============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 20 1.000 24.608 0.425 50.542 -99.200 -91.000 PHE 30 1.000 15.382 11.946 47.988 -99.200 -91.000 PHE 39 1.000 -7.590 33.112 42.590 -99.200 -91.000 TRP 46 1.040 -1.807 31.903 48.035 -99.200 -91.000 TRP6 46 1.020 -1.203 34.056 47.271 -99.200 -91.000 PHE 53 1.000 2.247 12.934 46.958 -99.200 -91.000 TRP 59 1.040 23.824 5.558 41.724 -99.200 -91.000 TRP6 59 1.020 21.777 5.460 40.612 -99.200 -91.000 PHE 87 1.000 7.355 -0.294 37.398 -99.200 -91.000 TYR 106 0.840 8.448 27.363 56.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3fB1 ALA 2 HA -0.01 -0.03 0.17 -0.75 4.34 3.72 1x3fB1 ALA 2 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.36 1x3fB1 GLY 3 H -0.00 0.10 0.05 -0.55 8.43 8.03 1x3fB1 GLY 3 HA2 -0.00 -0.03 0.38 -0.51 4.01 3.84 1x3fB1 GLY 3 HA3 -0.00 -0.01 0.34 -0.51 4.01 3.82 1x3fB1 ASP 4 H -0.01 0.08 0.30 -0.55 8.40 8.22 1x3fB1 ASP 4 HA -0.01 0.08 0.65 -0.75 4.63 4.60 1x3fB1 ASP 4 HB2 -0.01 -0.06 0.10 -0.04 2.71 2.70 1x3fB1 ASP 4 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.67 1x3fB1 THR 5 H -0.00 0.16 0.19 -0.55 8.28 8.07 1x3fB1 THR 5 HA -0.00 0.07 0.53 -0.75 4.39 4.23 1x3fB1 THR 5 HB -0.00 -0.05 0.31 -0.04 4.32 4.54 1x3fB1 THR 5 HG23 0.00 0.01 -0.03 -0.04 1.22 1.15 1x3fB1 THR 6 H 0.00 0.18 0.29 -0.55 8.28 8.20 1x3fB1 THR 6 HA 0.00 0.16 1.24 -0.75 4.39 5.03 1x3fB1 THR 6 HB 0.01 0.10 0.26 -0.04 4.32 4.65 1x3fB1 THR 6 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12 1x3fB1 ILE 7 H 0.01 0.43 0.27 -0.55 8.25 8.42 1x3fB1 ILE 7 HA 0.01 0.12 0.55 -0.75 4.18 4.11 1x3fB1 ILE 7 HB 0.01 0.02 0.14 -0.04 1.89 2.01 1x3fB1 ILE 7 HG12 0.01 -0.06 -0.27 -0.04 1.49 1.13 1x3fB1 ILE 7 HG13 0.01 0.02 -0.62 -0.04 1.21 0.58 1x3fB1 ILE 7 HG23 0.00 0.05 -0.41 -0.04 0.93 0.53 1x3fB1 ILE 7 HD13 0.00 0.02 -0.18 -0.04 0.88 0.68 1x3fB1 THR 8 H 0.01 0.27 0.22 -0.55 8.28 8.22 1x3fB1 THR 8 HA 0.01 0.35 0.99 -0.75 4.39 4.99 1x3fB1 THR 8 HB 0.00 -0.02 0.10 -0.04 4.32 4.36 1x3fB1 THR 8 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 1x3fB1 VAL 9 H 0.02 0.54 0.30 -0.55 8.24 8.55 1x3fB1 VAL 9 HA 0.01 0.18 0.99 -0.75 4.13 4.55 1x3fB1 VAL 9 HB 0.03 -0.05 -0.11 -0.04 2.12 1.95 1x3fB1 VAL 9 HG13 0.00 0.03 -0.12 -0.04 0.97 0.84 1x3fB1 VAL 9 HG23 0.01 0.04 -0.37 -0.04 0.95 0.60 1x3fB1 VAL 10 H -0.00 0.24 0.19 -0.55 8.24 8.11 1x3fB1 VAL 10 HA 0.00 0.39 1.09 -0.75 4.13 4.85 1x3fB1 VAL 10 HB -0.01 -0.01 0.10 -0.04 2.12 2.16 1x3fB1 VAL 10 HG13 -0.02 0.04 0.01 -0.04 0.97 0.96 1x3fB1 VAL 10 HG23 -0.01 -0.02 -0.08 -0.04 0.95 0.79 1x3fB1 GLY 11 H -0.00 0.46 0.33 -0.55 8.43 8.68 1x3fB1 GLY 11 HA2 -0.01 0.07 0.58 -0.51 4.01 4.14 1x3fB1 GLY 11 HA3 -0.01 0.05 0.20 -0.51 4.01 3.74 1x3fB1 ASN 12 H 0.00 0.44 0.35 -0.55 8.53 8.77 1x3fB1 ASN 12 HA 0.00 0.39 0.80 -0.75 4.76 5.21 1x3fB1 ASN 12 HB2 0.02 -0.07 -0.09 -0.04 2.88 2.70 1x3fB1 ASN 12 HB3 0.02 0.15 -0.20 -0.04 2.79 2.71 1x3fB1 ASN 12 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 1x3fB1 ASN 12 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1x3fB1 LEU 13 H -0.01 0.35 0.00 -0.55 8.37 8.17 1x3fB1 LEU 13 HA 0.06 0.21 0.61 -0.75 4.35 4.48 1x3fB1 LEU 13 HB2 -0.03 -0.04 0.16 -0.04 1.64 1.68 1x3fB1 LEU 13 HB3 -0.02 0.22 -0.03 -0.04 1.64 1.77 1x3fB1 LEU 13 HG -0.11 0.11 0.01 -0.04 1.64 1.61 1x3fB1 LEU 13 HD13 -0.27 0.01 -0.17 -0.04 0.93 0.46 1x3fB1 LEU 13 HD23 -0.14 -0.04 -0.26 -0.04 0.89 0.41 1x3fB1 THR 14 H 0.11 0.42 0.34 -0.55 8.28 8.61 1x3fB1 THR 14 HA 0.09 0.08 0.35 -0.75 4.39 4.15 1x3fB1 THR 14 HB 0.11 0.00 0.06 -0.04 4.32 4.45 1x3fB1 THR 14 HG23 0.27 0.05 -0.06 -0.04 1.22 1.44 1x3fB1 ALA 15 H 0.06 0.14 -0.08 -0.55 8.40 7.97 1x3fB1 ALA 15 HA 0.02 0.13 0.65 -0.75 4.34 4.39 1x3fB1 ALA 15 HB3 0.03 0.01 0.01 -0.04 1.41 1.41 1x3fB1 ASP 16 H 0.01 0.11 0.13 -0.55 8.40 8.10 1x3fB1 ASP 16 HA -0.02 0.01 0.51 -0.75 4.63 4.38 1x3fB1 ASP 16 HB2 0.00 -0.06 0.16 -0.04 2.71 2.77 1x3fB1 ASP 16 HB3 -0.01 0.18 -0.00 -0.04 2.70 2.83 1x3fB1 PRO 17 HA 0.08 0.05 0.59 -0.51 4.44 4.66 1x3fB1 PRO 17 HB2 -0.03 0.00 -0.04 -0.04 2.28 2.18 1x3fB1 PRO 17 HB3 0.00 -0.01 -0.13 -0.04 2.02 1.84 1x3fB1 PRO 17 HG2 -0.11 0.19 -0.09 -0.04 2.03 1.98 1x3fB1 PRO 17 HG3 -0.22 -0.04 -0.14 -0.04 2.03 1.58 1x3fB1 PRO 17 HD2 -0.04 0.26 0.21 -0.04 3.68 4.07 1x3fB1 PRO 17 HD3 -0.06 -0.02 -0.09 -0.04 3.65 3.43 1x3fB1 GLU 18 H 0.05 0.43 0.31 -0.55 8.60 8.84 1x3fB1 GLU 18 HA -0.02 0.09 0.81 -0.75 4.29 4.42 1x3fB1 GLU 18 HB2 -0.01 0.06 0.19 -0.04 2.09 2.29 1x3fB1 GLU 18 HB3 -0.04 -0.05 0.03 -0.04 1.99 1.89 1x3fB1 GLU 18 HG2 -0.01 0.00 0.01 -0.04 2.34 2.30 1x3fB1 GLU 18 HG3 0.00 0.06 -0.06 -0.04 2.34 2.30 1x3fB1 LEU 19 H -0.05 0.23 0.13 -0.55 8.37 8.13 1x3fB1 LEU 19 HA -0.20 0.11 0.89 -0.75 4.35 4.39 1x3fB1 LEU 19 HB2 -0.07 0.03 -0.05 -0.04 1.64 1.51 1x3fB1 LEU 19 HB3 -0.05 0.00 0.14 -0.04 1.64 1.69 1x3fB1 LEU 19 HG -0.31 0.01 -0.30 -0.04 1.64 1.00 1x3fB1 LEU 19 HD13 -0.27 0.01 -0.24 -0.04 0.93 0.39 1x3fB1 LEU 19 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.84 1x3fB1 ARG 20 H -0.42 0.71 0.33 -0.55 8.46 8.54 1x3fB1 ARG 20 HA -0.21 0.16 0.89 -0.75 4.34 4.43 1x3fB1 ARG 20 HB2 -0.23 0.08 0.06 -0.04 1.90 1.76 1x3fB1 ARG 20 HB3 -0.12 -0.03 0.11 -0.04 1.80 1.73 1x3fB1 ARG 20 HG2 -0.07 0.09 -0.23 -0.04 1.67 1.41 1x3fB1 ARG 20 HG3 -0.13 -0.02 -0.34 -0.04 1.67 1.15 1x3fB1 ARG 20 HD2 -0.08 -0.01 -0.07 -0.04 3.22 3.02 1x3fB1 ARG 20 HD3 -0.04 0.00 -0.02 -0.04 3.22 3.12 1x3fB1 PHE 21 H 0.04 0.23 0.18 -0.55 8.34 8.24 1x3fB1 PHE 21 HA -0.04 0.33 0.86 -0.75 4.62 5.02 1x3fB1 PHE 21 HB2 -0.00 0.00 -0.08 -0.04 3.15 3.03 1x3fB1 PHE 21 HB3 0.01 -0.08 -0.10 -0.04 3.06 2.85 1x3fB1 PHE 21 HD2 -0.01 -0.01 -0.35 -0.04 7.28 6.87 1x3fB1 PHE 21 HE2 -0.01 0.00 -0.14 -0.04 7.38 7.20 1x3fB1 PHE 21 HZ -0.01 -0.00 -0.14 -0.04 7.32 7.13 1x3fB1 THR 22 H 0.17 0.29 0.25 -0.55 8.28 8.44 1x3fB1 THR 22 HA 0.09 0.18 0.56 -0.75 4.39 4.46 1x3fB1 THR 22 HB 0.11 0.09 0.16 -0.04 4.32 4.65 1x3fB1 THR 22 HG23 0.20 0.08 0.06 -0.04 1.22 1.52 1x3fB1 PRO 23 HA 0.05 0.14 0.41 -0.51 4.44 4.53 1x3fB1 PRO 23 HB2 0.04 0.06 -0.02 -0.04 2.28 2.31 1x3fB1 PRO 23 HB3 0.04 0.06 0.13 -0.04 2.02 2.20 1x3fB1 PRO 23 HG2 0.05 -0.06 0.09 -0.04 2.03 2.08 1x3fB1 PRO 23 HG3 0.05 0.08 0.09 -0.04 2.03 2.21 1x3fB1 PRO 23 HD2 0.08 0.06 0.27 -0.04 3.68 4.04 1x3fB1 PRO 23 HD3 0.06 0.20 0.20 -0.04 3.65 4.07 1x3fB1 SER 24 H 0.07 0.01 -0.27 -0.55 8.46 7.72 1x3fB1 SER 24 HA 0.03 0.21 0.71 -0.75 4.49 4.69 1x3fB1 SER 24 HB2 0.04 0.05 0.08 -0.04 3.95 4.08 1x3fB1 SER 24 HB3 0.05 -0.02 0.03 -0.04 3.93 3.95 1x3fB1 GLY 25 H 0.11 0.16 -0.24 -0.55 8.43 7.90 1x3fB1 GLY 25 HA2 0.07 0.10 0.12 -0.51 4.01 3.80 1x3fB1 GLY 25 HA3 0.04 0.19 0.42 -0.51 4.01 4.14 1x3fB1 ALA 26 H 0.17 -0.06 0.08 -0.55 8.40 8.03 1x3fB1 ALA 26 HA 0.19 0.13 0.75 -0.75 4.34 4.66 1x3fB1 ALA 26 HB3 0.26 0.00 0.08 -0.04 1.41 1.71 1x3fB1 ALA 27 H 0.16 0.07 0.24 -0.55 8.40 8.32 1x3fB1 ALA 27 HA -0.40 0.29 0.63 -0.75 4.34 4.10 1x3fB1 ALA 27 HB3 0.04 0.00 0.06 -0.04 1.41 1.47 1x3fB1 VAL 28 H -0.54 0.76 0.32 -0.55 8.24 8.23 1x3fB1 VAL 28 HA -0.73 0.28 0.89 -0.75 4.13 3.82 1x3fB1 VAL 28 HB -0.56 -0.05 0.04 -0.04 2.12 1.51 1x3fB1 VAL 28 HG13 -1.27 0.00 -0.15 -0.04 0.97 -0.48 1x3fB1 VAL 28 HG23 -1.07 0.00 -0.22 -0.04 0.95 -0.38 1x3fB1 ALA 29 H -0.29 0.36 0.23 -0.55 8.40 8.16 1x3fB1 ALA 29 HA -0.19 0.37 1.30 -0.75 4.34 5.07 1x3fB1 ALA 29 HB3 -0.03 -0.03 -0.08 -0.04 1.41 1.23 1x3fB1 ASN 30 H -0.10 0.64 0.38 -0.55 8.53 8.91 1x3fB1 ASN 30 HA -0.26 0.26 1.12 -0.75 4.76 5.12 1x3fB1 ASN 30 HB2 -0.10 -0.01 0.10 -0.04 2.88 2.82 1x3fB1 ASN 30 HB3 -0.11 -0.02 -0.04 -0.04 2.79 2.58 1x3fB1 ASN 30 HD21 -0.27 -0.02 -0.18 -0.04 7.03 6.51 1x3fB1 ASN 30 HD22 -0.26 -0.07 -0.46 -0.04 7.74 6.91 1x3fB1 PHE 31 H -0.38 0.82 0.43 -0.55 8.34 8.66 1x3fB1 PHE 31 HA -0.02 0.04 0.49 -0.75 4.62 4.37 1x3fB1 PHE 31 HB2 -0.01 -0.00 0.01 -0.04 3.15 3.10 1x3fB1 PHE 31 HB3 -0.03 0.09 -0.09 -0.04 3.06 2.98 1x3fB1 PHE 31 HD2 -0.03 0.01 -0.52 -0.04 7.28 6.70 1x3fB1 PHE 31 HE2 -0.02 -0.02 -0.27 -0.04 7.38 7.03 1x3fB1 PHE 31 HZ -0.01 -0.02 -0.24 -0.04 7.32 7.01 1x3fB1 THR 32 H 0.21 0.15 0.18 -0.55 8.28 8.27 1x3fB1 THR 32 HA 0.07 0.28 1.12 -0.75 4.39 5.10 1x3fB1 THR 32 HB 0.08 0.04 -0.17 -0.04 4.32 4.23 1x3fB1 THR 32 HG23 0.05 0.01 -0.18 -0.04 1.22 1.06 1x3fB1 VAL 33 H 0.11 0.55 0.20 -0.55 8.24 8.55 1x3fB1 VAL 33 HA 0.11 0.31 0.96 -0.75 4.13 4.75 1x3fB1 VAL 33 HB 0.06 -0.04 -0.02 -0.04 2.12 2.07 1x3fB1 VAL 33 HG13 0.03 0.02 -0.41 -0.04 0.97 0.57 1x3fB1 VAL 33 HG23 0.22 0.02 -0.27 -0.04 0.95 0.88 1x3fB1 ALA 34 H 0.03 0.60 0.34 -0.55 8.40 8.82 1x3fB1 ALA 34 HA -0.43 0.42 1.00 -0.75 4.34 4.58 1x3fB1 ALA 34 HB3 -0.10 -0.02 0.09 -0.04 1.41 1.34 1x3fB1 SER 35 H -0.22 0.67 0.36 -0.55 8.46 8.72 1x3fB1 SER 35 HA -0.06 0.08 0.98 -0.75 4.49 4.74 1x3fB1 SER 35 HB2 -0.07 -0.10 0.20 -0.04 3.95 3.94 1x3fB1 SER 35 HB3 -0.04 0.00 0.11 -0.04 3.93 3.97 1x3fB1 THR 36 H -0.06 0.12 0.01 -0.55 8.28 7.81 1x3fB1 THR 36 HA -0.06 0.11 0.72 -0.75 4.39 4.41 1x3fB1 THR 36 HB -0.01 0.05 0.02 -0.04 4.32 4.34 1x3fB1 THR 36 HG23 -0.05 -0.01 0.01 -0.04 1.22 1.13 1x3fB1 PRO 37 HA 0.03 0.12 0.57 -0.51 4.44 4.66 1x3fB1 PRO 37 HB2 0.05 0.10 0.11 -0.04 2.28 2.50 1x3fB1 PRO 37 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1x3fB1 PRO 37 HG2 0.02 -0.11 0.03 -0.04 2.03 1.93 1x3fB1 PRO 37 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1x3fB1 PRO 37 HD2 -0.01 0.01 -0.03 -0.04 3.68 3.61 1x3fB1 PRO 37 HD3 -0.03 0.40 0.06 -0.04 3.65 4.03 1x3fB1 ARG 38 H 0.13 0.14 0.15 -0.55 8.46 8.33 1x3fB1 ARG 38 HA 0.17 0.27 0.70 -0.75 4.34 4.73 1x3fB1 ARG 38 HB2 0.31 -0.04 -0.05 -0.04 1.90 2.08 1x3fB1 ARG 38 HB3 0.57 -0.07 -0.02 -0.04 1.80 2.24 1x3fB1 ARG 38 HG2 0.07 0.04 -0.62 -0.04 1.67 1.12 1x3fB1 ARG 38 HG3 -0.00 -0.02 -0.15 -0.04 1.67 1.46 1x3fB1 ARG 38 HD2 0.13 0.01 -0.29 -0.04 3.22 3.03 1x3fB1 ARG 38 HD3 0.05 0.03 -0.14 -0.04 3.22 3.11 1x3fB1 MET 39 H 0.31 0.29 0.19 -0.55 8.47 8.71 1x3fB1 MET 39 HA -0.06 -0.05 0.30 -0.75 4.52 3.96 1x3fB1 PHE 40 H -0.40 0.04 0.14 -0.55 8.34 7.57 1x3fB1 PHE 40 HA -0.74 0.25 0.54 -0.75 4.62 3.91 1x3fB1 PHE 40 HB2 -0.37 0.05 0.13 -0.04 3.15 2.92 1x3fB1 PHE 40 HB3 -0.68 -0.04 0.16 -0.04 3.06 2.46 1x3fB1 PHE 40 HD2 -0.23 -0.02 -0.05 -0.04 7.28 6.95 1x3fB1 PHE 40 HE2 -0.10 -0.01 -0.01 -0.04 7.38 7.22 1x3fB1 PHE 40 HZ -0.08 0.02 -0.03 -0.04 7.32 7.19 1x3fB1 ASP 41 H -0.04 0.38 -0.06 -0.55 8.40 8.14 1x3fB1 ASP 41 HA -0.50 0.05 0.52 -0.75 4.63 3.94 1x3fB1 ARG 42 H -0.01 0.07 -0.03 -0.55 8.46 7.94 1x3fB1 ARG 42 HA 0.16 -0.03 0.19 -0.75 4.34 3.90 1x3fB1 GLN 43 H 0.04 -0.00 0.11 -0.55 8.47 8.07 1x3fB1 GLN 43 HA 0.02 -0.10 0.39 -0.75 4.36 3.91 1x3fB1 SER 44 H 0.02 -0.05 0.04 -0.55 8.46 7.92 1x3fB1 SER 44 HA 0.02 -0.14 0.37 -0.75 4.49 3.98 1x3fB1 GLY 45 H 0.03 -0.05 -0.02 -0.55 8.43 7.84 1x3fB1 GLY 45 HA2 0.02 -0.10 0.33 -0.51 4.01 3.75 1x3fB1 GLY 45 HA3 -0.01 0.32 0.76 -0.51 4.01 4.57 1x3fB1 GLU 46 H 0.06 0.11 0.11 -0.55 8.60 8.34 1x3fB1 GLU 46 HA 0.10 0.04 0.31 -0.75 4.29 3.98 1x3fB1 TRP 47 H 0.21 0.21 0.11 -0.55 7.97 7.94 1x3fB1 TRP 47 HA 0.03 0.22 0.51 -0.75 4.62 4.62 1x3fB1 TRP 47 HB2 0.04 -0.05 -0.30 -0.04 3.23 2.87 1x3fB1 TRP 47 HB3 0.02 -0.00 -0.09 -0.04 3.23 3.12 1x3fB1 TRP 47 HD1 0.02 -0.01 -0.08 -0.04 7.22 7.11 1x3fB1 TRP 47 HE1 0.04 -0.02 -0.26 -0.04 10.20 9.92 1x3fB1 TRP 47 HE3 0.05 0.00 -0.10 -0.04 7.59 7.50 1x3fB1 TRP 47 HZ2 0.05 0.01 -0.06 -0.04 7.44 7.40 1x3fB1 TRP 47 HZ3 0.03 -0.01 -0.02 -0.04 7.13 7.10 1x3fB1 TRP 47 HH2 0.03 0.00 -0.02 -0.04 7.19 7.16 1x3fB1 LYS 48 H 0.18 0.66 0.25 -0.55 8.42 8.96 1x3fB1 ASP 49 H 0.07 0.06 0.16 -0.55 8.40 8.14 1x3fB1 ASP 49 HA 0.08 0.17 0.46 -0.75 4.63 4.57 1x3fB1 ASP 49 HB2 0.03 -0.03 0.08 -0.04 2.71 2.75 1x3fB1 ASP 49 HB3 0.03 0.10 0.03 -0.04 2.70 2.82 1x3fB1 GLY 50 H 0.03 0.31 0.04 -0.55 8.43 8.26 1x3fB1 GLY 50 HA2 -0.00 0.18 0.73 -0.51 4.01 4.42 1x3fB1 GLY 50 HA3 0.01 -0.12 0.27 -0.51 4.01 3.66 1x3fB1 GLU 51 H 0.00 0.05 0.08 -0.55 8.60 8.18 1x3fB1 ALA 52 H -0.03 -0.03 0.17 -0.55 8.40 7.95 1x3fB1 ALA 52 HA -0.13 0.12 0.57 -0.75 4.34 4.14 1x3fB1 ALA 52 HB3 -0.03 0.01 -0.12 -0.04 1.41 1.23 1x3fB1 LEU 53 H -0.06 -0.01 0.16 -0.55 8.37 7.92 1x3fB1 LEU 53 HA -0.03 -0.06 0.45 -0.75 4.35 3.96 1x3fB1 LEU 53 HB2 -0.06 -0.08 0.04 -0.04 1.64 1.50 1x3fB1 LEU 53 HB3 -0.12 0.28 0.17 -0.04 1.64 1.93 1x3fB1 LEU 53 HG -0.05 -0.01 -0.22 -0.04 1.64 1.32 1x3fB1 LEU 53 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 1x3fB1 LEU 53 HD23 -0.02 0.00 -0.00 -0.04 0.89 0.83 1x3fB1 PHE 54 H 0.16 0.13 0.07 -0.55 8.34 8.15 1x3fB1 PHE 54 HA 0.02 0.38 0.84 -0.75 4.62 5.11 1x3fB1 PHE 54 HB2 0.01 -0.03 0.15 -0.04 3.15 3.24 1x3fB1 PHE 54 HB3 0.01 -0.01 -0.04 -0.04 3.06 2.98 1x3fB1 PHE 54 HD2 0.02 -0.04 -0.13 -0.04 7.28 7.08 1x3fB1 PHE 54 HE2 0.01 0.00 -0.10 -0.04 7.38 7.25 1x3fB1 PHE 54 HZ 0.01 0.03 -0.09 -0.04 7.32 7.24 1x3fB1 LEU 55 H 0.04 0.61 0.16 -0.55 8.37 8.62 1x3fB1 LEU 55 HA 0.03 0.15 0.90 -0.75 4.35 4.68 1x3fB1 LEU 55 HB2 0.01 0.06 0.08 -0.04 1.64 1.75 1x3fB1 LEU 55 HB3 0.00 -0.00 -0.12 -0.04 1.64 1.48 1x3fB1 LEU 55 HG 0.01 -0.03 -0.15 -0.04 1.64 1.43 1x3fB1 LEU 55 HD13 0.00 -0.00 -0.13 -0.04 0.93 0.76 1x3fB1 LEU 55 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 1x3fB1 ARG 56 H -0.00 0.26 0.19 -0.55 8.46 8.36 1x3fB1 ARG 56 HA -0.04 0.03 0.54 -0.75 4.34 4.11 1x3fB1 ARG 56 HB2 -0.03 0.01 0.09 -0.04 1.90 1.93 1x3fB1 ARG 56 HB3 -0.06 0.08 0.24 -0.04 1.80 2.02 1x3fB1 ARG 56 HG2 -0.09 0.01 -0.08 -0.04 1.67 1.47 1x3fB1 ARG 56 HG3 -0.11 -0.03 -0.30 -0.04 1.67 1.19 1x3fB1 ARG 56 HD2 -0.14 0.15 0.01 -0.04 3.22 3.21 1x3fB1 ARG 56 HD3 -0.05 -0.06 -0.09 -0.04 3.22 2.98 1x3fB1 CYS 57 H -0.25 0.71 0.53 -0.55 8.50 8.94 1x3fB1 CYS 57 HA -0.22 0.17 1.10 -0.75 4.58 4.88 1x3fB1 CYS 57 HB2 -1.21 0.04 0.05 -0.04 2.97 1.82 1x3fB1 CYS 57 HB3 -0.66 -0.01 -0.15 -0.04 2.97 2.11 1x3fB1 ASN 58 H -0.17 0.55 0.36 -0.55 8.53 8.73 1x3fB1 ASN 58 HA -0.34 0.30 1.13 -0.75 4.76 5.09 1x3fB1 ASN 58 HB2 -0.33 0.02 0.01 -0.04 2.88 2.53 1x3fB1 ASN 58 HB3 -0.21 -0.02 -0.06 -0.04 2.79 2.46 1x3fB1 ASN 58 HD21 0.33 -0.02 -0.10 -0.04 7.03 7.20 1x3fB1 ASN 58 HD22 0.18 0.00 -0.21 -0.04 7.74 7.67 1x3fB1 ILE 59 H -0.23 0.72 0.37 -0.55 8.25 8.56 1x3fB1 ILE 59 HA 0.15 0.12 0.81 -0.75 4.18 4.51 1x3fB1 ILE 59 HB 0.08 0.00 -0.22 -0.04 1.89 1.71 1x3fB1 ILE 59 HG12 0.10 -0.05 -0.12 -0.04 1.49 1.38 1x3fB1 ILE 59 HG13 0.13 0.13 0.14 -0.04 1.21 1.57 1x3fB1 ILE 59 HG23 0.09 0.03 -0.16 -0.04 0.93 0.86 1x3fB1 ILE 59 HD13 0.11 0.00 -0.23 -0.04 0.88 0.73 1x3fB1 TRP 60 H 0.25 0.23 0.20 -0.55 7.97 8.11 1x3fB1 TRP 60 HA -0.02 0.38 1.00 -0.75 4.62 5.22 1x3fB1 TRP 60 HB2 -0.01 0.02 0.05 -0.04 3.23 3.24 1x3fB1 TRP 60 HB3 -0.00 -0.01 -0.02 -0.04 3.23 3.15 1x3fB1 TRP 60 HD1 0.00 -0.11 0.05 -0.04 7.22 7.12 1x3fB1 TRP 60 HE1 -0.00 -0.05 -0.10 -0.04 10.20 10.01 1x3fB1 TRP 60 HE3 -0.03 -0.03 -0.19 -0.04 7.59 7.30 1x3fB1 TRP 60 HZ2 -0.02 -0.01 -0.08 -0.04 7.44 7.29 1x3fB1 TRP 60 HZ3 -0.05 0.03 -0.13 -0.04 7.13 6.94 1x3fB1 TRP 60 HH2 -0.03 0.02 -0.09 -0.04 7.19 7.04 1x3fB1 ARG 61 H 0.30 0.36 0.30 -0.55 8.46 8.86 1x3fB1 ARG 61 HA 0.15 0.03 0.45 -0.75 4.34 4.21 1x3fB1 ARG 61 HB2 0.12 0.01 0.24 -0.04 1.90 2.24 1x3fB1 ARG 61 HB3 0.11 0.03 0.26 -0.04 1.80 2.16 1x3fB1 ARG 61 HG2 0.25 -0.06 -0.23 -0.04 1.67 1.60 1x3fB1 ARG 61 HG3 0.11 0.06 0.02 -0.04 1.67 1.81 1x3fB1 ARG 61 HD2 0.15 0.02 0.10 -0.04 3.22 3.46 1x3fB1 ARG 61 HD3 0.36 -0.01 0.14 -0.04 3.22 3.67 1x3fB1 GLU 62 H 0.08 0.18 0.25 -0.55 8.60 8.57 1x3fB1 GLU 62 HA 0.06 0.08 0.40 -0.75 4.29 4.06 1x3fB1 GLU 62 HB2 0.05 0.03 0.19 -0.04 2.09 2.32 1x3fB1 GLU 62 HB3 0.05 0.02 0.16 -0.04 1.99 2.17 1x3fB1 GLU 62 HG2 0.03 -0.01 -0.12 -0.04 2.34 2.21 1x3fB1 GLU 62 HG3 0.04 0.02 0.06 -0.04 2.34 2.42 1x3fB1 ALA 63 H 0.07 0.19 -0.02 -0.55 8.40 8.09 1x3fB1 ALA 63 HA 0.04 0.05 0.38 -0.75 4.34 4.05 1x3fB1 ALA 63 HB3 0.06 0.06 0.09 -0.04 1.41 1.58 1x3fB1 ALA 64 H 0.05 0.34 -0.61 -0.55 8.40 7.63 1x3fB1 ALA 64 HA 0.02 0.04 0.33 -0.75 4.34 3.98 1x3fB1 ALA 64 HB3 -0.09 0.06 -0.27 -0.04 1.41 1.07 1x3fB1 GLU 65 H 0.02 0.33 -0.14 -0.55 8.60 8.27 1x3fB1 GLU 65 HA 0.01 0.06 0.44 -0.75 4.29 4.04 1x3fB1 GLU 65 HB2 0.04 0.05 0.13 -0.04 2.09 2.27 1x3fB1 GLU 65 HB3 0.05 -0.00 0.05 -0.04 1.99 2.05 1x3fB1 GLU 65 HG2 0.12 0.02 -0.02 -0.04 2.34 2.42 1x3fB1 GLU 65 HG3 0.04 0.02 -0.03 -0.04 2.34 2.34 1x3fB1 ASN 66 H 0.02 0.44 -0.30 -0.55 8.53 8.15 1x3fB1 ASN 66 HA 0.01 0.06 0.45 -0.75 4.76 4.52 1x3fB1 ASN 66 HB2 0.02 0.07 0.15 -0.04 2.88 3.08 1x3fB1 ASN 66 HB3 0.01 -0.01 -0.02 -0.04 2.79 2.73 1x3fB1 ASN 66 HD21 0.02 -0.09 -0.11 -0.04 7.03 6.82 1x3fB1 ASN 66 HD22 0.02 -0.02 -0.11 -0.04 7.74 7.58 1x3fB1 VAL 67 H 0.00 0.63 -0.00 -0.55 8.24 8.32 1x3fB1 VAL 67 HA -0.05 0.01 0.44 -0.75 4.13 3.77 1x3fB1 VAL 67 HB 0.01 0.14 0.17 -0.04 2.12 2.40 1x3fB1 VAL 67 HG13 -0.12 -0.01 -0.28 -0.04 0.97 0.52 1x3fB1 VAL 67 HG23 0.02 0.02 -0.04 -0.04 0.95 0.90 1x3fB1 ALA 68 H -0.02 0.36 -0.41 -0.55 8.40 7.78 1x3fB1 ALA 68 HA -0.04 0.05 0.25 -0.75 4.34 3.85 1x3fB1 ALA 68 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 1x3fB1 GLU 69 H -0.01 0.31 -0.18 -0.55 8.60 8.18 1x3fB1 GLU 69 HA -0.01 0.03 0.64 -0.75 4.29 4.19 1x3fB1 GLU 69 HB2 0.00 -0.03 0.14 -0.04 2.09 2.16 1x3fB1 GLU 69 HB3 -0.00 0.10 0.16 -0.04 1.99 2.20 1x3fB1 GLU 69 HG2 -0.01 0.01 -0.15 -0.04 2.34 2.15 1x3fB1 GLU 69 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.35 1x3fB1 SER 70 H -0.03 0.33 -0.37 -0.55 8.46 7.84 1x3fB1 SER 70 HA -0.02 0.13 0.54 -0.75 4.49 4.38 1x3fB1 SER 70 HB2 -0.04 0.00 0.07 -0.04 3.95 3.94 1x3fB1 SER 70 HB3 -0.03 -0.11 0.07 -0.04 3.93 3.82 1x3fB1 LEU 71 H -0.07 0.56 0.10 -0.55 8.37 8.43 1x3fB1 LEU 71 HA -0.07 0.10 0.94 -0.75 4.35 4.57 1x3fB1 LEU 71 HB2 -0.18 0.04 0.00 -0.04 1.64 1.46 1x3fB1 LEU 71 HB3 -0.18 -0.04 -0.02 -0.04 1.64 1.36 1x3fB1 LEU 71 HG -0.11 0.03 -0.13 -0.04 1.64 1.39 1x3fB1 LEU 71 HD13 -0.25 -0.03 -0.18 -0.04 0.93 0.42 1x3fB1 LEU 71 HD23 -0.08 0.06 -0.19 -0.04 0.89 0.63 1x3fB1 THR 72 H -0.06 0.14 0.18 -0.55 8.28 7.99 1x3fB1 THR 72 HA -0.04 0.15 0.79 -0.75 4.39 4.54 1x3fB1 THR 72 HB -0.02 -0.09 0.14 -0.04 4.32 4.31 1x3fB1 THR 72 HG23 -0.02 0.02 -0.19 -0.04 1.22 0.99 1x3fB1 ARG 73 H -0.01 0.05 -0.05 -0.55 8.46 7.90 1x3fB1 ARG 73 HA 0.00 0.15 0.10 -0.75 4.34 3.83 1x3fB1 ARG 73 HB2 0.00 -0.17 -0.02 -0.04 1.90 1.67 1x3fB1 ARG 73 HB3 0.00 -0.00 -0.01 -0.04 1.80 1.75 1x3fB1 ARG 73 HG2 0.02 0.09 -0.15 -0.04 1.67 1.59 1x3fB1 ARG 73 HG3 0.02 0.14 -0.51 -0.04 1.67 1.28 1x3fB1 ARG 73 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.09 1x3fB1 ARG 73 HD3 0.02 0.11 0.06 -0.04 3.22 3.37 1x3fB1 GLY 74 H 0.01 0.82 0.26 -0.55 8.43 8.97 1x3fB1 GLY 74 HA2 0.01 -0.00 0.32 -0.51 4.01 3.83 1x3fB1 GLY 74 HA3 0.00 0.11 0.56 -0.51 4.01 4.18 1x3fB1 SER 75 H -0.02 0.56 -0.18 -0.55 8.46 8.26 1x3fB1 SER 75 HA -0.01 0.01 0.26 -0.75 4.49 3.99 1x3fB1 SER 75 HB2 -0.08 -0.02 0.16 -0.04 3.95 3.97 1x3fB1 SER 75 HB3 -0.06 0.04 -0.02 -0.04 3.93 3.85 1x3fB1 ARG 76 H 0.01 0.10 0.28 -0.55 8.46 8.30 1x3fB1 ARG 76 HA 0.01 0.35 0.97 -0.75 4.34 4.91 1x3fB1 ARG 76 HB2 0.06 0.05 0.23 -0.04 1.90 2.20 1x3fB1 ARG 76 HB3 0.01 -0.06 0.27 -0.04 1.80 1.97 1x3fB1 ARG 76 HG2 -0.02 -0.10 -0.06 -0.04 1.67 1.46 1x3fB1 ARG 76 HG3 0.02 0.17 0.16 -0.04 1.67 1.98 1x3fB1 ARG 76 HD2 0.05 -0.02 0.03 -0.04 3.22 3.24 1x3fB1 ARG 76 HD3 -0.10 -0.14 -0.00 -0.04 3.22 2.93 1x3fB1 VAL 77 H -0.01 0.47 0.28 -0.55 8.24 8.44 1x3fB1 VAL 77 HA -0.03 0.17 1.24 -0.75 4.13 4.75 1x3fB1 VAL 77 HB -0.03 0.02 -0.09 -0.04 2.12 1.97 1x3fB1 VAL 77 HG13 -0.11 0.04 -0.46 -0.04 0.97 0.40 1x3fB1 VAL 77 HG23 0.01 -0.01 -0.30 -0.04 0.95 0.61 1x3fB1 ILE 78 H -0.01 0.69 0.31 -0.55 8.25 8.69 1x3fB1 ILE 78 HA 0.00 0.20 0.89 -0.75 4.18 4.53 1x3fB1 ILE 78 HB -0.01 -0.03 0.06 -0.04 1.89 1.88 1x3fB1 ILE 78 HG12 -0.03 0.02 -0.11 -0.04 1.49 1.34 1x3fB1 ILE 78 HG13 -0.02 -0.06 -0.28 -0.04 1.21 0.81 1x3fB1 ILE 78 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1x3fB1 ILE 78 HD13 -0.03 -0.02 -0.08 -0.04 0.88 0.72 1x3fB1 VAL 79 H 0.02 0.58 0.27 -0.55 8.24 8.56 1x3fB1 VAL 79 HA 0.05 0.27 1.18 -0.75 4.13 4.88 1x3fB1 VAL 79 HB 0.07 -0.04 -0.00 -0.04 2.12 2.11 1x3fB1 VAL 79 HG13 0.10 0.00 -0.20 -0.04 0.97 0.84 1x3fB1 VAL 79 HG23 0.13 0.00 -0.34 -0.04 0.95 0.70 1x3fB1 THR 80 H 0.04 0.58 0.36 -0.55 8.28 8.71 1x3fB1 THR 80 HA 0.02 0.35 1.08 -0.75 4.39 5.08 1x3fB1 THR 80 HB 0.02 -0.05 0.01 -0.04 4.32 4.26 1x3fB1 THR 80 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.16 1x3fB1 GLY 81 H 0.02 0.56 0.34 -0.55 8.43 8.80 1x3fB1 GLY 81 HA2 0.02 -0.05 0.66 -0.51 4.01 4.13 1x3fB1 GLY 81 HA3 0.02 0.05 0.29 -0.51 4.01 3.86 1x3fB1 ARG 82 H 0.01 0.46 0.30 -0.55 8.46 8.69 1x3fB1 ARG 82 HA 0.00 0.23 0.94 -0.75 4.34 4.76 1x3fB1 ARG 82 HB2 0.00 -0.02 0.06 -0.04 1.90 1.90 1x3fB1 ARG 82 HB3 -0.00 0.05 -0.02 -0.04 1.80 1.79 1x3fB1 ARG 82 HG2 -0.00 0.01 -0.14 -0.04 1.67 1.49 1x3fB1 ARG 82 HG3 0.00 -0.04 -0.46 -0.04 1.67 1.14 1x3fB1 ARG 82 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 1x3fB1 ARG 82 HD3 0.00 0.02 -0.07 -0.04 3.22 3.14 1x3fB1 LEU 83 H -0.00 0.67 0.33 -0.55 8.37 8.82 1x3fB1 LEU 83 HA -0.00 0.21 0.84 -0.75 4.35 4.64 1x3fB1 LEU 83 HB2 -0.00 0.04 0.20 -0.04 1.64 1.84 1x3fB1 LEU 83 HB3 -0.00 -0.01 -0.02 -0.04 1.64 1.57 1x3fB1 LEU 83 HG 0.00 -0.01 -0.14 -0.04 1.64 1.45 1x3fB1 LEU 83 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1x3fB1 LEU 83 HD23 -0.00 -0.01 -0.19 -0.04 0.89 0.65 1x3fB1 LYS 84 H -0.01 0.72 0.45 -0.55 8.42 9.03 1x3fB1 LYS 84 HA -0.01 0.12 0.89 -0.75 4.32 4.57 1x3fB1 LYS 84 HB2 0.00 -0.01 -0.03 -0.04 1.87 1.80 1x3fB1 LYS 84 HB3 -0.00 0.04 -0.12 -0.04 1.79 1.67 1x3fB1 LYS 84 HG2 -0.01 -0.03 -0.04 -0.04 1.46 1.34 1x3fB1 LYS 84 HG3 -0.01 0.01 0.07 -0.04 1.46 1.48 1x3fB1 LYS 84 HD2 -0.01 0.11 -0.45 -0.04 1.69 1.29 1x3fB1 LYS 84 HD3 -0.01 -0.04 -0.15 -0.04 1.68 1.44 1x3fB1 LYS 84 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1x3fB1 LYS 84 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1x3fB1 GLN 85 H -0.01 0.16 0.17 -0.55 8.47 8.24 1x3fB1 GLN 85 HA -0.02 0.21 0.92 -0.75 4.36 4.72 1x3fB1 GLN 85 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.17 1x3fB1 GLN 85 HB3 -0.00 -0.02 -0.02 -0.04 2.02 1.94 1x3fB1 GLN 85 HG2 0.00 -0.03 -0.15 -0.04 2.40 2.18 1x3fB1 GLN 85 HG3 -0.01 0.06 -0.13 -0.04 2.39 2.27 1x3fB1 GLN 85 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 1x3fB1 GLN 85 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.58 1x3fB1 ARG 86 H -0.05 0.85 0.28 -0.55 8.46 8.99 1x3fB1 ARG 86 HA -0.02 0.08 0.88 -0.75 4.34 4.52 1x3fB1 ARG 86 HB2 -0.04 -0.03 -0.13 -0.04 1.90 1.65 1x3fB1 ARG 86 HB3 -0.13 0.02 0.08 -0.04 1.80 1.73 1x3fB1 ARG 86 HG2 -0.05 0.04 0.00 -0.04 1.67 1.62 1x3fB1 ARG 86 HG3 -0.02 -0.06 -0.03 -0.04 1.67 1.52 1x3fB1 ARG 86 HD2 -0.30 0.02 -0.15 -0.04 3.22 2.74 1x3fB1 ARG 86 HD3 -0.11 0.00 -0.05 -0.04 3.22 3.01 1x3fB1 SER 87 H 0.00 0.09 0.10 -0.55 8.46 8.11 1x3fB1 SER 87 HA 0.09 0.21 0.78 -0.75 4.49 4.82 1x3fB1 SER 87 HB2 0.09 -0.00 0.06 -0.04 3.95 4.05 1x3fB1 SER 87 HB3 0.11 0.06 0.11 -0.04 3.93 4.17 1x3fB1 PHE 88 H 0.34 0.34 0.27 -0.55 8.34 8.75 1x3fB1 PHE 88 HA 0.01 -0.01 0.20 -0.75 4.62 4.06 1x3fB1 PHE 88 HB2 0.00 -0.21 0.23 -0.04 3.15 3.13 1x3fB1 PHE 88 HB3 0.01 0.30 0.45 -0.04 3.06 3.77 1x3fB1 PHE 88 HD2 0.00 -0.02 -0.14 -0.04 7.28 7.08 1x3fB1 PHE 88 HE2 -0.00 -0.04 -0.22 -0.04 7.38 7.07 1x3fB1 PHE 88 HZ -0.00 -0.03 -0.14 -0.04 7.32 7.11 1x3fB1 GLU 89 H -0.02 0.11 0.08 -0.55 8.60 8.22 1x3fB1 GLU 89 HA -0.06 0.06 0.19 -0.75 4.29 3.73 1x3fB1 LYS 95 HA -0.03 -0.03 0.33 -0.75 4.32 3.83 1x3fB1 ARG 96 H 0.07 0.27 0.05 -0.55 8.46 8.30 1x3fB1 THR 97 H 0.10 0.23 0.13 -0.55 8.28 8.18 1x3fB1 THR 97 HA 0.08 0.19 0.89 -0.75 4.39 4.80 1x3fB1 THR 97 HB 0.02 0.01 -0.19 -0.04 4.32 4.12 1x3fB1 THR 97 HG23 0.05 -0.01 -0.21 -0.04 1.22 1.00 1x3fB1 VAL 98 H -0.11 0.83 0.32 -0.55 8.24 8.74 1x3fB1 VAL 98 HA -0.02 0.12 0.96 -0.75 4.13 4.44 1x3fB1 VAL 98 HB -0.29 0.09 0.10 -0.04 2.12 1.99 1x3fB1 VAL 98 HG13 -0.08 -0.01 -0.08 -0.04 0.97 0.75 1x3fB1 VAL 98 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.76 1x3fB1 VAL 99 H -0.02 0.14 0.23 -0.55 8.24 8.03 1x3fB1 VAL 99 HA -0.02 0.19 0.88 -0.75 4.13 4.43 1x3fB1 VAL 99 HB -0.00 -0.04 0.16 -0.04 2.12 2.20 1x3fB1 VAL 99 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.81 1x3fB1 VAL 99 HG23 -0.00 0.00 -0.05 -0.04 0.95 0.86 1x3fB1 GLU 100 H -0.02 0.68 0.43 -0.55 8.60 9.14 1x3fB1 GLU 100 HA -0.04 0.15 0.81 -0.75 4.29 4.46 1x3fB1 GLU 100 HB2 -0.04 -0.05 -0.10 -0.04 2.09 1.86 1x3fB1 GLU 100 HB3 -0.06 0.07 0.04 -0.04 1.99 1.99 1x3fB1 GLU 100 HG2 -0.08 0.05 -0.12 -0.04 2.34 2.15 1x3fB1 GLU 100 HG3 -0.08 -0.05 -0.76 -0.04 2.34 1.41 1x3fB1 VAL 101 H -0.06 0.58 0.31 -0.55 8.24 8.52 1x3fB1 VAL 101 HA -0.01 0.21 0.81 -0.75 4.13 4.39 1x3fB1 VAL 101 HB -0.07 -0.04 0.04 -0.04 2.12 2.01 1x3fB1 VAL 101 HG13 0.00 -0.02 -0.41 -0.04 0.97 0.50 1x3fB1 VAL 101 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.69 1x3fB1 GLU 102 H 0.01 0.80 0.35 -0.55 8.60 9.21 1x3fB1 GLU 102 HA 0.07 0.28 0.93 -0.75 4.29 4.82 1x3fB1 GLU 102 HB2 0.03 0.03 0.09 -0.04 2.09 2.19 1x3fB1 GLU 102 HB3 0.03 -0.07 0.13 -0.04 1.99 2.05 1x3fB1 GLU 102 HG2 0.17 0.03 -0.01 -0.04 2.34 2.49 1x3fB1 GLU 102 HG3 0.20 0.00 -0.01 -0.04 2.34 2.49 1x3fB1 VAL 103 H 0.05 0.50 0.20 -0.55 8.24 8.44 1x3fB1 VAL 103 HA 0.04 0.03 0.29 -0.75 4.13 3.74 1x3fB1 VAL 103 HB 0.09 -0.06 0.04 -0.04 2.12 2.14 1x3fB1 VAL 103 HG13 0.11 0.04 -0.41 -0.04 0.97 0.67 1x3fB1 VAL 103 HG23 0.05 0.02 -0.20 -0.04 0.95 0.79 1x3fB1 ASP 104 H 0.04 0.40 0.57 -0.55 8.40 8.86 1x3fB1 ASP 104 HA 0.04 0.09 0.86 -0.75 4.63 4.87 1x3fB1 ASP 104 HB2 0.03 -0.01 0.05 -0.04 2.71 2.74 1x3fB1 ASP 104 HB3 0.02 -0.04 0.02 -0.04 2.70 2.67 1x3fB1 GLU 105 H 0.04 0.51 0.34 -0.55 8.60 8.95 1x3fB1 GLU 105 HA 0.04 0.17 0.82 -0.75 4.29 4.57 1x3fB1 GLU 105 HB2 0.02 -0.06 0.01 -0.04 2.09 2.02 1x3fB1 GLU 105 HB3 0.02 0.01 0.04 -0.04 1.99 2.03 1x3fB1 GLU 105 HG2 0.03 0.01 -0.81 -0.04 2.34 1.52 1x3fB1 GLU 105 HG3 0.02 -0.03 -0.13 -0.04 2.34 2.16 1x3fB1 ILE 106 H 0.03 0.28 0.17 -0.55 8.25 8.18 1x3fB1 ILE 106 HA 0.04 0.31 0.85 -0.75 4.18 4.62 1x3fB1 ILE 106 HB 0.12 0.02 -0.11 -0.04 1.89 1.88 1x3fB1 ILE 106 HG12 -0.04 -0.01 -0.50 -0.04 1.49 0.90 1x3fB1 ILE 106 HG13 0.00 0.05 -0.09 -0.04 1.21 1.13 1x3fB1 ILE 106 HG23 0.08 -0.01 -0.17 -0.04 0.93 0.78 1x3fB1 ILE 106 HD13 -0.10 -0.01 -0.22 -0.04 0.88 0.51 1x3fB1 GLY 107 H -0.00 0.51 0.31 -0.55 8.43 8.71 1x3fB1 GLY 107 HA2 -0.02 0.15 0.57 -0.51 4.01 4.19 1x3fB1 GLY 107 HA3 -0.01 0.03 0.29 -0.51 4.01 3.81 1x3fB1 PRO 108 HA -0.04 0.29 0.61 -0.51 4.44 4.80 1x3fB1 PRO 108 HB2 -0.02 0.08 -0.06 -0.04 2.28 2.24 1x3fB1 PRO 108 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 1x3fB1 PRO 108 HG2 -0.02 -0.02 0.01 -0.04 2.03 1.96 1x3fB1 PRO 108 HG3 -0.03 0.09 0.03 -0.04 2.03 2.09 1x3fB1 PRO 108 HD2 -0.02 0.06 0.18 -0.04 3.68 3.85 1x3fB1 PRO 108 HD3 -0.04 0.16 0.13 -0.04 3.65 3.86 1x3fB1 SER 109 H -0.03 0.48 0.15 -0.55 8.46 8.52 1x3fB1 SER 109 HA -0.04 0.06 0.63 -0.75 4.49 4.39 1x3fB1 SER 109 HB2 -0.05 0.08 -0.08 -0.04 3.95 3.86 1x3fB1 SER 109 HB3 -0.06 -0.03 0.05 -0.04 3.93 3.85 1x3fB1 LEU 110 H -0.05 0.17 0.10 -0.55 8.37 8.04 1x3fB1 LEU 110 HA -0.04 0.25 0.63 -0.75 4.35 4.44 1x3fB1 LEU 110 HB2 -0.04 -0.05 0.12 -0.04 1.64 1.63 1x3fB1 LEU 110 HB3 -0.04 0.06 0.23 -0.04 1.64 1.86 1x3fB1 LEU 110 HG -0.03 0.04 -0.03 -0.04 1.64 1.58 1x3fB1 LEU 110 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.88 1x3fB1 LEU 110 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.70 1x3fB1 ARG 111 H -0.14 0.03 -0.71 -0.55 8.46 7.09 1x3fB1 ARG 111 HA -0.25 0.10 0.41 -0.75 4.34 3.85 1x3fB1 ARG 111 HB2 -0.29 -0.04 0.02 -0.04 1.90 1.56 1x3fB1 ARG 111 HB3 -0.39 -0.01 0.02 -0.04 1.80 1.38 1x3fB1 ARG 111 HG2 -0.74 0.00 -0.06 -0.04 1.67 0.83 1x3fB1 ARG 111 HG3 -2.37 0.05 -0.32 -0.04 1.67 -1.01 1x3fB1 ARG 111 HD2 -0.52 0.00 -0.02 -0.04 3.22 2.64 1x3fB1 ARG 111 HD3 -0.36 0.02 0.07 -0.04 3.22 2.91 1x3fB1 TYR 112 H -0.08 0.14 -0.12 -0.55 8.29 7.69 1x3fB1 TYR 112 HA -0.02 0.19 0.68 -0.75 4.56 4.65 1x3fB1 TYR 112 HB2 -0.02 0.00 0.08 -0.04 3.06 3.08 1x3fB1 TYR 112 HB3 -0.02 0.01 0.18 -0.04 2.98 3.11 1x3fB1 TYR 112 HD2 -0.02 0.04 0.00 -0.04 7.15 7.14 1x3fB1 TYR 112 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.74 1x3fB1 ALA 113 H 0.00 0.28 -0.24 -0.55 8.40 7.90 1x3fB1 ALA 113 HA 0.03 0.09 0.59 -0.75 4.34 4.29 1x3fB1 ALA 113 HB3 0.02 0.08 -0.00 -0.04 1.41 1.46 1x3fB1 THR 114 H 0.01 0.16 0.16 -0.55 8.28 8.06 1x3fB1 THR 114 HA -0.01 0.19 0.78 -0.75 4.39 4.60 1x3fB1 THR 114 HB -0.00 -0.01 0.12 -0.04 4.32 4.39 1x3fB1 THR 114 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 1x3fB1 ALA 115 H -0.01 0.26 0.17 -0.55 8.40 8.28 1x3fB1 ALA 115 HA -0.01 0.16 0.77 -0.75 4.34 4.51 1x3fB1 ALA 115 HB3 -0.01 0.03 -0.17 -0.04 1.41 1.22 1x3fB1 LYS 116 H -0.01 0.25 0.08 -0.55 8.42 8.19 1x3fB1 LYS 116 HA -0.00 0.13 0.85 -0.75 4.32 4.55 1x3fB1 VAL 117 H -0.00 0.16 0.04 -0.55 8.24 7.88 1x3fB1 VAL 117 HA -0.00 0.11 0.43 -0.75 4.13 3.91 1x3fB1 VAL 117 HB -0.00 -0.02 0.06 -0.04 2.12 2.11 1x3fB1 VAL 117 HG13 -0.00 -0.00 -0.16 -0.04 0.97 0.76 1x3fB1 VAL 117 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.85 1x3fB1 ASN 118 H -0.00 0.22 0.15 -0.55 8.53 8.35 1x3fB1 ASN 118 HA 0.00 0.13 0.90 -0.75 4.76 5.03 1x3fB1 ASN 118 HB2 0.00 -0.01 0.12 -0.04 2.88 2.95 1x3fB1 ASN 118 HB3 0.00 0.03 0.02 -0.04 2.79 2.81 1x3fB1 ASN 118 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.01 1x3fB1 ASN 118 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.71 1x3fB1 LYS 119 H 0.00 0.13 0.08 -0.55 8.42 8.08 1x3fB1 LYS 119 HA 0.00 0.01 0.32 -0.75 4.32 3.89 1x3fB1 LYS 119 HB2 0.00 0.01 0.08 -0.04 1.87 1.93 1x3fB1 LYS 119 HB3 0.00 0.05 -0.12 -0.04 1.79 1.68 1x3fB1 LYS 119 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.37 1x3fB1 LYS 119 HG3 0.00 -0.01 -0.06 -0.04 1.46 1.35 1x3fB1 LYS 119 HD2 0.00 0.02 -0.02 -0.04 1.69 1.64 1x3fB1 LYS 119 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.59 1x3fB1 LYS 119 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1x3fB1 LYS 119 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1x3fB1 ALA 120 H 0.01 0.04 0.10 -0.55 8.40 8.00 1x3fB1 ALA 120 HA 0.01 0.17 0.62 -0.75 4.34 4.39 1x3fB1 ALA 120 HB3 0.01 0.01 0.17 -0.04 1.41 1.56 1x3fB1 SER 121 H 0.01 0.22 0.05 -0.55 8.46 8.20 1x3fB1 SER 121 HA 0.01 0.07 0.08 -0.75 4.49 3.89 1x3fB1 SER 121 HB2 0.01 -0.03 0.11 -0.04 3.95 4.00 1x3fB1 SER 121 HB3 0.01 0.52 0.32 -0.04 3.93 4.74