============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 7 0.900 58.217 20.681 -5.823 -99.200 -91.000 TYR 10 0.840 52.955 20.095 4.079 -99.200 -91.000 TYR 14 0.840 57.253 23.316 13.374 -99.200 -91.000 HIS 15 0.900 53.437 20.929 21.744 -99.200 -91.000 PHE 16 1.000 56.243 27.975 16.900 -99.200 -91.000 TRP 18 1.040 54.627 34.412 23.097 -99.200 -91.000 TRP6 18 1.020 53.780 33.230 21.225 -99.200 -91.000 HIS 22 0.900 59.736 42.731 33.170 -99.200 -91.000 TYR 34 0.840 43.206 42.976 18.918 -99.200 -91.000 HIS 59 0.900 51.143 29.412 29.725 -99.200 -91.000 HIS 61 0.900 51.125 24.522 24.755 -99.200 -91.000 PHE 63 1.000 50.418 20.446 18.919 -99.200 -91.000 TYR 70 0.840 55.534 29.955 6.397 -99.200 -91.000 TYR 74 0.840 59.254 33.953 8.123 -99.200 -91.000 TYR 78 0.840 54.538 36.843 9.548 -99.200 -91.000 PHE 79 1.000 51.844 32.075 14.484 -99.200 -91.000 PHE 91 1.000 43.250 45.775 24.119 -99.200 -91.000 TRP 100 1.040 54.639 39.024 22.433 -99.200 -91.000 TRP6 100 1.020 52.810 38.279 23.724 -99.200 -91.000 TYR 104 0.840 61.563 31.202 19.491 -99.200 -91.000 PHE 105 1.000 59.589 24.295 24.822 -99.200 -91.000 TYR 120 0.840 57.433 10.360 0.020 -99.200 -91.000 TRP 125 1.040 61.522 3.881 -5.601 -99.200 -91.000 TRP6 125 1.020 63.117 4.001 -7.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f4fB1 GLU 2 HA -0.04 -0.12 0.17 -0.75 4.29 3.54 2f4fB1 GLU 2 HB2 -0.04 -0.00 0.00 -0.04 2.09 2.01 2f4fB1 GLU 2 HB3 -0.05 0.12 -0.01 -0.04 1.99 2.01 2f4fB1 GLU 2 HG2 -0.02 -0.02 0.04 -0.04 2.34 2.30 2f4fB1 GLU 2 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 2f4fB1 LEU 3 H -0.06 0.00 0.09 -0.55 8.37 7.86 2f4fB1 LEU 3 HA -0.14 0.14 0.54 -0.75 4.35 4.14 2f4fB1 LEU 3 HB2 -0.06 -0.05 0.12 -0.04 1.64 1.61 2f4fB1 LEU 3 HB3 -0.10 0.05 -0.03 -0.04 1.64 1.51 2f4fB1 LEU 3 HG -0.05 -0.05 -0.00 -0.04 1.64 1.50 2f4fB1 LEU 3 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.84 2f4fB1 LEU 3 HD23 -0.07 0.01 -0.20 -0.04 0.89 0.59 2f4fB1 LYS 4 H -0.46 0.63 0.44 -0.55 8.42 8.49 2f4fB1 LYS 4 HA -0.22 0.18 0.94 -0.75 4.32 4.47 2f4fB1 LYS 4 HB2 -1.05 -0.03 0.06 -0.04 1.87 0.82 2f4fB1 LYS 4 HB3 -0.32 -0.01 0.09 -0.04 1.79 1.51 2f4fB1 LYS 4 HG2 -0.12 -0.00 -0.08 -0.04 1.46 1.22 2f4fB1 LYS 4 HG3 -0.18 0.20 -0.21 -0.04 1.46 1.23 2f4fB1 LYS 4 HD2 0.03 -0.05 -0.06 -0.04 1.69 1.57 2f4fB1 LYS 4 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 2f4fB1 LYS 4 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2f4fB1 LYS 4 HE3 -0.03 0.11 -0.03 -0.04 2.99 2.99 2f4fB1 SER 5 H -0.15 0.22 0.22 -0.55 8.46 8.20 2f4fB1 SER 5 HA -0.06 0.30 1.19 -0.75 4.49 5.16 2f4fB1 SER 5 HB2 -0.02 -0.03 0.05 -0.04 3.95 3.91 2f4fB1 SER 5 HB3 0.00 0.12 0.12 -0.04 3.93 4.13 2f4fB1 THR 6 H 0.12 0.53 0.23 -0.55 8.28 8.61 2f4fB1 THR 6 HA 0.06 0.21 0.81 -0.75 4.39 4.71 2f4fB1 THR 6 HB -0.00 -0.18 0.17 -0.04 4.32 4.26 2f4fB1 THR 6 HG23 0.29 0.02 -0.15 -0.04 1.22 1.33 2f4fB1 ARG 7 H -0.11 0.11 0.11 -0.55 8.46 8.02 2f4fB1 ARG 7 HA -0.20 0.09 0.36 -0.75 4.34 3.83 2f4fB1 ARG 7 HB2 -0.32 -0.00 0.18 -0.04 1.90 1.71 2f4fB1 ARG 7 HB3 -1.45 -0.16 0.17 -0.04 1.80 0.32 2f4fB1 ARG 7 HG2 -0.65 0.03 -0.03 -0.04 1.67 0.99 2f4fB1 ARG 7 HG3 -0.24 0.02 0.06 -0.04 1.67 1.47 2f4fB1 ARG 7 HD2 -0.12 -0.01 0.04 -0.04 3.22 3.09 2f4fB1 ARG 7 HD3 -0.05 -0.00 0.02 -0.04 3.22 3.15 2f4fB1 HIS 8 H -0.45 0.06 -0.07 -0.55 8.41 7.41 2f4fB1 HIS 8 HA 0.03 0.24 0.74 -0.75 4.63 4.88 2f4fB1 HIS 8 HB2 0.01 0.00 0.23 -0.04 3.26 3.47 2f4fB1 HIS 8 HB3 0.00 0.07 0.07 -0.04 3.20 3.30 2f4fB1 HIS 8 HD2 -0.01 0.06 -0.06 -0.04 6.97 6.92 2f4fB1 HIS 8 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70 2f4fB1 THR 9 H 0.08 0.42 -0.31 -0.55 8.28 7.92 2f4fB1 THR 9 HA 0.12 0.18 0.84 -0.75 4.39 4.78 2f4fB1 THR 9 HB 0.17 -0.11 -0.15 -0.04 4.32 4.19 2f4fB1 THR 9 HG23 0.12 0.03 -0.15 -0.04 1.22 1.17 2f4fB1 LYS 10 H 0.04 0.29 0.20 -0.55 8.42 8.39 2f4fB1 LYS 10 HA -0.03 0.32 0.94 -0.75 4.32 4.80 2f4fB1 LYS 10 HB2 -0.18 -0.05 0.14 -0.04 1.87 1.74 2f4fB1 LYS 10 HB3 -0.04 0.01 0.03 -0.04 1.79 1.75 2f4fB1 LYS 10 HG2 0.23 -0.07 -0.20 -0.04 1.46 1.37 2f4fB1 LYS 10 HG3 0.38 -0.01 -0.03 -0.04 1.46 1.75 2f4fB1 LYS 10 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.63 2f4fB1 LYS 10 HD3 0.03 0.10 -0.02 -0.04 1.68 1.76 2f4fB1 LYS 10 HE2 0.11 -0.03 -0.05 -0.04 2.99 2.98 2f4fB1 LYS 10 HE3 0.04 0.02 -0.06 -0.04 2.99 2.95 2f4fB1 TYR 11 H -0.40 0.78 0.34 -0.55 8.29 8.47 2f4fB1 TYR 11 HA -0.07 0.12 0.77 -0.75 4.56 4.63 2f4fB1 TYR 11 HB2 -0.02 -0.02 -0.02 -0.04 3.06 2.96 2f4fB1 TYR 11 HB3 -0.03 0.04 -0.30 -0.04 2.98 2.65 2f4fB1 TYR 11 HD2 -0.01 -0.07 -0.38 -0.04 7.15 6.65 2f4fB1 TYR 11 HE2 0.00 0.02 -0.30 -0.04 6.85 6.53 2f4fB1 LEU 12 H 0.09 0.26 0.01 -0.55 8.37 8.19 2f4fB1 LEU 12 HA 0.00 0.20 0.65 -0.75 4.35 4.45 2f4fB1 LEU 12 HB2 -0.04 -0.06 -0.15 -0.04 1.64 1.34 2f4fB1 LEU 12 HB3 -0.03 -0.04 0.16 -0.04 1.64 1.69 2f4fB1 LEU 12 HG -0.06 0.23 -0.13 -0.04 1.64 1.64 2f4fB1 LEU 12 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 2f4fB1 LEU 12 HD23 -0.05 0.00 -0.11 -0.04 0.89 0.69 2f4fB1 CYS 13 H 0.11 0.28 0.03 -0.55 8.50 8.38 2f4fB1 CYS 13 HA -0.17 0.16 1.04 -0.75 4.58 4.86 2f4fB1 CYS 13 HB2 0.12 0.35 0.22 -0.04 2.97 3.61 2f4fB1 CYS 13 HB3 -0.05 -0.00 0.02 -0.04 2.97 2.91 2f4fB1 ASN 14 H -0.28 0.27 0.19 -0.55 8.53 8.17 2f4fB1 ASN 14 HA -0.22 0.33 1.05 -0.75 4.76 5.17 2f4fB1 ASN 14 HB2 -0.08 0.13 0.12 -0.04 2.88 3.01 2f4fB1 ASN 14 HB3 -0.27 -0.02 -0.06 -0.04 2.79 2.39 2f4fB1 ASN 14 HD21 -0.09 0.04 -0.10 -0.04 7.03 6.84 2f4fB1 ASN 14 HD22 -0.01 -0.04 -0.14 -0.04 7.74 7.50 2f4fB1 TYR 15 H 0.01 0.62 0.37 -0.55 8.29 8.74 2f4fB1 TYR 15 HA -0.00 0.24 1.03 -0.75 4.56 5.08 2f4fB1 TYR 15 HB2 -0.19 -0.01 -0.02 -0.04 3.06 2.80 2f4fB1 TYR 15 HB3 -0.57 -0.01 -0.06 -0.04 2.98 2.31 2f4fB1 TYR 15 HD2 0.04 0.02 -0.13 -0.04 7.15 7.03 2f4fB1 TYR 15 HE2 0.08 0.03 -0.09 -0.04 6.85 6.82 2f4fB1 HIS 16 H 0.21 0.63 0.35 -0.55 8.41 9.05 2f4fB1 HIS 16 HA 0.38 0.16 0.89 -0.75 4.63 5.30 2f4fB1 HIS 16 HB2 0.20 -0.07 0.20 -0.04 3.26 3.55 2f4fB1 HIS 16 HB3 0.21 0.01 -0.06 -0.04 3.20 3.32 2f4fB1 HIS 16 HD2 0.03 0.13 -0.15 -0.04 6.97 6.94 2f4fB1 HIS 16 HE1 -0.72 -0.01 -0.08 -0.04 7.75 6.90 2f4fB1 PHE 17 H 0.45 0.80 0.37 -0.55 8.34 9.41 2f4fB1 PHE 17 HA 0.37 0.32 1.11 -0.75 4.62 5.66 2f4fB1 PHE 17 HB2 0.22 -0.01 0.17 -0.04 3.15 3.49 2f4fB1 PHE 17 HB3 0.47 -0.02 0.01 -0.04 3.06 3.48 2f4fB1 PHE 17 HD2 0.12 0.06 -0.06 -0.04 7.28 7.35 2f4fB1 PHE 17 HE2 0.01 0.04 -0.08 -0.04 7.38 7.31 2f4fB1 PHE 17 HZ -0.25 -0.04 -0.05 -0.04 7.32 6.94 2f4fB1 VAL 18 H 0.55 0.63 0.37 -0.55 8.24 9.24 2f4fB1 VAL 18 HA -0.02 0.42 1.13 -0.75 4.13 4.90 2f4fB1 VAL 18 HB 0.02 -0.09 0.09 -0.04 2.12 2.10 2f4fB1 VAL 18 HG13 -0.11 0.02 -0.05 -0.04 0.97 0.80 2f4fB1 VAL 18 HG23 -0.25 -0.02 -0.21 -0.04 0.95 0.42 2f4fB1 TRP 19 H -0.28 0.48 0.40 -0.55 7.97 8.03 2f4fB1 TRP 19 HA 0.06 0.07 0.58 -0.75 4.62 4.58 2f4fB1 TRP 19 HB2 -0.04 0.13 0.23 -0.04 3.23 3.51 2f4fB1 TRP 19 HB3 0.02 0.01 -0.04 -0.04 3.23 3.18 2f4fB1 TRP 19 HD1 -0.53 0.11 -0.34 -0.04 7.22 6.42 2f4fB1 TRP 19 HE1 -3.37 -0.00 -0.15 -0.04 10.20 6.64 2f4fB1 TRP 19 HE3 -0.02 -0.05 -0.35 -0.04 7.59 7.13 2f4fB1 TRP 19 HZ2 -0.45 0.03 -0.15 -0.04 7.44 6.83 2f4fB1 TRP 19 HZ3 -0.21 -0.01 -0.13 -0.04 7.13 6.74 2f4fB1 TRP 19 HH2 -0.32 0.00 -0.13 -0.04 7.19 6.70 2f4fB1 ILE 20 H 0.32 0.17 0.20 -0.55 8.25 8.39 2f4fB1 ILE 20 HA 0.14 0.17 1.14 -0.75 4.18 4.88 2f4fB1 ILE 20 HB 0.14 0.24 0.16 -0.04 1.89 2.39 2f4fB1 ILE 20 HG12 0.15 -0.16 0.05 -0.04 1.49 1.50 2f4fB1 ILE 20 HG13 0.19 -0.00 -0.22 -0.04 1.21 1.13 2f4fB1 ILE 20 HG23 0.09 -0.03 -0.05 -0.04 0.93 0.90 2f4fB1 ILE 20 HD13 0.08 0.02 -0.00 -0.04 0.88 0.93 2f4fB1 PRO 21 HA 0.64 0.08 0.56 -0.51 4.44 5.20 2f4fB1 PRO 21 HB2 0.11 -0.01 -0.01 -0.04 2.28 2.33 2f4fB1 PRO 21 HB3 0.31 -0.05 0.05 -0.04 2.02 2.29 2f4fB1 PRO 21 HG2 0.13 0.09 -0.00 -0.04 2.03 2.21 2f4fB1 PRO 21 HG3 0.14 0.14 0.09 -0.04 2.03 2.36 2f4fB1 PRO 21 HD2 0.17 0.28 -0.03 -0.04 3.68 4.06 2f4fB1 PRO 21 HD3 0.26 0.05 -0.07 -0.04 3.65 3.85 2f4fB1 LYS 22 H 0.07 0.90 0.24 -0.55 8.42 9.08 2f4fB1 LYS 22 HA -0.07 -0.02 0.12 -0.75 4.32 3.60 2f4fB1 LYS 22 HB2 -0.04 0.08 -0.35 -0.04 1.87 1.52 2f4fB1 LYS 22 HB3 -0.07 -0.10 0.13 -0.04 1.79 1.71 2f4fB1 LYS 22 HG2 -0.46 -0.07 -0.01 -0.04 1.46 0.88 2f4fB1 LYS 22 HG3 -0.61 -0.02 -0.11 -0.04 1.46 0.67 2f4fB1 LYS 22 HD2 -0.02 0.09 -0.14 -0.04 1.69 1.58 2f4fB1 LYS 22 HD3 0.02 0.02 -0.03 -0.04 1.68 1.64 2f4fB1 LYS 22 HE2 0.31 0.01 -0.03 -0.04 2.99 3.24 2f4fB1 LYS 22 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 2f4fB1 HIS 23 H -0.03 0.10 0.04 -0.55 8.41 7.97 2f4fB1 HIS 23 HA 0.05 0.42 1.01 -0.75 4.63 5.35 2f4fB1 HIS 23 HB2 0.02 0.01 0.05 -0.04 3.26 3.30 2f4fB1 HIS 23 HB3 0.02 -0.01 0.10 -0.04 3.20 3.27 2f4fB1 HIS 23 HD2 0.02 0.03 -0.01 -0.04 6.97 6.97 2f4fB1 HIS 23 HE1 0.04 -0.01 -0.05 -0.04 7.75 7.68 2f4fB1 ARG 24 H 0.06 0.12 -0.15 -0.55 8.46 7.94 2f4fB1 ARG 24 HA 0.06 0.25 1.18 -0.75 4.34 5.07 2f4fB1 ARG 24 HB2 0.03 0.01 0.02 -0.04 1.90 1.92 2f4fB1 ARG 24 HB3 0.02 -0.09 -0.12 -0.04 1.80 1.57 2f4fB1 ARG 24 HG2 0.03 -0.03 0.01 -0.04 1.67 1.64 2f4fB1 ARG 24 HG3 0.05 0.06 -0.14 -0.04 1.67 1.60 2f4fB1 ARG 24 HD2 0.01 0.01 -0.03 -0.04 3.22 3.16 2f4fB1 ARG 24 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 2f4fB1 ARG 25 H 0.04 0.19 0.09 -0.55 8.46 8.24 2f4fB1 ARG 25 HA 0.05 0.24 0.49 -0.75 4.34 4.37 2f4fB1 ARG 25 HB2 0.03 -0.01 0.08 -0.04 1.90 1.96 2f4fB1 ARG 25 HB3 0.03 -0.03 0.04 -0.04 1.80 1.80 2f4fB1 ARG 25 HG2 0.05 0.05 0.03 -0.04 1.67 1.76 2f4fB1 ARG 25 HG3 0.05 0.06 -0.02 -0.04 1.67 1.71 2f4fB1 ARG 25 HD2 0.03 0.02 0.01 -0.04 3.22 3.23 2f4fB1 ARG 25 HD3 0.03 -0.03 0.00 -0.04 3.22 3.18 2f4fB1 ASN 26 H 0.02 0.06 -0.53 -0.55 8.53 7.54 2f4fB1 ASN 26 HA 0.01 0.19 0.73 -0.75 4.76 4.94 2f4fB1 ASN 26 HB2 0.01 -0.03 -0.12 -0.04 2.88 2.70 2f4fB1 ASN 26 HB3 0.00 0.01 0.11 -0.04 2.79 2.87 2f4fB1 ASN 26 HD21 0.00 -0.04 -0.00 -0.04 7.03 6.95 2f4fB1 ASN 26 HD22 0.01 0.12 0.04 -0.04 7.74 7.86 2f4fB1 THR 27 H 0.02 0.37 -0.24 -0.55 8.28 7.88 2f4fB1 THR 27 HA -0.03 0.12 0.64 -0.75 4.39 4.37 2f4fB1 THR 27 HB 0.03 0.10 0.15 -0.04 4.32 4.57 2f4fB1 THR 27 HG23 -0.05 -0.01 -0.16 -0.04 1.22 0.96 2f4fB1 LEU 28 H 0.03 0.30 0.02 -0.55 8.37 8.17 2f4fB1 LEU 28 HA 0.00 0.05 0.36 -0.75 4.35 4.01 2f4fB1 LEU 28 HB2 0.03 0.19 -0.03 -0.04 1.64 1.79 2f4fB1 LEU 28 HB3 0.06 -0.04 -0.09 -0.04 1.64 1.53 2f4fB1 LEU 28 HG 0.12 -0.02 0.01 -0.04 1.64 1.71 2f4fB1 LEU 28 HD13 0.27 0.02 -0.11 -0.04 0.93 1.07 2f4fB1 LEU 28 HD23 0.15 -0.01 -0.16 -0.04 0.89 0.83 2f4fB1 VAL 29 H -0.05 0.54 0.11 -0.55 8.24 8.28 2f4fB1 VAL 29 HA -0.02 0.22 0.77 -0.75 4.13 4.35 2f4fB1 VAL 29 HB -0.02 -0.08 0.04 -0.04 2.12 2.02 2f4fB1 VAL 29 HG13 -0.01 -0.01 -0.35 -0.04 0.97 0.56 2f4fB1 VAL 29 HG23 -0.04 0.04 -0.23 -0.04 0.95 0.68 2f4fB1 ASN 30 H -0.02 0.19 0.12 -0.55 8.53 8.28 2f4fB1 ASN 30 HA -0.01 0.10 0.35 -0.75 4.76 4.45 2f4fB1 ASN 30 HB2 -0.05 0.09 -0.03 -0.04 2.88 2.85 2f4fB1 ASN 30 HB3 -0.02 -0.01 0.23 -0.04 2.79 2.94 2f4fB1 ASN 30 HD21 -0.02 0.05 -0.01 -0.04 7.03 7.01 2f4fB1 ASN 30 HD22 -0.03 0.04 -0.06 -0.04 7.74 7.65 2f4fB1 GLU 31 H -0.03 0.18 0.22 -0.55 8.60 8.43 2f4fB1 GLU 31 HA 0.06 0.05 0.44 -0.75 4.29 4.08 2f4fB1 GLU 31 HB2 -0.02 0.03 0.14 -0.04 2.09 2.20 2f4fB1 GLU 31 HB3 0.15 0.05 0.06 -0.04 1.99 2.21 2f4fB1 GLU 31 HG2 0.08 0.06 0.06 -0.04 2.34 2.49 2f4fB1 GLU 31 HG3 0.05 -0.02 0.07 -0.04 2.34 2.39 2f4fB1 ILE 32 H -0.21 0.28 -0.05 -0.55 8.25 7.72 2f4fB1 ILE 32 HA -0.37 0.07 0.46 -0.75 4.18 3.59 2f4fB1 ILE 32 HB -0.20 0.15 0.22 -0.04 1.89 2.01 2f4fB1 ILE 32 HG12 -1.60 0.01 0.03 -0.04 1.49 -0.12 2f4fB1 ILE 32 HG13 -0.67 -0.12 0.09 -0.04 1.21 0.46 2f4fB1 ILE 32 HG23 -0.12 -0.00 -0.11 -0.04 0.93 0.65 2f4fB1 ILE 32 HD13 -0.29 0.02 0.04 -0.04 0.88 0.61 2f4fB1 ALA 33 H -0.03 0.38 -0.54 -0.55 8.40 7.67 2f4fB1 ALA 33 HA 0.05 0.05 0.30 -0.75 4.34 3.99 2f4fB1 ALA 33 HB3 0.01 0.05 -0.36 -0.04 1.41 1.07 2f4fB1 GLU 34 H 0.06 0.43 -0.22 -0.55 8.60 8.33 2f4fB1 GLU 34 HA 0.06 0.04 0.39 -0.75 4.29 4.04 2f4fB1 GLU 34 HB2 0.08 -0.02 0.05 -0.04 2.09 2.16 2f4fB1 GLU 34 HB3 0.06 0.01 0.05 -0.04 1.99 2.08 2f4fB1 GLU 34 HG2 0.11 -0.02 0.25 -0.04 2.34 2.64 2f4fB1 GLU 34 HG3 0.18 0.05 -0.05 -0.04 2.34 2.47 2f4fB1 TYR 35 H 0.28 0.60 -0.15 -0.55 8.29 8.47 2f4fB1 TYR 35 HA 0.11 0.01 0.42 -0.75 4.56 4.35 2f4fB1 TYR 35 HB2 0.29 0.04 0.11 -0.04 3.06 3.46 2f4fB1 TYR 35 HB3 0.37 0.09 0.09 -0.04 2.98 3.49 2f4fB1 TYR 35 HD2 0.17 -0.00 -0.03 -0.04 7.15 7.24 2f4fB1 TYR 35 HE2 0.01 0.03 -0.22 -0.04 6.85 6.63 2f4fB1 THR 36 H 0.18 0.44 -0.35 -0.55 8.28 8.00 2f4fB1 THR 36 HA 0.09 0.01 0.41 -0.75 4.39 4.14 2f4fB1 THR 36 HB 0.12 0.13 0.13 -0.04 4.32 4.65 2f4fB1 THR 36 HG23 0.26 -0.03 -0.14 -0.04 1.22 1.28 2f4fB1 LYS 37 H 0.05 0.52 -0.18 -0.55 8.42 8.25 2f4fB1 LYS 37 HA 0.02 0.00 0.39 -0.75 4.32 3.98 2f4fB1 LYS 37 HB2 0.03 0.13 0.12 -0.04 1.87 2.11 2f4fB1 LYS 37 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.71 2f4fB1 LYS 37 HG2 -0.01 -0.09 -0.02 -0.04 1.46 1.30 2f4fB1 LYS 37 HG3 0.02 0.30 0.08 -0.04 1.46 1.83 2f4fB1 LYS 37 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 2f4fB1 LYS 37 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 2f4fB1 LYS 37 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 2f4fB1 LYS 37 HE3 -0.02 -0.13 0.04 -0.04 2.99 2.83 2f4fB1 GLU 38 H 0.00 0.46 -0.18 -0.55 8.60 8.33 2f4fB1 GLU 38 HA 0.00 0.02 0.42 -0.75 4.29 3.98 2f4fB1 GLU 38 HB2 0.04 -0.00 0.10 -0.04 2.09 2.19 2f4fB1 GLU 38 HB3 -0.06 0.12 0.21 -0.04 1.99 2.22 2f4fB1 GLU 38 HG2 -0.08 0.01 -0.34 -0.04 2.34 1.89 2f4fB1 GLU 38 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.26 2f4fB1 VAL 39 H -0.22 0.62 -0.10 -0.55 8.24 7.99 2f4fB1 VAL 39 HA -0.08 0.03 0.45 -0.75 4.13 3.78 2f4fB1 VAL 39 HB -0.06 -0.04 0.03 -0.04 2.12 2.01 2f4fB1 VAL 39 HG13 -0.67 0.05 0.02 -0.04 0.97 0.33 2f4fB1 VAL 39 HG23 -0.02 0.04 0.09 -0.04 0.95 1.01 2f4fB1 LEU 40 H 0.05 0.54 -0.19 -0.55 8.37 8.22 2f4fB1 LEU 40 HA 0.25 0.02 0.46 -0.75 4.35 4.32 2f4fB1 LEU 40 HB2 0.07 0.11 0.13 -0.04 1.64 1.90 2f4fB1 LEU 40 HB3 0.08 -0.07 -0.01 -0.04 1.64 1.60 2f4fB1 LEU 40 HG 0.19 0.17 0.06 -0.04 1.64 2.03 2f4fB1 LEU 40 HD13 0.07 -0.03 -0.10 -0.04 0.93 0.83 2f4fB1 LEU 40 HD23 0.36 -0.02 -0.03 -0.04 0.89 1.16 2f4fB1 LYS 41 H 0.05 0.57 -0.20 -0.55 8.42 8.28 2f4fB1 LYS 41 HA 0.07 -0.00 0.44 -0.75 4.32 4.07 2f4fB1 LYS 41 HB2 0.03 0.16 0.17 -0.04 1.87 2.18 2f4fB1 LYS 41 HB3 0.03 -0.05 0.01 -0.04 1.79 1.74 2f4fB1 LYS 41 HG2 0.02 -0.07 0.02 -0.04 1.46 1.39 2f4fB1 LYS 41 HG3 0.02 0.21 0.07 -0.04 1.46 1.72 2f4fB1 LYS 41 HD2 0.02 -0.00 -0.05 -0.04 1.69 1.61 2f4fB1 LYS 41 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 2f4fB1 LYS 41 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 2f4fB1 LYS 41 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 2f4fB1 SER 42 H 0.03 0.48 -0.19 -0.55 8.46 8.23 2f4fB1 SER 42 HA 0.03 0.02 0.44 -0.75 4.49 4.22 2f4fB1 SER 42 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 2f4fB1 SER 42 HB3 0.01 0.11 0.18 -0.04 3.93 4.19 2f4fB1 ILE 43 H 0.08 0.54 -0.19 -0.55 8.25 8.13 2f4fB1 ILE 43 HA -0.02 0.03 0.45 -0.75 4.18 3.89 2f4fB1 ILE 43 HB 0.15 0.09 0.13 -0.04 1.89 2.22 2f4fB1 ILE 43 HG12 0.04 -0.05 -0.03 -0.04 1.49 1.40 2f4fB1 ILE 43 HG13 0.05 0.15 0.05 -0.04 1.21 1.42 2f4fB1 ILE 43 HG23 -0.42 -0.02 -0.20 -0.04 0.93 0.25 2f4fB1 ILE 43 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.80 2f4fB1 ALA 44 H 0.20 0.52 -0.20 -0.55 8.40 8.37 2f4fB1 ALA 44 HA 0.14 -0.03 0.33 -0.75 4.34 4.02 2f4fB1 ALA 44 HB3 0.20 0.05 0.04 -0.04 1.41 1.66 2f4fB1 GLU 45 H 0.04 0.50 -0.20 -0.55 8.60 8.39 2f4fB1 GLU 45 HA 0.02 0.06 0.41 -0.75 4.29 4.03 2f4fB1 GLU 45 HB2 0.03 0.16 0.18 -0.04 2.09 2.42 2f4fB1 GLU 45 HB3 0.02 0.03 0.01 -0.04 1.99 2.00 2f4fB1 GLU 45 HG2 0.02 0.00 0.07 -0.04 2.34 2.39 2f4fB1 GLU 45 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 2f4fB1 GLU 46 H -0.02 0.39 -0.29 -0.55 8.60 8.14 2f4fB1 GLU 46 HA -0.01 -0.01 0.42 -0.75 4.29 3.94 2f4fB1 GLU 46 HB2 -0.01 0.05 0.15 -0.04 2.09 2.24 2f4fB1 GLU 46 HB3 -0.09 0.17 0.17 -0.04 1.99 2.20 2f4fB1 GLU 46 HG2 -0.03 -0.01 -0.11 -0.04 2.34 2.15 2f4fB1 GLU 46 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 2f4fB1 LEU 47 H -0.15 0.42 -0.28 -0.55 8.37 7.81 2f4fB1 LEU 47 HA -0.10 0.10 0.65 -0.75 4.35 4.25 2f4fB1 LEU 47 HB2 -0.34 0.04 0.05 -0.04 1.64 1.34 2f4fB1 LEU 47 HB3 -0.65 -0.08 0.10 -0.04 1.64 0.97 2f4fB1 LEU 47 HG -0.62 0.14 -0.04 -0.04 1.64 1.08 2f4fB1 LEU 47 HD13 -1.11 -0.04 -0.09 -0.04 0.93 -0.35 2f4fB1 LEU 47 HD23 -0.97 -0.01 -0.09 -0.04 0.89 -0.22 2f4fB1 GLY 48 H -0.00 0.38 -0.43 -0.55 8.43 7.83 2f4fB1 GLY 48 HA2 0.04 0.03 0.30 -0.51 4.01 3.87 2f4fB1 GLY 48 HA3 0.07 -0.02 0.44 -0.51 4.01 3.99 2f4fB1 CYS 49 H 0.03 0.57 -0.06 -0.55 8.50 8.50 2f4fB1 CYS 49 HA 0.10 0.23 0.90 -0.75 4.58 5.05 2f4fB1 CYS 49 HB2 0.14 -0.09 0.00 -0.04 2.97 2.99 2f4fB1 CYS 49 HB3 0.15 -0.02 -0.13 -0.04 2.97 2.93 2f4fB1 GLU 50 H 0.06 0.70 0.30 -0.55 8.60 9.11 2f4fB1 GLU 50 HA 0.03 0.12 0.82 -0.75 4.29 4.51 2f4fB1 GLU 50 HB2 0.02 0.04 -0.01 -0.04 2.09 2.10 2f4fB1 GLU 50 HB3 0.00 -0.02 0.19 -0.04 1.99 2.12 2f4fB1 GLU 50 HG2 -0.03 0.01 -0.37 -0.04 2.34 1.90 2f4fB1 GLU 50 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.27 2f4fB1 ILE 51 H 0.01 0.18 0.09 -0.55 8.25 7.98 2f4fB1 ILE 51 HA -0.03 0.03 0.62 -0.75 4.18 4.04 2f4fB1 ILE 51 HB 0.00 0.01 0.08 -0.04 1.89 1.94 2f4fB1 ILE 51 HG12 -0.02 -0.00 -0.10 -0.04 1.49 1.32 2f4fB1 ILE 51 HG13 0.04 0.02 -0.08 -0.04 1.21 1.15 2f4fB1 ILE 51 HG23 -0.02 0.02 -0.33 -0.04 0.93 0.56 2f4fB1 ILE 51 HD13 0.03 0.01 -0.10 -0.04 0.88 0.77 2f4fB1 ILE 52 H -0.14 0.59 0.50 -0.55 8.25 8.65 2f4fB1 ILE 52 HA -0.08 0.12 0.70 -0.75 4.18 4.17 2f4fB1 ILE 52 HB -0.45 0.00 0.06 -0.04 1.89 1.46 2f4fB1 ILE 52 HG12 -0.22 0.04 -0.06 -0.04 1.49 1.20 2f4fB1 ILE 52 HG13 -0.30 0.03 0.02 -0.04 1.21 0.92 2f4fB1 ILE 52 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2f4fB1 ILE 52 HD13 -0.85 -0.02 -0.17 -0.04 0.88 -0.21 2f4fB1 ALA 53 H 0.00 0.48 0.34 -0.55 8.40 8.67 2f4fB1 ALA 53 HA -0.00 0.14 0.62 -0.75 4.34 4.35 2f4fB1 ALA 53 HB3 0.05 0.01 -0.04 -0.04 1.41 1.39 2f4fB1 LEU 54 H -0.04 0.27 0.14 -0.55 8.37 8.20 2f4fB1 LEU 54 HA -0.08 0.25 1.04 -0.75 4.35 4.81 2f4fB1 LEU 54 HB2 -0.05 0.01 -0.10 -0.04 1.64 1.46 2f4fB1 LEU 54 HB3 -0.04 -0.00 0.07 -0.04 1.64 1.63 2f4fB1 LEU 54 HG -0.07 -0.04 -0.36 -0.04 1.64 1.13 2f4fB1 LEU 54 HD13 -0.13 0.02 -0.07 -0.04 0.93 0.71 2f4fB1 LEU 54 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 2f4fB1 GLU 55 H -0.12 0.65 0.27 -0.55 8.60 8.86 2f4fB1 GLU 55 HA -0.08 0.19 1.00 -0.75 4.29 4.64 2f4fB1 GLU 55 HB2 -0.06 -0.05 0.20 -0.04 2.09 2.13 2f4fB1 GLU 55 HB3 -0.09 0.01 -0.01 -0.04 1.99 1.86 2f4fB1 GLU 55 HG2 -0.04 0.06 -0.06 -0.04 2.34 2.26 2f4fB1 GLU 55 HG3 -0.09 -0.05 -0.27 -0.04 2.34 1.89 2f4fB1 VAL 56 H -0.09 0.24 0.05 -0.55 8.24 7.90 2f4fB1 VAL 56 HA -0.19 0.16 0.97 -0.75 4.13 4.31 2f4fB1 VAL 56 HB -0.03 -0.02 0.15 -0.04 2.12 2.18 2f4fB1 VAL 56 HG13 0.01 0.02 -0.09 -0.04 0.97 0.88 2f4fB1 VAL 56 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.67 2f4fB1 MET 57 H -0.33 0.66 0.25 -0.55 8.47 8.51 2f4fB1 MET 57 HA -0.08 0.18 0.87 -0.75 4.52 4.74 2f4fB1 MET 57 HB2 -0.38 -0.01 0.08 -0.04 2.15 1.81 2f4fB1 MET 57 HB3 -0.03 -0.01 0.13 -0.04 2.03 2.07 2f4fB1 MET 57 HG2 -0.32 -0.04 -0.22 -0.04 2.63 2.01 2f4fB1 MET 57 HG3 -0.04 -0.00 -0.06 -0.04 2.56 2.41 2f4fB1 MET 57 HE3 0.01 0.00 0.04 -0.04 2.10 2.11 2f4fB1 PRO 58 HA 0.01 0.00 0.34 -0.51 4.44 4.29 2f4fB1 PRO 58 HB2 0.02 0.03 0.15 -0.04 2.28 2.44 2f4fB1 PRO 58 HB3 0.01 -0.00 0.16 -0.04 2.02 2.15 2f4fB1 PRO 58 HG2 0.01 0.01 0.11 -0.04 2.03 2.11 2f4fB1 PRO 58 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 2f4fB1 PRO 58 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 2f4fB1 PRO 58 HD3 -0.02 0.14 0.28 -0.04 3.65 4.02 2f4fB1 ASP 59 H 0.07 0.02 -0.21 -0.55 8.40 7.72 2f4fB1 ASP 59 HA 0.08 0.27 1.05 -0.75 4.63 5.28 2f4fB1 ASP 59 HB2 0.07 0.01 0.17 -0.04 2.71 2.92 2f4fB1 ASP 59 HB3 0.06 0.02 0.03 -0.04 2.70 2.78 2f4fB1 HIS 60 H -0.05 0.32 -0.09 -0.55 8.41 8.04 2f4fB1 HIS 60 HA -0.07 0.12 0.54 -0.75 4.63 4.46 2f4fB1 HIS 60 HB2 -0.13 0.04 0.12 -0.04 3.26 3.25 2f4fB1 HIS 60 HB3 -0.06 0.18 -0.21 -0.04 3.20 3.07 2f4fB1 HIS 60 HD2 -0.16 0.10 -0.38 -0.04 6.97 6.48 2f4fB1 HIS 60 HE1 -0.04 -0.01 -0.09 -0.04 7.75 7.56 2f4fB1 ILE 61 H -0.46 0.62 0.41 -0.55 8.25 8.28 2f4fB1 ILE 61 HA -0.49 0.30 1.14 -0.75 4.18 4.38 2f4fB1 ILE 61 HB -2.02 -0.03 0.13 -0.04 1.89 -0.07 2f4fB1 ILE 61 HG12 -0.30 0.01 0.03 -0.04 1.49 1.20 2f4fB1 ILE 61 HG13 -0.36 -0.03 -0.25 -0.04 1.21 0.53 2f4fB1 ILE 61 HG23 -0.89 -0.00 -0.17 -0.04 0.93 -0.18 2f4fB1 ILE 61 HD13 -0.25 -0.01 -0.11 -0.04 0.88 0.47 2f4fB1 HIS 62 H -0.22 0.63 0.31 -0.55 8.41 8.59 2f4fB1 HIS 62 HA -0.09 0.27 1.06 -0.75 4.63 5.12 2f4fB1 HIS 62 HB2 0.08 0.00 -0.04 -0.04 3.26 3.27 2f4fB1 HIS 62 HB3 -0.04 -0.07 0.19 -0.04 3.20 3.23 2f4fB1 HIS 62 HD2 0.13 0.12 -0.20 -0.04 6.97 6.98 2f4fB1 HIS 62 HE1 -0.09 -0.00 -0.08 -0.04 7.75 7.53 2f4fB1 LEU 63 H 0.14 0.84 0.30 -0.55 8.37 9.10 2f4fB1 LEU 63 HA -0.03 0.18 1.06 -0.75 4.35 4.80 2f4fB1 LEU 63 HB2 -0.18 -0.03 -0.01 -0.04 1.64 1.38 2f4fB1 LEU 63 HB3 0.11 0.01 0.18 -0.04 1.64 1.90 2f4fB1 LEU 63 HG 0.01 -0.01 -0.31 -0.04 1.64 1.28 2f4fB1 LEU 63 HD13 -0.15 0.02 -0.07 -0.04 0.93 0.69 2f4fB1 LEU 63 HD23 -0.83 -0.01 -0.09 -0.04 0.89 -0.08 2f4fB1 PHE 64 H 0.08 0.83 0.39 -0.55 8.34 9.09 2f4fB1 PHE 64 HA -0.04 0.29 1.06 -0.75 4.62 5.18 2f4fB1 PHE 64 HB2 -0.17 -0.02 0.01 -0.04 3.15 2.93 2f4fB1 PHE 64 HB3 -0.13 -0.11 0.26 -0.04 3.06 3.05 2f4fB1 PHE 64 HD2 -0.26 0.11 -0.13 -0.04 7.28 6.96 2f4fB1 PHE 64 HE2 -0.25 -0.00 -0.20 -0.04 7.38 6.88 2f4fB1 PHE 64 HZ -0.13 -0.03 -0.14 -0.04 7.32 6.99 2f4fB1 VAL 65 H 0.06 0.68 0.35 -0.55 8.24 8.78 2f4fB1 VAL 65 HA -0.16 0.09 1.13 -0.75 4.13 4.44 2f4fB1 VAL 65 HB 0.01 -0.05 -0.31 -0.04 2.12 1.73 2f4fB1 VAL 65 HG13 0.32 0.01 -0.13 -0.04 0.97 1.14 2f4fB1 VAL 65 HG23 0.12 0.04 -0.42 -0.04 0.95 0.64 2f4fB1 ASN 66 H -0.06 0.77 0.34 -0.55 8.53 9.03 2f4fB1 ASN 66 HA -0.04 0.27 0.95 -0.75 4.76 5.19 2f4fB1 ASN 66 HB2 -0.13 -0.05 0.06 -0.04 2.88 2.71 2f4fB1 ASN 66 HB3 -0.04 0.02 0.25 -0.04 2.79 2.98 2f4fB1 ASN 66 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.96 2f4fB1 ASN 66 HD22 -0.07 -0.06 -0.09 -0.04 7.74 7.47 2f4fB1 CYS 67 H 0.18 0.64 0.34 -0.55 8.50 9.12 2f4fB1 CYS 67 HA 0.18 0.24 1.04 -0.75 4.58 5.28 2f4fB1 CYS 67 HB2 0.39 0.02 -0.09 -0.04 2.97 3.25 2f4fB1 CYS 67 HB3 0.25 0.05 0.01 -0.04 2.97 3.24 2f4fB1 PRO 68 HA -0.38 0.09 0.43 -0.51 4.44 4.06 2f4fB1 PRO 68 HB2 -0.13 -0.10 0.04 -0.04 2.28 2.04 2f4fB1 PRO 68 HB3 -0.16 -0.00 0.09 -0.04 2.02 1.91 2f4fB1 PRO 68 HG2 0.17 0.17 0.10 -0.04 2.03 2.43 2f4fB1 PRO 68 HG3 0.11 0.09 0.08 -0.04 2.03 2.26 2f4fB1 PRO 68 HD2 0.38 0.07 0.12 -0.04 3.68 4.21 2f4fB1 PRO 68 HD3 0.18 0.24 0.11 -0.04 3.65 4.13 2f4fB1 PRO 69 HA -0.04 0.18 0.46 -0.51 4.44 4.52 2f4fB1 PRO 69 HB2 -0.12 0.03 0.02 -0.04 2.28 2.17 2f4fB1 PRO 69 HB3 -0.16 0.01 0.06 -0.04 2.02 1.89 2f4fB1 PRO 69 HG2 -0.31 0.02 -0.05 -0.04 2.03 1.65 2f4fB1 PRO 69 HG3 -0.42 0.02 -0.06 -0.04 2.03 1.53 2f4fB1 PRO 69 HD2 -0.91 0.09 0.15 -0.04 3.68 2.97 2f4fB1 PRO 69 HD3 -1.69 0.15 0.10 -0.04 3.65 2.17 2f4fB1 ARG 70 H -0.31 0.09 -0.43 -0.55 8.46 7.26 2f4fB1 ARG 70 HA -0.20 0.10 0.44 -0.75 4.34 3.92 2f4fB1 ARG 70 HB2 -0.36 -0.00 0.08 -0.04 1.90 1.58 2f4fB1 ARG 70 HB3 -0.29 -0.04 0.03 -0.04 1.80 1.46 2f4fB1 ARG 70 HG2 -0.64 -0.04 -0.08 -0.04 1.67 0.88 2f4fB1 ARG 70 HG3 -1.41 0.04 -0.26 -0.04 1.67 -0.00 2f4fB1 ARG 70 HD2 -0.40 -0.02 -0.04 -0.04 3.22 2.73 2f4fB1 ARG 70 HD3 -0.29 -0.04 -0.02 -0.04 3.22 2.83 2f4fB1 TYR 71 H -0.08 0.31 -0.46 -0.55 8.29 7.51 2f4fB1 TYR 71 HA -0.18 0.12 0.88 -0.75 4.56 4.63 2f4fB1 TYR 71 HB2 0.00 0.11 -0.03 -0.04 3.06 3.10 2f4fB1 TYR 71 HB3 0.03 -0.05 -0.13 -0.04 2.98 2.79 2f4fB1 TYR 71 HD2 -0.19 0.03 -0.05 -0.04 7.15 6.90 2f4fB1 TYR 71 HE2 -0.09 0.15 0.01 -0.04 6.85 6.88 2f4fB1 ALA 72 H 0.07 0.10 0.14 -0.55 8.40 8.16 2f4fB1 ALA 72 HA 0.05 0.25 0.58 -0.75 4.34 4.46 2f4fB1 ALA 72 HB3 0.07 -0.01 0.11 -0.04 1.41 1.54 2f4fB1 PRO 73 HA 0.02 0.12 0.37 -0.51 4.44 4.43 2f4fB1 PRO 73 HB2 0.10 0.00 0.05 -0.04 2.28 2.39 2f4fB1 PRO 73 HB3 -0.05 0.05 0.03 -0.04 2.02 2.02 2f4fB1 PRO 73 HG2 0.06 0.06 0.06 -0.04 2.03 2.16 2f4fB1 PRO 73 HG3 -0.34 0.11 0.03 -0.04 2.03 1.79 2f4fB1 PRO 73 HD2 0.05 0.07 0.21 -0.04 3.68 3.97 2f4fB1 PRO 73 HD3 0.03 0.28 0.23 -0.04 3.65 4.15 2f4fB1 SER 74 H 0.12 0.15 -0.20 -0.55 8.46 7.98 2f4fB1 SER 74 HA 0.08 0.10 0.40 -0.75 4.49 4.31 2f4fB1 SER 74 HB2 0.12 -0.02 0.03 -0.04 3.95 4.04 2f4fB1 SER 74 HB3 0.12 0.06 -0.02 -0.04 3.93 4.05 2f4fB1 TYR 75 H 0.17 0.07 -0.29 -0.55 8.29 7.69 2f4fB1 TYR 75 HA -0.02 0.07 0.38 -0.75 4.56 4.24 2f4fB1 TYR 75 HB2 0.03 -0.03 0.11 -0.04 3.06 3.13 2f4fB1 TYR 75 HB3 0.03 0.09 0.13 -0.04 2.98 3.20 2f4fB1 TYR 75 HD2 -0.03 0.00 -0.13 -0.04 7.15 6.95 2f4fB1 TYR 75 HE2 -0.06 0.03 -0.05 -0.04 6.85 6.73 2f4fB1 LEU 76 H 0.06 0.53 -0.22 -0.55 8.37 8.19 2f4fB1 LEU 76 HA -0.28 0.05 0.37 -0.75 4.35 3.74 2f4fB1 LEU 76 HB2 -0.02 0.08 0.06 -0.04 1.64 1.71 2f4fB1 LEU 76 HB3 -0.17 -0.02 -0.11 -0.04 1.64 1.30 2f4fB1 LEU 76 HG 0.04 -0.02 -0.15 -0.04 1.64 1.47 2f4fB1 LEU 76 HD13 0.09 0.01 -0.23 -0.04 0.93 0.75 2f4fB1 LEU 76 HD23 -0.37 0.01 -0.09 -0.04 0.89 0.39 2f4fB1 ALA 77 H -0.32 0.63 -0.09 -0.55 8.40 8.07 2f4fB1 ALA 77 HA -0.74 0.01 0.35 -0.75 4.34 3.21 2f4fB1 ALA 77 HB3 -0.92 0.02 0.04 -0.04 1.41 0.50 2f4fB1 ASN 78 H -0.34 0.60 -0.19 -0.55 8.53 8.06 2f4fB1 ASN 78 HA -0.32 -0.00 0.40 -0.75 4.76 4.09 2f4fB1 ASN 78 HB2 -0.22 0.13 0.12 -0.04 2.88 2.86 2f4fB1 ASN 78 HB3 -0.19 -0.05 0.04 -0.04 2.79 2.55 2f4fB1 ASN 78 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.94 2f4fB1 ASN 78 HD22 -0.05 0.02 -0.07 -0.04 7.74 7.60 2f4fB1 TYR 79 H -0.29 0.44 -0.35 -0.55 8.29 7.53 2f4fB1 TYR 79 HA -0.36 0.01 0.43 -0.75 4.56 3.89 2f4fB1 TYR 79 HB2 -0.67 0.23 0.14 -0.04 3.06 2.72 2f4fB1 TYR 79 HB3 -0.64 0.04 0.08 -0.04 2.98 2.41 2f4fB1 TYR 79 HD2 -0.62 -0.01 -0.13 -0.04 7.15 6.35 2f4fB1 TYR 79 HE2 -0.12 -0.01 -0.04 -0.04 6.85 6.64 2f4fB1 PHE 80 H -0.23 0.66 -0.02 -0.55 8.34 8.21 2f4fB1 PHE 80 HA -0.07 0.02 0.38 -0.75 4.62 4.20 2f4fB1 PHE 80 HB2 -0.49 0.11 0.13 -0.04 3.15 2.87 2f4fB1 PHE 80 HB3 -0.16 -0.05 -0.07 -0.04 3.06 2.73 2f4fB1 PHE 80 HD2 -0.26 0.03 -0.08 -0.04 7.28 6.93 2f4fB1 PHE 80 HE2 -0.11 0.04 -0.08 -0.04 7.38 7.19 2f4fB1 PHE 80 HZ -0.07 -0.01 -0.12 -0.04 7.32 7.08 2f4fB1 LYS 81 H -0.49 0.71 -0.09 -0.55 8.42 8.00 2f4fB1 LYS 81 HA -0.58 0.02 0.43 -0.75 4.32 3.43 2f4fB1 LYS 81 HB2 -0.56 0.08 0.09 -0.04 1.87 1.43 2f4fB1 LYS 81 HB3 -0.53 -0.04 -0.06 -0.04 1.79 1.11 2f4fB1 LYS 81 HG2 -3.22 -0.06 -0.05 -0.04 1.46 -1.91 2f4fB1 LYS 81 HG3 -1.86 0.05 0.00 -0.04 1.46 -0.39 2f4fB1 LYS 81 HD2 -0.99 -0.04 -0.08 -0.04 1.69 0.53 2f4fB1 LYS 81 HD3 -0.64 -0.01 -0.17 -0.04 1.68 0.82 2f4fB1 LYS 81 HE2 -0.38 -0.04 -0.07 -0.04 2.99 2.45 2f4fB1 LYS 81 HE3 -0.93 -0.09 -0.03 -0.04 2.99 1.91 2f4fB1 GLY 82 H -0.21 0.59 -0.09 -0.55 8.43 8.17 2f4fB1 GLY 82 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.85 2f4fB1 GLY 82 HA3 -0.14 0.15 0.35 -0.51 4.01 3.86 2f4fB1 LYS 83 H -0.17 0.64 -0.09 -0.55 8.42 8.25 2f4fB1 LYS 83 HA -0.10 0.03 0.52 -0.75 4.32 4.02 2f4fB1 LYS 83 HB2 -0.35 0.01 0.13 -0.04 1.87 1.61 2f4fB1 LYS 83 HB3 -0.09 0.11 0.09 -0.04 1.79 1.85 2f4fB1 LYS 83 HG2 -0.02 -0.02 -0.12 -0.04 1.46 1.26 2f4fB1 LYS 83 HG3 -0.08 -0.06 0.07 -0.04 1.46 1.35 2f4fB1 LYS 83 HD2 -0.25 -0.01 -0.00 -0.04 1.69 1.39 2f4fB1 LYS 83 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 2f4fB1 LYS 83 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 2f4fB1 LYS 83 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2f4fB1 SER 84 H 0.10 0.48 -0.23 -0.55 8.46 8.26 2f4fB1 SER 84 HA 0.13 0.01 0.41 -0.75 4.49 4.28 2f4fB1 SER 84 HB2 0.37 -0.10 0.03 -0.04 3.95 4.21 2f4fB1 SER 84 HB3 0.26 0.06 0.10 -0.04 3.93 4.32 2f4fB1 ALA 85 H 0.30 0.61 -0.18 -0.55 8.40 8.58 2f4fB1 ALA 85 HA -0.11 -0.03 0.39 -0.75 4.34 3.84 2f4fB1 ALA 85 HB3 -0.07 0.01 0.13 -0.04 1.41 1.44 2f4fB1 ARG 86 H 0.02 0.46 -0.20 -0.55 8.46 8.19 2f4fB1 ARG 86 HA -0.01 0.00 0.42 -0.75 4.34 3.99 2f4fB1 ARG 86 HB2 -0.03 0.01 0.13 -0.04 1.90 1.98 2f4fB1 ARG 86 HB3 -0.02 0.14 0.19 -0.04 1.80 2.07 2f4fB1 ARG 86 HG2 -0.01 -0.04 -0.06 -0.04 1.67 1.52 2f4fB1 ARG 86 HG3 -0.03 -0.03 0.01 -0.04 1.67 1.58 2f4fB1 ARG 86 HD2 -0.00 0.07 -0.09 -0.04 3.22 3.15 2f4fB1 ARG 86 HD3 -0.01 -0.03 -0.12 -0.04 3.22 3.02 2f4fB1 LEU 87 H 0.05 0.48 -0.18 -0.55 8.37 8.17 2f4fB1 LEU 87 HA 0.07 0.04 0.43 -0.75 4.35 4.14 2f4fB1 LEU 87 HB2 0.09 0.09 0.16 -0.04 1.64 1.94 2f4fB1 LEU 87 HB3 0.19 -0.05 0.00 -0.04 1.64 1.74 2f4fB1 LEU 87 HG 0.03 0.14 0.08 -0.04 1.64 1.84 2f4fB1 LEU 87 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 2f4fB1 LEU 87 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.87 2f4fB1 ILE 88 H 0.14 0.69 -0.02 -0.55 8.25 8.51 2f4fB1 ILE 88 HA 0.42 0.01 0.43 -0.75 4.18 4.29 2f4fB1 ILE 88 HB 0.04 0.03 0.14 -0.04 1.89 2.06 2f4fB1 ILE 88 HG12 0.34 -0.06 -0.05 -0.04 1.49 1.68 2f4fB1 ILE 88 HG13 0.19 0.16 0.09 -0.04 1.21 1.60 2f4fB1 ILE 88 HG23 0.20 -0.02 -0.10 -0.04 0.93 0.97 2f4fB1 ILE 88 HD13 0.26 -0.03 -0.10 -0.04 0.88 0.97 2f4fB1 LEU 89 H 0.02 0.67 -0.04 -0.55 8.37 8.47 2f4fB1 LEU 89 HA 0.03 -0.01 0.48 -0.75 4.35 4.11 2f4fB1 LEU 89 HB2 -0.02 0.14 0.14 -0.04 1.64 1.86 2f4fB1 LEU 89 HB3 -0.02 -0.04 0.08 -0.04 1.64 1.62 2f4fB1 LEU 89 HG -0.11 0.07 0.15 -0.04 1.64 1.71 2f4fB1 LEU 89 HD13 -0.08 -0.03 0.04 -0.04 0.93 0.81 2f4fB1 LEU 89 HD23 -0.07 -0.05 0.07 -0.04 0.89 0.80 2f4fB1 LYS 90 H 0.01 0.40 -0.30 -0.55 8.42 7.98 2f4fB1 LYS 90 HA -0.03 0.01 0.41 -0.75 4.32 3.95 2f4fB1 LYS 90 HB2 -0.01 0.01 0.13 -0.04 1.87 1.95 2f4fB1 LYS 90 HB3 -0.01 0.09 0.16 -0.04 1.79 1.99 2f4fB1 LYS 90 HG2 -0.06 0.01 -0.20 -0.04 1.46 1.17 2f4fB1 LYS 90 HG3 -0.04 -0.05 0.05 -0.04 1.46 1.38 2f4fB1 LYS 90 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 2f4fB1 LYS 90 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 2f4fB1 LYS 90 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2f4fB1 LYS 90 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2f4fB1 LYS 91 H -0.10 0.33 -0.31 -0.55 8.42 7.79 2f4fB1 LYS 91 HA -0.34 0.06 0.57 -0.75 4.32 3.86 2f4fB1 LYS 91 HB2 -0.57 -0.01 0.09 -0.04 1.87 1.34 2f4fB1 LYS 91 HB3 -0.64 0.06 0.16 -0.04 1.79 1.34 2f4fB1 LYS 91 HG2 -2.44 -0.06 -0.13 -0.04 1.46 -1.21 2f4fB1 LYS 91 HG3 -0.98 -0.01 0.03 -0.04 1.46 0.46 2f4fB1 LYS 91 HD2 -0.79 0.01 0.01 -0.04 1.69 0.88 2f4fB1 LYS 91 HD3 -2.17 -0.03 -0.01 -0.04 1.68 -0.57 2f4fB1 LYS 91 HE2 -0.64 -0.04 -0.02 -0.04 2.99 2.26 2f4fB1 LYS 91 HE3 -0.44 0.00 0.01 -0.04 2.99 2.53 2f4fB1 PHE 92 H -0.05 0.50 -0.07 -0.55 8.34 8.17 2f4fB1 PHE 92 HA -0.06 0.21 1.02 -0.75 4.62 5.04 2f4fB1 PHE 92 HB2 -0.03 0.02 0.17 -0.04 3.15 3.27 2f4fB1 PHE 92 HB3 -0.03 -0.09 0.02 -0.04 3.06 2.91 2f4fB1 PHE 92 HD2 -0.02 0.07 0.02 -0.04 7.28 7.32 2f4fB1 PHE 92 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 2f4fB1 PHE 92 HZ -0.05 0.02 -0.14 -0.04 7.32 7.11 2f4fB1 PRO 93 HA 0.01 0.15 0.34 -0.51 4.44 4.43 2f4fB1 PRO 93 HB2 0.02 -0.05 0.04 -0.04 2.28 2.25 2f4fB1 PRO 93 HB3 -0.00 0.04 0.04 -0.04 2.02 2.05 2f4fB1 PRO 93 HG2 -0.01 -0.00 0.07 -0.04 2.03 2.04 2f4fB1 PRO 93 HG3 -0.03 0.12 0.02 -0.04 2.03 2.10 2f4fB1 PRO 93 HD2 0.05 -0.01 0.21 -0.04 3.68 3.88 2f4fB1 PRO 93 HD3 -0.06 0.51 0.08 -0.04 3.65 4.13 2f4fB1 GLN 94 H 0.06 0.08 -0.19 -0.55 8.47 7.88 2f4fB1 GLN 94 HA 0.02 0.07 0.30 -0.75 4.36 4.00 2f4fB1 GLN 94 HB2 0.01 0.01 0.13 -0.04 2.15 2.26 2f4fB1 GLN 94 HB3 0.02 -0.03 0.09 -0.04 2.02 2.06 2f4fB1 GLN 94 HG2 0.07 -0.05 -0.11 -0.04 2.40 2.27 2f4fB1 GLN 94 HG3 -0.00 0.02 -0.17 -0.04 2.39 2.19 2f4fB1 GLN 94 HE21 -0.03 -0.03 0.00 -0.04 6.97 6.87 2f4fB1 GLN 94 HE22 -0.05 0.02 -0.02 -0.04 7.69 7.60 2f4fB1 LEU 95 H 0.05 0.33 -0.97 -0.55 8.37 7.23 2f4fB1 LEU 95 HA -0.00 0.06 0.69 -0.75 4.35 4.34 2f4fB1 LEU 95 HB2 0.04 0.22 0.21 -0.04 1.64 2.07 2f4fB1 LEU 95 HB3 -0.02 -0.10 0.09 -0.04 1.64 1.56 2f4fB1 LEU 95 HG 0.02 -0.05 -0.18 -0.04 1.64 1.39 2f4fB1 LEU 95 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 2f4fB1 LEU 95 HD23 -0.04 0.03 -0.08 -0.04 0.89 0.76 2f4fB1 ASN 96 H -0.01 0.08 0.15 -0.55 8.53 8.20 2f4fB1 ASN 96 HA -0.02 -0.03 0.38 -0.75 4.76 4.34 2f4fB1 ASN 96 HB2 0.00 0.12 -0.20 -0.04 2.88 2.76 2f4fB1 ASN 96 HB3 -0.00 0.01 0.00 -0.04 2.79 2.76 2f4fB1 ASN 96 HD21 -0.02 -0.06 -0.08 -0.04 7.03 6.84 2f4fB1 ASN 96 HD22 -0.01 -0.03 -0.04 -0.04 7.74 7.62 2f4fB1 LYS 97 H -0.01 -0.02 -0.49 -0.55 8.42 7.35 2f4fB1 LYS 97 HA -0.00 0.19 0.83 -0.75 4.32 4.59 2f4fB1 LYS 97 HB2 0.00 -0.08 0.08 -0.04 1.87 1.84 2f4fB1 LYS 97 HB3 0.01 -0.09 0.21 -0.04 1.79 1.88 2f4fB1 LYS 97 HG2 0.00 -0.04 -0.04 -0.04 1.46 1.34 2f4fB1 LYS 97 HG3 0.00 0.61 0.06 -0.04 1.46 2.09 2f4fB1 LYS 97 HD2 0.01 -0.07 0.03 -0.04 1.69 1.62 2f4fB1 LYS 97 HD3 0.00 -0.09 0.03 -0.04 1.68 1.59 2f4fB1 LYS 97 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 2f4fB1 LYS 97 HE3 0.00 0.19 0.01 -0.04 2.99 3.16 2f4fB1 GLY 98 H -0.01 0.22 -0.20 -0.55 8.43 7.89 2f4fB1 GLY 98 HA2 0.00 0.02 0.39 -0.51 4.01 3.91 2f4fB1 GLY 98 HA3 0.01 0.12 -0.06 -0.51 4.01 3.57 2f4fB1 LYS 99 H 0.01 0.13 0.05 -0.55 8.42 8.05 2f4fB1 LYS 99 HA -0.05 0.06 0.52 -0.75 4.32 4.10 2f4fB1 LYS 99 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 2f4fB1 LYS 99 HB3 0.01 0.09 0.06 -0.04 1.79 1.91 2f4fB1 LYS 99 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 2f4fB1 LYS 99 HG3 0.02 0.02 0.01 -0.04 1.46 1.48 2f4fB1 LYS 99 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 2f4fB1 LYS 99 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.58 2f4fB1 LYS 99 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 2f4fB1 LYS 99 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2f4fB1 LEU 100 H -0.20 0.10 0.20 -0.55 8.37 7.92 2f4fB1 LEU 100 HA -0.24 0.10 0.60 -0.75 4.35 4.06 2f4fB1 LEU 100 HB2 -0.40 0.04 0.12 -0.04 1.64 1.37 2f4fB1 LEU 100 HB3 -0.89 -0.03 0.16 -0.04 1.64 0.84 2f4fB1 LEU 100 HG -1.74 -0.01 -0.23 -0.04 1.64 -0.38 2f4fB1 LEU 100 HD13 -0.32 -0.01 0.02 -0.04 0.93 0.59 2f4fB1 LEU 100 HD23 -0.73 0.00 -0.05 -0.04 0.89 0.07 2f4fB1 TRP 101 H -0.15 0.03 0.08 -0.55 7.97 7.38 2f4fB1 TRP 101 HA 0.10 0.18 1.00 -0.75 4.62 5.14 2f4fB1 TRP 101 HB2 -0.05 0.06 -0.01 -0.04 3.23 3.19 2f4fB1 TRP 101 HB3 0.06 0.08 0.14 -0.04 3.23 3.47 2f4fB1 TRP 101 HD1 -0.14 0.01 -0.07 -0.04 7.22 6.98 2f4fB1 TRP 101 HE1 0.00 0.13 0.10 -0.04 10.20 10.40 2f4fB1 TRP 101 HE3 0.32 0.12 -0.28 -0.04 7.59 7.71 2f4fB1 TRP 101 HZ2 0.29 0.00 -0.12 -0.04 7.44 7.57 2f4fB1 TRP 101 HZ3 0.18 0.02 -0.18 -0.04 7.13 7.11 2f4fB1 TRP 101 HH2 0.21 -0.00 -0.12 -0.04 7.19 7.24 2f4fB1 THR 102 H 0.34 0.31 0.17 -0.55 8.28 8.54 2f4fB1 THR 102 HA 0.08 0.12 0.61 -0.75 4.39 4.44 2f4fB1 THR 102 HB 0.07 -0.07 0.15 -0.04 4.32 4.43 2f4fB1 THR 102 HG23 0.06 0.05 -0.11 -0.04 1.22 1.17 2f4fB1 ARG 103 H 0.08 0.13 0.12 -0.55 8.46 8.23 2f4fB1 ARG 103 HA 0.08 0.22 0.69 -0.75 4.34 4.58 2f4fB1 ARG 103 HB2 0.05 -0.00 0.05 -0.04 1.90 1.97 2f4fB1 ARG 103 HB3 0.05 -0.01 0.06 -0.04 1.80 1.87 2f4fB1 ARG 103 HG2 0.05 -0.01 0.14 -0.04 1.67 1.81 2f4fB1 ARG 103 HG3 0.05 0.03 0.10 -0.04 1.67 1.80 2f4fB1 ARG 103 HD2 0.03 -0.00 0.02 -0.04 3.22 3.23 2f4fB1 ARG 103 HD3 0.03 0.00 0.01 -0.04 3.22 3.22 2f4fB1 SER 104 H 0.11 0.00 -0.29 -0.55 8.46 7.74 2f4fB1 SER 104 HA 0.05 0.21 0.91 -0.75 4.49 4.91 2f4fB1 SER 104 HB2 0.04 -0.01 0.00 -0.04 3.95 3.95 2f4fB1 SER 104 HB3 0.09 -0.04 0.03 -0.04 3.93 3.97 2f4fB1 TYR 105 H -0.13 0.32 0.24 -0.55 8.29 8.16 2f4fB1 TYR 105 HA 0.23 0.17 0.66 -0.75 4.56 4.87 2f4fB1 TYR 105 HB2 0.24 0.04 0.09 -0.04 3.06 3.39 2f4fB1 TYR 105 HB3 0.00 0.08 -0.22 -0.04 2.98 2.81 2f4fB1 TYR 105 HD2 0.13 0.08 -0.35 -0.04 7.15 6.97 2f4fB1 TYR 105 HE2 0.08 -0.01 -0.12 -0.04 6.85 6.76 2f4fB1 PHE 106 H 0.53 0.75 0.42 -0.55 8.34 9.48 2f4fB1 PHE 106 HA 0.01 0.13 0.92 -0.75 4.62 4.92 2f4fB1 PHE 106 HB2 0.03 0.00 0.00 -0.04 3.15 3.14 2f4fB1 PHE 106 HB3 0.09 0.00 0.17 -0.04 3.06 3.28 2f4fB1 PHE 106 HD2 0.01 -0.03 -0.25 -0.04 7.28 6.97 2f4fB1 PHE 106 HE2 -0.05 -0.02 -0.11 -0.04 7.38 7.16 2f4fB1 PHE 106 HZ -0.08 -0.01 -0.07 -0.04 7.32 7.12 2f4fB1 VAL 107 H -0.44 0.25 0.21 -0.55 8.24 7.72 2f4fB1 VAL 107 HA 0.00 0.51 1.03 -0.75 4.13 4.92 2f4fB1 VAL 107 HB 0.34 0.00 -0.09 -0.04 2.12 2.33 2f4fB1 VAL 107 HG13 0.05 -0.02 -0.01 -0.04 0.97 0.95 2f4fB1 VAL 107 HG23 -0.37 -0.01 -0.07 -0.04 0.95 0.46 2f4fB1 ALA 108 H 0.02 0.48 0.32 -0.55 8.40 8.67 2f4fB1 ALA 108 HA -0.08 0.10 0.82 -0.75 4.34 4.42 2f4fB1 ALA 108 HB3 0.07 0.02 0.03 -0.04 1.41 1.48 2f4fB1 THR 109 H 0.05 0.10 0.18 -0.55 8.28 8.06 2f4fB1 THR 109 HA -0.01 0.23 0.73 -0.75 4.39 4.59 2f4fB1 THR 109 HB -0.04 0.06 0.10 -0.04 4.32 4.39 2f4fB1 THR 109 HG23 0.07 0.00 0.08 -0.04 1.22 1.32 2f4fB1 ALA 110 H -0.06 0.54 0.35 -0.55 8.40 8.68 2f4fB1 ALA 110 HA 0.09 0.13 0.82 -0.75 4.34 4.63 2f4fB1 ALA 110 HB3 0.22 -0.01 -0.12 -0.04 1.41 1.47 2f4fB1 GLY 111 H 0.06 0.20 0.12 -0.55 8.43 8.26 2f4fB1 GLY 111 HA2 0.03 0.01 0.31 -0.51 4.01 3.85 2f4fB1 GLY 111 HA3 0.00 0.18 0.69 -0.51 4.01 4.37 2f4fB1 ASN 112 H 0.01 0.18 -0.02 -0.55 8.53 8.16 2f4fB1 ASN 112 HA 0.01 0.18 0.73 -0.75 4.76 4.93 2f4fB1 ASN 112 HB2 0.02 -0.02 0.11 -0.04 2.88 2.95 2f4fB1 ASN 112 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 2f4fB1 ASN 112 HD21 0.02 -0.01 0.00 -0.04 7.03 7.00 2f4fB1 ASN 112 HD22 0.01 -0.01 0.07 -0.04 7.74 7.78 2f4fB1 VAL 113 H 0.00 0.18 -0.02 -0.55 8.24 7.85 2f4fB1 VAL 113 HA -0.00 0.01 0.45 -0.75 4.13 3.84 2f4fB1 VAL 113 HB 0.00 0.01 0.04 -0.04 2.12 2.13 2f4fB1 VAL 113 HG13 -0.01 0.03 -0.04 -0.04 0.97 0.92 2f4fB1 VAL 113 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 2f4fB1 SER 114 H 0.01 0.10 0.26 -0.55 8.46 8.27 2f4fB1 SER 114 HA 0.01 0.21 0.65 -0.75 4.49 4.61 2f4fB1 SER 114 HB2 0.01 -0.01 0.17 -0.04 3.95 4.08 2f4fB1 SER 114 HB3 0.01 0.18 0.17 -0.04 3.93 4.25 2f4fB1 SER 115 H 0.01 0.24 0.20 -0.55 8.46 8.37 2f4fB1 SER 115 HA 0.02 0.13 0.44 -0.75 4.49 4.33 2f4fB1 SER 115 HB2 0.02 0.04 0.11 -0.04 3.95 4.08 2f4fB1 SER 115 HB3 0.02 0.08 0.14 -0.04 3.93 4.13 2f4fB1 GLU 116 H 0.02 0.07 -0.25 -0.55 8.60 7.89 2f4fB1 GLU 116 HA 0.03 0.13 0.45 -0.75 4.29 4.13 2f4fB1 GLU 116 HB2 0.02 -0.01 0.04 -0.04 2.09 2.09 2f4fB1 GLU 116 HB3 0.02 0.08 0.03 -0.04 1.99 2.07 2f4fB1 GLU 116 HG2 0.01 0.08 0.03 -0.04 2.34 2.42 2f4fB1 GLU 116 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 2f4fB1 VAL 117 H 0.02 0.11 -0.21 -0.55 8.24 7.61 2f4fB1 VAL 117 HA 0.04 0.10 0.45 -0.75 4.13 3.96 2f4fB1 VAL 117 HB 0.01 0.07 0.17 -0.04 2.12 2.33 2f4fB1 VAL 117 HG13 0.01 0.02 -0.14 -0.04 0.97 0.81 2f4fB1 VAL 117 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 2f4fB1 ILE 118 H 0.04 0.29 -0.24 -0.55 8.25 7.79 2f4fB1 ILE 118 HA 0.08 0.08 0.45 -0.75 4.18 4.04 2f4fB1 ILE 118 HB 0.05 0.06 0.13 -0.04 1.89 2.09 2f4fB1 ILE 118 HG12 0.02 -0.02 -0.03 -0.04 1.49 1.43 2f4fB1 ILE 118 HG13 0.02 0.01 -0.05 -0.04 1.21 1.15 2f4fB1 ILE 118 HG23 0.08 0.00 -0.12 -0.04 0.93 0.85 2f4fB1 ILE 118 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 2f4fB1 LYS 119 H 0.06 0.58 -0.06 -0.55 8.42 8.43 2f4fB1 LYS 119 HA 0.08 0.02 0.40 -0.75 4.32 4.06 2f4fB1 LYS 119 HB2 0.04 0.15 0.26 -0.04 1.87 2.28 2f4fB1 LYS 119 HB3 0.04 0.02 -0.01 -0.04 1.79 1.80 2f4fB1 LYS 119 HG2 0.03 -0.00 0.02 -0.04 1.46 1.47 2f4fB1 LYS 119 HG3 0.04 -0.02 0.08 -0.04 1.46 1.52 2f4fB1 LYS 119 HD2 0.03 0.08 -0.02 -0.04 1.69 1.74 2f4fB1 LYS 119 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 2f4fB1 LYS 119 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2f4fB1 LYS 119 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 2f4fB1 LYS 120 H 0.06 0.53 -0.25 -0.55 8.42 8.21 2f4fB1 LYS 120 HA 0.05 0.01 0.44 -0.75 4.32 4.06 2f4fB1 LYS 120 HB2 0.04 -0.03 0.09 -0.04 1.87 1.93 2f4fB1 LYS 120 HB3 0.06 0.13 0.19 -0.04 1.79 2.13 2f4fB1 LYS 120 HG2 0.07 0.05 -0.26 -0.04 1.46 1.28 2f4fB1 LYS 120 HG3 0.04 -0.05 -0.07 -0.04 1.46 1.34 2f4fB1 LYS 120 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.64 2f4fB1 LYS 120 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 2f4fB1 LYS 120 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 2f4fB1 LYS 120 HE3 0.05 0.02 -0.06 -0.04 2.99 2.96 2f4fB1 TYR 121 H 0.18 0.45 -0.19 -0.55 8.29 8.19 2f4fB1 TYR 121 HA 0.02 0.03 0.44 -0.75 4.56 4.29 2f4fB1 TYR 121 HB2 0.01 0.01 0.13 -0.04 3.06 3.17 2f4fB1 TYR 121 HB3 0.02 0.12 0.20 -0.04 2.98 3.28 2f4fB1 TYR 121 HD2 0.01 0.01 -0.06 -0.04 7.15 7.08 2f4fB1 TYR 121 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.77 2f4fB1 ILE 122 H 0.15 0.50 -0.16 -0.55 8.25 8.19 2f4fB1 ILE 122 HA -0.03 0.02 0.42 -0.75 4.18 3.84 2f4fB1 ILE 122 HB 0.13 0.14 0.18 -0.04 1.89 2.29 2f4fB1 ILE 122 HG12 0.20 -0.03 0.03 -0.04 1.49 1.64 2f4fB1 ILE 122 HG13 0.22 0.14 0.08 -0.04 1.21 1.62 2f4fB1 ILE 122 HG23 0.29 -0.02 -0.08 -0.04 0.93 1.09 2f4fB1 ILE 122 HD13 0.12 -0.03 -0.05 -0.04 0.88 0.89 2f4fB1 GLU 123 H 0.07 0.55 -0.05 -0.55 8.60 8.62 2f4fB1 GLU 123 HA 0.14 0.00 0.39 -0.75 4.29 4.07 2f4fB1 GLU 123 HB2 0.04 0.09 0.15 -0.04 2.09 2.33 2f4fB1 GLU 123 HB3 0.04 -0.04 0.03 -0.04 1.99 1.98 2f4fB1 GLU 123 HG2 0.04 -0.05 0.04 -0.04 2.34 2.32 2f4fB1 GLU 123 HG3 0.05 0.27 0.10 -0.04 2.34 2.73 2f4fB1 GLU 124 H -0.03 0.55 -0.24 -0.55 8.60 8.33 2f4fB1 GLU 124 HA -0.01 0.01 0.46 -0.75 4.29 3.99 2f4fB1 GLU 124 HB2 -0.14 0.11 0.16 -0.04 2.09 2.18 2f4fB1 GLU 124 HB3 -0.06 -0.05 0.03 -0.04 1.99 1.88 2f4fB1 GLU 124 HG2 -0.00 -0.08 0.02 -0.04 2.34 2.24 2f4fB1 GLU 124 HG3 0.00 0.49 0.14 -0.04 2.34 2.94 2f4fB1 GLN 125 H -0.28 0.57 -0.07 -0.55 8.47 8.14 2f4fB1 GLN 125 HA -0.23 0.02 0.46 -0.75 4.36 3.86 2f4fB1 GLN 125 HB2 -0.41 0.09 0.17 -0.04 2.15 1.96 2f4fB1 GLN 125 HB3 -0.41 -0.04 0.04 -0.04 2.02 1.57 2f4fB1 GLN 125 HG2 -1.24 0.26 0.09 -0.04 2.40 1.47 2f4fB1 GLN 125 HG3 -0.59 -0.05 0.02 -0.04 2.39 1.72 2f4fB1 GLN 125 HE21 -0.10 -0.00 -0.07 -0.04 6.97 6.75 2f4fB1 GLN 125 HE22 -0.52 0.04 -0.02 -0.04 7.69 7.14 2f4fB1 TRP 126 H 0.08 0.49 -0.17 -0.55 7.97 7.82 2f4fB1 TRP 126 HA -0.04 0.08 0.47 -0.75 4.62 4.38 2f4fB1 TRP 126 HB2 -0.04 0.10 0.13 -0.04 3.23 3.37 2f4fB1 TRP 126 HB3 -0.03 -0.05 -0.05 -0.04 3.23 3.05 2f4fB1 TRP 126 HD1 -0.04 0.13 -0.04 -0.04 7.22 7.23 2f4fB1 TRP 126 HE1 -0.01 -0.05 -0.02 -0.04 10.20 10.09 2f4fB1 TRP 126 HE3 -0.02 -0.02 -0.14 -0.04 7.59 7.37 2f4fB1 TRP 126 HZ2 -0.00 -0.04 -0.01 -0.04 7.44 7.35 2f4fB1 TRP 126 HZ3 -0.01 0.08 0.06 -0.04 7.13 7.22 2f4fB1 TRP 126 HH2 -0.01 -0.01 0.00 -0.04 7.19 7.13 2f4fB1 ARG 127 H 0.11 0.46 -0.18 -0.55 8.46 8.29 2f4fB1 ARG 127 HA 0.08 -0.03 0.38 -0.75 4.34 4.02 2f4fB1 ARG 127 HB2 0.05 0.10 0.16 -0.04 1.90 2.16 2f4fB1 ARG 127 HB3 0.02 0.10 0.16 -0.04 1.80 2.04 2f4fB1 ARG 127 HG2 0.02 0.01 -0.08 -0.04 1.67 1.58 2f4fB1 ARG 127 HG3 0.03 -0.06 0.05 -0.04 1.67 1.65 2f4fB1 ARG 127 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 2f4fB1 ARG 127 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 2f4fB1 LYS 128 H -0.02 0.46 -0.22 -0.55 8.42 8.08 2f4fB1 LYS 128 HA -0.01 0.01 0.48 -0.75 4.32 4.04 2f4fB1 LYS 128 HB2 -0.04 -0.02 0.11 -0.04 1.87 1.87 2f4fB1 LYS 128 HB3 -0.08 0.07 0.21 -0.04 1.79 1.94 2f4fB1 LYS 128 HG2 -0.04 0.03 -0.24 -0.04 1.46 1.16 2f4fB1 LYS 128 HG3 -0.03 -0.05 0.01 -0.04 1.46 1.35 2f4fB1 LYS 128 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 2f4fB1 LYS 128 HD3 -0.07 0.00 -0.00 -0.04 1.68 1.57 2f4fB1 LYS 128 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 2f4fB1 LYS 128 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.91 2f4fB1 GLU 129 H -0.09 0.63 0.04 -0.55 8.60 8.63 2f4fB1 GLU 129 HA -0.06 0.02 0.55 -0.75 4.29 4.05 2f4fB1 GLU 129 HB2 -0.28 0.06 0.14 -0.04 2.09 1.96 2f4fB1 GLU 129 HB3 -0.17 -0.06 0.06 -0.04 1.99 1.78 2f4fB1 GLU 129 HG2 -0.19 0.07 0.13 -0.04 2.34 2.31 2f4fB1 GLU 129 HG3 -0.31 -0.08 0.03 -0.04 2.34 1.93 2f4fB1 GLY 130 H 0.08 0.54 -0.11 -0.55 8.43 8.39 2f4fB1 GLY 130 HA2 0.12 -0.01 0.32 -0.51 4.01 3.92 2f4fB1 GLY 130 HA3 0.07 0.10 0.63 -0.51 4.01 4.30 2f4fB1 GLU 131 H 0.12 0.06 0.05 -0.55 8.60 8.29 2f4fB1 GLU 131 HA 0.39 0.27 0.74 -0.75 4.29 4.93 2f4fB1 GLU 131 HB2 0.06 -0.01 0.06 -0.04 2.09 2.15 2f4fB1 GLU 131 HB3 0.02 -0.00 0.05 -0.04 1.99 2.01 2f4fB1 GLU 131 HG2 -0.04 0.04 -0.10 -0.04 2.34 2.19 2f4fB1 GLU 131 HG3 0.36 0.01 -0.41 -0.04 2.34 2.26