============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 2 0.900 6.327 68.088 38.176 -99.200 -91.000 PHE 8 1.000 -0.430 69.925 57.115 -99.200 -91.000 TRP 10 1.040 -2.780 63.711 56.394 -99.200 -91.000 TRP6 10 1.020 -1.879 63.713 58.582 -99.200 -91.000 TYR 15 0.840 -3.899 51.460 55.184 -99.200 -91.000 TYR 16 0.840 -6.465 44.459 49.686 -99.200 -91.000 TYR 26 0.840 -15.890 54.688 44.750 -99.200 -91.000 HIS 27 0.900 -15.736 58.507 41.722 -99.200 -91.000 TYR 30 0.840 -7.831 59.446 44.370 -99.200 -91.000 PHE 33 1.000 -7.219 58.644 50.473 -99.200 -91.000 TYR 34 0.840 -8.127 66.271 47.259 -99.200 -91.000 HIS 44 0.900 1.876 72.586 60.889 -99.200 -91.000 HIS 45 0.900 -1.265 77.015 60.210 -99.200 -91.000 HIS 46 0.900 -0.930 75.021 67.802 -99.200 -91.000 PHE 47 1.000 -7.173 78.367 64.035 -99.200 -91.000 PHE 59 1.000 -13.723 76.795 58.809 -99.200 -91.000 TYR 68 0.840 -11.177 62.462 40.530 -99.200 -91.000 TYR 69 0.840 -5.016 66.634 36.324 -99.200 -91.000 PHE 94 1.000 -9.467 74.691 53.706 -99.200 -91.000 PHE 134 1.000 -5.132 78.904 58.537 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s5uE1 GLY -1 HA2 -0.20 -0.11 0.16 -0.51 4.01 3.35 1s5uE1 GLY -1 HA3 -0.09 0.04 0.14 -0.51 4.01 3.59 1s5uE1 HIS 0 H -0.31 0.05 0.06 -0.55 8.41 7.67 1s5uE1 HIS 0 HA -0.01 -0.04 0.38 -0.75 4.63 4.20 1s5uE1 HIS 0 HB2 -0.01 0.07 0.08 -0.04 3.26 3.37 1s5uE1 HIS 0 HB3 -0.00 0.02 0.07 -0.04 3.20 3.24 1s5uE1 HIS 0 HD2 -0.01 0.14 0.02 -0.04 6.97 7.07 1s5uE1 HIS 0 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.67 1s5uE1 MET 1 H 0.09 0.00 0.15 -0.55 8.47 8.17 1s5uE1 MET 1 HA 0.03 0.11 0.46 -0.75 4.52 4.36 1s5uE1 MET 1 HB2 0.03 -0.04 0.03 -0.04 2.15 2.13 1s5uE1 MET 1 HB3 0.02 0.03 0.09 -0.04 2.03 2.13 1s5uE1 MET 1 HG2 0.02 0.05 0.05 -0.04 2.63 2.70 1s5uE1 MET 1 HG3 0.04 -0.03 0.09 -0.04 2.56 2.62 1s5uE1 MET 1 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 1s5uE1 ASN 2 H 0.01 0.07 0.13 -0.55 8.53 8.20 1s5uE1 ASN 2 HA 0.01 0.05 0.46 -0.75 4.76 4.53 1s5uE1 ASN 2 HB2 0.00 -0.05 0.09 -0.04 2.88 2.88 1s5uE1 ASN 2 HB3 -0.00 0.13 -0.00 -0.04 2.79 2.87 1s5uE1 ASN 2 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.96 1s5uE1 ASN 2 HD22 -0.01 -0.00 0.00 -0.04 7.74 7.69 1s5uE1 THR 3 H 0.01 0.07 0.12 -0.55 8.28 7.93 1s5uE1 THR 3 HA 0.02 0.10 0.50 -0.75 4.39 4.25 1s5uE1 THR 3 HB 0.01 0.05 0.05 -0.04 4.32 4.39 1s5uE1 THR 3 HG23 0.01 0.04 -0.14 -0.04 1.22 1.09 1s5uE1 THR 4 H 0.03 0.08 0.15 -0.55 8.28 7.99 1s5uE1 THR 4 HA 0.03 0.23 0.80 -0.75 4.39 4.69 1s5uE1 THR 4 HB 0.05 0.01 0.11 -0.04 4.32 4.45 1s5uE1 THR 4 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 1s5uE1 LEU 5 H 0.05 -0.12 -0.07 -0.55 8.37 7.68 1s5uE1 LEU 5 HA 0.12 0.09 0.44 -0.75 4.35 4.25 1s5uE1 LEU 5 HB2 0.08 -0.06 -0.07 -0.04 1.64 1.54 1s5uE1 LEU 5 HB3 0.13 0.19 0.01 -0.04 1.64 1.92 1s5uE1 LEU 5 HG 0.05 -0.12 0.01 -0.04 1.64 1.55 1s5uE1 LEU 5 HD13 0.06 -0.00 -0.15 -0.04 0.93 0.80 1s5uE1 LEU 5 HD23 0.07 0.02 -0.03 -0.04 0.89 0.91 1s5uE1 PHE 6 H 0.29 0.21 0.24 -0.55 8.34 8.53 1s5uE1 PHE 6 HA 0.03 0.06 0.42 -0.75 4.62 4.38 1s5uE1 PHE 6 HB2 0.16 0.03 0.18 -0.04 3.15 3.48 1s5uE1 PHE 6 HB3 0.13 0.02 0.20 -0.04 3.06 3.37 1s5uE1 PHE 6 HD2 -0.11 -0.03 -0.08 -0.04 7.28 7.02 1s5uE1 PHE 6 HE2 -0.10 -0.06 -0.12 -0.04 7.38 7.06 1s5uE1 PHE 6 HZ 0.20 -0.05 -0.13 -0.04 7.32 7.30 1s5uE1 ARG 7 H -0.63 0.16 0.22 -0.55 8.46 7.66 1s5uE1 ARG 7 HA -0.14 0.31 1.00 -0.75 4.34 4.77 1s5uE1 ARG 7 HB2 -0.22 -0.03 0.07 -0.04 1.90 1.67 1s5uE1 ARG 7 HB3 -0.13 -0.07 -0.06 -0.04 1.80 1.50 1s5uE1 ARG 7 HG2 -0.05 -0.11 -0.15 -0.04 1.67 1.31 1s5uE1 ARG 7 HG3 -0.09 0.30 -0.26 -0.04 1.67 1.59 1s5uE1 ARG 7 HD2 -0.04 0.22 -0.05 -0.04 3.22 3.30 1s5uE1 ARG 7 HD3 -0.10 -0.06 -0.00 -0.04 3.22 3.02 1s5uE1 TRP 8 H 0.04 0.59 0.28 -0.55 7.97 8.33 1s5uE1 TRP 8 HA -0.21 0.23 0.95 -0.75 4.62 4.84 1s5uE1 TRP 8 HB2 0.13 0.02 -0.12 -0.04 3.23 3.23 1s5uE1 TRP 8 HB3 0.02 -0.09 0.11 -0.04 3.23 3.24 1s5uE1 TRP 8 HD1 -0.01 -0.10 -0.20 -0.04 7.22 6.86 1s5uE1 TRP 8 HE1 -0.00 -0.09 -0.08 -0.04 10.20 9.99 1s5uE1 TRP 8 HE3 0.11 0.10 0.07 -0.04 7.59 7.83 1s5uE1 TRP 8 HZ2 0.04 -0.06 -0.00 -0.04 7.44 7.37 1s5uE1 TRP 8 HZ3 0.12 -0.00 0.02 -0.04 7.13 7.24 1s5uE1 TRP 8 HH2 0.06 -0.04 0.01 -0.04 7.19 7.18 1s5uE1 PRO 9 HA -0.31 0.31 0.77 -0.51 4.44 4.71 1s5uE1 PRO 9 HB2 -0.36 -0.02 -0.01 -0.04 2.28 1.85 1s5uE1 PRO 9 HB3 -0.30 0.03 0.07 -0.04 2.02 1.77 1s5uE1 PRO 9 HG2 -0.87 -0.01 0.10 -0.04 2.03 1.20 1s5uE1 PRO 9 HG3 -0.46 0.04 0.06 -0.04 2.03 1.63 1s5uE1 PRO 9 HD2 -1.23 0.09 0.24 -0.04 3.68 2.75 1s5uE1 PRO 9 HD3 -0.41 0.19 0.08 -0.04 3.65 3.47 1s5uE1 VAL 10 H -0.28 0.62 0.25 -0.55 8.24 8.28 1s5uE1 VAL 10 HA -0.33 0.13 0.79 -0.75 4.13 3.97 1s5uE1 VAL 10 HB -0.42 -0.08 -0.05 -0.04 2.12 1.53 1s5uE1 VAL 10 HG13 -1.04 -0.01 -0.22 -0.04 0.97 -0.35 1s5uE1 VAL 10 HG23 -0.12 0.02 -0.31 -0.04 0.95 0.50 1s5uE1 ARG 11 H -0.22 0.17 0.13 -0.55 8.46 7.99 1s5uE1 ARG 11 HA -0.27 0.25 0.85 -0.75 4.34 4.41 1s5uE1 ARG 11 HB2 -0.23 0.02 0.02 -0.04 1.90 1.67 1s5uE1 ARG 11 HB3 -0.33 -0.04 0.06 -0.04 1.80 1.45 1s5uE1 ARG 11 HG2 -0.57 -0.03 -0.10 -0.04 1.67 0.93 1s5uE1 ARG 11 HG3 -0.87 0.02 -0.35 -0.04 1.67 0.43 1s5uE1 ARG 11 HD2 -0.26 0.01 -0.06 -0.04 3.22 2.87 1s5uE1 ARG 11 HD3 -0.25 0.11 -0.20 -0.04 3.22 2.84 1s5uE1 VAL 12 H -0.27 0.55 0.19 -0.55 8.24 8.16 1s5uE1 VAL 12 HA -0.05 0.08 0.65 -0.75 4.13 4.06 1s5uE1 VAL 12 HB -0.12 -0.11 0.23 -0.04 2.12 2.08 1s5uE1 VAL 12 HG13 -0.01 -0.02 -0.37 -0.04 0.97 0.53 1s5uE1 VAL 12 HG23 0.03 0.04 -0.09 -0.04 0.95 0.89 1s5uE1 TYR 13 H 0.11 0.17 0.17 -0.55 8.29 8.19 1s5uE1 TYR 13 HA -0.06 0.23 0.85 -0.75 4.56 4.83 1s5uE1 TYR 13 HB2 0.06 -0.02 0.06 -0.04 3.06 3.11 1s5uE1 TYR 13 HB3 0.05 -0.06 0.14 -0.04 2.98 3.07 1s5uE1 TYR 13 HD2 0.02 -0.00 0.00 -0.04 7.15 7.13 1s5uE1 TYR 13 HE2 -0.02 0.03 -0.03 -0.04 6.85 6.79 1s5uE1 TYR 14 H 0.22 0.23 0.14 -0.55 8.29 8.33 1s5uE1 TYR 14 HA 0.05 0.07 0.36 -0.75 4.56 4.28 1s5uE1 TYR 14 HB2 0.06 -0.02 0.14 -0.04 3.06 3.20 1s5uE1 TYR 14 HB3 0.03 0.08 -0.04 -0.04 2.98 3.01 1s5uE1 TYR 14 HD2 0.04 -0.00 0.03 -0.04 7.15 7.17 1s5uE1 TYR 14 HE2 0.02 0.03 -0.01 -0.04 6.85 6.85 1s5uE1 GLU 15 H 0.21 0.05 -0.24 -0.55 8.60 8.07 1s5uE1 GLU 15 HA 0.07 0.11 0.34 -0.75 4.29 4.06 1s5uE1 GLU 15 HB2 0.06 0.05 0.05 -0.04 2.09 2.21 1s5uE1 GLU 15 HB3 0.08 -0.00 0.07 -0.04 1.99 2.10 1s5uE1 GLU 15 HG2 0.21 -0.20 -0.07 -0.04 2.34 2.24 1s5uE1 GLU 15 HG3 0.15 0.06 -0.24 -0.04 2.34 2.27 1s5uE1 ASP 16 H 0.13 0.35 -0.44 -0.55 8.40 7.90 1s5uE1 ASP 16 HA 0.01 0.12 0.68 -0.75 4.63 4.70 1s5uE1 ASP 16 HB2 0.11 0.06 0.02 -0.04 2.71 2.86 1s5uE1 ASP 16 HB3 0.01 -0.06 0.06 -0.04 2.70 2.67 1s5uE1 THR 17 H 0.07 0.36 -0.14 -0.55 8.28 8.02 1s5uE1 THR 17 HA 0.02 0.07 0.71 -0.75 4.39 4.43 1s5uE1 THR 17 HB 0.04 0.02 -0.02 -0.04 4.32 4.32 1s5uE1 THR 17 HG23 -0.02 0.00 -0.25 -0.04 1.22 0.91 1s5uE1 ASP 18 H 0.05 0.45 0.28 -0.55 8.40 8.64 1s5uE1 ASP 18 HA -0.02 0.28 0.79 -0.75 4.63 4.92 1s5uE1 ASP 18 HB2 -0.02 -0.05 0.20 -0.04 2.71 2.80 1s5uE1 ASP 18 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.70 1s5uE1 ALA 19 H -0.00 0.20 0.15 -0.55 8.40 8.20 1s5uE1 ALA 19 HA 0.02 0.11 0.37 -0.75 4.34 4.09 1s5uE1 ALA 19 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 1s5uE1 GLY 20 H 0.04 -0.02 -0.49 -0.55 8.43 7.42 1s5uE1 GLY 20 HA2 0.03 0.14 0.46 -0.51 4.01 4.12 1s5uE1 GLY 20 HA3 0.04 -0.01 0.26 -0.51 4.01 3.78 1s5uE1 GLY 21 H 0.04 0.49 -0.26 -0.55 8.43 8.15 1s5uE1 GLY 21 HA2 0.04 0.00 0.29 -0.51 4.01 3.83 1s5uE1 GLY 21 HA3 0.03 0.15 0.60 -0.51 4.01 4.28 1s5uE1 VAL 22 H 0.04 0.01 -0.11 -0.55 8.24 7.64 1s5uE1 VAL 22 HA 0.03 0.24 0.94 -0.75 4.13 4.59 1s5uE1 VAL 22 HB 0.08 -0.03 0.17 -0.04 2.12 2.29 1s5uE1 VAL 22 HG13 0.04 0.03 -0.27 -0.04 0.97 0.74 1s5uE1 VAL 22 HG23 0.06 -0.00 -0.23 -0.04 0.95 0.73 1s5uE1 VAL 23 H 0.05 0.41 0.20 -0.55 8.24 8.34 1s5uE1 VAL 23 HA -0.05 0.11 0.43 -0.75 4.13 3.86 1s5uE1 VAL 23 HB -0.20 -0.08 0.07 -0.04 2.12 1.87 1s5uE1 VAL 23 HG13 -0.79 0.06 -0.17 -0.04 0.97 0.04 1s5uE1 VAL 23 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 1s5uE1 TYR 24 H 0.02 0.71 0.38 -0.55 8.29 8.85 1s5uE1 TYR 24 HA -0.02 0.02 0.46 -0.75 4.56 4.27 1s5uE1 TYR 24 HB2 -0.07 0.11 -0.05 -0.04 3.06 3.02 1s5uE1 TYR 24 HB3 -0.15 0.02 0.12 -0.04 2.98 2.93 1s5uE1 TYR 24 HD2 -0.07 0.01 0.01 -0.04 7.15 7.06 1s5uE1 TYR 24 HE2 -0.05 0.06 0.01 -0.04 6.85 6.83 1s5uE1 HIS 25 H -0.17 0.18 0.17 -0.55 8.41 8.04 1s5uE1 HIS 25 HA 0.07 0.11 0.25 -0.75 4.63 4.31 1s5uE1 HIS 25 HB2 -0.56 0.03 0.07 -0.04 3.26 2.76 1s5uE1 HIS 25 HB3 -0.44 0.07 0.12 -0.04 3.20 2.91 1s5uE1 HIS 25 HD2 -0.11 0.02 -0.11 -0.04 6.97 6.73 1s5uE1 HIS 25 HE1 -0.17 0.03 0.02 -0.04 7.75 7.58 1s5uE1 ALA 26 H -1.44 0.10 -0.24 -0.55 8.40 6.27 1s5uE1 ALA 26 HA -0.24 0.12 0.47 -0.75 4.34 3.94 1s5uE1 ALA 26 HB3 -0.26 0.03 0.03 -0.04 1.41 1.17 1s5uE1 SER 27 H -0.25 0.36 -0.32 -0.55 8.46 7.70 1s5uE1 SER 27 HA -0.25 0.05 0.44 -0.75 4.49 3.98 1s5uE1 SER 27 HB2 -0.51 0.21 0.13 -0.04 3.95 3.74 1s5uE1 SER 27 HB3 -0.66 -0.07 0.05 -0.04 3.93 3.20 1s5uE1 TYR 28 H -0.28 0.33 -0.31 -0.55 8.29 7.48 1s5uE1 TYR 28 HA -0.45 0.03 0.31 -0.75 4.56 3.70 1s5uE1 TYR 28 HB2 0.13 0.20 0.02 -0.04 3.06 3.38 1s5uE1 TYR 28 HB3 -0.01 -0.02 -0.11 -0.04 2.98 2.79 1s5uE1 TYR 28 HD2 0.14 0.01 -0.05 -0.04 7.15 7.21 1s5uE1 TYR 28 HE2 0.09 0.02 -0.12 -0.04 6.85 6.81 1s5uE1 VAL 29 H 0.06 0.26 -0.38 -0.55 8.24 7.63 1s5uE1 VAL 29 HA 0.29 0.02 0.31 -0.75 4.13 4.00 1s5uE1 VAL 29 HB 0.02 0.21 0.11 -0.04 2.12 2.42 1s5uE1 VAL 29 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.86 1s5uE1 VAL 29 HG23 0.11 0.02 0.01 -0.04 0.95 1.05 1s5uE1 ALA 30 H -0.05 0.36 -0.26 -0.55 8.40 7.91 1s5uE1 ALA 30 HA 0.07 0.03 0.41 -0.75 4.34 4.10 1s5uE1 ALA 30 HB3 0.02 0.04 0.08 -0.04 1.41 1.51 1s5uE1 PHE 31 H -0.02 0.49 -0.17 -0.55 8.34 8.08 1s5uE1 PHE 31 HA 0.08 0.01 0.33 -0.75 4.62 4.28 1s5uE1 PHE 31 HB2 -0.08 0.15 0.11 -0.04 3.15 3.28 1s5uE1 PHE 31 HB3 -0.02 -0.03 -0.09 -0.04 3.06 2.89 1s5uE1 PHE 31 HD2 0.06 -0.04 -0.11 -0.04 7.28 7.16 1s5uE1 PHE 31 HE2 -0.03 -0.03 -0.11 -0.04 7.38 7.16 1s5uE1 PHE 31 HZ -0.05 -0.09 -0.09 -0.04 7.32 7.05 1s5uE1 TYR 32 H 0.17 0.61 -0.25 -0.55 8.29 8.27 1s5uE1 TYR 32 HA 0.11 0.00 0.32 -0.75 4.56 4.24 1s5uE1 TYR 32 HB2 0.04 0.17 0.08 -0.04 3.06 3.31 1s5uE1 TYR 32 HB3 -0.01 -0.05 -0.12 -0.04 2.98 2.77 1s5uE1 TYR 32 HD2 0.05 -0.01 -0.18 -0.04 7.15 6.97 1s5uE1 TYR 32 HE2 -0.04 -0.04 -0.32 -0.04 6.85 6.42 1s5uE1 GLU 33 H 0.15 0.45 -0.27 -0.55 8.60 8.37 1s5uE1 GLU 33 HA -0.04 -0.00 0.38 -0.75 4.29 3.87 1s5uE1 GLU 33 HB2 0.04 0.06 0.11 -0.04 2.09 2.26 1s5uE1 GLU 33 HB3 0.05 0.13 0.12 -0.04 1.99 2.26 1s5uE1 GLU 33 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 1s5uE1 GLU 33 HG3 0.01 -0.00 -0.02 -0.04 2.34 2.29 1s5uE1 ARG 34 H 0.10 0.54 -0.15 -0.55 8.46 8.40 1s5uE1 ARG 34 HA -0.07 -0.01 0.37 -0.75 4.34 3.89 1s5uE1 ARG 34 HB2 0.15 0.17 0.10 -0.04 1.90 2.27 1s5uE1 ARG 34 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.70 1s5uE1 ARG 34 HG2 0.09 -0.06 0.01 -0.04 1.67 1.67 1s5uE1 ARG 34 HG3 0.17 0.25 0.03 -0.04 1.67 2.07 1s5uE1 ARG 34 HD2 0.26 0.02 -0.02 -0.04 3.22 3.44 1s5uE1 ARG 34 HD3 0.23 -0.02 -0.02 -0.04 3.22 3.38 1s5uE1 ALA 35 H 0.06 0.51 -0.25 -0.55 8.40 8.17 1s5uE1 ALA 35 HA -0.17 0.02 0.36 -0.75 4.34 3.79 1s5uE1 ALA 35 HB3 0.22 0.04 -0.03 -0.04 1.41 1.60 1s5uE1 ARG 36 H -0.09 0.54 -0.18 -0.55 8.46 8.18 1s5uE1 ARG 36 HA -0.18 0.02 0.39 -0.75 4.34 3.81 1s5uE1 ARG 36 HB2 -0.32 0.11 0.10 -0.04 1.90 1.74 1s5uE1 ARG 36 HB3 -0.80 -0.04 -0.05 -0.04 1.80 0.87 1s5uE1 ARG 36 HG2 -0.57 -0.05 -0.06 -0.04 1.67 0.94 1s5uE1 ARG 36 HG3 -0.24 0.25 -0.02 -0.04 1.67 1.62 1s5uE1 ARG 36 HD2 -1.92 -0.01 -0.08 -0.04 3.22 1.16 1s5uE1 ARG 36 HD3 -0.55 -0.04 -0.10 -0.04 3.22 2.49 1s5uE1 THR 37 H -0.16 0.56 -0.20 -0.55 8.28 7.94 1s5uE1 THR 37 HA -0.08 0.02 0.38 -0.75 4.39 3.95 1s5uE1 THR 37 HB -0.15 0.17 0.19 -0.04 4.32 4.49 1s5uE1 THR 37 HG23 -0.08 -0.03 -0.11 -0.04 1.22 0.95 1s5uE1 GLU 38 H -0.34 0.61 -0.14 -0.55 8.60 8.20 1s5uE1 GLU 38 HA -0.31 -0.01 0.47 -0.75 4.29 3.69 1s5uE1 GLU 38 HB2 -0.63 0.07 0.08 -0.04 2.09 1.58 1s5uE1 GLU 38 HB3 -0.51 -0.01 -0.01 -0.04 1.99 1.42 1s5uE1 GLU 38 HG2 -0.98 0.16 0.03 -0.04 2.34 1.51 1s5uE1 GLU 38 HG3 -3.63 -0.02 -0.03 -0.04 2.34 -1.38 1s5uE1 MET 39 H -0.22 0.62 -0.21 -0.55 8.47 8.10 1s5uE1 MET 39 HA -1.64 0.03 0.41 -0.75 4.52 2.56 1s5uE1 MET 39 HB2 0.02 0.12 0.06 -0.04 2.15 2.30 1s5uE1 MET 39 HB3 -0.03 0.03 0.05 -0.04 2.03 2.04 1s5uE1 MET 39 HG2 -0.05 -0.02 0.03 -0.04 2.63 2.55 1s5uE1 MET 39 HG3 0.23 0.04 -0.00 -0.04 2.56 2.79 1s5uE1 MET 39 HE3 -0.17 0.01 -0.26 -0.04 2.10 1.64 1s5uE1 LEU 40 H -0.06 0.58 -0.20 -0.55 8.37 8.14 1s5uE1 LEU 40 HA 0.33 0.03 0.34 -0.75 4.35 4.29 1s5uE1 LEU 40 HB2 0.07 0.11 0.12 -0.04 1.64 1.90 1s5uE1 LEU 40 HB3 0.27 0.08 0.02 -0.04 1.64 1.96 1s5uE1 LEU 40 HG 0.04 0.09 0.02 -0.04 1.64 1.75 1s5uE1 LEU 40 HD13 0.11 -0.03 -0.10 -0.04 0.93 0.86 1s5uE1 LEU 40 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 1s5uE1 ARG 41 H -0.05 0.42 -0.33 -0.55 8.46 7.94 1s5uE1 ARG 41 HA 0.04 -0.10 0.07 -0.75 4.34 3.60 1s5uE1 ARG 41 HB2 -0.05 0.06 0.08 -0.04 1.90 1.95 1s5uE1 ARG 41 HB3 -0.08 0.16 0.10 -0.04 1.80 1.94 1s5uE1 ARG 41 HG2 -0.00 0.01 -0.11 -0.04 1.67 1.52 1s5uE1 ARG 41 HG3 0.01 -0.13 -0.01 -0.04 1.67 1.50 1s5uE1 ARG 41 HD2 0.03 0.06 -0.05 -0.04 3.22 3.21 1s5uE1 ARG 41 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.14 1s5uE1 HIS 42 H -0.09 0.54 -0.29 -0.55 8.41 8.02 1s5uE1 HIS 42 HA -0.15 -0.02 0.37 -0.75 4.63 4.07 1s5uE1 HIS 42 HB2 -0.39 0.03 0.16 -0.04 3.26 3.02 1s5uE1 HIS 42 HB3 -0.28 0.23 0.14 -0.04 3.20 3.24 1s5uE1 HIS 42 HD2 -0.10 0.02 -0.03 -0.04 6.97 6.81 1s5uE1 HIS 42 HE1 0.06 -0.04 0.04 -0.04 7.75 7.77 1s5uE1 HIS 43 H 0.15 0.31 -0.61 -0.55 8.41 7.71 1s5uE1 HIS 43 HA -0.34 0.17 0.79 -0.75 4.63 4.49 1s5uE1 HIS 43 HB2 0.34 0.04 0.08 -0.04 3.26 3.68 1s5uE1 HIS 43 HB3 -0.07 -0.04 0.16 -0.04 3.20 3.22 1s5uE1 HIS 43 HD2 0.19 0.36 0.00 -0.04 6.97 7.48 1s5uE1 HIS 43 HE1 0.08 0.01 0.00 -0.04 7.75 7.79 1s5uE1 HIS 44 H -0.33 0.65 -0.43 -0.55 8.41 7.75 1s5uE1 HIS 44 HA -0.09 0.02 0.32 -0.75 4.63 4.12 1s5uE1 HIS 44 HB2 -0.37 0.27 0.17 -0.04 3.26 3.30 1s5uE1 HIS 44 HB3 -0.20 -0.13 0.20 -0.04 3.20 3.03 1s5uE1 HIS 44 HD2 -0.19 0.05 -0.17 -0.04 6.97 6.62 1s5uE1 HIS 44 HE1 -0.08 -0.05 -0.00 -0.04 7.75 7.58 1s5uE1 PHE 45 H 0.12 0.61 -0.32 -0.55 8.34 8.21 1s5uE1 PHE 45 HA 0.10 0.08 0.69 -0.75 4.62 4.74 1s5uE1 PHE 45 HB2 0.20 0.09 0.07 -0.04 3.15 3.46 1s5uE1 PHE 45 HB3 0.18 -0.07 0.02 -0.04 3.06 3.14 1s5uE1 PHE 45 HD2 0.20 -0.01 -0.10 -0.04 7.28 7.32 1s5uE1 PHE 45 HE2 -0.05 -0.02 -0.09 -0.04 7.38 7.18 1s5uE1 PHE 45 HZ 0.02 0.03 -0.32 -0.04 7.32 7.02 1s5uE1 SER 46 H 0.08 0.34 -0.26 -0.55 8.46 8.07 1s5uE1 SER 46 HA 0.07 0.16 0.43 -0.75 4.49 4.39 1s5uE1 SER 46 HB2 0.04 -0.07 0.14 -0.04 3.95 4.02 1s5uE1 SER 46 HB3 0.05 0.15 0.06 -0.04 3.93 4.14 1s5uE1 GLN 47 H 0.04 0.19 0.15 -0.55 8.47 8.30 1s5uE1 GLN 47 HA 0.06 0.14 0.39 -0.75 4.36 4.19 1s5uE1 GLN 47 HB2 0.03 -0.03 0.11 -0.04 2.15 2.21 1s5uE1 GLN 47 HB3 0.02 0.05 0.06 -0.04 2.02 2.12 1s5uE1 GLN 47 HG2 0.02 -0.02 0.11 -0.04 2.40 2.47 1s5uE1 GLN 47 HG3 0.02 0.03 0.05 -0.04 2.39 2.45 1s5uE1 GLN 47 HE21 0.06 0.03 -0.03 -0.04 6.97 6.99 1s5uE1 GLN 47 HE22 0.03 0.01 0.00 -0.04 7.69 7.70 1s5uE1 GLN 48 H 0.04 0.05 -0.21 -0.55 8.47 7.80 1s5uE1 GLN 48 HA 0.02 0.10 0.40 -0.75 4.36 4.13 1s5uE1 GLN 48 HB2 0.02 0.03 0.07 -0.04 2.15 2.23 1s5uE1 GLN 48 HB3 0.03 -0.06 0.07 -0.04 2.02 2.02 1s5uE1 GLN 48 HG2 0.02 0.05 -0.33 -0.04 2.40 2.09 1s5uE1 GLN 48 HG3 0.02 0.01 -0.04 -0.04 2.39 2.34 1s5uE1 GLN 48 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1s5uE1 GLN 48 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 1s5uE1 ALA 49 H 0.06 0.06 -0.28 -0.55 8.40 7.69 1s5uE1 ALA 49 HA 0.05 0.07 0.45 -0.75 4.34 4.16 1s5uE1 ALA 49 HB3 0.08 0.01 0.13 -0.04 1.41 1.60 1s5uE1 LEU 50 H 0.11 0.47 -0.26 -0.55 8.37 8.14 1s5uE1 LEU 50 HA 0.09 0.03 0.38 -0.75 4.35 4.09 1s5uE1 LEU 50 HB2 0.03 0.04 0.11 -0.04 1.64 1.79 1s5uE1 LEU 50 HB3 -0.07 0.11 -0.07 -0.04 1.64 1.56 1s5uE1 LEU 50 HG 0.21 0.12 -0.18 -0.04 1.64 1.76 1s5uE1 LEU 50 HD13 0.14 -0.03 -0.13 -0.04 0.93 0.87 1s5uE1 LEU 50 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.80 1s5uE1 MET 51 H 0.02 0.49 -0.09 -0.55 8.47 8.34 1s5uE1 MET 51 HA -0.02 0.03 0.43 -0.75 4.52 4.21 1s5uE1 MET 51 HB2 0.00 0.05 0.15 -0.04 2.15 2.31 1s5uE1 MET 51 HB3 0.01 0.08 0.13 -0.04 2.03 2.21 1s5uE1 MET 51 HG2 0.00 -0.04 -0.01 -0.04 2.63 2.55 1s5uE1 MET 51 HG3 -0.00 0.00 -0.11 -0.04 2.56 2.41 1s5uE1 MET 51 HE3 -0.02 -0.02 0.06 -0.04 2.10 2.08 1s5uE1 ALA 52 H 0.02 0.38 -0.33 -0.55 8.40 7.93 1s5uE1 ALA 52 HA 0.01 -0.01 0.38 -0.75 4.34 3.96 1s5uE1 ALA 52 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1s5uE1 GLU 53 H 0.03 0.38 -0.41 -0.55 8.60 8.05 1s5uE1 GLU 53 HA 0.02 0.11 0.77 -0.75 4.29 4.44 1s5uE1 GLU 53 HB2 0.08 0.10 0.09 -0.04 2.09 2.32 1s5uE1 GLU 53 HB3 0.02 -0.02 0.08 -0.04 1.99 2.03 1s5uE1 GLU 53 HG2 0.03 -0.02 0.11 -0.04 2.34 2.42 1s5uE1 GLU 53 HG3 0.05 0.02 0.03 -0.04 2.34 2.39 1s5uE1 ARG 54 H -0.01 0.50 -0.48 -0.55 8.46 7.91 1s5uE1 ARG 54 HA -0.03 0.00 0.37 -0.75 4.34 3.93 1s5uE1 ARG 54 HB2 -0.02 0.12 -0.11 -0.04 1.90 1.84 1s5uE1 ARG 54 HB3 -0.03 -0.14 0.23 -0.04 1.80 1.82 1s5uE1 ARG 54 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 1s5uE1 ARG 54 HG3 -0.01 0.10 -0.08 -0.04 1.67 1.64 1s5uE1 ARG 54 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1s5uE1 ARG 54 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1s5uE1 VAL 55 H -0.07 0.49 -0.03 -0.55 8.24 8.08 1s5uE1 VAL 55 HA -0.17 0.27 0.92 -0.75 4.13 4.40 1s5uE1 VAL 55 HB -0.17 -0.06 -0.02 -0.04 2.12 1.82 1s5uE1 VAL 55 HG13 -0.59 -0.04 -0.15 -0.04 0.97 0.15 1s5uE1 VAL 55 HG23 -0.08 0.05 -0.26 -0.04 0.95 0.61 1s5uE1 ALA 56 H -0.29 0.47 0.30 -0.55 8.40 8.32 1s5uE1 ALA 56 HA -0.20 0.07 0.63 -0.75 4.34 4.09 1s5uE1 ALA 56 HB3 -0.07 0.01 -0.09 -0.04 1.41 1.21 1s5uE1 PHE 57 H -0.00 0.16 0.11 -0.55 8.34 8.06 1s5uE1 PHE 57 HA -0.00 0.34 1.03 -0.75 4.62 5.24 1s5uE1 PHE 57 HB2 -0.01 -0.03 0.04 -0.04 3.15 3.11 1s5uE1 PHE 57 HB3 0.02 -0.01 -0.11 -0.04 3.06 2.91 1s5uE1 PHE 57 HD2 0.00 0.05 -0.21 -0.04 7.28 7.08 1s5uE1 PHE 57 HE2 -0.05 0.02 -0.16 -0.04 7.38 7.15 1s5uE1 PHE 57 HZ -0.12 0.01 -0.12 -0.04 7.32 7.05 1s5uE1 VAL 58 H 0.16 0.59 0.29 -0.55 8.24 8.73 1s5uE1 VAL 58 HA 0.06 0.15 0.93 -0.75 4.13 4.51 1s5uE1 VAL 58 HB 0.04 -0.00 0.02 -0.04 2.12 2.15 1s5uE1 VAL 58 HG13 0.02 0.04 -0.12 -0.04 0.97 0.87 1s5uE1 VAL 58 HG23 0.02 0.01 -0.25 -0.04 0.95 0.69 1s5uE1 VAL 59 H 0.02 0.15 0.11 -0.55 8.24 7.97 1s5uE1 VAL 59 HA 0.01 0.10 0.62 -0.75 4.13 4.11 1s5uE1 VAL 59 HB 0.00 0.00 0.09 -0.04 2.12 2.18 1s5uE1 VAL 59 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.68 1s5uE1 VAL 59 HG23 -0.03 0.00 -0.05 -0.04 0.95 0.83 1s5uE1 ARG 60 H 0.01 0.71 0.50 -0.55 8.46 9.13 1s5uE1 ARG 60 HA 0.01 0.16 0.84 -0.75 4.34 4.60 1s5uE1 ARG 60 HB2 0.02 -0.01 -0.02 -0.04 1.90 1.85 1s5uE1 ARG 60 HB3 0.01 0.04 0.04 -0.04 1.80 1.84 1s5uE1 ARG 60 HG2 0.00 -0.04 -0.08 -0.04 1.67 1.52 1s5uE1 ARG 60 HG3 0.00 -0.01 -0.25 -0.04 1.67 1.36 1s5uE1 ARG 60 HD2 0.01 0.03 0.12 -0.04 3.22 3.33 1s5uE1 ARG 60 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 1s5uE1 LYS 61 H -0.01 0.35 0.32 -0.55 8.42 8.54 1s5uE1 LYS 61 HA -0.01 0.14 0.66 -0.75 4.32 4.36 1s5uE1 LYS 61 HB2 -0.01 0.11 -0.14 -0.04 1.87 1.80 1s5uE1 LYS 61 HB3 -0.01 -0.09 0.06 -0.04 1.79 1.71 1s5uE1 LYS 61 HG2 -0.02 -0.02 -0.21 -0.04 1.46 1.17 1s5uE1 LYS 61 HG3 -0.01 0.03 0.06 -0.04 1.46 1.50 1s5uE1 LYS 61 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 1s5uE1 LYS 61 HD3 -0.02 -0.04 -0.06 -0.04 1.68 1.53 1s5uE1 LYS 61 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.84 1s5uE1 LYS 61 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1s5uE1 MET 62 H -0.02 0.28 0.15 -0.55 8.47 8.33 1s5uE1 MET 62 HA -0.06 0.33 1.05 -0.75 4.52 5.09 1s5uE1 MET 62 HB2 -0.04 -0.01 -0.18 -0.04 2.15 1.88 1s5uE1 MET 62 HB3 -0.02 -0.01 0.05 -0.04 2.03 2.00 1s5uE1 MET 62 HG2 -0.08 -0.03 -0.28 -0.04 2.63 2.19 1s5uE1 MET 62 HG3 -0.12 0.04 -0.08 -0.04 2.56 2.37 1s5uE1 MET 62 HE3 -0.07 0.00 -0.12 -0.04 2.10 1.87 1s5uE1 THR 63 H -0.09 0.56 0.33 -0.55 8.28 8.53 1s5uE1 THR 63 HA -0.05 0.19 1.03 -0.75 4.39 4.80 1s5uE1 THR 63 HB -0.07 -0.04 0.20 -0.04 4.32 4.37 1s5uE1 THR 63 HG23 -0.06 0.01 -0.13 -0.04 1.22 0.99 1s5uE1 VAL 64 H -0.09 0.24 0.16 -0.55 8.24 8.01 1s5uE1 VAL 64 HA -0.28 0.37 1.23 -0.75 4.13 4.70 1s5uE1 VAL 64 HB -0.19 -0.03 0.06 -0.04 2.12 1.92 1s5uE1 VAL 64 HG13 -0.79 0.00 -0.22 -0.04 0.97 -0.08 1s5uE1 VAL 64 HG23 -0.11 -0.01 -0.23 -0.04 0.95 0.56 1s5uE1 GLU 65 H -0.35 0.69 0.34 -0.55 8.60 8.73 1s5uE1 GLU 65 HA -0.25 0.14 0.93 -0.75 4.29 4.36 1s5uE1 GLU 65 HB2 -0.29 -0.05 0.15 -0.04 2.09 1.86 1s5uE1 GLU 65 HB3 -0.33 0.07 0.02 -0.04 1.99 1.70 1s5uE1 GLU 65 HG2 -0.09 0.05 -0.09 -0.04 2.34 2.17 1s5uE1 GLU 65 HG3 -0.13 -0.06 -0.27 -0.04 2.34 1.85 1s5uE1 TYR 66 H -0.11 0.20 0.16 -0.55 8.29 7.99 1s5uE1 TYR 66 HA -0.35 0.12 0.98 -0.75 4.56 4.55 1s5uE1 TYR 66 HB2 -0.14 0.01 0.09 -0.04 3.06 2.98 1s5uE1 TYR 66 HB3 -0.14 0.05 -0.03 -0.04 2.98 2.82 1s5uE1 TYR 66 HD2 -0.21 0.05 -0.03 -0.04 7.15 6.92 1s5uE1 TYR 66 HE2 0.04 0.01 -0.04 -0.04 6.85 6.82 1s5uE1 TYR 67 H -0.06 0.77 0.46 -0.55 8.29 8.90 1s5uE1 TYR 67 HA 0.04 0.14 1.02 -0.75 4.56 5.00 1s5uE1 TYR 67 HB2 0.01 0.17 0.10 -0.04 3.06 3.29 1s5uE1 TYR 67 HB3 0.02 -0.04 0.02 -0.04 2.98 2.93 1s5uE1 TYR 67 HD2 -0.00 0.03 -0.24 -0.04 7.15 6.89 1s5uE1 TYR 67 HE2 -0.02 -0.03 -0.12 -0.04 6.85 6.63 1s5uE1 ALA 68 H 0.13 0.49 0.44 -0.55 8.40 8.92 1s5uE1 ALA 68 HA 0.09 0.16 0.79 -0.75 4.34 4.63 1s5uE1 ALA 68 HB3 0.08 0.01 0.01 -0.04 1.41 1.48 1s5uE1 PRO 69 HA 0.18 0.09 0.69 -0.51 4.44 4.89 1s5uE1 PRO 69 HB2 0.09 0.07 0.03 -0.04 2.28 2.43 1s5uE1 PRO 69 HB3 0.09 0.01 0.05 -0.04 2.02 2.13 1s5uE1 PRO 69 HG2 0.06 0.02 -0.00 -0.04 2.03 2.07 1s5uE1 PRO 69 HG3 0.05 0.06 0.02 -0.04 2.03 2.12 1s5uE1 PRO 69 HD2 0.06 0.11 0.22 -0.04 3.68 4.03 1s5uE1 PRO 69 HD3 0.06 0.16 0.14 -0.04 3.65 3.98 1s5uE1 ALA 70 H 0.25 0.11 0.24 -0.55 8.40 8.45 1s5uE1 ALA 70 HA 0.09 0.17 0.78 -0.75 4.34 4.63 1s5uE1 ALA 70 HB3 0.20 0.00 0.01 -0.04 1.41 1.57 1s5uE1 ARG 71 H 0.02 0.18 0.15 -0.55 8.46 8.26 1s5uE1 ARG 71 HA 0.01 0.16 0.91 -0.75 4.34 4.67 1s5uE1 ARG 71 HB2 -0.00 0.01 0.00 -0.04 1.90 1.87 1s5uE1 ARG 71 HB3 -0.01 0.02 0.13 -0.04 1.80 1.91 1s5uE1 ARG 71 HG2 0.03 0.17 -0.07 -0.04 1.67 1.76 1s5uE1 ARG 71 HG3 0.03 -0.10 -0.42 -0.04 1.67 1.14 1s5uE1 ARG 71 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1s5uE1 ARG 71 HD3 0.01 0.06 0.02 -0.04 3.22 3.27 1s5uE1 LEU 72 H -0.05 0.21 0.05 -0.55 8.37 8.03 1s5uE1 LEU 72 HA -0.13 -0.03 0.23 -0.75 4.35 3.66 1s5uE1 LEU 72 HB2 -0.17 0.00 0.02 -0.04 1.64 1.45 1s5uE1 LEU 72 HB3 -0.13 0.04 0.07 -0.04 1.64 1.58 1s5uE1 LEU 72 HG -0.27 0.09 -0.29 -0.04 1.64 1.12 1s5uE1 LEU 72 HD13 -0.55 -0.02 -0.17 -0.04 0.93 0.15 1s5uE1 LEU 72 HD23 -0.50 0.01 -0.05 -0.04 0.89 0.31 1s5uE1 ASP 73 H -0.19 0.43 0.24 -0.55 8.40 8.34 1s5uE1 ASP 73 HA -0.23 0.10 0.43 -0.75 4.63 4.18 1s5uE1 ASP 73 HB2 -0.13 -0.09 -0.31 -0.04 2.71 2.13 1s5uE1 ASP 73 HB3 -0.10 0.09 0.19 -0.04 2.70 2.84 1s5uE1 ASP 74 H -0.09 0.39 -0.10 -0.55 8.40 8.05 1s5uE1 ASP 74 HA -0.07 0.09 0.53 -0.75 4.63 4.43 1s5uE1 ASP 74 HB2 -0.03 0.01 0.14 -0.04 2.71 2.79 1s5uE1 ASP 74 HB3 -0.02 0.00 -0.03 -0.04 2.70 2.61 1s5uE1 MET 75 H -0.08 0.15 0.22 -0.55 8.47 8.22 1s5uE1 MET 75 HA -0.16 0.15 0.90 -0.75 4.52 4.65 1s5uE1 MET 75 HB2 -0.11 0.03 0.07 -0.04 2.15 2.09 1s5uE1 MET 75 HB3 -0.09 -0.05 0.20 -0.04 2.03 2.05 1s5uE1 MET 75 HG2 -0.12 -0.01 -0.03 -0.04 2.63 2.43 1s5uE1 MET 75 HG3 -0.14 0.08 -0.20 -0.04 2.56 2.26 1s5uE1 MET 75 HE3 -0.14 -0.00 -0.06 -0.04 2.10 1.86 1s5uE1 LEU 76 H -0.16 0.85 0.32 -0.55 8.37 8.83 1s5uE1 LEU 76 HA -0.05 0.17 0.94 -0.75 4.35 4.66 1s5uE1 LEU 76 HB2 -0.12 -0.00 0.02 -0.04 1.64 1.49 1s5uE1 LEU 76 HB3 -0.00 0.02 0.06 -0.04 1.64 1.68 1s5uE1 LEU 76 HG -0.04 0.06 -0.17 -0.04 1.64 1.45 1s5uE1 LEU 76 HD13 0.21 -0.02 -0.13 -0.04 0.93 0.95 1s5uE1 LEU 76 HD23 0.05 -0.01 -0.20 -0.04 0.89 0.69 1s5uE1 GLU 77 H -0.03 0.57 0.29 -0.55 8.60 8.88 1s5uE1 GLU 77 HA -0.11 0.20 0.81 -0.75 4.29 4.44 1s5uE1 GLU 77 HB2 -0.08 0.03 -0.16 -0.04 2.09 1.83 1s5uE1 GLU 77 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.94 1s5uE1 GLU 77 HG2 -0.03 0.01 -0.43 -0.04 2.34 1.84 1s5uE1 GLU 77 HG3 -0.09 -0.02 -0.17 -0.04 2.34 2.02 1s5uE1 ILE 78 H 0.02 0.77 0.28 -0.55 8.25 8.77 1s5uE1 ILE 78 HA 0.07 0.24 1.09 -0.75 4.18 4.83 1s5uE1 ILE 78 HB 0.23 -0.00 0.12 -0.04 1.89 2.19 1s5uE1 ILE 78 HG12 -0.00 -0.05 -0.15 -0.04 1.49 1.25 1s5uE1 ILE 78 HG13 0.02 0.02 -0.13 -0.04 1.21 1.09 1s5uE1 ILE 78 HG23 0.18 0.00 -0.15 -0.04 0.93 0.91 1s5uE1 ILE 78 HD13 0.12 -0.02 -0.24 -0.04 0.88 0.71 1s5uE1 GLN 79 H 0.12 0.76 0.45 -0.55 8.47 9.27 1s5uE1 GLN 79 HA 0.09 0.36 0.87 -0.75 4.36 4.92 1s5uE1 GLN 79 HB2 0.08 -0.10 0.16 -0.04 2.15 2.25 1s5uE1 GLN 79 HB3 0.07 -0.01 -0.03 -0.04 2.02 2.00 1s5uE1 GLN 79 HG2 0.02 0.06 -0.17 -0.04 2.40 2.27 1s5uE1 GLN 79 HG3 0.04 0.01 -0.21 -0.04 2.39 2.19 1s5uE1 GLN 79 HE21 0.01 0.05 -0.06 -0.04 6.97 6.93 1s5uE1 GLN 79 HE22 0.01 0.01 -0.08 -0.04 7.69 7.58 1s5uE1 THR 80 H 0.20 0.64 0.23 -0.55 8.28 8.80 1s5uE1 THR 80 HA 0.16 0.27 1.12 -0.75 4.39 5.19 1s5uE1 THR 80 HB 0.34 0.03 -0.05 -0.04 4.32 4.60 1s5uE1 THR 80 HG23 0.22 -0.02 -0.22 -0.04 1.22 1.16 1s5uE1 GLU 81 H 0.12 0.45 0.32 -0.55 8.60 8.95 1s5uE1 GLU 81 HA 0.06 0.13 0.68 -0.75 4.29 4.41 1s5uE1 GLU 81 HB2 0.03 0.09 0.05 -0.04 2.09 2.22 1s5uE1 GLU 81 HB3 0.08 -0.00 -0.14 -0.04 1.99 1.88 1s5uE1 GLU 81 HG2 0.04 0.08 0.02 -0.04 2.34 2.43 1s5uE1 GLU 81 HG3 -0.01 -0.10 -0.18 -0.04 2.34 2.01 1s5uE1 ILE 82 H -0.17 0.25 0.13 -0.55 8.25 7.91 1s5uE1 ILE 82 HA -0.60 0.13 0.86 -0.75 4.18 3.81 1s5uE1 ILE 82 HB -0.46 0.07 0.17 -0.04 1.89 1.63 1s5uE1 ILE 82 HG12 -1.85 -0.02 -0.10 -0.04 1.49 -0.52 1s5uE1 ILE 82 HG13 -0.82 -0.07 -0.09 -0.04 1.21 0.19 1s5uE1 ILE 82 HG23 -0.47 0.01 -0.23 -0.04 0.93 0.19 1s5uE1 ILE 82 HD13 -1.51 0.01 -0.09 -0.04 0.88 -0.75 1s5uE1 THR 83 H -0.20 0.41 0.29 -0.55 8.28 8.23 1s5uE1 THR 83 HA -0.07 0.09 0.49 -0.75 4.39 4.15 1s5uE1 THR 83 HB -0.09 -0.09 0.17 -0.04 4.32 4.27 1s5uE1 THR 83 HG23 -0.05 -0.00 -0.14 -0.04 1.22 0.99 1s5uE1 SER 84 H -0.13 0.08 0.23 -0.55 8.46 8.09 1s5uE1 SER 84 HA -0.07 0.32 1.02 -0.75 4.49 5.01 1s5uE1 SER 84 HB2 -0.05 0.05 0.01 -0.04 3.95 3.93 1s5uE1 SER 84 HB3 -0.05 0.04 -0.08 -0.04 3.93 3.80 1s5uE1 MET 85 H -0.06 0.29 0.18 -0.55 8.47 8.34 1s5uE1 MET 85 HA -0.10 0.12 1.09 -0.75 4.52 4.88 1s5uE1 MET 85 HB2 -0.04 -0.00 0.12 -0.04 2.15 2.19 1s5uE1 MET 85 HB3 -0.05 0.09 0.04 -0.04 2.03 2.07 1s5uE1 MET 85 HG2 -0.17 -0.03 -0.13 -0.04 2.63 2.27 1s5uE1 MET 85 HG3 -0.11 -0.01 -0.34 -0.04 2.56 2.05 1s5uE1 MET 85 HE3 -0.01 -0.01 -0.24 -0.04 2.10 1.80 1s5uE1 ARG 86 H -0.04 0.72 0.26 -0.55 8.46 8.84 1s5uE1 ARG 86 HA -0.02 0.23 0.88 -0.75 4.34 4.67 1s5uE1 ARG 86 HB2 -0.03 0.02 -0.04 -0.04 1.90 1.82 1s5uE1 ARG 86 HB3 -0.01 -0.12 0.11 -0.04 1.80 1.73 1s5uE1 ARG 86 HG2 -0.01 -0.29 0.22 -0.04 1.67 1.55 1s5uE1 ARG 86 HG3 -0.01 0.10 0.08 -0.04 1.67 1.79 1s5uE1 ARG 86 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.19 1s5uE1 ARG 86 HD3 -0.01 -0.05 0.04 -0.04 3.22 3.16 1s5uE1 GLY 87 H -0.01 0.10 0.16 -0.55 8.43 8.14 1s5uE1 GLY 87 HA2 -0.00 0.14 0.47 -0.51 4.01 4.10 1s5uE1 GLY 87 HA3 -0.00 0.03 0.38 -0.51 4.01 3.91 1s5uE1 THR 88 H 0.00 0.03 0.02 -0.55 8.28 7.79 1s5uE1 THR 88 HA 0.02 0.27 1.05 -0.75 4.39 4.98 1s5uE1 THR 88 HB 0.02 0.20 0.18 -0.04 4.32 4.67 1s5uE1 THR 88 HG23 0.01 -0.03 -0.48 -0.04 1.22 0.67 1s5uE1 SER 89 H 0.01 0.16 -0.12 -0.55 8.46 7.96 1s5uE1 SER 89 HA 0.05 0.15 0.81 -0.75 4.49 4.75 1s5uE1 SER 89 HB2 0.00 0.19 0.17 -0.04 3.95 4.27 1s5uE1 SER 89 HB3 0.02 0.02 -0.09 -0.04 3.93 3.83 1s5uE1 LEU 90 H -0.05 0.70 0.42 -0.55 8.37 8.89 1s5uE1 LEU 90 HA -0.12 0.13 0.78 -0.75 4.35 4.39 1s5uE1 LEU 90 HB2 -0.32 0.13 0.12 -0.04 1.64 1.53 1s5uE1 LEU 90 HB3 -0.17 0.04 -0.14 -0.04 1.64 1.33 1s5uE1 LEU 90 HG -0.30 -0.05 -0.10 -0.04 1.64 1.15 1s5uE1 LEU 90 HD13 -0.78 -0.01 -0.41 -0.04 0.93 -0.31 1s5uE1 LEU 90 HD23 -0.50 0.01 -0.16 -0.04 0.89 0.20 1s5uE1 VAL 91 H -0.19 0.66 0.38 -0.55 8.24 8.55 1s5uE1 VAL 91 HA -0.06 0.29 1.24 -0.75 4.13 4.85 1s5uE1 VAL 91 HB -0.10 -0.17 0.21 -0.04 2.12 2.02 1s5uE1 VAL 91 HG13 -0.05 -0.00 -0.22 -0.04 0.97 0.66 1s5uE1 VAL 91 HG23 -0.05 -0.00 -0.10 -0.04 0.95 0.76 1s5uE1 PHE 92 H 0.11 0.80 0.45 -0.55 8.34 9.14 1s5uE1 PHE 92 HA -0.14 0.25 1.06 -0.75 4.62 5.04 1s5uE1 PHE 92 HB2 -0.13 -0.02 0.21 -0.04 3.15 3.17 1s5uE1 PHE 92 HB3 -0.11 0.01 -0.05 -0.04 3.06 2.87 1s5uE1 PHE 92 HD2 -0.18 0.03 -0.11 -0.04 7.28 6.98 1s5uE1 PHE 92 HE2 -0.42 0.01 -0.13 -0.04 7.38 6.80 1s5uE1 PHE 92 HZ -0.50 0.03 -0.12 -0.04 7.32 6.69 1s5uE1 THR 93 H 0.02 0.68 0.41 -0.55 8.28 8.84 1s5uE1 THR 93 HA -0.02 0.18 1.11 -0.75 4.39 4.91 1s5uE1 THR 93 HB -0.00 -0.00 0.19 -0.04 4.32 4.46 1s5uE1 THR 93 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 1s5uE1 GLN 94 H -0.07 0.76 0.45 -0.55 8.47 9.06 1s5uE1 GLN 94 HA 0.11 0.44 1.21 -0.75 4.36 5.36 1s5uE1 GLN 94 HB2 -0.28 -0.11 0.02 -0.04 2.15 1.75 1s5uE1 GLN 94 HB3 0.33 0.03 0.08 -0.04 2.02 2.42 1s5uE1 GLN 94 HG2 0.14 0.06 -0.12 -0.04 2.40 2.43 1s5uE1 GLN 94 HG3 0.02 -0.10 -0.49 -0.04 2.39 1.79 1s5uE1 GLN 94 HE21 0.15 0.34 0.04 -0.04 6.97 7.47 1s5uE1 GLN 94 HE22 0.22 0.03 -0.16 -0.04 7.69 7.73 1s5uE1 ARG 95 H 0.20 0.56 0.43 -0.55 8.46 9.09 1s5uE1 ARG 95 HA 0.17 0.13 1.02 -0.75 4.34 4.91 1s5uE1 ARG 95 HB2 0.07 -0.03 0.05 -0.04 1.90 1.95 1s5uE1 ARG 95 HB3 0.07 0.04 0.06 -0.04 1.80 1.93 1s5uE1 ARG 95 HG2 0.05 0.05 0.02 -0.04 1.67 1.74 1s5uE1 ARG 95 HG3 0.05 -0.06 -0.55 -0.04 1.67 1.07 1s5uE1 ARG 95 HD2 0.02 0.01 -0.05 -0.04 3.22 3.15 1s5uE1 ARG 95 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.10 1s5uE1 ILE 96 H 0.11 0.70 0.41 -0.55 8.25 8.93 1s5uE1 ILE 96 HA 0.05 0.34 1.20 -0.75 4.18 5.01 1s5uE1 ILE 96 HB -0.04 -0.08 0.15 -0.04 1.89 1.88 1s5uE1 ILE 96 HG12 -0.12 0.07 -0.13 -0.04 1.49 1.27 1s5uE1 ILE 96 HG13 -0.19 -0.07 -0.30 -0.04 1.21 0.62 1s5uE1 ILE 96 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.81 1s5uE1 ILE 96 HD13 -0.35 -0.01 -0.13 -0.04 0.88 0.35 1s5uE1 VAL 97 H 0.03 0.64 0.37 -0.55 8.24 8.73 1s5uE1 VAL 97 HA 0.05 0.24 1.05 -0.75 4.13 4.71 1s5uE1 VAL 97 HB 0.04 -0.14 -0.25 -0.04 2.12 1.73 1s5uE1 VAL 97 HG13 0.03 -0.00 -0.32 -0.04 0.97 0.64 1s5uE1 VAL 97 HG23 0.01 0.07 -0.08 -0.04 0.95 0.91 1s5uE1 ASN 98 H 0.04 0.32 0.21 -0.55 8.53 8.55 1s5uE1 ASN 98 HA 0.01 0.22 0.83 -0.75 4.76 5.06 1s5uE1 ASN 98 HB2 0.01 -0.07 0.24 -0.04 2.88 3.02 1s5uE1 ASN 98 HB3 0.04 0.08 0.09 -0.04 2.79 2.95 1s5uE1 ASN 98 HD21 0.03 0.03 -0.00 -0.04 7.03 7.05 1s5uE1 ASN 98 HD22 0.04 0.10 0.01 -0.04 7.74 7.85 1s5uE1 ALA 99 H -0.01 0.17 0.22 -0.55 8.40 8.23 1s5uE1 ALA 99 HA -0.03 0.14 0.36 -0.75 4.34 4.05 1s5uE1 ALA 99 HB3 -0.03 0.02 0.16 -0.04 1.41 1.52 1s5uE1 GLU 100 H 0.00 -0.09 -0.61 -0.55 8.60 7.36 1s5uE1 GLU 100 HA -0.01 0.28 0.75 -0.75 4.29 4.55 1s5uE1 GLU 100 HB2 -0.00 -0.03 0.00 -0.04 2.09 2.02 1s5uE1 GLU 100 HB3 0.01 -0.11 0.01 -0.04 1.99 1.86 1s5uE1 GLU 100 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 1s5uE1 GLU 100 HG3 -0.02 0.03 0.13 -0.04 2.34 2.44 1s5uE1 ASN 101 H 0.02 0.65 -0.17 -0.55 8.53 8.48 1s5uE1 ASN 101 HA 0.04 0.03 0.21 -0.75 4.76 4.28 1s5uE1 ASN 101 HB2 0.06 0.31 -0.07 -0.04 2.88 3.14 1s5uE1 ASN 101 HB3 0.11 -0.07 0.10 -0.04 2.79 2.89 1s5uE1 ASN 101 HD21 0.01 -0.13 -0.19 -0.04 7.03 6.67 1s5uE1 ASN 101 HD22 0.03 0.34 -0.21 -0.04 7.74 7.86 1s5uE1 THR 102 H 0.05 -0.11 -0.37 -0.55 8.28 7.30 1s5uE1 THR 102 HA 0.16 0.13 0.51 -0.75 4.39 4.43 1s5uE1 THR 102 HB 0.05 -0.16 0.06 -0.04 4.32 4.22 1s5uE1 THR 102 HG23 0.06 0.02 -0.23 -0.04 1.22 1.03 1s5uE1 LEU 103 H 0.06 0.16 0.15 -0.55 8.37 8.20 1s5uE1 LEU 103 HA 0.06 0.11 0.53 -0.75 4.35 4.30 1s5uE1 LEU 103 HB2 -0.03 0.05 0.10 -0.04 1.64 1.72 1s5uE1 LEU 103 HB3 -0.02 -0.02 0.16 -0.04 1.64 1.72 1s5uE1 LEU 103 HG 0.27 -0.04 -0.27 -0.04 1.64 1.56 1s5uE1 LEU 103 HD13 0.08 0.04 -0.01 -0.04 0.93 1.00 1s5uE1 LEU 103 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 1s5uE1 LEU 104 H 0.07 0.71 0.55 -0.55 8.37 9.15 1s5uE1 LEU 104 HA 0.10 0.04 0.73 -0.75 4.35 4.47 1s5uE1 LEU 104 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.68 1s5uE1 LEU 104 HB3 0.01 0.11 0.04 -0.04 1.64 1.76 1s5uE1 LEU 104 HG 0.06 0.00 -0.06 -0.04 1.64 1.60 1s5uE1 LEU 104 HD13 0.12 -0.04 -0.23 -0.04 0.93 0.74 1s5uE1 LEU 104 HD23 0.07 0.00 -0.25 -0.04 0.89 0.67 1s5uE1 ASN 105 H 0.02 0.39 0.37 -0.55 8.53 8.77 1s5uE1 ASN 105 HA -0.24 0.18 0.60 -0.75 4.76 4.54 1s5uE1 ASN 105 HB2 -0.51 0.10 0.13 -0.04 2.88 2.56 1s5uE1 ASN 105 HB3 -0.27 -0.00 0.16 -0.04 2.79 2.64 1s5uE1 ASN 105 HD21 -1.53 -0.05 -0.11 -0.04 7.03 5.30 1s5uE1 ASN 105 HD22 -0.69 0.09 -0.18 -0.04 7.74 6.93 1s5uE1 GLU 106 H -0.26 0.58 0.42 -0.55 8.60 8.80 1s5uE1 GLU 106 HA 0.07 0.11 0.95 -0.75 4.29 4.67 1s5uE1 GLU 106 HB2 0.00 0.16 0.23 -0.04 2.09 2.44 1s5uE1 GLU 106 HB3 0.09 -0.02 -0.05 -0.04 1.99 1.97 1s5uE1 GLU 106 HG2 -0.00 -0.00 0.07 -0.04 2.34 2.36 1s5uE1 GLU 106 HG3 -0.07 -0.04 -0.15 -0.04 2.34 2.04 1s5uE1 ALA 107 H -0.20 0.77 0.41 -0.55 8.40 8.84 1s5uE1 ALA 107 HA -0.26 0.39 1.14 -0.75 4.34 4.86 1s5uE1 ALA 107 HB3 -0.77 -0.03 -0.10 -0.04 1.41 0.46 1s5uE1 GLU 108 H -0.15 0.53 0.37 -0.55 8.60 8.80 1s5uE1 GLU 108 HA -0.08 0.26 1.08 -0.75 4.29 4.80 1s5uE1 GLU 108 HB2 -0.06 0.02 0.06 -0.04 2.09 2.06 1s5uE1 GLU 108 HB3 -0.07 -0.07 0.22 -0.04 1.99 2.04 1s5uE1 GLU 108 HG2 -0.04 -0.04 -0.21 -0.04 2.34 2.01 1s5uE1 GLU 108 HG3 -0.04 0.05 0.01 -0.04 2.34 2.32 1s5uE1 VAL 109 H -0.03 0.83 0.35 -0.55 8.24 8.85 1s5uE1 VAL 109 HA -0.05 0.28 1.30 -0.75 4.13 4.90 1s5uE1 VAL 109 HB -0.01 -0.04 0.15 -0.04 2.12 2.18 1s5uE1 VAL 109 HG13 -0.06 0.00 -0.15 -0.04 0.97 0.72 1s5uE1 VAL 109 HG23 -0.16 0.00 -0.21 -0.04 0.95 0.53 1s5uE1 LEU 110 H -0.02 0.71 0.40 -0.55 8.37 8.92 1s5uE1 LEU 110 HA -0.01 0.19 0.93 -0.75 4.35 4.71 1s5uE1 LEU 110 HB2 -0.02 -0.00 0.05 -0.04 1.64 1.63 1s5uE1 LEU 110 HB3 -0.01 -0.06 0.27 -0.04 1.64 1.79 1s5uE1 LEU 110 HG 0.00 -0.04 -0.25 -0.04 1.64 1.31 1s5uE1 LEU 110 HD13 -0.02 0.04 -0.06 -0.04 0.93 0.84 1s5uE1 LEU 110 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 1s5uE1 VAL 111 H 0.01 0.72 0.46 -0.55 8.24 8.88 1s5uE1 VAL 111 HA 0.04 0.20 1.16 -0.75 4.13 4.78 1s5uE1 VAL 111 HB 0.08 0.01 -0.09 -0.04 2.12 2.08 1s5uE1 VAL 111 HG13 0.02 -0.00 -0.26 -0.04 0.97 0.69 1s5uE1 VAL 111 HG23 -0.07 0.04 -0.08 -0.04 0.95 0.80 1s5uE1 VAL 112 H 0.08 0.62 0.37 -0.55 8.24 8.77 1s5uE1 VAL 112 HA 0.07 0.12 1.16 -0.75 4.13 4.73 1s5uE1 VAL 112 HB 0.04 0.12 0.07 -0.04 2.12 2.31 1s5uE1 VAL 112 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.83 1s5uE1 VAL 112 HG23 0.04 0.02 -0.02 -0.04 0.95 0.96 1s5uE1 CYS 113 H 0.10 0.87 0.39 -0.55 8.50 9.31 1s5uE1 CYS 113 HA 0.07 0.11 0.74 -0.75 4.58 4.74 1s5uE1 CYS 113 HB2 0.22 -0.12 -0.07 -0.04 2.97 2.95 1s5uE1 CYS 113 HB3 0.05 0.26 0.16 -0.04 2.97 3.40 1s5uE1 VAL 114 H -0.12 0.72 0.39 -0.55 8.24 8.69 1s5uE1 VAL 114 HA -0.02 0.18 0.83 -0.75 4.13 4.36 1s5uE1 VAL 114 HB -0.04 -0.02 -0.17 -0.04 2.12 1.86 1s5uE1 VAL 114 HG13 -0.02 -0.01 -0.60 -0.04 0.97 0.30 1s5uE1 VAL 114 HG23 0.01 0.02 -0.43 -0.04 0.95 0.51 1s5uE1 ASP 115 H -0.03 0.72 0.07 -0.55 8.40 8.62 1s5uE1 ASP 115 HA -0.05 0.40 0.68 -0.75 4.63 4.91 1s5uE1 ASP 115 HB2 -0.02 0.12 0.09 -0.04 2.71 2.85 1s5uE1 ASP 115 HB3 -0.02 -0.16 0.23 -0.04 2.70 2.71 1s5uE1 PRO 116 HA -0.03 0.02 0.23 -0.51 4.44 4.16 1s5uE1 PRO 116 HB2 -0.02 0.03 -0.03 -0.04 2.28 2.22 1s5uE1 PRO 116 HB3 -0.02 0.02 -0.00 -0.04 2.02 1.97 1s5uE1 PRO 116 HG2 -0.05 0.08 -0.16 -0.04 2.03 1.86 1s5uE1 PRO 116 HG3 -0.06 0.01 -0.21 -0.04 2.03 1.73 1s5uE1 PRO 116 HD2 -0.05 0.09 -0.08 -0.04 3.68 3.61 1s5uE1 PRO 116 HD3 -0.08 0.53 0.01 -0.04 3.65 4.07 1s5uE1 LEU 117 H -0.02 0.10 -0.49 -0.55 8.37 7.41 1s5uE1 LEU 117 HA -0.01 0.06 0.36 -0.75 4.35 4.01 1s5uE1 LEU 117 HB2 -0.01 -0.00 0.03 -0.04 1.64 1.61 1s5uE1 LEU 117 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.60 1s5uE1 LEU 117 HG -0.01 0.02 0.01 -0.04 1.64 1.62 1s5uE1 LEU 117 HD13 -0.01 0.00 0.01 -0.04 0.93 0.90 1s5uE1 LEU 117 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1s5uE1 LYS 118 H -0.01 0.37 -0.07 -0.55 8.42 8.15 1s5uE1 LYS 118 HA -0.01 0.17 0.62 -0.75 4.32 4.35 1s5uE1 LYS 118 HB2 -0.01 0.04 -0.16 -0.04 1.87 1.71 1s5uE1 LYS 118 HB3 -0.01 -0.04 -0.02 -0.04 1.79 1.68 1s5uE1 LYS 118 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.40 1s5uE1 LYS 118 HG3 -0.00 0.00 0.09 -0.04 1.46 1.51 1s5uE1 LYS 118 HD2 -0.00 0.04 0.09 -0.04 1.69 1.78 1s5uE1 LYS 118 HD3 -0.00 0.01 0.07 -0.04 1.68 1.71 1s5uE1 LYS 118 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1s5uE1 LYS 118 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 1s5uE1 MET 119 H -0.01 0.22 -0.11 -0.55 8.47 8.02 1s5uE1 MET 119 HA -0.01 -0.03 0.06 -0.75 4.52 3.78 1s5uE1 MET 119 HB2 -0.00 0.16 -0.19 -0.04 2.15 2.08 1s5uE1 MET 119 HB3 -0.00 -0.04 0.12 -0.04 2.03 2.07 1s5uE1 MET 119 HG2 -0.01 0.04 -0.21 -0.04 2.63 2.42 1s5uE1 MET 119 HG3 -0.00 -0.02 -0.09 -0.04 2.56 2.40 1s5uE1 MET 119 HE3 -0.00 -0.01 -0.10 -0.04 2.10 1.95 1s5uE1 LYS 120 H -0.01 0.11 -0.23 -0.55 8.42 7.74 1s5uE1 LYS 120 HA -0.00 0.23 0.85 -0.75 4.32 4.64 1s5uE1 LYS 120 HB2 -0.01 -0.08 0.05 -0.04 1.87 1.79 1s5uE1 LYS 120 HB3 -0.00 0.06 0.02 -0.04 1.79 1.82 1s5uE1 LYS 120 HG2 -0.01 0.05 -0.24 -0.04 1.46 1.22 1s5uE1 LYS 120 HG3 -0.00 -0.05 -0.03 -0.04 1.46 1.33 1s5uE1 LYS 120 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.61 1s5uE1 LYS 120 HD3 -0.00 0.15 -0.12 -0.04 1.68 1.66 1s5uE1 LYS 120 HE2 -0.00 0.15 -0.01 -0.04 2.99 3.09 1s5uE1 LYS 120 HE3 -0.00 -0.08 -0.01 -0.04 2.99 2.86 1s5uE1 PRO 121 HA -0.00 0.32 0.57 -0.51 4.44 4.83 1s5uE1 PRO 121 HB2 0.00 -0.05 0.05 -0.04 2.28 2.24 1s5uE1 PRO 121 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 1s5uE1 PRO 121 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 1s5uE1 PRO 121 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 1s5uE1 PRO 121 HD2 -0.00 0.06 0.21 -0.04 3.68 3.91 1s5uE1 PRO 121 HD3 0.00 0.25 0.26 -0.04 3.65 4.12 1s5uE1 ARG 122 H -0.00 0.76 0.34 -0.55 8.46 9.01 1s5uE1 ARG 122 HA -0.01 0.07 0.73 -0.75 4.34 4.37 1s5uE1 ARG 122 HB2 -0.02 -0.01 0.07 -0.04 1.90 1.90 1s5uE1 ARG 122 HB3 -0.02 0.04 -0.13 -0.04 1.80 1.65 1s5uE1 ARG 122 HG2 -0.05 -0.19 -0.54 -0.04 1.67 0.86 1s5uE1 ARG 122 HG3 -0.03 -0.04 -0.37 -0.04 1.67 1.19 1s5uE1 ARG 122 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 1s5uE1 ARG 122 HD3 -0.08 0.00 -0.06 -0.04 3.22 3.04 1s5uE1 ALA 123 H -0.00 0.07 0.12 -0.55 8.40 8.04 1s5uE1 ALA 123 HA 0.01 0.19 0.53 -0.75 4.34 4.32 1s5uE1 ALA 123 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1s5uE1 LEU 124 H 0.02 0.46 0.34 -0.55 8.37 8.64 1s5uE1 LEU 124 HA 0.04 0.05 0.39 -0.75 4.35 4.07 1s5uE1 LEU 124 HB2 0.02 0.03 0.12 -0.04 1.64 1.77 1s5uE1 LEU 124 HB3 0.03 -0.02 -0.04 -0.04 1.64 1.57 1s5uE1 LEU 124 HG 0.09 -0.04 -0.10 -0.04 1.64 1.54 1s5uE1 LEU 124 HD13 0.05 0.06 -0.22 -0.04 0.93 0.78 1s5uE1 LEU 124 HD23 -0.01 0.08 -0.06 -0.04 0.89 0.85 1s5uE1 PRO 125 HA 0.01 0.11 0.51 -0.51 4.44 4.56 1s5uE1 PRO 125 HB2 0.02 -0.19 0.07 -0.04 2.28 2.13 1s5uE1 PRO 125 HB3 0.02 0.07 0.14 -0.04 2.02 2.21 1s5uE1 PRO 125 HG2 -0.04 0.05 0.04 -0.04 2.03 2.05 1s5uE1 PRO 125 HG3 -0.02 0.21 0.06 -0.04 2.03 2.24 1s5uE1 PRO 125 HD2 0.00 -0.01 0.17 -0.04 3.68 3.80 1s5uE1 PRO 125 HD3 -0.02 0.23 0.18 -0.04 3.65 4.00 1s5uE1 LYS 126 H 0.02 0.20 0.18 -0.55 8.42 8.27 1s5uE1 LYS 126 HA 0.02 0.10 0.38 -0.75 4.32 4.07 1s5uE1 LYS 126 HB2 0.02 0.06 0.13 -0.04 1.87 2.04 1s5uE1 LYS 126 HB3 0.03 -0.01 0.15 -0.04 1.79 1.91 1s5uE1 LYS 126 HG2 0.02 0.03 -0.01 -0.04 1.46 1.45 1s5uE1 LYS 126 HG3 0.03 0.02 -0.24 -0.04 1.46 1.22 1s5uE1 LYS 126 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 1s5uE1 LYS 126 HD3 0.03 -0.14 0.13 -0.04 1.68 1.65 1s5uE1 LYS 126 HE2 0.02 0.01 0.05 -0.04 2.99 3.02 1s5uE1 LYS 126 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1s5uE1 SER 127 H 0.07 0.09 -0.23 -0.55 8.46 7.85 1s5uE1 SER 127 HA 0.11 0.08 0.34 -0.75 4.49 4.27 1s5uE1 SER 127 HB2 0.32 0.08 -0.02 -0.04 3.95 4.29 1s5uE1 SER 127 HB3 0.13 0.00 0.06 -0.04 3.93 4.09 1s5uE1 ILE 128 H 0.03 0.18 -0.36 -0.55 8.25 7.55 1s5uE1 ILE 128 HA -0.13 0.09 0.41 -0.75 4.18 3.79 1s5uE1 ILE 128 HB 0.01 0.15 0.06 -0.04 1.89 2.07 1s5uE1 ILE 128 HG12 -0.18 -0.09 -0.03 -0.04 1.49 1.16 1s5uE1 ILE 128 HG13 -0.05 0.02 -0.01 -0.04 1.21 1.12 1s5uE1 ILE 128 HG23 0.07 -0.00 -0.19 -0.04 0.93 0.77 1s5uE1 ILE 128 HD13 -0.97 0.01 -0.08 -0.04 0.88 -0.20 1s5uE1 VAL 129 H 0.03 0.45 -0.10 -0.55 8.24 8.07 1s5uE1 VAL 129 HA 0.04 0.03 0.30 -0.75 4.13 3.75 1s5uE1 VAL 129 HB 0.02 0.01 0.07 -0.04 2.12 2.18 1s5uE1 VAL 129 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 1s5uE1 VAL 129 HG23 0.01 0.03 -0.09 -0.04 0.95 0.86 1s5uE1 ALA 130 H 0.03 0.64 -0.17 -0.55 8.40 8.36 1s5uE1 ALA 130 HA 0.01 0.02 0.43 -0.75 4.34 4.04 1s5uE1 ALA 130 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 1s5uE1 GLU 131 H -0.01 0.30 -0.33 -0.55 8.60 8.02 1s5uE1 GLU 131 HA -0.10 0.04 0.55 -0.75 4.29 4.02 1s5uE1 GLU 131 HB2 0.08 0.08 0.18 -0.04 2.09 2.38 1s5uE1 GLU 131 HB3 -0.34 0.01 0.18 -0.04 1.99 1.80 1s5uE1 GLU 131 HG2 0.05 -0.01 0.03 -0.04 2.34 2.37 1s5uE1 GLU 131 HG3 -0.90 -0.02 -0.11 -0.04 2.34 1.27 1s5uE1 PHE 132 H -0.05 0.49 -0.08 -0.55 8.34 8.15 1s5uE1 PHE 132 HA -0.08 0.22 0.87 -0.75 4.62 4.88 1s5uE1 PHE 132 HB2 -0.14 0.04 0.03 -0.04 3.15 3.04 1s5uE1 PHE 132 HB3 -0.16 -0.05 0.15 -0.04 3.06 2.96 1s5uE1 PHE 132 HD2 -0.24 0.05 0.00 -0.04 7.28 7.06 1s5uE1 PHE 132 HE2 -0.62 -0.02 -0.06 -0.04 7.38 6.64 1s5uE1 PHE 132 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 1s5uE1 LYS 133 H 0.01 0.22 -0.41 -0.55 8.42 7.69 1s5uE1 LYS 133 HA 0.02 0.03 0.59 -0.75 4.32 4.21 1s5uE1 LYS 133 HB2 0.01 -0.11 0.07 -0.04 1.87 1.80 1s5uE1 LYS 133 HB3 0.01 0.16 0.12 -0.04 1.79 2.05 1s5uE1 LYS 133 HG2 0.00 0.25 0.04 -0.04 1.46 1.71 1s5uE1 LYS 133 HG3 0.01 -0.09 -0.20 -0.04 1.46 1.14 1s5uE1 LYS 133 HD2 0.01 -0.09 -0.00 -0.04 1.69 1.56 1s5uE1 LYS 133 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 1s5uE1 LYS 133 HE2 0.01 -0.09 0.02 -0.04 2.99 2.88 1s5uE1 LYS 133 HE3 0.00 0.17 0.08 -0.04 2.99 3.20 1s5uE1 GLN 134 H 0.03 0.00 -0.01 -0.55 8.47 7.95 1s5uE1 GLN 134 HA 0.01 0.22 0.30 -0.75 4.36 4.14 1s5uE1 GLN 134 HB2 0.01 0.01 0.09 -0.04 2.15 2.22 1s5uE1 GLN 134 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1s5uE1 GLN 134 HG2 0.00 -0.01 0.06 -0.04 2.40 2.41 1s5uE1 GLN 134 HG3 -0.00 0.05 0.10 -0.04 2.39 2.50 1s5uE1 GLN 134 HE21 -0.00 -0.02 0.03 -0.04 6.97 6.94 1s5uE1 GLN 134 HE22 -0.00 0.02 0.06 -0.04 7.69 7.72