============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 22 0.900 12.271 22.465 60.450 -99.200 -91.000 PHE 24 1.000 17.237 19.520 58.032 -99.200 -91.000 TRP 32 1.040 21.192 17.793 53.593 -99.200 -91.000 TRP6 32 1.020 23.040 19.043 54.350 -99.200 -91.000 PHE 35 1.000 23.370 20.430 65.354 -99.200 -91.000 HIS 47 0.900 19.237 34.708 70.481 -99.200 -91.000 PHE 55 1.000 27.812 24.841 65.032 -99.200 -91.000 TYR 60 0.840 26.669 21.785 61.685 -99.200 -91.000 TYR 69 0.840 7.412 36.291 57.198 -99.200 -91.000 TRP 70 1.040 7.649 35.791 51.797 -99.200 -91.000 TRP6 70 1.020 7.634 38.062 52.389 -99.200 -91.000 PHE 78 1.000 11.188 32.278 41.955 -99.200 -91.000 HIS 79 0.900 13.375 32.509 46.341 -99.200 -91.000 HIS 81 0.900 13.909 25.000 50.570 -99.200 -91.000 PHE 86 1.000 26.773 27.138 58.722 -99.200 -91.000 TYR 94 0.840 30.446 29.295 62.561 -99.200 -91.000 TYR 103 0.840 8.124 36.939 42.660 -99.200 -91.000 TYR 105 0.840 17.179 32.634 49.527 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2flmB1 CYS 10 HA -0.01 0.02 0.23 -0.75 4.58 4.07 2flmB1 CYS 10 HB2 0.02 -0.01 0.09 -0.04 2.97 3.03 2flmB1 CYS 10 HB3 0.03 0.01 0.13 -0.04 2.97 3.10 2flmB1 PRO 11 HA 0.05 0.14 0.71 -0.51 4.44 4.82 2flmB1 PRO 11 HB2 0.24 0.09 0.09 -0.04 2.28 2.66 2flmB1 PRO 11 HB3 0.17 -0.00 0.09 -0.04 2.02 2.24 2flmB1 PRO 11 HG2 -0.38 0.01 -0.21 -0.04 2.03 1.41 2flmB1 PRO 11 HG3 0.15 0.05 -0.30 -0.04 2.03 1.89 2flmB1 PRO 11 HD2 -0.03 0.17 -0.10 -0.04 3.68 3.67 2flmB1 PRO 11 HD3 0.04 -0.01 -0.01 -0.04 3.65 3.63 2flmB1 LEU 12 H -0.13 0.10 -0.41 -0.55 8.37 7.38 2flmB1 LEU 12 HA -0.10 0.31 0.89 -0.75 4.35 4.70 2flmB1 LEU 12 HB2 -0.81 0.06 -0.24 -0.04 1.64 0.61 2flmB1 LEU 12 HB3 -0.34 -0.11 -0.04 -0.04 1.64 1.11 2flmB1 LEU 12 HG -0.13 -0.05 -0.37 -0.04 1.64 1.05 2flmB1 LEU 12 HD13 -0.07 0.03 -0.08 -0.04 0.93 0.78 2flmB1 LEU 12 HD23 -0.17 -0.01 -0.19 -0.04 0.89 0.48 2flmB1 MET 13 H -0.07 0.65 0.37 -0.55 8.47 8.88 2flmB1 MET 13 HA -0.14 0.23 0.96 -0.75 4.52 4.82 2flmB1 MET 13 HB2 -0.04 0.01 -0.13 -0.04 2.15 1.95 2flmB1 MET 13 HB3 -0.07 -0.03 0.04 -0.04 2.03 1.93 2flmB1 MET 13 HG2 -0.48 0.19 0.02 -0.04 2.63 2.32 2flmB1 MET 13 HG3 -0.30 -0.05 -0.08 -0.04 2.56 2.09 2flmB1 MET 13 HE3 -0.01 -0.00 -0.14 -0.04 2.10 1.90 2flmB1 VAL 14 H -0.17 0.46 0.30 -0.55 8.24 8.28 2flmB1 VAL 14 HA -0.09 0.28 1.05 -0.75 4.13 4.62 2flmB1 VAL 14 HB -0.10 -0.04 0.04 -0.04 2.12 1.98 2flmB1 VAL 14 HG13 -0.07 0.01 -0.16 -0.04 0.97 0.71 2flmB1 VAL 14 HG23 -0.06 -0.01 -0.22 -0.04 0.95 0.62 2flmB1 LYS 15 H -0.08 0.77 0.43 -0.55 8.42 8.99 2flmB1 LYS 15 HA -0.10 0.30 1.12 -0.75 4.32 4.89 2flmB1 LYS 15 HB2 -0.08 -0.05 -0.14 -0.04 1.87 1.56 2flmB1 LYS 15 HB3 -0.05 -0.07 0.06 -0.04 1.79 1.68 2flmB1 LYS 15 HG2 -0.05 -0.00 -0.23 -0.04 1.46 1.14 2flmB1 LYS 15 HG3 -0.06 0.04 -0.14 -0.04 1.46 1.26 2flmB1 LYS 15 HD2 -0.03 -0.03 -0.12 -0.04 1.69 1.47 2flmB1 LYS 15 HD3 -0.03 -0.04 -0.12 -0.04 1.68 1.44 2flmB1 LYS 15 HE2 -0.02 -0.03 -0.12 -0.04 2.99 2.78 2flmB1 LYS 15 HE3 -0.02 0.13 -0.07 -0.04 2.99 2.99 2flmB1 VAL 16 H -0.09 0.69 0.37 -0.55 8.24 8.66 2flmB1 VAL 16 HA -0.08 0.23 1.13 -0.75 4.13 4.66 2flmB1 VAL 16 HB -0.18 0.08 0.18 -0.04 2.12 2.15 2flmB1 VAL 16 HG13 -0.23 -0.02 -0.10 -0.04 0.97 0.58 2flmB1 VAL 16 HG23 -0.12 -0.00 -0.22 -0.04 0.95 0.57 2flmB1 LEU 17 H -0.06 0.73 0.48 -0.55 8.37 8.97 2flmB1 LEU 17 HA -0.05 0.14 1.02 -0.75 4.35 4.71 2flmB1 LEU 17 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 2flmB1 LEU 17 HB3 0.01 0.05 -0.06 -0.04 1.64 1.60 2flmB1 LEU 17 HG -0.02 -0.03 -0.23 -0.04 1.64 1.32 2flmB1 LEU 17 HD13 0.00 0.00 -0.13 -0.04 0.93 0.76 2flmB1 LEU 17 HD23 -0.02 0.05 -0.17 -0.04 0.89 0.71 2flmB1 ASP 18 H 0.00 0.94 0.28 -0.55 8.40 9.07 2flmB1 ASP 18 HA 0.13 0.14 0.90 -0.75 4.63 5.05 2flmB1 ASP 18 HB2 -0.01 0.04 -0.05 -0.04 2.71 2.66 2flmB1 ASP 18 HB3 0.08 0.12 0.10 -0.04 2.70 2.96 2flmB1 ALA 19 H 0.24 0.74 0.31 -0.55 8.40 9.14 2flmB1 ALA 19 HA 0.10 0.11 0.50 -0.75 4.34 4.30 2flmB1 ALA 19 HB3 0.13 0.02 -0.01 -0.04 1.41 1.51 2flmB1 VAL 20 H 0.31 0.03 -0.10 -0.55 8.24 7.93 2flmB1 VAL 20 HA 0.12 0.16 0.64 -0.75 4.13 4.30 2flmB1 VAL 20 HB 0.41 -0.06 0.09 -0.04 2.12 2.51 2flmB1 VAL 20 HG13 0.15 0.03 -0.11 -0.04 0.97 1.00 2flmB1 VAL 20 HG23 0.11 0.00 0.07 -0.04 0.95 1.09 2flmB1 ARG 21 H 0.18 -0.04 -0.11 -0.55 8.46 7.94 2flmB1 ARG 21 HA 0.08 0.22 0.66 -0.75 4.34 4.55 2flmB1 ARG 21 HB2 0.11 -0.03 -0.02 -0.04 1.90 1.92 2flmB1 ARG 21 HB3 0.07 0.06 0.02 -0.04 1.80 1.91 2flmB1 ARG 21 HG2 0.12 0.07 -0.17 -0.04 1.67 1.65 2flmB1 ARG 21 HG3 0.20 -0.11 -0.06 -0.04 1.67 1.65 2flmB1 ARG 21 HD2 0.06 0.03 -0.02 -0.04 3.22 3.25 2flmB1 ARG 21 HD3 0.09 0.04 -0.03 -0.04 3.22 3.27 2flmB1 GLY 22 H 0.09 0.14 -0.12 -0.55 8.43 8.00 2flmB1 GLY 22 HA2 0.05 0.02 0.31 -0.51 4.01 3.88 2flmB1 GLY 22 HA3 0.05 0.06 0.41 -0.51 4.01 4.01 2flmB1 SER 23 H 0.05 0.27 0.18 -0.55 8.46 8.42 2flmB1 SER 23 HA 0.02 0.19 0.79 -0.75 4.49 4.74 2flmB1 SER 23 HB2 0.02 0.06 0.12 -0.04 3.95 4.11 2flmB1 SER 23 HB3 0.04 0.09 -0.26 -0.04 3.93 3.75 2flmB1 PRO 24 HA -0.04 0.12 0.64 -0.51 4.44 4.65 2flmB1 PRO 24 HB2 -0.02 -0.01 -0.35 -0.04 2.28 1.86 2flmB1 PRO 24 HB3 -0.02 0.17 -0.63 -0.04 2.02 1.49 2flmB1 PRO 24 HG2 -0.00 0.16 0.10 -0.04 2.03 2.25 2flmB1 PRO 24 HG3 -0.00 0.04 0.04 -0.04 2.03 2.06 2flmB1 PRO 24 HD2 0.01 0.11 0.23 -0.04 3.68 3.99 2flmB1 PRO 24 HD3 0.01 0.14 0.16 -0.04 3.65 3.91 2flmB1 ALA 25 H -0.12 0.75 0.26 -0.55 8.40 8.74 2flmB1 ALA 25 HA -0.12 0.13 0.72 -0.75 4.34 4.32 2flmB1 ALA 25 HB3 -0.67 -0.02 -0.14 -0.04 1.41 0.55 2flmB1 ILE 26 H 0.06 0.22 0.01 -0.55 8.25 7.99 2flmB1 ILE 26 HA -0.04 0.15 0.42 -0.75 4.18 3.95 2flmB1 ILE 26 HB 0.03 0.01 -0.01 -0.04 1.89 1.88 2flmB1 ILE 26 HG12 -0.01 0.02 -0.04 -0.04 1.49 1.43 2flmB1 ILE 26 HG13 -0.00 -0.03 -0.32 -0.04 1.21 0.81 2flmB1 ILE 26 HG23 -0.00 0.01 -0.24 -0.04 0.93 0.66 2flmB1 ILE 26 HD13 0.01 0.01 0.03 -0.04 0.88 0.88 2flmB1 ASN 27 H -0.03 0.53 0.08 -0.55 8.53 8.57 2flmB1 ASN 27 HA -0.02 0.05 0.28 -0.75 4.76 4.32 2flmB1 ASN 27 HB2 0.00 -0.05 -0.21 -0.04 2.88 2.58 2flmB1 ASN 27 HB3 0.02 0.20 -0.02 -0.04 2.79 2.95 2flmB1 ASN 27 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.98 2flmB1 ASN 27 HD22 0.00 0.05 0.02 -0.04 7.74 7.77 2flmB1 VAL 28 H -0.06 0.09 -0.22 -0.55 8.24 7.49 2flmB1 VAL 28 HA -0.02 0.15 0.69 -0.75 4.13 4.20 2flmB1 VAL 28 HB -0.14 -0.05 0.00 -0.04 2.12 1.88 2flmB1 VAL 28 HG13 -0.14 0.05 -0.24 -0.04 0.97 0.60 2flmB1 VAL 28 HG23 -0.35 0.01 -0.35 -0.04 0.95 0.22 2flmB1 ALA 29 H 0.00 0.17 0.19 -0.55 8.40 8.21 2flmB1 ALA 29 HA -0.04 0.22 0.75 -0.75 4.34 4.51 2flmB1 ALA 29 HB3 0.08 -0.00 0.10 -0.04 1.41 1.55 2flmB1 VAL 30 H -0.11 0.73 0.44 -0.55 8.24 8.75 2flmB1 VAL 30 HA 0.02 0.29 1.06 -0.75 4.13 4.75 2flmB1 VAL 30 HB -0.10 -0.03 0.01 -0.04 2.12 1.96 2flmB1 VAL 30 HG13 -0.05 -0.01 -0.24 -0.04 0.97 0.63 2flmB1 VAL 30 HG23 -0.07 0.01 -0.30 -0.04 0.95 0.55 2flmB1 HIS 31 H 0.11 0.67 0.36 -0.55 8.41 9.01 2flmB1 HIS 31 HA -0.19 0.21 1.21 -0.75 4.63 5.11 2flmB1 HIS 31 HB2 0.02 -0.05 0.13 -0.04 3.26 3.32 2flmB1 HIS 31 HB3 -0.53 0.05 -0.01 -0.04 3.20 2.67 2flmB1 HIS 31 HD2 -0.10 0.02 -0.01 -0.04 6.97 6.84 2flmB1 HIS 31 HE1 -0.01 -0.02 -0.09 -0.04 7.75 7.58 2flmB1 VAL 32 H -0.23 0.94 0.48 -0.55 8.24 8.88 2flmB1 VAL 32 HA -0.01 0.30 1.08 -0.75 4.13 4.74 2flmB1 VAL 32 HB 0.15 -0.08 0.15 -0.04 2.12 2.29 2flmB1 VAL 32 HG13 0.19 0.01 -0.14 -0.04 0.97 0.99 2flmB1 VAL 32 HG23 0.00 -0.01 -0.20 -0.04 0.95 0.70 2flmB1 PHE 33 H 0.17 0.72 0.40 -0.55 8.34 9.08 2flmB1 PHE 33 HA 0.23 0.24 0.84 -0.75 4.62 5.18 2flmB1 PHE 33 HB2 -0.16 -0.08 -0.03 -0.04 3.15 2.84 2flmB1 PHE 33 HB3 0.30 0.00 -0.19 -0.04 3.06 3.14 2flmB1 PHE 33 HD2 -0.05 0.06 -0.38 -0.04 7.28 6.87 2flmB1 PHE 33 HE2 -0.04 -0.00 -0.13 -0.04 7.38 7.17 2flmB1 PHE 33 HZ -0.11 -0.02 -0.10 -0.04 7.32 7.05 2flmB1 ARG 34 H 0.33 0.63 0.24 -0.55 8.46 9.10 2flmB1 ARG 34 HA -0.24 0.24 1.02 -0.75 4.34 4.61 2flmB1 ARG 34 HB2 -0.42 -0.01 -0.04 -0.04 1.90 1.39 2flmB1 ARG 34 HB3 0.01 -0.01 0.05 -0.04 1.80 1.82 2flmB1 ARG 34 HG2 -0.27 0.11 -0.14 -0.04 1.67 1.33 2flmB1 ARG 34 HG3 -0.92 0.02 0.02 -0.04 1.67 0.75 2flmB1 ARG 34 HD2 -0.16 0.01 -0.04 -0.04 3.22 3.00 2flmB1 ARG 34 HD3 -0.05 -0.06 -0.04 -0.04 3.22 3.03 2flmB1 LYS 35 H -0.20 0.63 0.31 -0.55 8.42 8.62 2flmB1 LYS 35 HA -0.48 0.17 0.64 -0.75 4.32 3.89 2flmB1 LYS 35 HB2 -0.45 0.01 0.08 -0.04 1.87 1.47 2flmB1 LYS 35 HB3 -0.33 -0.07 0.09 -0.04 1.79 1.43 2flmB1 LYS 35 HG2 -0.51 0.06 -0.08 -0.04 1.46 0.88 2flmB1 LYS 35 HG3 -1.32 0.04 -0.17 -0.04 1.46 -0.03 2flmB1 LYS 35 HD2 -0.49 -0.05 -0.07 -0.04 1.69 1.04 2flmB1 LYS 35 HD3 -0.34 -0.03 -0.05 -0.04 1.68 1.23 2flmB1 LYS 35 HE2 -0.62 0.13 -0.03 -0.04 2.99 2.42 2flmB1 LYS 35 HE3 -0.73 -0.03 -0.09 -0.04 2.99 2.10 2flmB1 ALA 36 H -0.24 0.67 0.31 -0.55 8.40 8.59 2flmB1 ALA 36 HA -0.10 0.17 0.65 -0.75 4.34 4.31 2flmB1 ALA 36 HB3 -0.06 -0.02 0.07 -0.04 1.41 1.36 2flmB1 ALA 37 H -0.08 0.18 0.17 -0.55 8.40 8.13 2flmB1 ALA 37 HA -0.10 0.13 0.27 -0.75 4.34 3.89 2flmB1 ALA 37 HB3 -0.06 0.02 0.12 -0.04 1.41 1.46 2flmB1 ASP 38 H -0.09 0.00 -0.38 -0.55 8.40 7.39 2flmB1 ASP 38 HA -0.08 0.21 0.74 -0.75 4.63 4.75 2flmB1 ASP 38 HB2 -0.06 0.05 0.15 -0.04 2.71 2.81 2flmB1 ASP 38 HB3 -0.05 -0.00 0.04 -0.04 2.70 2.65 2flmB1 ASP 39 H -0.17 0.58 -0.38 -0.55 8.40 7.88 2flmB1 ASP 39 HA -0.32 0.09 0.27 -0.75 4.63 3.91 2flmB1 ASP 39 HB2 -0.14 0.17 -0.12 -0.04 2.71 2.57 2flmB1 ASP 39 HB3 -0.22 -0.05 0.17 -0.04 2.70 2.56 2flmB1 THR 40 H -0.18 -0.06 -0.44 -0.55 8.28 7.04 2flmB1 THR 40 HA -0.26 0.21 0.85 -0.75 4.39 4.43 2flmB1 THR 40 HB -0.04 0.03 0.05 -0.04 4.32 4.31 2flmB1 THR 40 HG23 -0.07 0.03 -0.08 -0.04 1.22 1.06 2flmB1 TRP 41 H 0.02 0.16 0.10 -0.55 7.97 7.70 2flmB1 TRP 41 HA -0.02 0.24 0.78 -0.75 4.62 4.86 2flmB1 TRP 41 HB2 -0.27 -0.03 0.12 -0.04 3.23 3.01 2flmB1 TRP 41 HB3 -0.26 0.00 -0.12 -0.04 3.23 2.82 2flmB1 TRP 41 HD1 -0.18 -0.01 -0.02 -0.04 7.22 6.96 2flmB1 TRP 41 HE1 -0.08 0.00 -0.08 -0.04 10.20 9.99 2flmB1 TRP 41 HE3 0.01 0.04 -0.54 -0.04 7.59 7.06 2flmB1 TRP 41 HZ2 -0.04 -0.01 -0.14 -0.04 7.44 7.21 2flmB1 TRP 41 HZ3 -0.12 0.10 -0.39 -0.04 7.13 6.67 2flmB1 TRP 41 HH2 -0.07 -0.01 -0.30 -0.04 7.19 6.77 2flmB1 GLU 42 H 0.27 0.73 0.28 -0.55 8.60 9.32 2flmB1 GLU 42 HA 0.24 0.19 0.96 -0.75 4.29 4.93 2flmB1 GLU 42 HB2 0.13 0.03 0.08 -0.04 2.09 2.29 2flmB1 GLU 42 HB3 0.10 -0.10 0.01 -0.04 1.99 1.96 2flmB1 GLU 42 HG2 0.13 0.08 0.06 -0.04 2.34 2.57 2flmB1 GLU 42 HG3 0.21 0.10 -0.13 -0.04 2.34 2.48 2flmB1 PRO 43 HA -0.02 0.06 0.51 -0.51 4.44 4.48 2flmB1 PRO 43 HB2 0.08 0.02 0.03 -0.04 2.28 2.37 2flmB1 PRO 43 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 2flmB1 PRO 43 HG2 0.15 0.02 0.08 -0.04 2.03 2.24 2flmB1 PRO 43 HG3 0.32 0.03 0.08 -0.04 2.03 2.42 2flmB1 PRO 43 HD2 0.16 0.07 0.22 -0.04 3.68 4.09 2flmB1 PRO 43 HD3 0.27 0.22 0.27 -0.04 3.65 4.37 2flmB1 PHE 44 H -0.05 0.41 0.45 -0.55 8.34 8.60 2flmB1 PHE 44 HA 0.05 0.16 0.95 -0.75 4.62 5.02 2flmB1 PHE 44 HB2 0.15 -0.01 -0.18 -0.04 3.15 3.07 2flmB1 PHE 44 HB3 0.09 -0.02 -0.33 -0.04 3.06 2.76 2flmB1 PHE 44 HD2 0.11 -0.01 -0.14 -0.04 7.28 7.20 2flmB1 PHE 44 HE2 0.10 0.02 -0.13 -0.04 7.38 7.33 2flmB1 PHE 44 HZ 0.28 -0.06 -0.32 -0.04 7.32 7.17 2flmB1 ALA 45 H -0.06 0.43 0.41 -0.55 8.40 8.64 2flmB1 ALA 45 HA -0.19 0.12 0.69 -0.75 4.34 4.21 2flmB1 ALA 45 HB3 -0.14 0.04 -0.02 -0.04 1.41 1.26 2flmB1 SER 46 H -0.16 0.34 0.28 -0.55 8.46 8.38 2flmB1 SER 46 HA -0.24 0.16 0.54 -0.75 4.49 4.20 2flmB1 SER 46 HB2 -0.73 0.10 0.33 -0.04 3.95 3.61 2flmB1 SER 46 HB3 -0.41 -0.02 0.11 -0.04 3.93 3.57 2flmB1 GLY 47 H -0.25 0.58 0.44 -0.55 8.43 8.65 2flmB1 GLY 47 HA2 -0.12 0.04 0.40 -0.51 4.01 3.82 2flmB1 GLY 47 HA3 -0.11 0.10 0.45 -0.51 4.01 3.95 2flmB1 LYS 48 H -0.07 0.23 0.18 -0.55 8.42 8.21 2flmB1 LYS 48 HA -0.06 0.32 0.73 -0.75 4.32 4.55 2flmB1 LYS 48 HB2 -0.04 -0.02 0.04 -0.04 1.87 1.81 2flmB1 LYS 48 HB3 -0.03 0.01 -0.11 -0.04 1.79 1.61 2flmB1 LYS 48 HG2 -0.03 0.01 -0.27 -0.04 1.46 1.13 2flmB1 LYS 48 HG3 -0.05 -0.07 -0.27 -0.04 1.46 1.03 2flmB1 LYS 48 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.56 2flmB1 LYS 48 HD3 -0.02 0.03 -0.08 -0.04 1.68 1.58 2flmB1 LYS 48 HE2 -0.00 -0.05 -0.07 -0.04 2.99 2.83 2flmB1 LYS 48 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 2flmB1 THR 49 H -0.07 0.40 0.16 -0.55 8.28 8.22 2flmB1 THR 49 HA -0.07 0.14 0.29 -0.75 4.39 3.99 2flmB1 THR 49 HB -0.08 -0.11 -0.17 -0.04 4.32 3.92 2flmB1 THR 49 HG23 -0.11 0.04 -0.12 -0.04 1.22 0.99 2flmB1 SER 50 H -0.04 0.59 0.27 -0.55 8.46 8.73 2flmB1 SER 50 HA -0.02 0.19 0.60 -0.75 4.49 4.51 2flmB1 SER 50 HB2 0.01 -0.06 0.26 -0.04 3.95 4.12 2flmB1 SER 50 HB3 0.01 0.18 0.25 -0.04 3.93 4.33 2flmB1 GLU 51 H -0.00 0.19 0.19 -0.55 8.60 8.43 2flmB1 GLU 51 HA -0.01 0.13 0.50 -0.75 4.29 4.17 2flmB1 GLU 51 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.15 2flmB1 GLU 51 HB3 -0.00 0.07 0.08 -0.04 1.99 2.09 2flmB1 GLU 51 HG2 -0.00 -0.05 0.10 -0.04 2.34 2.34 2flmB1 GLU 51 HG3 -0.00 0.03 0.07 -0.04 2.34 2.40 2flmB1 SER 52 H 0.00 -0.00 -0.27 -0.55 8.46 7.65 2flmB1 SER 52 HA -0.00 0.24 0.73 -0.75 4.49 4.71 2flmB1 SER 52 HB2 0.01 0.07 0.13 -0.04 3.95 4.12 2flmB1 SER 52 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 2flmB1 GLY 53 H -0.03 0.55 -0.52 -0.55 8.43 7.88 2flmB1 GLY 53 HA2 -0.07 0.22 0.20 -0.51 4.01 3.85 2flmB1 GLY 53 HA3 -0.06 0.12 0.61 -0.51 4.01 4.17 2flmB1 GLU 54 H -0.03 -0.07 -0.19 -0.55 8.60 7.76 2flmB1 GLU 54 HA -0.13 0.40 1.21 -0.75 4.29 5.01 2flmB1 GLU 54 HB2 0.01 -0.11 -0.02 -0.04 2.09 1.94 2flmB1 GLU 54 HB3 -0.36 0.04 -0.04 -0.04 1.99 1.58 2flmB1 GLU 54 HG2 -0.07 0.04 -0.14 -0.04 2.34 2.13 2flmB1 GLU 54 HG3 -0.02 0.10 -0.30 -0.04 2.34 2.08 2flmB1 LEU 55 H -0.25 0.76 0.32 -0.55 8.37 8.65 2flmB1 LEU 55 HA -0.10 0.14 0.99 -0.75 4.35 4.62 2flmB1 LEU 55 HB2 -0.11 -0.01 -0.23 -0.04 1.64 1.25 2flmB1 LEU 55 HB3 -0.13 -0.03 0.13 -0.04 1.64 1.56 2flmB1 LEU 55 HG -0.10 -0.03 -0.28 -0.04 1.64 1.19 2flmB1 LEU 55 HD13 -0.07 0.06 -0.07 -0.04 0.93 0.81 2flmB1 LEU 55 HD23 -0.10 -0.01 -0.30 -0.04 0.89 0.43 2flmB1 HIS 56 H -0.01 0.17 0.09 -0.55 8.41 8.12 2flmB1 HIS 56 HA -0.05 0.16 0.84 -0.75 4.63 4.83 2flmB1 HIS 56 HB2 -0.04 0.01 0.05 -0.04 3.26 3.25 2flmB1 HIS 56 HB3 -0.04 0.01 0.11 -0.04 3.20 3.25 2flmB1 HIS 56 HD2 -0.03 -0.01 -0.10 -0.04 6.97 6.78 2flmB1 HIS 56 HE1 -0.03 0.04 -0.07 -0.04 7.75 7.64 2flmB1 GLY 57 H 0.07 0.17 0.19 -0.55 8.43 8.31 2flmB1 GLY 57 HA2 -0.00 0.07 0.36 -0.51 4.01 3.93 2flmB1 GLY 57 HA3 -0.00 0.08 0.36 -0.51 4.01 3.93 2flmB1 LEU 58 H -0.05 0.11 -0.25 -0.55 8.37 7.63 2flmB1 LEU 58 HA -0.08 0.09 0.31 -0.75 4.35 3.92 2flmB1 LEU 58 HB2 -0.08 0.07 -0.01 -0.04 1.64 1.58 2flmB1 LEU 58 HB3 -0.05 -0.02 -0.17 -0.04 1.64 1.37 2flmB1 LEU 58 HG -0.08 0.02 -0.24 -0.04 1.64 1.30 2flmB1 LEU 58 HD13 -0.07 -0.01 -0.22 -0.04 0.93 0.59 2flmB1 LEU 58 HD23 -0.09 -0.00 -0.25 -0.04 0.89 0.51 2flmB1 THR 59 H -0.06 0.12 -0.14 -0.55 8.28 7.65 2flmB1 THR 59 HA -0.09 0.17 0.65 -0.75 4.39 4.37 2flmB1 THR 59 HB 0.04 0.08 -0.38 -0.04 4.32 4.02 2flmB1 THR 59 HG23 -0.15 -0.00 -0.24 -0.04 1.22 0.79 2flmB1 THR 60 H 0.06 0.19 0.19 -0.55 8.28 8.16 2flmB1 THR 60 HA 0.03 0.30 0.94 -0.75 4.39 4.90 2flmB1 THR 60 HB 0.04 -0.06 0.15 -0.04 4.32 4.40 2flmB1 THR 60 HG23 0.00 0.04 -0.09 -0.04 1.22 1.13 2flmB1 GLU 61 H 0.07 0.22 0.17 -0.55 8.60 8.52 2flmB1 GLU 61 HA 0.19 0.18 0.39 -0.75 4.29 4.30 2flmB1 GLU 61 HB2 0.07 -0.08 0.13 -0.04 2.09 2.17 2flmB1 GLU 61 HB3 0.09 0.06 -0.01 -0.04 1.99 2.09 2flmB1 GLU 61 HG2 0.08 0.02 0.07 -0.04 2.34 2.47 2flmB1 GLU 61 HG3 0.06 0.00 0.04 -0.04 2.34 2.40 2flmB1 GLU 62 H 0.08 0.01 -0.20 -0.55 8.60 7.94 2flmB1 GLU 62 HA 0.08 0.11 0.29 -0.75 4.29 4.02 2flmB1 GLU 62 HB2 0.05 -0.03 0.07 -0.04 2.09 2.14 2flmB1 GLU 62 HB3 0.06 -0.03 0.03 -0.04 1.99 2.01 2flmB1 GLU 62 HG2 0.04 0.00 -0.04 -0.04 2.34 2.30 2flmB1 GLU 62 HG3 0.05 0.05 0.00 -0.04 2.34 2.40 2flmB1 GLU 63 H 0.13 -0.01 -0.27 -0.55 8.60 7.90 2flmB1 GLU 63 HA 0.17 0.11 0.58 -0.75 4.29 4.39 2flmB1 GLU 63 HB2 0.17 -0.08 0.10 -0.04 2.09 2.25 2flmB1 GLU 63 HB3 0.15 0.06 0.08 -0.04 1.99 2.24 2flmB1 GLU 63 HG2 0.04 0.05 0.01 -0.04 2.34 2.40 2flmB1 GLU 63 HG3 0.06 -0.14 -0.01 -0.04 2.34 2.21 2flmB1 PHE 64 H 0.33 0.32 -0.31 -0.55 8.34 8.13 2flmB1 PHE 64 HA 0.20 0.07 0.38 -0.75 4.62 4.51 2flmB1 PHE 64 HB2 0.15 -0.07 -0.03 -0.04 3.15 3.15 2flmB1 PHE 64 HB3 0.08 0.00 0.12 -0.04 3.06 3.22 2flmB1 PHE 64 HD2 -0.20 0.01 -0.08 -0.04 7.28 6.97 2flmB1 PHE 64 HE2 -0.91 0.01 -0.12 -0.04 7.38 6.32 2flmB1 PHE 64 HZ -0.45 -0.05 -0.13 -0.04 7.32 6.66 2flmB1 VAL 65 H 0.13 0.37 0.06 -0.55 8.24 8.24 2flmB1 VAL 65 HA -0.02 0.08 0.48 -0.75 4.13 3.91 2flmB1 VAL 65 HB -0.00 -0.10 0.12 -0.04 2.12 2.09 2flmB1 VAL 65 HG13 0.06 0.01 -0.05 -0.04 0.97 0.95 2flmB1 VAL 65 HG23 0.01 0.06 -0.05 -0.04 0.95 0.93 2flmB1 GLU 66 H -0.05 0.04 0.10 -0.55 8.60 8.14 2flmB1 GLU 66 HA -0.10 0.09 0.35 -0.75 4.29 3.88 2flmB1 GLU 66 HB2 -0.03 -0.06 0.10 -0.04 2.09 2.06 2flmB1 GLU 66 HB3 -0.03 0.04 0.06 -0.04 1.99 2.01 2flmB1 GLU 66 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.25 2flmB1 GLU 66 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.32 2flmB1 GLY 67 H -0.07 0.35 0.39 -0.55 8.43 8.55 2flmB1 GLY 67 HA2 -0.14 -0.02 0.29 -0.51 4.01 3.63 2flmB1 GLY 67 HA3 -0.27 0.18 0.70 -0.51 4.01 4.12 2flmB1 ILE 68 H -0.27 0.19 0.23 -0.55 8.25 7.85 2flmB1 ILE 68 HA -0.14 0.24 1.01 -0.75 4.18 4.54 2flmB1 ILE 68 HB -0.13 -0.05 0.14 -0.04 1.89 1.81 2flmB1 ILE 68 HG12 -0.04 0.01 -0.10 -0.04 1.49 1.32 2flmB1 ILE 68 HG13 -0.10 -0.05 -0.02 -0.04 1.21 1.00 2flmB1 ILE 68 HG23 0.14 0.00 -0.19 -0.04 0.93 0.84 2flmB1 ILE 68 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.75 2flmB1 TYR 69 H -0.28 0.78 0.45 -0.55 8.29 8.69 2flmB1 TYR 69 HA -0.00 0.28 1.18 -0.75 4.56 5.26 2flmB1 TYR 69 HB2 -1.12 -0.03 0.03 -0.04 3.06 1.90 2flmB1 TYR 69 HB3 -0.28 0.01 -0.01 -0.04 2.98 2.66 2flmB1 TYR 69 HD2 -0.46 0.02 -0.16 -0.04 7.15 6.50 2flmB1 TYR 69 HE2 -1.12 0.06 -0.15 -0.04 6.85 5.59 2flmB1 LYS 70 H 0.02 0.64 0.34 -0.55 8.42 8.87 2flmB1 LYS 70 HA -0.15 0.27 1.09 -0.75 4.32 4.77 2flmB1 LYS 70 HB2 -1.56 0.01 -0.10 -0.04 1.87 0.17 2flmB1 LYS 70 HB3 -0.95 -0.05 0.04 -0.04 1.79 0.78 2flmB1 LYS 70 HG2 -0.29 -0.03 -0.43 -0.04 1.46 0.68 2flmB1 LYS 70 HG3 -0.30 0.02 -0.15 -0.04 1.46 0.98 2flmB1 LYS 70 HD2 -0.48 -0.02 -0.15 -0.04 1.69 0.99 2flmB1 LYS 70 HD3 -0.80 0.01 -0.13 -0.04 1.68 0.72 2flmB1 LYS 70 HE2 -3.12 0.00 -0.13 -0.04 2.99 -0.29 2flmB1 LYS 70 HE3 -1.13 -0.02 -0.15 -0.04 2.99 1.65 2flmB1 VAL 71 H 0.05 0.82 0.35 -0.55 8.24 8.91 2flmB1 VAL 71 HA 0.05 0.23 0.97 -0.75 4.13 4.63 2flmB1 VAL 71 HB 0.10 -0.04 0.14 -0.04 2.12 2.27 2flmB1 VAL 71 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 2flmB1 VAL 71 HG23 0.21 0.01 -0.16 -0.04 0.95 0.96 2flmB1 GLU 72 H 0.06 0.87 0.36 -0.55 8.60 9.34 2flmB1 GLU 72 HA -0.06 0.21 1.01 -0.75 4.29 4.69 2flmB1 GLU 72 HB2 -0.01 -0.01 -0.05 -0.04 2.09 1.99 2flmB1 GLU 72 HB3 0.09 -0.06 0.12 -0.04 1.99 2.10 2flmB1 GLU 72 HG2 -0.21 -0.04 -0.16 -0.04 2.34 1.89 2flmB1 GLU 72 HG3 -0.39 0.04 -0.02 -0.04 2.34 1.94 2flmB1 ILE 73 H -0.05 0.88 0.39 -0.55 8.25 8.92 2flmB1 ILE 73 HA -0.02 0.29 1.02 -0.75 4.18 4.71 2flmB1 ILE 73 HB -0.11 -0.10 0.12 -0.04 1.89 1.75 2flmB1 ILE 73 HG12 -0.06 0.06 -0.23 -0.04 1.49 1.21 2flmB1 ILE 73 HG13 -0.05 -0.03 -0.46 -0.04 1.21 0.63 2flmB1 ILE 73 HG23 -0.11 -0.00 -0.20 -0.04 0.93 0.58 2flmB1 ILE 73 HD13 -0.08 -0.00 -0.18 -0.04 0.88 0.58 2flmB1 ASP 74 H 0.01 0.80 0.22 -0.55 8.40 8.88 2flmB1 ASP 74 HA 0.05 0.10 0.59 -0.75 4.63 4.61 2flmB1 ASP 74 HB2 0.05 0.06 0.10 -0.04 2.71 2.88 2flmB1 ASP 74 HB3 0.04 -0.02 0.32 -0.04 2.70 2.99 2flmB1 THR 75 H 0.03 0.44 0.18 -0.55 8.28 8.38 2flmB1 THR 75 HA -0.03 0.08 0.40 -0.75 4.39 4.08 2flmB1 THR 75 HB 0.28 0.03 -0.05 -0.04 4.32 4.54 2flmB1 THR 75 HG23 -0.07 0.03 -0.08 -0.04 1.22 1.06 2flmB1 LYS 76 H 0.11 0.17 -0.13 -0.55 8.42 8.01 2flmB1 LYS 76 HA 0.23 0.10 0.43 -0.75 4.32 4.33 2flmB1 LYS 76 HB2 0.09 0.19 0.08 -0.04 1.87 2.19 2flmB1 LYS 76 HB3 0.08 -0.06 0.11 -0.04 1.79 1.88 2flmB1 LYS 76 HG2 0.07 -0.06 -0.10 -0.04 1.46 1.33 2flmB1 LYS 76 HG3 0.06 0.08 0.04 -0.04 1.46 1.60 2flmB1 LYS 76 HD2 0.02 0.04 0.09 -0.04 1.69 1.80 2flmB1 LYS 76 HD3 0.03 -0.05 0.01 -0.04 1.68 1.62 2flmB1 LYS 76 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2flmB1 LYS 76 HE3 -0.02 0.10 -0.04 -0.04 2.99 2.99 2flmB1 SER 77 H 0.07 0.11 -0.17 -0.55 8.46 7.93 2flmB1 SER 77 HA 0.05 0.07 0.45 -0.75 4.49 4.30 2flmB1 SER 77 HB2 0.04 0.07 0.08 -0.04 3.95 4.10 2flmB1 SER 77 HB3 0.03 0.04 0.04 -0.04 3.93 4.00 2flmB1 TYR 78 H 0.09 0.19 -0.37 -0.55 8.29 7.65 2flmB1 TYR 78 HA -0.15 0.08 0.31 -0.75 4.56 4.05 2flmB1 TYR 78 HB2 -0.24 0.01 0.06 -0.04 3.06 2.85 2flmB1 TYR 78 HB3 -0.47 0.09 0.14 -0.04 2.98 2.70 2flmB1 TYR 78 HD2 -1.08 0.06 -0.14 -0.04 7.15 5.95 2flmB1 TYR 78 HE2 -0.77 -0.03 -0.06 -0.04 6.85 5.95 2flmB1 TRP 79 H 0.06 0.51 -0.09 -0.55 7.97 7.90 2flmB1 TRP 79 HA -0.14 0.00 0.40 -0.75 4.62 4.13 2flmB1 TRP 79 HB2 0.04 0.09 0.12 -0.04 3.23 3.44 2flmB1 TRP 79 HB3 0.02 0.05 -0.10 -0.04 3.23 3.16 2flmB1 TRP 79 HD1 0.11 0.05 -0.11 -0.04 7.22 7.24 2flmB1 TRP 79 HE1 0.15 -0.00 -0.17 -0.04 10.20 10.13 2flmB1 TRP 79 HE3 -0.01 0.05 -0.04 -0.04 7.59 7.54 2flmB1 TRP 79 HZ2 0.15 -0.08 -0.57 -0.04 7.44 6.91 2flmB1 TRP 79 HZ3 0.08 0.01 -0.04 -0.04 7.13 7.14 2flmB1 TRP 79 HH2 0.15 -0.14 -0.02 -0.04 7.19 7.15 2flmB1 LYS 80 H 0.15 0.54 -0.02 -0.55 8.42 8.53 2flmB1 LYS 80 HA 0.09 0.06 0.41 -0.75 4.32 4.12 2flmB1 LYS 80 HB2 0.06 0.03 0.16 -0.04 1.87 2.07 2flmB1 LYS 80 HB3 0.04 -0.06 0.04 -0.04 1.79 1.77 2flmB1 LYS 80 HG2 0.07 0.01 0.04 -0.04 1.46 1.54 2flmB1 LYS 80 HG3 0.11 0.13 0.14 -0.04 1.46 1.80 2flmB1 LYS 80 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 2flmB1 LYS 80 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.63 2flmB1 LYS 80 HE2 0.03 -0.00 0.02 -0.04 2.99 3.00 2flmB1 LYS 80 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 2flmB1 ALA 81 H -0.03 0.54 -0.32 -0.55 8.40 8.04 2flmB1 ALA 81 HA -0.02 0.01 0.43 -0.75 4.34 4.01 2flmB1 ALA 81 HB3 -0.07 0.00 0.11 -0.04 1.41 1.41 2flmB1 LEU 82 H -0.07 0.33 -0.40 -0.55 8.37 7.67 2flmB1 LEU 82 HA -0.04 0.12 0.80 -0.75 4.35 4.46 2flmB1 LEU 82 HB2 0.04 0.09 0.12 -0.04 1.64 1.86 2flmB1 LEU 82 HB3 0.03 -0.08 0.12 -0.04 1.64 1.67 2flmB1 LEU 82 HG -0.43 0.13 -0.01 -0.04 1.64 1.29 2flmB1 LEU 82 HD13 -0.55 -0.04 -0.05 -0.04 0.93 0.25 2flmB1 LEU 82 HD23 -0.11 -0.00 0.00 -0.04 0.89 0.74 2flmB1 GLY 83 H 0.03 0.52 -0.31 -0.55 8.43 8.12 2flmB1 GLY 83 HA2 0.03 0.03 0.28 -0.51 4.01 3.85 2flmB1 GLY 83 HA3 0.03 0.02 0.47 -0.51 4.01 4.02 2flmB1 ILE 84 H 0.11 0.51 -0.03 -0.55 8.25 8.30 2flmB1 ILE 84 HA 0.05 0.14 0.90 -0.75 4.18 4.52 2flmB1 ILE 84 HB 0.31 0.01 -0.02 -0.04 1.89 2.15 2flmB1 ILE 84 HG12 0.06 -0.00 -0.11 -0.04 1.49 1.40 2flmB1 ILE 84 HG13 0.11 0.11 -0.54 -0.04 1.21 0.85 2flmB1 ILE 84 HG23 -0.13 -0.02 -0.24 -0.04 0.93 0.50 2flmB1 ILE 84 HD13 0.26 -0.02 -0.07 -0.04 0.88 1.00 2flmB1 SER 85 H 0.02 0.14 0.08 -0.55 8.46 8.15 2flmB1 SER 85 HA 0.03 0.14 0.52 -0.75 4.49 4.42 2flmB1 SER 85 HB2 0.02 -0.01 0.05 -0.04 3.95 3.98 2flmB1 SER 85 HB3 0.03 -0.05 0.12 -0.04 3.93 3.99 2flmB1 PRO 86 HA -0.31 0.13 0.83 -0.51 4.44 4.58 2flmB1 PRO 86 HB2 0.10 -0.00 -0.04 -0.04 2.28 2.29 2flmB1 PRO 86 HB3 0.13 -0.03 0.05 -0.04 2.02 2.12 2flmB1 PRO 86 HG2 0.08 0.06 0.05 -0.04 2.03 2.17 2flmB1 PRO 86 HG3 0.25 0.06 0.16 -0.04 2.03 2.46 2flmB1 PRO 86 HD2 0.02 0.06 0.22 -0.04 3.68 3.93 2flmB1 PRO 86 HD3 0.10 0.34 0.33 -0.04 3.65 4.38 2flmB1 PHE 87 H -0.32 0.59 0.30 -0.55 8.34 8.35 2flmB1 PHE 87 HA -0.40 0.10 0.58 -0.75 4.62 4.14 2flmB1 PHE 87 HB2 -1.26 -0.03 0.13 -0.04 3.15 1.96 2flmB1 PHE 87 HB3 -0.63 0.01 0.25 -0.04 3.06 2.64 2flmB1 PHE 87 HD2 -0.87 -0.01 -0.05 -0.04 7.28 6.31 2flmB1 PHE 87 HE2 -0.11 -0.02 -0.01 -0.04 7.38 7.20 2flmB1 PHE 87 HZ -0.05 -0.02 0.00 -0.04 7.32 7.21 2flmB1 HIS 88 H 0.09 0.09 0.02 -0.55 8.41 8.07 2flmB1 HIS 88 HA -0.26 0.13 0.42 -0.75 4.63 4.17 2flmB1 HIS 88 HB2 0.09 -0.05 -0.05 -0.04 3.26 3.21 2flmB1 HIS 88 HB3 -0.00 0.10 0.09 -0.04 3.20 3.34 2flmB1 HIS 88 HD2 0.27 0.01 0.02 -0.04 6.97 7.22 2flmB1 HIS 88 HE1 0.21 0.01 -0.52 -0.04 7.75 7.40 2flmB1 GLU 89 H -0.16 0.14 0.19 -0.55 8.60 8.23 2flmB1 GLU 89 HA -0.05 0.17 0.67 -0.75 4.29 4.32 2flmB1 GLU 89 HB2 -0.35 -0.03 0.13 -0.04 2.09 1.81 2flmB1 GLU 89 HB3 -0.06 -0.01 -0.00 -0.04 1.99 1.88 2flmB1 GLU 89 HG2 -0.16 0.03 0.05 -0.04 2.34 2.23 2flmB1 GLU 89 HG3 -0.09 -0.00 0.03 -0.04 2.34 2.24 2flmB1 HIS 90 H -0.30 0.27 0.07 -0.55 8.41 7.91 2flmB1 HIS 90 HA -0.02 -0.12 0.43 -0.75 4.63 4.17 2flmB1 HIS 90 HB2 -0.06 0.11 0.12 -0.04 3.26 3.39 2flmB1 HIS 90 HB3 -0.02 0.09 0.12 -0.04 3.20 3.34 2flmB1 HIS 90 HD2 -0.03 0.06 -0.24 -0.04 6.97 6.72 2flmB1 HIS 90 HE1 -0.03 0.01 -0.14 -0.04 7.75 7.55 2flmB1 ALA 91 H -0.05 0.52 0.39 -0.55 8.40 8.72 2flmB1 ALA 91 HA -0.73 0.17 0.91 -0.75 4.34 3.94 2flmB1 ALA 91 HB3 -0.71 0.01 0.06 -0.04 1.41 0.72 2flmB1 GLU 92 H -0.07 0.30 0.19 -0.55 8.60 8.48 2flmB1 GLU 92 HA -0.02 0.29 0.96 -0.75 4.29 4.77 2flmB1 GLU 92 HB2 0.13 -0.03 -0.19 -0.04 2.09 1.97 2flmB1 GLU 92 HB3 0.12 -0.01 0.01 -0.04 1.99 2.07 2flmB1 GLU 92 HG2 -0.01 -0.02 -0.27 -0.04 2.34 2.00 2flmB1 GLU 92 HG3 -0.13 0.02 -0.10 -0.04 2.34 2.09 2flmB1 VAL 93 H 0.03 0.63 0.30 -0.55 8.24 8.64 2flmB1 VAL 93 HA 0.13 0.14 0.78 -0.75 4.13 4.43 2flmB1 VAL 93 HB 0.12 -0.05 0.09 -0.04 2.12 2.25 2flmB1 VAL 93 HG13 0.13 0.01 -0.16 -0.04 0.97 0.91 2flmB1 VAL 93 HG23 0.07 0.00 -0.27 -0.04 0.95 0.72 2flmB1 VAL 94 H 0.15 0.22 0.12 -0.55 8.24 8.18 2flmB1 VAL 94 HA 0.09 0.36 1.13 -0.75 4.13 4.95 2flmB1 VAL 94 HB 0.13 -0.02 0.07 -0.04 2.12 2.26 2flmB1 VAL 94 HG13 0.22 0.02 -0.15 -0.04 0.97 1.02 2flmB1 VAL 94 HG23 -0.01 -0.02 -0.15 -0.04 0.95 0.72 2flmB1 PHE 95 H -0.08 0.68 0.38 -0.55 8.34 8.77 2flmB1 PHE 95 HA 0.08 0.10 0.84 -0.75 4.62 4.88 2flmB1 PHE 95 HB2 0.07 0.05 0.02 -0.04 3.15 3.25 2flmB1 PHE 95 HB3 0.07 0.01 -0.35 -0.04 3.06 2.75 2flmB1 PHE 95 HD2 -0.00 0.07 -0.43 -0.04 7.28 6.88 2flmB1 PHE 95 HE2 -0.25 0.01 -0.20 -0.04 7.38 6.90 2flmB1 PHE 95 HZ -0.15 0.01 -0.16 -0.04 7.32 6.97 2flmB1 THR 96 H 0.21 0.15 0.17 -0.55 8.28 8.26 2flmB1 THR 96 HA -0.03 0.25 1.00 -0.75 4.39 4.86 2flmB1 THR 96 HB 0.10 -0.03 0.11 -0.04 4.32 4.46 2flmB1 THR 96 HG23 0.02 0.01 -0.19 -0.04 1.22 1.02 2flmB1 ALA 97 H -0.02 0.69 0.37 -0.55 8.40 8.90 2flmB1 ALA 97 HA 0.01 0.12 0.74 -0.75 4.34 4.46 2flmB1 ALA 97 HB3 -0.35 0.01 0.01 -0.04 1.41 1.04 2flmB1 ASN 98 H 0.33 0.34 0.19 -0.55 8.53 8.84 2flmB1 ASN 98 HA 0.06 0.09 0.78 -0.75 4.76 4.93 2flmB1 ASN 98 HB2 0.14 0.08 0.02 -0.04 2.88 3.08 2flmB1 ASN 98 HB3 0.08 -0.07 0.01 -0.04 2.79 2.76 2flmB1 ASN 98 HD21 0.12 -0.03 -0.10 -0.04 7.03 6.98 2flmB1 ASN 98 HD22 0.18 0.05 -0.04 -0.04 7.74 7.88 2flmB1 ASP 99 H 0.05 0.12 0.06 -0.55 8.40 8.09 2flmB1 ASP 99 HA 0.07 0.20 0.28 -0.75 4.63 4.43 2flmB1 ASP 99 HB2 0.03 -0.02 0.11 -0.04 2.71 2.79 2flmB1 ASP 99 HB3 0.03 0.02 0.07 -0.04 2.70 2.78 2flmB1 PRO 102 HA -0.04 -0.09 0.17 -0.51 4.44 3.98 2flmB1 PRO 102 HB2 -0.10 -0.07 -0.54 -0.04 2.28 1.53 2flmB1 PRO 102 HB3 -0.05 -0.08 -0.09 -0.04 2.02 1.76 2flmB1 PRO 102 HG2 -0.11 0.06 -0.23 -0.04 2.03 1.71 2flmB1 PRO 102 HG3 -0.05 -0.01 -0.02 -0.04 2.03 1.91 2flmB1 PRO 102 HD2 -0.04 -0.01 0.04 -0.04 3.68 3.63 2flmB1 PRO 102 HD3 -0.02 -0.03 0.02 -0.04 3.65 3.57 2flmB1 ARG 103 H -0.06 0.08 0.01 -0.55 8.46 7.94 2flmB1 ARG 103 HA 0.02 0.23 0.08 -0.75 4.34 3.92 2flmB1 ARG 103 HB2 0.08 0.02 0.06 -0.04 1.90 2.02 2flmB1 ARG 103 HB3 0.03 -0.02 -0.07 -0.04 1.80 1.71 2flmB1 ARG 103 HG2 -0.00 -0.10 0.11 -0.04 1.67 1.63 2flmB1 ARG 103 HG3 0.02 0.07 -0.10 -0.04 1.67 1.62 2flmB1 ARG 103 HD2 0.05 0.02 -0.01 -0.04 3.22 3.24 2flmB1 ARG 103 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 2flmB1 ARG 104 H -0.13 0.48 0.17 -0.55 8.46 8.42 2flmB1 ARG 104 HA 0.05 0.32 1.21 -0.75 4.34 5.17 2flmB1 ARG 104 HB2 -0.05 -0.05 0.12 -0.04 1.90 1.88 2flmB1 ARG 104 HB3 -0.01 0.04 -0.08 -0.04 1.80 1.70 2flmB1 ARG 104 HG2 0.02 0.18 -0.08 -0.04 1.67 1.75 2flmB1 ARG 104 HG3 0.01 -0.12 -0.27 -0.04 1.67 1.25 2flmB1 ARG 104 HD2 -0.01 -0.15 -0.07 -0.04 3.22 2.95 2flmB1 ARG 104 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.05 2flmB1 TYR 105 H 0.18 0.85 0.31 -0.55 8.29 9.08 2flmB1 TYR 105 HA -0.05 0.16 0.79 -0.75 4.56 4.70 2flmB1 TYR 105 HB2 -0.07 0.00 0.20 -0.04 3.06 3.16 2flmB1 TYR 105 HB3 -0.20 -0.06 -0.06 -0.04 2.98 2.62 2flmB1 TYR 105 HD2 0.05 0.09 -0.03 -0.04 7.15 7.22 2flmB1 TYR 105 HE2 0.19 0.03 -0.01 -0.04 6.85 7.02 2flmB1 THR 106 H -0.03 0.76 0.39 -0.55 8.28 8.86 2flmB1 THR 106 HA -0.04 0.24 1.00 -0.75 4.39 4.83 2flmB1 THR 106 HB -0.03 -0.04 0.18 -0.04 4.32 4.38 2flmB1 THR 106 HG23 -0.04 -0.02 -0.24 -0.04 1.22 0.87 2flmB1 ILE 107 H -0.07 0.69 0.31 -0.55 8.25 8.63 2flmB1 ILE 107 HA -0.08 0.20 0.89 -0.75 4.18 4.43 2flmB1 ILE 107 HB -0.07 -0.04 0.16 -0.04 1.89 1.90 2flmB1 ILE 107 HG12 -0.19 0.02 -0.17 -0.04 1.49 1.10 2flmB1 ILE 107 HG13 -0.17 -0.02 -0.12 -0.04 1.21 0.87 2flmB1 ILE 107 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.68 2flmB1 ILE 107 HD13 -0.40 0.02 -0.16 -0.04 0.88 0.30 2flmB1 ALA 108 H -0.03 0.65 0.34 -0.55 8.40 8.82 2flmB1 ALA 108 HA -0.04 0.28 1.14 -0.75 4.34 4.96 2flmB1 ALA 108 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 2flmB1 ALA 109 H -0.03 0.71 0.46 -0.55 8.40 8.99 2flmB1 ALA 109 HA 0.04 0.39 1.13 -0.75 4.34 5.15 2flmB1 ALA 109 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.38 2flmB1 LEU 110 H 0.08 0.56 0.32 -0.55 8.37 8.78 2flmB1 LEU 110 HA 0.04 0.16 0.92 -0.75 4.35 4.72 2flmB1 LEU 110 HB2 0.04 0.02 -0.07 -0.04 1.64 1.59 2flmB1 LEU 110 HB3 0.07 -0.05 0.13 -0.04 1.64 1.75 2flmB1 LEU 110 HG 0.09 -0.01 -0.29 -0.04 1.64 1.39 2flmB1 LEU 110 HD13 0.06 0.02 -0.15 -0.04 0.93 0.81 2flmB1 LEU 110 HD23 0.05 0.01 -0.10 -0.04 0.89 0.80 2flmB1 LEU 111 H 0.11 0.64 0.37 -0.55 8.37 8.95 2flmB1 LEU 111 HA 0.28 0.22 0.98 -0.75 4.35 5.09 2flmB1 LEU 111 HB2 0.22 -0.08 0.16 -0.04 1.64 1.90 2flmB1 LEU 111 HB3 0.52 0.06 0.02 -0.04 1.64 2.20 2flmB1 LEU 111 HG -0.08 0.11 -0.04 -0.04 1.64 1.60 2flmB1 LEU 111 HD13 -0.35 -0.01 -0.10 -0.04 0.93 0.43 2flmB1 LEU 111 HD23 0.07 -0.00 -0.24 -0.04 0.89 0.67 2flmB1 SER 112 H 0.31 0.81 0.41 -0.55 8.46 9.44 2flmB1 SER 112 HA 0.22 0.10 0.51 -0.75 4.49 4.57 2flmB1 SER 112 HB2 0.09 -0.05 0.05 -0.04 3.95 4.00 2flmB1 SER 112 HB3 0.02 0.04 0.12 -0.04 3.93 4.07 2flmB1 PRO 113 HA -1.08 0.07 0.48 -0.51 4.44 3.39 2flmB1 PRO 113 HB2 -0.09 0.03 0.07 -0.04 2.28 2.25 2flmB1 PRO 113 HB3 -0.52 0.16 0.05 -0.04 2.02 1.67 2flmB1 PRO 113 HG2 -0.40 0.10 0.05 -0.04 2.03 1.74 2flmB1 PRO 113 HG3 -1.54 0.05 0.02 -0.04 2.03 0.52 2flmB1 PRO 113 HD2 -0.22 0.12 0.18 -0.04 3.68 3.71 2flmB1 PRO 113 HD3 -0.54 0.08 0.18 -0.04 3.65 3.32 2flmB1 TYR 114 H 0.07 0.08 -0.24 -0.55 8.29 7.65 2flmB1 TYR 114 HA -0.02 0.15 0.90 -0.75 4.56 4.83 2flmB1 TYR 114 HB2 -0.13 -0.01 0.05 -0.04 3.06 2.93 2flmB1 TYR 114 HB3 -0.24 0.03 0.18 -0.04 2.98 2.90 2flmB1 TYR 114 HD2 -0.35 -0.05 -0.04 -0.04 7.15 6.67 2flmB1 TYR 114 HE2 -0.03 0.04 -0.03 -0.04 6.85 6.79 2flmB1 SER 115 H 0.21 0.50 -0.14 -0.55 8.46 8.48 2flmB1 SER 115 HA 0.19 0.15 0.84 -0.75 4.49 4.92 2flmB1 SER 115 HB2 0.07 0.04 -0.34 -0.04 3.95 3.67 2flmB1 SER 115 HB3 0.10 -0.11 -0.07 -0.04 3.93 3.82 2flmB1 TYR 116 H -0.17 0.27 0.24 -0.55 8.29 8.07 2flmB1 TYR 116 HA 0.06 0.28 0.43 -0.75 4.56 4.58 2flmB1 TYR 116 HB2 0.01 0.03 0.16 -0.04 3.06 3.23 2flmB1 TYR 116 HB3 0.00 0.04 0.13 -0.04 2.98 3.11 2flmB1 TYR 116 HD2 -0.40 0.02 -0.22 -0.04 7.15 6.50 2flmB1 TYR 116 HE2 -0.27 0.08 0.04 -0.04 6.85 6.66 2flmB1 SER 117 H 0.17 0.53 0.37 -0.55 8.46 8.98 2flmB1 SER 117 HA -0.02 0.17 0.93 -0.75 4.49 4.82 2flmB1 SER 117 HB2 0.05 0.00 0.05 -0.04 3.95 4.01 2flmB1 SER 117 HB3 0.02 0.00 0.07 -0.04 3.93 3.98 2flmB1 THR 118 H 0.04 0.27 0.23 -0.55 8.28 8.27 2flmB1 THR 118 HA 0.06 0.40 1.13 -0.75 4.39 5.22 2flmB1 THR 118 HB 0.15 -0.04 -0.16 -0.04 4.32 4.23 2flmB1 THR 118 HG23 0.10 -0.01 -0.02 -0.04 1.22 1.25 2flmB1 THR 119 H 0.01 0.59 0.39 -0.55 8.28 8.72 2flmB1 THR 119 HA 0.01 0.15 0.96 -0.75 4.39 4.75 2flmB1 THR 119 HB -0.00 0.00 -0.02 -0.04 4.32 4.26 2flmB1 THR 119 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 2flmB1 ALA 120 H -0.01 0.18 0.20 -0.55 8.40 8.22 2flmB1 ALA 120 HA -0.06 0.34 1.07 -0.75 4.34 4.94 2flmB1 ALA 120 HB3 -0.05 -0.00 0.03 -0.04 1.41 1.35 2flmB1 VAL 121 H -0.04 0.66 0.34 -0.55 8.24 8.65 2flmB1 VAL 121 HA -0.03 0.12 0.83 -0.75 4.13 4.29 2flmB1 VAL 121 HB -0.03 -0.03 0.11 -0.04 2.12 2.13 2flmB1 VAL 121 HG13 -0.03 -0.00 -0.12 -0.04 0.97 0.78 2flmB1 VAL 121 HG23 -0.02 -0.00 -0.20 -0.04 0.95 0.69 2flmB1 VAL 122 H -0.06 0.23 0.06 -0.55 8.24 7.91 2flmB1 VAL 122 HA -0.21 0.44 0.99 -0.75 4.13 4.59 2flmB1 VAL 122 HB -0.11 -0.05 0.12 -0.04 2.12 2.04 2flmB1 VAL 122 HG13 -0.51 -0.02 -0.21 -0.04 0.97 0.19 2flmB1 VAL 122 HG23 -0.06 -0.02 -0.21 -0.04 0.95 0.62 2flmB1 THR 123 H -0.13 0.64 0.28 -0.55 8.28 8.52 2flmB1 THR 123 HA -0.06 0.16 0.85 -0.75 4.39 4.59 2flmB1 THR 123 HB -0.03 0.06 0.04 -0.04 4.32 4.34 2flmB1 THR 123 HG23 -0.04 -0.01 -0.25 -0.04 1.22 0.88 2flmB1 ASN 124 H -0.03 0.20 0.08 -0.55 8.53 8.23 2flmB1 ASN 124 HA -0.02 0.15 0.64 -0.75 4.76 4.77 2flmB1 ASN 124 HB2 -0.02 0.03 0.12 -0.04 2.88 2.97 2flmB1 ASN 124 HB3 -0.01 0.06 0.09 -0.04 2.79 2.89 2flmB1 ASN 124 HD21 -0.01 0.08 0.04 -0.04 7.03 7.10 2flmB1 ASN 124 HD22 -0.02 0.01 0.04 -0.04 7.74 7.74