2xA1 GLN 88 HE21 -0.03 0.05 -0.04 -0.04 6.97 6.92 1y2xA1 GLN 88 HE22 -0.04 0.02 -0.07 -0.04 7.69 7.56 1y2xA1 THR 89 H -0.01 0.26 -0.13 -0.55 8.28 7.85 1y2xA1 THR 89 HA -0.04 0.20 0.53 -0.75 4.39 4.33 1y2xA1 THR 89 HB -0.03 -0.09 0.10 -0.04 4.32 4.26 1y2xA1 THR 89 HG23 -0.02 0.06 -0.07 -0.04 1.22 1.15 1y2xA1 ALA 90 H -0.05 0.20 0.03 -0.55 8.40 8.04 1y2xA1 ALA 90 HA 0.00 0.10 0.34 -0.75 4.34 4.03 1y2xA1 ALA 90 HB3 -0.05 0.02 -0.14 -0.04 1.41 1.20 1y2xA1 LEU 91 H 0.01 0.09 -0.21 -0.55 8.37 7.71 1y2xA1 LEU 91 HA 0.08 0.08 0.31 -0.75 4.35 4.07 1y2xA1 LEU 91 HB2 0.03 0.02 0.04 -0.04 1.64 1.69 1y2xA1 LEU 91 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.56 1y2xA1 LEU 91 HG 0.08 0.02 -0.05 -0.04 1.64 1.65 1y2xA1 LEU 91 HD13 0.04 0.02 -0.02 -0.04 0.93 0.92 1y2xA1 LEU 91 HD23 0.04 0.02 -0.25 -0.04 0.89 0.66 1y2xA1 VAL 92 H 0.02 0.05 -0.40 -0.55 8.24 7.36 1y2xA1 VAL 92 HA 0.02 0.09 0.33 -0.75 4.13 3.82 1y2xA1 VAL 92 HB -0.00 0.03 0.11 -0.04 2.12 2.22 1y2xA1 VAL 92 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.75 1y2xA1 VAL 92 HG23 0.01 0.05 0.06 -0.04 0.95 1.03 1y2xA1 ILE 93 H 0.01 0.48 -0.17 -0.55 8.25 8.02 1y2xA1 ILE 93 HA -0.07 0.02 0.21 -0.75 4.18 3.59 1y2xA1 ILE 93 HB 0.05 0.00 -0.00 -0.04 1.89 1.89 1y2xA1 ILE 93 HG12 -0.01 0.11 -0.17 -0.04 1.49 1.38 1y2xA1 ILE 93 HG13 0.01 -0.00 -0.14 -0.04 1.21 1.03 1y2xA1 ILE 93 HG23 0.13 -0.00 -0.27 -0.04 0.93 0.74 1y2xA1 ILE 93 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.66 1y2xA1 ASN 94 H 0.10 0.65 -0.21 -0.55 8.53 8.53 1y2xA1 ASN 94 HA 0.32 -0.00 0.13 -0.75 4.76 4.45 1y2xA1 ASN 94 HB2 0.17 0.09 -0.04 -0.04 2.88 3.05 1y2xA1 ASN 94 HB3 0.20 0.08 -0.12 -0.04 2.79 2.91 1y2xA1 ASN 94 HD21 0.30 -0.02 -0.35 -0.04 7.03 6.92 1y2xA1 ASN 94 HD22 0.27 0.03 -0.04 -0.04 7.74 7.95 1y2xA1 GLN 95 H 0.03 0.34 -0.42 -0.55 8.47 7.87 1y2xA1 GLN 95 HA -0.73 0.02 0.35 -0.75 4.36 3.25 1y2xA1 GLN 95 HB2 -0.01 0.21 0.07 -0.04 2.15 2.38 1y2xA1 GLN 95 HB3 -0.06 -0.03 -0.07 -0.04 2.02 1.82 1y2xA1 GLN 95 HG2 0.59 -0.06 0.02 -0.04 2.40 2.91 1y2xA1 GLN 95 HG3 0.23 0.08 0.02 -0.04 2.39 2.69 1y2xA1 GLN 95 HE21 0.15 -0.02 -0.02 -0.04 6.97 7.04 1y2xA1 GLN 95 HE22 0.29 -0.00 -0.01 -0.04 7.69 7.92 1y2xA1 GLU 96 H -0.15 0.44 -0.28 -0.55 8.60 8.06 1y2xA1 GLU 96 HA -0.19 0.01 0.27 -0.75 4.29 3.62 1y2xA1 GLU 96 HB2 -0.35 0.19 0.07 -0.04 2.09 1.96 1y2xA1 GLU 96 HB3 -0.28 -0.13 0.06 -0.04 1.99 1.60 1y2xA1 GLU 96 HG2 -0.12 -0.05 -0.03 -0.04 2.34 2.11 1y2xA1 GLU 96 HG3 -0.11 0.28 0.01 -0.04 2.34 2.48 1y2xA1 TYR 97 H -0.20 0.36 -0.60 -0.55 8.29 7.30 1y2xA1 TYR 97 HA -0.40 -0.01 0.25 -0.75 4.56 3.65 1y2xA1 TYR 97 HB2 -0.42 0.17 -0.10 -0.04 3.06 2.66 1y2xA1 TYR 97 HB3 -0.76 0.00 -0.05 -0.04 2.98 2.13 1y2xA1 TYR 97 HD2 -0.18 0.22 -0.11 -0.04 7.15 7.05 1y2xA1 TYR 97 HE2 0.01 -0.05 -0.24 -0.04 6.85 6.53 1y2xA1 TYR 98 H -0.27 0.46 -0.55 -0.55 8.29 7.38 1y2xA1 TYR 98 HA -0.13 0.16 0.71 -0.75 4.56 4.54 1y2xA1 TYR 98 HB2 -0.60 0.04 0.14 -0.04 3.06 2.60 1y2xA1 TYR 98 HB3 -0.00 -0.02 0.14 -0.04 2.98 3.06 1y2xA1 TYR 98 HD2 -0.58 0.04 -0.06 -0.04 7.15 6.50 1y2xA1 TYR 98 HE2 -0.11 0.04 -0.13 -0.04 6.85 6.61 1y2xA1 GLY 99 H -0.15 0.15 -0.24 -0.55 8.43 7.65 1y2xA1 GLY 99 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 1y2xA1 GLY 99 HA3 -0.03 0.10 0.45 -0.51 4.01 4.03 1y2xA1 VAL 100 H -0.16 0.47 0.16 -0.55 8.24 8.16 1y2xA1 VAL 100 HA -0.09 0.20 0.76 -0.75 4.13 4.24 1y2xA1 VAL 100 HB -0.21 0.09 0.21 -0.04 2.12 2.16 1y2xA1 VAL 100 HG13 -0.12 -0.06 -0.03 -0.04 0.97 0.73 1y2xA1 VAL 100 HG23 -0.11 0.01 0.03 -0.04 0.95 0.84 1y2xA1 PRO 101 HA -0.10 0.09 0.32 -0.51 4.44 4.23 1y2xA1 PRO 101 HB2 -0.06 -0.01 0.10 -0.04 2.28 2.26 1y2xA1 PRO 101 HB3 -0.06 0.07 0.07 -0.04 2.02 2.06 1y2xA1 PRO 101 HG2 -0.05 0.05 0.11 -0.04 2.03 2.10 1y2xA1 PRO 101 HG3 -0.05 0.11 0.11 -0.04 2.03 2.15 1y2xA1 PRO 101 HD2 -0.07 0.05 0.24 -0.04 3.68 3.86 1y2xA1 PRO 101 HD3 -0.06 0.39 0.42 -0.04 3.65 4.35 1y2xA1 ILE 102 H -0.09 0.14 -0.04 -0.55 8.25 7.71 1y2xA1 ILE 102 HA -0.08 0.12 0.49 -0.75 4.18 3.95 1y2xA1 ILE 102 HB -0.07 0.04 -0.09 -0.04 1.89 1.73 1y2xA1 ILE 102 HG12 -0.06 0.05 0.03 -0.04 1.49 1.48 1y2xA1 ILE 102 HG13 -0.09 -0.12 0.09 -0.04 1.21 1.05 1y2xA1 ILE 102 HG23 -0.04 0.02 0.04 -0.04 0.93 0.91 1y2xA1 ILE 102 HD13 -0.08 0.01 -0.05 -0.04 0.88 0.72 1y2xA1 ARG 103 H -0.19 0.11 -0.27 -0.55 8.46 7.57 1y2xA1 ARG 103 HA -0.16 0.05 0.49 -0.75 4.34 3.96 1y2xA1 ARG 103 HB2 -0.39 0.29 -0.05 -0.04 1.90 1.71 1y2xA1 ARG 103 HB3 -0.97 -0.03 -0.22 -0.04 1.80 0.53 1y2xA1 ARG 103 HG2 -0.27 -0.09 -0.10 -0.04 1.67 1.16 1y2xA1 ARG 103 HG3 -0.34 -0.00 -0.07 -0.04 1.67 1.21 1y2xA1 ARG 103 HD2 -1.20 0.05 -0.18 -0.04 3.22 1.84 1y2xA1 ARG 103 HD3 -0.53 -0.00 -0.13 -0.04 3.22 2.52 1y2xA1 ASP 104 H -0.21 0.65 -0.04 -0.55 8.40 8.25 1y2xA1 ASP 104 HA -0.36 0.14 0.39 -0.75 4.63 4.04 1y2xA1 ASP 104 HB2 -0.16 0.09 0.05 -0.04 2.71 2.66 1y2xA1 ASP 104 HB3 -0.20 -0.01 -0.08 -0.04 2.70 2.36 1y2xA1 GLN 105 H -0.16 0.47 -0.24 -0.55 8.47 8.00 1y2xA1 GLN 105 HA -0.17 0.02 0.37 -0.75 4.36 3.83 1y2xA1 GLN 105 HB2 -0.10 -0.01 0.10 -0.04 2.15 2.10 1y2xA1 GLN 105 HB3 -0.10 0.12 0.18 -0.04 2.02 2.18 1y2xA1 GLN 105 HG2 -0.08 0.03 -0.27 -0.04 2.40 2.03 1y2xA1 GLN 105 HG3 -0.08 -0.02 -0.03 -0.04 2.39 2.22 1y2xA1 GLN 105 HE21 -0.03 -0.03 0.01 -0.04 6.97 6.88 1y2xA1 GLN 105 HE22 -0.04 0.04 0.02 -0.04 7.69 7.66 1y2xA1 ALA 106 H -0.14 0.39 -0.12 -0.55 8.40 7.99 1y2xA1 ALA 106 HA -0.13 0.01 0.43 -0.75 4.34 3.89 1y2xA1 ALA 106 HB3 -0.07 0.02 0.10 -0.04 1.41 1.43 1y2xA1 ARG 107 H -0.49 0.42 -0.34 -0.55 8.46 7.50 1y2xA1 ARG 107 HA -1.44 -0.03 0.37 -0.75 4.34 2.48 1y2xA1 ARG 107 HB2 -1.98 -0.06 -0.01 -0.04 1.90 -0.19 1y2xA1 ARG 107 HB3 -0.96 0.20 0.14 -0.04 1.80 1.14 1y2xA1 ARG 107 HG2 -1.32 0.01 -0.31 -0.04 1.67 0.01 1y2xA1 ARG 107 HG3 -2.71 -0.08 -0.14 -0.04 1.67 -1.31 1y2xA1 ARG 107 HD2 -0.39 -0.06 -0.14 -0.04 3.22 2.59 1y2xA1 ARG 107 HD3 -0.95 -0.07 -0.17 -0.04 3.22 1.99 1y2xA1 GLU 108 H -0.50 0.56 -0.01 -0.55 8.60 8.11 1y2xA1 GLU 108 HA -0.58 -0.00 0.38 -0.75 4.29 3.34 1y2xA1 GLU 108 HB2 -0.23 0.06 0.15 -0.04 2.09 2.03 1y2xA1 GLU 108 HB3 -0.15 -0.05 0.01 -0.04 1.99 1.77 1y2xA1 GLU 108 HG2 -0.22 -0.05 -0.00 -0.04 2.34 2.03 1y2xA1 GLU 108 HG3 -0.50 0.04 0.02 -0.04 2.34 1.86 1y2xA1 ASN 109 H -0.19 0.49 -0.29 -0.55 8.53 7.99 1y2xA1 ASN 109 HA -0.04 -0.01 0.35 -0.75 4.76 4.32 1y2xA1 ASN 109 HB2 -0.06 0.18 0.15 -0.04 2.88 3.11 1y2xA1 ASN 109 HB3 -0.00 -0.09 0.07 -0.04 2.79 2.73 1y2xA1 ASN 109 HD21 -0.03 -0.08 -0.06 -0.04 7.03 6.82 1y2xA1 ASN 109 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.66 1y2xA1 GLN 110 H -0.05 0.35 -0.45 -0.55 8.47 7.77 1y2xA1 GLN 110 HA 0.17 0.02 0.35 -0.75 4.36 4.14 1y2xA1 GLN 110 HB2 0.05 0.00 -0.14 -0.04 2.15 2.02 1y2xA1 GLN 110 HB3 0.06 -0.02 0.13 -0.04 2.02 2.15 1y2xA1 GLN 110 HG2 0.16 0.02 -0.02 -0.04 2.40 2.52 1y2xA1 GLN 110 HG3 0.08 0.12 -0.09 -0.04 2.39 2.46 1y2xA1 GLN 110 HE21 0.03 -0.10 0.02 -0.04 6.97 6.89 1y2xA1 GLN 110 HE22 0.06 0.43 0.08 -0.04 7.69 8.22 1y2xA1 LEU 111 H 0.12 -0.00 -0.06 -0.55 8.37 7.88 1y2xA1 LEU 111 HA 0.07 0.09 0.41 -0.75 4.35 4.17 1y2xA1 LEU 111 HB2 0.13 -0.03 0.06 -0.04 1.64 1.76 1y2xA1 LEU 111 HB3 0.15 -0.04 0.02 -0.04 1.64 1.73 1y2xA1 LEU 111 HG 0.05 -0.01 -0.04 -0.04 1.64 1.60 1y2xA1 LEU 111 HD13 0.13 0.03 0.11 -0.04 0.93 1.15 1y2xA1 LEU 111 HD23 0.07 0.03 0.04 -0.04 0.89 1.00 1y2xA1 THR 112 H 0.08 0.16 0.24 -0.55 8.28 8.21 1y2xA1 THR 112 HA 0.08 0.16 0.76 -0.75 4.39 4.65 1y2xA1 THR 112 HB 0.11 -0.01 0.17 -0.04 4.32 4.55 1y2xA1 THR 112 HG23 0.00 0.03 0.08 -0.04 1.22 1.29 1y2xA1 SER 113 H 0.15 0.15 -0.05 -0.55 8.46 8.16 1y2xA1 SER 113 HA 0.15 0.34 0.90 -0.75 4.49 5.12 1y2xA1 SER 113 HB2 0.09 -0.01 -0.22 -0.04 3.95 3.76 1y2xA1 SER 113 HB3 0.08 -0.04 0.04 -0.04 3.93 3.97 1y2xA1 TYR 114 H 0.14 0.68 0.36 -0.55 8.29 8.91 1y2xA1 TYR 114 HA 0.03 0.13 0.67 -0.75 4.56 4.64 1y2xA1 TYR 114 HB2 0.05 0.12 -0.14 -0.04 3.06 3.05 1y2xA1 TYR 114 HB3 0.02 -0.09 -0.10 -0.04 2.98 2.77 1y2xA1 TYR 114 HD2 0.01 -0.00 -0.03 -0.04 7.15 7.09 1y2xA1 TYR 114 HE2 0.02 -0.00 0.03 -0.04 6.85 6.86 1y2xA1 ASN 115 H -0.96 0.32 0.24 -0.55 8.53 7.59 1y2xA1 ASN 115 HA -0.27 0.24 0.76 -0.75 4.76 4.73 1y2xA1 ASN 115 HB2 -0.17 0.07 0.13 -0.04 2.88 2.87 1y2xA1 ASN 115 HB3 -0.15 0.01 -0.09 -0.04 2.79 2.52 1y2xA1 ASN 115 HD21 -0.11 0.02 -0.05 -0.04 7.03 6.84 1y2xA1 ASN 115 HD22 -0.13 -0.05 -0.18 -0.04 7.74 7.34 1y2xA1 VAL 116 H -0.14 0.59 0.41 -0.55 8.24 8.55 1y2xA1 VAL 116 HA -0.13 0.13 0.61 -0.75 4.13 3.99 1y2xA1 VAL 116 HB -0.05 0.06 -0.14 -0.04 2.12 1.96 1y2xA1 VAL 116 HG13 0.13 -0.00 -0.23 -0.04 0.97 0.83 1y2xA1 VAL 116 HG23 0.07 0.02 0.11 -0.04 0.95 1.11 1y2xA1 ALA 117 H 0.02 0.25 0.19 -0.55 8.40 8.31 1y2xA1 ALA 117 HA 0.00 0.26 1.04 -0.75 4.34 4.89 1y2xA1 ALA 117 HB3 -0.04 -0.00 -0.13 -0.04 1.41 1.20 1y2xA1 ASN 118 H 0.16 0.44 0.21 -0.55 8.53 8.78 1y2xA1 ASN 118 HA 0.13 0.17 0.79 -0.75 4.76 5.10 1y2xA1 ASN 118 HB2 0.17 -0.08 0.29 -0.04 2.88 3.21 1y2xA1 ASN 118 HB3 0.35 0.04 0.19 -0.04 2.79 3.32 1y2xA1 ASN 118 HD21 0.29 0.05 0.01 -0.04 7.03 7.35 1y2xA1 ASN 118 HD22 0.43 -0.00 0.09 -0.04 7.74 8.22 1y2xA1 ALA 119 H 0.08 0.14 0.20 -0.55 8.40 8.27 1y2xA1 ALA 119 HA 0.03 0.16 0.37 -0.75 4.34 4.16 1y2xA1 ALA 119 HB3 0.04 0.03 0.13 -0.04 1.41 1.56 1y2xA1 LYS 120 H 0.07 -0.05 -0.27 -0.55 8.42 7.61 1y2xA1 LYS 120 HA 0.03 0.20 0.60 -0.75 4.32 4.40 1y2xA1 LYS 120 HB2 0.08 -0.12 0.04 -0.04 1.87 1.83 1y2xA1 LYS 120 HB3 0.05 0.06 0.08 -0.04 1.79 1.93 1y2xA1 LYS 120 HG2 0.04 0.06 0.01 -0.04 1.46 1.53 1y2xA1 LYS 120 HG3 0.06 -0.07 0.01 -0.04 1.46 1.43 1y2xA1 LYS 120 HD2 0.08 -0.02 -0.00 -0.04 1.69 1.70 1y2xA1 LYS 120 HD3 0.05 -0.00 0.02 -0.04 1.68 1.70 1y2xA1 LYS 120 HE2 0.04 0.12 0.04 -0.04 2.99 3.14 1y2xA1 LYS 120 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 1y2xA1 GLY 121 H 0.02 0.41 -0.42 -0.55 8.43 7.89 1y2xA1 GLY 121 HA2 -0.02 0.06 0.21 -0.51 4.01 3.76 1y2xA1 GLY 121 HA3 -0.02 0.16 0.52 -0.51 4.01 4.16 1y2xA1 ARG 122 H -0.03 -0.05 -0.29 -0.55 8.46 7.54 1y2xA1 ARG 122 HA -0.19 0.19 0.64 -0.75 4.34 4.23 1y2xA1 ARG 122 HB2 -0.04 0.06 0.01 -0.04 1.90 1.89 1y2xA1 ARG 122 HB3 -0.16 -0.15 0.04 -0.04 1.80 1.49 1y2xA1 ARG 122 HG2 -0.74 0.06 -0.11 -0.04 1.67 0.85 1y2xA1 ARG 122 HG3 -0.20 0.20 0.04 -0.04 1.67 1.66 1y2xA1 ARG 122 HD2 0.03 -0.08 -0.11 -0.04 3.22 3.02 1y2xA1 ARG 122 HD3 -0.16 -0.05 -0.10 -0.04 3.22 2.87 1y2xA1 ARG 123 H -0.34 0.19 0.23 -0.55 8.46 7.99 1y2xA1 ARG 123 HA -0.29 0.23 0.90 -0.75 4.34 4.42 1y2xA1 ARG 123 HB2 -0.23 -0.06 0.07 -0.04 1.90 1.64 1y2xA1 ARG 123 HB3 -0.19 0.06 0.00 -0.04 1.80 1.63 1y2xA1 ARG 123 HG2 -0.13 0.01 -0.11 -0.04 1.67 1.40 1y2xA1 ARG 123 HG3 -0.15 0.08 0.03 -0.04 1.67 1.59 1y2xA1 ARG 123 HD2 -0.12 -0.02 -0.01 -0.04 3.22 3.03 1y2xA1 ARG 123 HD3 -0.11 -0.00 -0.06 -0.04 3.22 3.01 1y2xA1 PHE 124 H -0.14 0.75 0.43 -0.55 8.34 8.84 1y2xA1 PHE 124 HA -0.35 0.22 0.98 -0.75 4.62 4.72 1y2xA1 PHE 124 HB2 -0.32 -0.04 0.01 -0.04 3.15 2.76 1y2xA1 PHE 124 HB3 -0.68 0.03 -0.00 -0.04 3.06 2.36 1y2xA1 PHE 124 HD2 -0.67 0.04 -0.10 -0.04 7.28 6.52 1y2xA1 PHE 124 HE2 -0.53 -0.08 -0.10 -0.04 7.38 6.63 1y2xA1 PHE 124 HZ 0.11 -0.05 -0.12 -0.04 7.32 7.21 1y2xA1 ALA 125 H -0.10 0.62 0.34 -0.55 8.40 8.72 1y2xA1 ALA 125 HA -0.06 0.25 1.12 -0.75 4.34 4.90 1y2xA1 ALA 125 HB3 -0.07 -0.00 -0.04 -0.04 1.41 1.26 1y2xA1 ILE 126 H 0.03 0.77 0.38 -0.55 8.25 8.88 1y2xA1 ILE 126 HA 0.05 0.37 0.92 -0.75 4.18 4.76 1y2xA1 ILE 126 HB 0.06 -0.07 0.03 -0.04 1.89 1.87 1y2xA1 ILE 126 HG12 0.14 0.04 -0.02 -0.04 1.49 1.61 1y2xA1 ILE 126 HG13 0.02 -0.09 -0.46 -0.04 1.21 0.64 1y2xA1 ILE 126 HG23 -0.01 0.02 -0.22 -0.04 0.93 0.68 1y2xA1 ILE 126 HD13 -0.37 -0.02 -0.17 -0.04 0.88 0.28 1y2xA1 GLU 127 H 0.02 0.52 0.24 -0.55 8.60 8.84 1y2xA1 GLU 127 HA 0.11 0.27 0.93 -0.75 4.29 4.85 1y2xA1 GLU 127 HB2 0.01 -0.08 -0.02 -0.04 2.09 1.96 1y2xA1 GLU 127 HB3 0.03 -0.04 0.04 -0.04 1.99 1.97 1y2xA1 GLU 127 HG2 0.06 0.03 0.17 -0.04 2.34 2.55 1y2xA1 GLU 127 HG3 0.02 -0.07 -0.01 -0.04 2.34 2.24 1y2xA1 TYR 128 H 0.32 0.69 0.25 -0.55 8.29 9.00 1y2xA1 TYR 128 HA 0.09 0.09 1.06 -0.75 4.56 5.05 1y2xA1 TYR 128 HB2 0.07 0.02 0.22 -0.04 3.06 3.33 1y2xA1 TYR 128 HB3 0.07 0.06 -0.05 -0.04 2.98 3.01 1y2xA1 TYR 128 HD2 0.08 0.06 -0.05 -0.04 7.15 7.20 1y2xA1 TYR 128 HE2 0.06 -0.03 -0.22 -0.04 6.85 6.61 1y2xA1 THR 129 H 0.13 0.39 0.25 -0.55 8.28 8.50 1y2xA1 THR 129 HA 0.09 0.16 0.81 -0.75 4.39 4.70 1y2xA1 THR 129 HB 0.06 -0.01 0.03 -0.04 4.32 4.36 1y2xA1 THR 129 HG23 0.05 0.01 -0.09 -0.04 1.22 1.15 1y2xA1 VAL 130 H 0.16 0.27 0.25 -0.55 8.24 8.36 1y2xA1 VAL 130 HA 0.08 0.13 0.81 -0.75 4.13 4.39 1y2xA1 VAL 130 HB 0.11 -0.13 0.28 -0.04 2.12 2.33 1y2xA1 VAL 130 HG13 0.07 0.03 0.00 -0.04 0.97 1.03 1y2xA1 VAL 130 HG23 0.06 0.00 -0.05 -0.04 0.95 0.93 1y2xA1 THR 131 H 0.06 0.12 0.11 -0.55 8.28 8.02 1y2xA1 THR 131 HA -0.01 0.20 0.73 -0.75 4.39 4.55 1y2xA1 THR 131 HB -0.01 0.04 0.10 -0.04 4.32 4.41 1y2xA1 THR 131 HG23 0.08 0.00 -0.15 -0.04 1.22 1.10 1y2xA1 GLU 132 H 0.05 0.03 0.08 -0.55 8.60 8.22 1y2xA1 GLU 132 HA 0.05 0.27 0.99 -0.75 4.29 4.84 1y2xA1 GLU 132 HB2 0.04 -0.03 0.03 -0.04 2.09 2.09 1y2xA1 GLU 132 HB3 0.04 0.01 0.10 -0.04 1.99 2.10 1y2xA1 GLU 132 HG2 0.03 -0.14 -0.17 -0.04 2.34 2.02 1y2xA1 GLU 132 HG3 0.03 0.00 -0.01 -0.04 2.34 2.32 1y2xA1 GLY 133 H 0.09 0.16 0.14 -0.55 8.43 8.28 1y2xA1 GLY 133 HA2 0.06 0.03 0.32 -0.51 4.01 3.91 1y2xA1 GLY 133 HA3 0.05 0.10 0.57 -0.51 4.01 4.22 1y2xA1 ASP 134 H 0.01 0.10 0.16 -0.55 8.40 8.13 1y2xA1 ASP 134 HA -0.08 0.12 0.45 -0.75 4.63 4.37 1y2xA1 ASP 134 HB2 -0.05 -0.09 0.15 -0.04 2.71 2.68 1y2xA1 ASP 134 HB3 -0.12 0.14 0.11 -0.04 2.70 2.79 1y2xA1 ASN 135 H 0.05 0.04 -0.15 -0.55 8.53 7.93 1y2xA1 ASN 135 HA 0.07 0.21 1.01 -0.75 4.76 5.29 1y2xA1 ASN 135 HB2 0.03 -0.04 0.14 -0.04 2.88 2.96 1y2xA1 ASN 135 HB3 0.03 0.02 0.00 -0.04 2.79 2.81 1y2xA1 ASN 135 HD21 -0.01 0.03 -0.07 -0.04 7.03 6.95 1y2xA1 ASN 135 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.67 1y2xA1 LEU 136 H 0.12 0.78 0.28 -0.55 8.37 9.00 1y2xA1 LEU 136 HA 0.13 0.10 0.50 -0.75 4.35 4.33 1y2xA1 LEU 136 HB2 0.20 -0.04 0.09 -0.04 1.64 1.85 1y2xA1 LEU 136 HB3 0.26 0.07 0.10 -0.04 1.64 2.02 1y2xA1 LEU 136 HG 0.15 -0.06 -0.41 -0.04 1.64 1.27 1y2xA1 LEU 136 HD13 0.08 0.00 -0.11 -0.04 0.93 0.86 1y2xA1 LEU 136 HD23 0.04 -0.00 -0.38 -0.04 0.89 0.51 1y2xA1 LYS 137 H 0.22 0.39 0.37 -0.55 8.42 8.84 1y2xA1 LYS 137 HA 0.06 0.23 1.06 -0.75 4.32 4.91 1y2xA1 LYS 137 HB2 0.09 -0.17 0.14 -0.04 1.87 1.88 1y2xA1 LYS 137 HB3 0.06 0.06 0.07 -0.04 1.79 1.94 1y2xA1 LYS 137 HG2 0.05 0.07 -0.10 -0.04 1.46 1.44 1y2xA1 LYS 137 HG3 0.07 0.05 -0.30 -0.04 1.46 1.24 1y2xA1 LYS 137 HD2 0.05 -0.05 -0.05 -0.04 1.69 1.61 1y2xA1 LYS 137 HD3 0.04 0.00 -0.05 -0.04 1.68 1.64 1y2xA1 LYS 137 HE2 0.04 0.05 -0.09 -0.04 2.99 2.95 1y2xA1 LYS 137 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.95 1y2xA1 ALA 138 H -0.03 0.75 0.40 -0.55 8.40 8.97 1y2xA1 ALA 138 HA -0.09 0.16 1.11 -0.75 4.34 4.77 1y2xA1 ALA 138 HB3 -0.53 0.01 -0.16 -0.04 1.41 0.68 1y2xA1 ASN 139 H 0.01 0.80 0.39 -0.55 8.53 9.19 1y2xA1 ASN 139 HA 0.15 0.23 1.07 -0.75 4.76 5.46 1y2xA1 ASN 139 HB2 0.05 -0.06 0.13 -0.04 2.88 2.95 1y2xA1 ASN 139 HB3 0.22 0.02 0.01 -0.04 2.79 3.00 1y2xA1 ASN 139 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 1y2xA1 ASN 139 HD22 -0.03 -0.01 -0.01 -0.04 7.74 7.65 1y2xA1 LEU 140 H 0.13 0.82 0.31 -0.55 8.37 9.08 1y2xA1 LEU 140 HA 0.09 0.29 1.02 -0.75 4.35 5.00 1y2xA1 LEU 140 HB2 0.22 0.00 -0.04 -0.04 1.64 1.78 1y2xA1 LEU 140 HB3 0.07 -0.04 0.09 -0.04 1.64 1.72 1y2xA1 LEU 140 HG -0.02 -0.04 -0.25 -0.04 1.64 1.28 1y2xA1 LEU 140 HD13 0.10 0.05 -0.08 -0.04 0.93 0.96 1y2xA1 LEU 140 HD23 0.17 -0.02 -0.11 -0.04 0.89 0.89 1y2xA1 ILE 141 H -0.00 0.76 0.24 -0.55 8.25 8.70 1y2xA1 ILE 141 HA 0.05 0.21 0.94 -0.75 4.18 4.63 1y2xA1 ILE 141 HB -0.06 -0.05 0.09 -0.04 1.89 1.83 1y2xA1 ILE 141 HG12 -0.09 0.03 -0.12 -0.04 1.49 1.28 1y2xA1 ILE 141 HG13 0.03 -0.09 -0.39 -0.04 1.21 0.72 1y2xA1 ILE 141 HG23 -0.08 -0.00 -0.20 -0.04 0.93 0.61 1y2xA1 ILE 141 HD13 -0.08 0.00 -0.12 -0.04 0.88 0.64 1y2xA1 ILE 142 H -0.06 0.90 0.43 -0.55 8.25 8.96 1y2xA1 ILE 142 HA -0.29 0.09 0.94 -0.75 4.18 4.17 1y2xA1 ILE 142 HB -0.13 -0.02 0.30 -0.04 1.89 2.00 1y2xA1 ILE 142 HG12 -0.33 -0.02 -0.11 -0.04 1.49 0.98 1y2xA1 ILE 142 HG13 -0.18 0.04 -0.20 -0.04 1.21 0.82 1y2xA1 ILE 142 HG23 -0.48 -0.03 -0.10 -0.04 0.93 0.28 1y2xA1 ILE 142 HD13 -0.28 -0.01 -0.13 -0.04 0.88 0.42 1y2xA1 GLY 143 H -0.48 0.74 0.26 -0.55 8.43 8.40 1y2xA1 GLY 143 HA2 -0.15 0.11 0.37 -0.51 4.01 3.83 1y2xA1 GLY 143 HA3 -0.25 0.05 0.24 -0.51 4.01 3.53