============================================================================= 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. TYR 3 0.840 35.759 27.169 13.903 -99.200 -91.000 TYR 20 0.840 26.099 41.235 21.526 -99.200 -91.000 TRP 28 1.040 32.093 40.620 16.202 -99.200 -91.000 TRP6 28 1.020 32.704 40.810 18.469 -99.200 -91.000 TRP 34 1.040 45.012 40.822 11.666 -99.200 -91.000 TRP6 34 1.020 47.166 40.646 10.735 -99.200 -91.000 TYR 38 0.840 40.761 33.138 10.611 -99.200 -91.000 TYR 53 0.840 43.568 30.700 29.281 -99.200 -91.000 PHE 56 1.000 35.675 35.496 19.525 -99.200 -91.000 TYR 62 0.840 41.012 42.968 33.513 -99.200 -91.000 TRP 63 1.040 37.627 39.864 30.153 -99.200 -91.000 TRP6 63 1.020 35.729 41.225 30.439 -99.200 -91.000 TRP 108 1.040 39.211 41.007 21.928 -99.200 -91.000 TRP6 108 1.020 36.948 41.510 22.325 -99.200 -91.000 TRP 111 1.040 38.420 46.045 16.070 -99.200 -91.000 TRP6 111 1.020 38.224 48.301 16.718 -99.200 -91.000 HIS 114 0.900 47.474 43.683 13.361 -99.200 -91.000 TYR 123 0.840 40.284 40.846 7.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bb6A1 LYS 1 HA -0.03 -0.06 0.22 -0.75 4.32 3.70 1bb6A1 LYS 1 HB2 -0.06 -0.03 0.05 -0.04 1.87 1.79 1bb6A1 LYS 1 HB3 0.03 -0.01 0.08 -0.04 1.79 1.85 1bb6A1 LYS 1 HG2 -0.48 -0.02 -0.53 -0.04 1.46 0.40 1bb6A1 LYS 1 HG3 -0.25 0.02 -0.12 -0.04 1.46 1.07 1bb6A1 LYS 1 HD2 -0.23 -0.03 -0.02 -0.04 1.69 1.37 1bb6A1 LYS 1 HD3 -0.38 0.09 -0.00 -0.04 1.68 1.34 1bb6A1 LYS 1 HE2 -0.60 0.01 -0.03 -0.04 2.99 2.33 1bb6A1 LYS 1 HE3 -1.37 -0.05 -0.08 -0.04 2.99 1.44 1bb6A1 VAL 2 H -0.04 0.12 0.07 -0.55 8.24 7.85 1bb6A1 VAL 2 HA 0.10 0.24 0.78 -0.75 4.13 4.49 1bb6A1 VAL 2 HB 0.00 -0.07 0.15 -0.04 2.12 2.16 1bb6A1 VAL 2 HG13 0.07 0.04 -0.09 -0.04 0.97 0.94 1bb6A1 VAL 2 HG23 0.02 -0.02 -0.03 -0.04 0.95 0.88 1bb6A1 TYR 3 H 0.30 0.78 0.30 -0.55 8.29 9.12 1bb6A1 TYR 3 HA -0.05 0.00 0.54 -0.75 4.56 4.30 1bb6A1 TYR 3 HB2 -0.00 0.10 0.13 -0.04 3.06 3.25 1bb6A1 TYR 3 HB3 -0.13 -0.04 -0.11 -0.04 2.98 2.66 1bb6A1 TYR 3 HD2 -0.04 0.06 -0.12 -0.04 7.15 7.00 1bb6A1 TYR 3 HE2 -0.03 0.07 -0.01 -0.04 6.85 6.84 1bb6A1 ASP 4 H -0.06 0.08 0.20 -0.55 8.40 8.07 1bb6A1 ASP 4 HA -0.12 0.17 0.59 -0.75 4.63 4.51 1bb6A1 ASP 4 HB2 -0.07 0.15 0.12 -0.04 2.71 2.86 1bb6A1 ASP 4 HB3 -0.07 -0.04 0.20 -0.04 2.70 2.75 1bb6A1 ARG 5 H -0.30 0.24 0.15 -0.55 8.46 7.99 1bb6A1 ARG 5 HA -0.80 0.09 0.32 -0.75 4.34 3.20 1bb6A1 ARG 5 HB2 -0.23 0.06 0.13 -0.04 1.90 1.82 1bb6A1 ARG 5 HB3 -0.12 -0.04 0.11 -0.04 1.80 1.71 1bb6A1 ARG 5 HG2 -0.02 0.01 -0.32 -0.04 1.67 1.31 1bb6A1 ARG 5 HG3 0.03 -0.06 0.04 -0.04 1.67 1.64 1bb6A1 ARG 5 HD2 0.10 0.16 0.07 -0.04 3.22 3.51 1bb6A1 ARG 5 HD3 0.11 -0.05 0.02 -0.04 3.22 3.25 1bb6A1 CYS 6 H -0.09 0.12 -0.14 -0.55 8.50 7.85 1bb6A1 CYS 6 HA -0.02 0.12 0.60 -0.75 4.58 4.53 1bb6A1 CYS 6 HB2 -0.03 -0.02 0.04 -0.04 2.97 2.92 1bb6A1 CYS 6 HB3 -0.01 0.09 0.03 -0.04 2.97 3.03 1bb6A1 GLU 7 H -0.05 0.11 -0.26 -0.55 8.60 7.86 1bb6A1 GLU 7 HA 0.02 0.10 0.42 -0.75 4.29 4.08 1bb6A1 GLU 7 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.15 1bb6A1 GLU 7 HB3 0.03 0.04 0.21 -0.04 1.99 2.23 1bb6A1 GLU 7 HG2 0.16 0.02 -0.10 -0.04 2.34 2.37 1bb6A1 GLU 7 HG3 -0.00 0.03 0.06 -0.04 2.34 2.38 1bb6A1 LEU 8 H -0.01 0.52 -0.20 -0.55 8.37 8.13 1bb6A1 LEU 8 HA -0.09 0.05 0.45 -0.75 4.35 4.01 1bb6A1 LEU 8 HB2 -0.08 0.02 -0.02 -0.04 1.64 1.51 1bb6A1 LEU 8 HB3 -0.13 0.16 0.07 -0.04 1.64 1.70 1bb6A1 LEU 8 HG -0.05 -0.05 -0.24 -0.04 1.64 1.25 1bb6A1 LEU 8 HD13 -0.45 -0.00 -0.02 -0.04 0.93 0.42 1bb6A1 LEU 8 HD23 0.13 0.01 -0.06 -0.04 0.89 0.93 1bb6A1 ALA 9 H -0.02 0.47 -0.12 -0.55 8.40 8.18 1bb6A1 ALA 9 HA 0.04 -0.03 0.33 -0.75 4.34 3.92 1bb6A1 ALA 9 HB3 0.03 0.06 0.13 -0.04 1.41 1.58 1bb6A1 ARG 10 H 0.01 0.52 -0.27 -0.55 8.46 8.17 1bb6A1 ARG 10 HA 0.01 0.02 0.43 -0.75 4.34 4.05 1bb6A1 ARG 10 HB2 0.02 0.10 0.11 -0.04 1.90 2.08 1bb6A1 ARG 10 HB3 0.01 -0.02 0.03 -0.04 1.80 1.77 1bb6A1 ARG 10 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.57 1bb6A1 ARG 10 HG3 0.01 0.30 0.10 -0.04 1.67 2.04 1bb6A1 ARG 10 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1bb6A1 ARG 10 HD3 0.00 0.08 0.00 -0.04 3.22 3.27 1bb6A1 ALA 11 H 0.01 0.38 -0.25 -0.55 8.40 7.99 1bb6A1 ALA 11 HA -0.00 0.04 0.48 -0.75 4.34 4.10 1bb6A1 ALA 11 HB3 -0.01 0.02 0.14 -0.04 1.41 1.51 1bb6A1 LEU 12 H -0.04 0.62 -0.09 -0.55 8.37 8.31 1bb6A1 LEU 12 HA -0.11 0.05 0.44 -0.75 4.35 3.97 1bb6A1 LEU 12 HB2 -0.01 0.08 0.05 -0.04 1.64 1.72 1bb6A1 LEU 12 HB3 -0.12 -0.07 -0.05 -0.04 1.64 1.36 1bb6A1 LEU 12 HG -0.05 0.20 -0.06 -0.04 1.64 1.68 1bb6A1 LEU 12 HD13 0.11 -0.01 -0.19 -0.04 0.93 0.80 1bb6A1 LEU 12 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.70 1bb6A1 LYS 13 H -0.01 0.61 -0.10 -0.55 8.42 8.37 1bb6A1 LYS 13 HA -0.00 -0.11 0.47 -0.75 4.32 3.92 1bb6A1 LYS 13 HB2 0.02 -0.00 0.14 -0.04 1.87 1.99 1bb6A1 LYS 13 HB3 0.01 0.13 0.18 -0.04 1.79 2.06 1bb6A1 LYS 13 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 1bb6A1 LYS 13 HG3 0.01 0.04 -0.11 -0.04 1.46 1.36 1bb6A1 LYS 13 HD2 0.02 -0.07 0.12 -0.04 1.69 1.72 1bb6A1 LYS 13 HD3 0.04 -0.09 0.06 -0.04 1.68 1.64 1bb6A1 LYS 13 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 1bb6A1 LYS 13 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 1bb6A1 ALA 14 H -0.02 0.46 -0.26 -0.55 8.40 8.04 1bb6A1 ALA 14 HA -0.01 0.03 0.40 -0.75 4.34 4.00 1bb6A1 ALA 14 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 1bb6A1 SER 15 H -0.06 0.23 -0.48 -0.55 8.46 7.60 1bb6A1 SER 15 HA -0.06 0.13 0.68 -0.75 4.49 4.49 1bb6A1 SER 15 HB2 -0.14 0.00 0.10 -0.04 3.95 3.87 1bb6A1 SER 15 HB3 -0.14 -0.05 0.09 -0.04 3.93 3.79 1bb6A1 GLY 16 H -0.05 0.35 -0.30 -0.55 8.43 7.89 1bb6A1 GLY 16 HA2 0.00 0.05 0.27 -0.51 4.01 3.82 1bb6A1 GLY 16 HA3 -0.00 0.10 0.46 -0.51 4.01 4.06 1bb6A1 MET 17 H -0.13 0.45 -0.01 -0.55 8.47 8.23 1bb6A1 MET 17 HA -0.28 0.13 0.44 -0.75 4.52 4.06 1bb6A1 MET 17 HB2 -0.31 -0.01 -0.05 -0.04 2.15 1.73 1bb6A1 MET 17 HB3 -1.12 -0.04 0.02 -0.04 2.03 0.85 1bb6A1 MET 17 HG2 -0.37 0.05 -0.20 -0.04 2.63 2.07 1bb6A1 MET 17 HG3 -0.48 -0.07 -0.03 -0.04 2.56 1.94 1bb6A1 MET 17 HE3 -1.83 -0.03 -0.06 -0.04 2.10 0.14 1bb6A1 ASP 18 H 0.02 0.16 -0.20 -0.55 8.40 7.83 1bb6A1 ASP 18 HA 0.19 -0.03 0.57 -0.75 4.63 4.61 1bb6A1 ASP 18 HB2 0.07 -0.02 0.09 -0.04 2.71 2.81 1bb6A1 ASP 18 HB3 0.05 0.11 0.16 -0.04 2.70 2.99 1bb6A1 GLY 19 H 0.23 0.55 0.11 -0.55 8.43 8.78 1bb6A1 GLY 19 HA2 0.09 -0.10 -0.08 -0.51 4.01 3.42 1bb6A1 GLY 19 HA3 0.07 0.16 0.56 -0.51 4.01 4.30 1bb6A1 TYR 20 H 0.31 0.37 -0.36 -0.55 8.29 8.06 1bb6A1 TYR 20 HA 0.04 0.06 0.35 -0.75 4.56 4.26 1bb6A1 TYR 20 HB2 -0.06 0.14 0.14 -0.04 3.06 3.24 1bb6A1 TYR 20 HB3 0.14 -0.02 0.13 -0.04 2.98 3.18 1bb6A1 TYR 20 HD2 0.03 0.07 -0.11 -0.04 7.15 7.10 1bb6A1 TYR 20 HE2 -0.01 0.08 -0.03 -0.04 6.85 6.85 1bb6A1 ALA 21 H -0.43 0.17 0.25 -0.55 8.40 7.85 1bb6A1 ALA 21 HA -0.17 0.03 0.34 -0.75 4.34 3.78 1bb6A1 ALA 21 HB3 0.02 0.07 0.01 -0.04 1.41 1.47 1bb6A1 GLY 22 H -0.02 0.51 -0.28 -0.55 8.43 8.09 1bb6A1 GLY 22 HA2 0.00 -0.01 0.21 -0.51 4.01 3.70 1bb6A1 GLY 22 HA3 -0.02 0.10 0.48 -0.51 4.01 4.06 1bb6A1 ASN 23 H 0.10 0.36 -0.67 -0.55 8.53 7.78 1bb6A1 ASN 23 HA -0.07 0.11 0.87 -0.75 4.76 4.92 1bb6A1 ASN 23 HB2 0.07 0.15 0.13 -0.04 2.88 3.19 1bb6A1 ASN 23 HB3 -0.58 -0.08 -0.00 -0.04 2.79 2.09 1bb6A1 ASN 23 HD21 -0.31 -0.03 -0.05 -0.04 7.03 6.60 1bb6A1 ASN 23 HD22 -0.26 -0.03 -0.03 -0.04 7.74 7.38 1bb6A1 SER 24 H 0.03 0.20 0.07 -0.55 8.46 8.22 1bb6A1 SER 24 HA 0.13 0.01 0.36 -0.75 4.49 4.23 1bb6A1 SER 24 HB2 0.08 -0.04 0.09 -0.04 3.95 4.05 1bb6A1 SER 24 HB3 0.06 0.11 0.07 -0.04 3.93 4.14 1bb6A1 LEU 25 H 0.15 0.14 0.16 -0.55 8.37 8.27 1bb6A1 LEU 25 HA 0.37 0.12 0.29 -0.75 4.35 4.37 1bb6A1 LEU 25 HB2 0.12 0.01 0.13 -0.04 1.64 1.87 1bb6A1 LEU 25 HB3 0.12 0.03 0.10 -0.04 1.64 1.84 1bb6A1 LEU 25 HG 0.13 -0.04 -0.19 -0.04 1.64 1.50 1bb6A1 LEU 25 HD13 0.10 0.02 -0.08 -0.04 0.93 0.92 1bb6A1 LEU 25 HD23 0.06 0.03 -0.01 -0.04 0.89 0.94 1bb6A1 PRO 26 HA 0.14 0.07 0.34 -0.51 4.44 4.47 1bb6A1 PRO 26 HB2 0.11 0.05 -0.14 -0.04 2.28 2.26 1bb6A1 PRO 26 HB3 0.17 0.18 0.00 -0.04 2.02 2.34 1bb6A1 PRO 26 HG2 0.09 0.05 -0.06 -0.04 2.03 2.07 1bb6A1 PRO 26 HG3 0.11 0.05 -0.03 -0.04 2.03 2.12 1bb6A1 PRO 26 HD2 0.10 0.03 -0.24 -0.04 3.68 3.53 1bb6A1 PRO 26 HD3 0.11 0.10 0.09 -0.04 3.65 3.92 1bb6A1 ASN 27 H 0.03 0.38 -0.46 -0.55 8.53 7.94 1bb6A1 ASN 27 HA 0.09 0.07 0.46 -0.75 4.76 4.61 1bb6A1 ASN 27 HB2 -0.26 0.33 0.04 -0.04 2.88 2.94 1bb6A1 ASN 27 HB3 -0.34 0.02 -0.05 -0.04 2.79 2.38 1bb6A1 ASN 27 HD21 0.10 0.03 0.01 -0.04 7.03 7.12 1bb6A1 ASN 27 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 1bb6A1 TRP 28 H 0.02 0.34 -0.08 -0.55 7.97 7.69 1bb6A1 TRP 28 HA -0.12 0.07 0.38 -0.75 4.62 4.20 1bb6A1 TRP 28 HB2 -0.01 0.09 0.05 -0.04 3.23 3.32 1bb6A1 TRP 28 HB3 0.01 -0.03 -0.03 -0.04 3.23 3.14 1bb6A1 TRP 28 HD1 -0.03 -0.10 -0.16 -0.04 7.22 6.89 1bb6A1 TRP 28 HE1 -0.03 0.29 0.16 -0.04 10.20 10.58 1bb6A1 TRP 28 HE3 -0.59 -0.06 -0.03 -0.04 7.59 6.86 1bb6A1 TRP 28 HZ2 -0.04 0.15 0.00 -0.04 7.44 7.52 1bb6A1 TRP 28 HZ3 -1.11 -0.02 -0.07 -0.04 7.13 5.89 1bb6A1 TRP 28 HH2 -0.18 0.07 -0.09 -0.04 7.19 6.94 1bb6A1 VAL 29 H 0.18 0.31 -0.19 -0.55 8.24 7.98 1bb6A1 VAL 29 HA 0.19 0.06 0.44 -0.75 4.13 4.07 1bb6A1 VAL 29 HB 0.14 0.00 0.03 -0.04 2.12 2.26 1bb6A1 VAL 29 HG13 0.27 0.06 -0.05 -0.04 0.97 1.21 1bb6A1 VAL 29 HG23 0.14 0.04 -0.08 -0.04 0.95 1.01 1bb6A1 CYS 30 H -0.13 0.48 -0.21 -0.55 8.50 8.09 1bb6A1 CYS 30 HA -0.71 0.01 0.42 -0.75 4.58 3.54 1bb6A1 CYS 30 HB2 -0.87 0.02 0.16 -0.04 2.97 2.24 1bb6A1 CYS 30 HB3 -0.16 0.09 0.18 -0.04 2.97 3.04 1bb6A1 LEU 31 H 0.04 0.52 -0.20 -0.55 8.37 8.19 1bb6A1 LEU 31 HA 0.18 0.01 0.37 -0.75 4.35 4.16 1bb6A1 LEU 31 HB2 0.06 -0.12 0.02 -0.04 1.64 1.56 1bb6A1 LEU 31 HB3 0.06 0.16 0.10 -0.04 1.64 1.92 1bb6A1 LEU 31 HG 0.00 0.13 0.01 -0.04 1.64 1.74 1bb6A1 LEU 31 HD13 -0.25 -0.01 -0.26 -0.04 0.93 0.36 1bb6A1 LEU 31 HD23 -0.96 -0.01 -0.04 -0.04 0.89 -0.15 1bb6A1 SER 32 H 0.07 0.41 -0.26 -0.55 8.46 8.13 1bb6A1 SER 32 HA -0.06 0.28 0.53 -0.75 4.49 4.49 1bb6A1 SER 32 HB2 0.10 0.03 0.09 -0.04 3.95 4.12 1bb6A1 SER 32 HB3 -0.10 -0.09 0.03 -0.04 3.93 3.73 1bb6A1 LYS 33 H -0.17 0.59 -0.17 -0.55 8.42 8.12 1bb6A1 LYS 33 HA -1.22 -0.07 0.43 -0.75 4.32 2.71 1bb6A1 LYS 33 HB2 -0.21 0.03 0.11 -0.04 1.87 1.76 1bb6A1 LYS 33 HB3 -0.48 0.14 0.14 -0.04 1.79 1.55 1bb6A1 LYS 33 HG2 -0.84 -0.00 -0.17 -0.04 1.46 0.40 1bb6A1 LYS 33 HG3 -0.46 -0.05 0.01 -0.04 1.46 0.92 1bb6A1 LYS 33 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1bb6A1 LYS 33 HD3 -1.29 0.05 -0.07 -0.04 1.68 0.32 1bb6A1 LYS 33 HE2 -0.29 -0.03 -0.03 -0.04 2.99 2.60 1bb6A1 LYS 33 HE3 -0.51 0.00 -0.04 -0.04 2.99 2.41 1bb6A1 TRP 34 H -0.05 0.44 -0.10 -0.55 7.97 7.71 1bb6A1 TRP 34 HA -0.16 0.09 0.50 -0.75 4.62 4.30 1bb6A1 TRP 34 HB2 -0.04 0.03 -0.01 -0.04 3.23 3.16 1bb6A1 TRP 34 HB3 -0.16 -0.03 0.02 -0.04 3.23 3.02 1bb6A1 TRP 34 HD1 -0.12 0.27 0.00 -0.04 7.22 7.33 1bb6A1 TRP 34 HE1 0.17 -0.01 -0.03 -0.04 10.20 10.29 1bb6A1 TRP 34 HE3 -0.41 0.01 0.02 -0.04 7.59 7.18 1bb6A1 TRP 34 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.39 1bb6A1 TRP 34 HZ3 -0.17 -0.01 -0.02 -0.04 7.13 6.89 1bb6A1 TRP 34 HH2 -0.06 -0.02 -0.02 -0.04 7.19 7.06 1bb6A1 GLU 35 H 0.06 0.33 -0.30 -0.55 8.60 8.14 1bb6A1 GLU 35 HA 0.17 0.04 0.61 -0.75 4.29 4.35 1bb6A1 GLU 35 HB2 0.08 0.17 0.15 -0.04 2.09 2.46 1bb6A1 GLU 35 HB3 0.15 -0.04 -0.26 -0.04 1.99 1.80 1bb6A1 GLU 35 HG2 0.22 -0.03 -0.01 -0.04 2.34 2.48 1bb6A1 GLU 35 HG3 0.26 0.04 -0.13 -0.04 2.34 2.47 1bb6A1 SER 36 H -0.09 0.35 0.02 -0.55 8.46 8.20 1bb6A1 SER 36 HA -0.02 0.21 0.85 -0.75 4.49 4.78 1bb6A1 SER 36 HB2 -0.03 0.03 0.04 -0.04 3.95 3.95 1bb6A1 SER 36 HB3 -0.01 0.16 -0.13 -0.04 3.93 3.90 1bb6A1 SER 37 H -0.27 0.37 0.13 -0.55 8.46 8.13 1bb6A1 SER 37 HA -0.46 0.11 0.44 -0.75 4.49 3.83 1bb6A1 SER 37 HB2 -0.09 0.21 0.04 -0.04 3.95 4.08 1bb6A1 SER 37 HB3 -0.10 -0.07 0.24 -0.04 3.93 3.95 1bb6A1 TYR 38 H -0.39 0.28 -0.09 -0.55 8.29 7.55 1bb6A1 TYR 38 HA -0.07 -0.02 0.18 -0.75 4.56 3.89 1bb6A1 TYR 38 HB2 0.00 0.25 0.02 -0.04 3.06 3.29 1bb6A1 TYR 38 HB3 0.06 -0.16 0.15 -0.04 2.98 3.00 1bb6A1 TYR 38 HD2 -0.05 0.05 -0.14 -0.04 7.15 6.97 1bb6A1 TYR 38 HE2 -0.03 0.02 -0.01 -0.04 6.85 6.79 1bb6A1 ASN 39 H -0.00 0.28 -0.55 -0.55 8.53 7.71 1bb6A1 ASN 39 HA 0.08 0.22 0.85 -0.75 4.76 5.16 1bb6A1 ASN 39 HB2 0.03 0.08 -0.06 -0.04 2.88 2.90 1bb6A1 ASN 39 HB3 0.01 0.15 0.07 -0.04 2.79 2.98 1bb6A1 ASN 39 HD21 0.02 -0.00 -0.15 -0.04 7.03 6.86 1bb6A1 ASN 39 HD22 0.01 0.08 -0.07 -0.04 7.74 7.72 1bb6A1 THR 40 H 0.09 0.68 0.21 -0.55 8.28 8.72 1bb6A1 THR 40 HA -0.01 -0.15 0.39 -0.75 4.39 3.87 1bb6A1 THR 40 HB 0.04 0.06 -0.10 -0.04 4.32 4.29 1bb6A1 THR 40 HG23 0.13 0.01 0.04 -0.04 1.22 1.35 1bb6A1 GLN 41 H 0.04 0.08 -0.33 -0.55 8.47 7.71 1bb6A1 GLN 41 HA 0.06 0.15 0.70 -0.75 4.36 4.52 1bb6A1 GLN 41 HB2 0.03 -0.02 -0.02 -0.04 2.15 2.09 1bb6A1 GLN 41 HB3 0.04 -0.05 0.15 -0.04 2.02 2.11 1bb6A1 GLN 41 HG2 0.04 0.12 -0.00 -0.04 2.40 2.52 1bb6A1 GLN 41 HG3 0.04 0.08 -0.05 -0.04 2.39 2.41 1bb6A1 GLN 41 HE21 0.02 -0.05 -0.00 -0.04 6.97 6.90 1bb6A1 GLN 41 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 1bb6A1 ALA 42 H 0.03 0.29 -0.47 -0.55 8.40 7.71 1bb6A1 ALA 42 HA 0.01 0.05 0.54 -0.75 4.34 4.18 1bb6A1 ALA 42 HB3 0.01 0.06 0.03 -0.04 1.41 1.47 1bb6A1 THR 43 H -0.02 0.26 0.25 -0.55 8.28 8.23 1bb6A1 THR 43 HA -0.14 0.34 0.84 -0.75 4.39 4.68 1bb6A1 THR 43 HB -0.25 -0.08 0.02 -0.04 4.32 3.97 1bb6A1 THR 43 HG23 -0.05 0.01 -0.16 -0.04 1.22 0.98 1bb6A1 ASN 44 H -0.17 0.38 0.20 -0.55 8.53 8.38 1bb6A1 ASN 44 HA -0.03 0.10 0.72 -0.75 4.76 4.79 1bb6A1 ASN 44 HB2 0.00 0.12 -0.19 -0.04 2.88 2.77 1bb6A1 ASN 44 HB3 0.00 -0.09 0.03 -0.04 2.79 2.70 1bb6A1 ASN 44 HD21 0.03 0.01 -0.10 -0.04 7.03 6.93 1bb6A1 ASN 44 HD22 0.03 -0.14 -0.25 -0.04 7.74 7.34 1bb6A1 ARG 45 H -0.03 0.17 0.14 -0.55 8.46 8.19 1bb6A1 ARG 45 HA -0.04 0.09 0.72 -0.75 4.34 4.35 1bb6A1 ARG 45 HB2 -0.02 0.00 0.06 -0.04 1.90 1.89 1bb6A1 ARG 45 HB3 -0.01 -0.02 0.06 -0.04 1.80 1.79 1bb6A1 ARG 45 HG2 0.00 -0.02 -0.10 -0.04 1.67 1.51 1bb6A1 ARG 45 HG3 0.00 0.16 0.01 -0.04 1.67 1.80 1bb6A1 ARG 45 HD2 0.01 0.07 -0.10 -0.04 3.22 3.16 1bb6A1 ARG 45 HD3 -0.00 -0.08 -0.10 -0.04 3.22 3.00 1bb6A1 ASN 46 H 0.00 0.83 0.32 -0.55 8.53 9.14 1bb6A1 ASN 46 HA 0.02 0.17 0.77 -0.75 4.76 4.97 1bb6A1 ASN 46 HB2 0.02 -0.06 0.00 -0.04 2.88 2.81 1bb6A1 ASN 46 HB3 0.03 -0.10 0.10 -0.04 2.79 2.77 1bb6A1 ASN 46 HD21 0.05 0.04 -0.14 -0.04 7.03 6.93 1bb6A1 ASN 46 HD22 0.03 0.00 -0.02 -0.04 7.74 7.71 1bb6A1 THR 47 H 0.02 0.16 0.15 -0.55 8.28 8.06 1bb6A1 THR 47 HA 0.01 0.13 0.39 -0.75 4.39 4.16 1bb6A1 THR 47 HB 0.01 0.06 0.04 -0.04 4.32 4.39 1bb6A1 THR 47 HG23 0.01 0.02 0.08 -0.04 1.22 1.29 1bb6A1 ASP 48 H 0.01 0.03 -0.08 -0.55 8.40 7.81 1bb6A1 ASP 48 HA -0.00 0.16 0.43 -0.75 4.63 4.46 1bb6A1 ASP 48 HB2 -0.01 0.09 0.18 -0.04 2.71 2.92 1bb6A1 ASP 48 HB3 0.00 -0.00 0.11 -0.04 2.70 2.77 1bb6A1 GLY 49 H 0.00 0.41 -0.65 -0.55 8.43 7.64 1bb6A1 GLY 49 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 1bb6A1 GLY 49 HA3 -0.00 0.13 0.54 -0.51 4.01 4.17 1bb6A1 SER 50 H 0.00 -0.02 -0.40 -0.55 8.46 7.49 1bb6A1 SER 50 HA 0.04 0.15 0.61 -0.75 4.49 4.52 1bb6A1 SER 50 HB2 0.03 -0.22 0.09 -0.04 3.95 3.81 1bb6A1 SER 50 HB3 -0.03 0.14 -0.03 -0.04 3.93 3.97 1bb6A1 THR 51 H 0.12 0.07 0.22 -0.55 8.28 8.15 1bb6A1 THR 51 HA -0.05 0.31 0.95 -0.75 4.39 4.85 1bb6A1 THR 51 HB -0.05 -0.08 -0.05 -0.04 4.32 4.10 1bb6A1 THR 51 HG23 -0.58 0.03 -0.25 -0.04 1.22 0.38 1bb6A1 ASP 52 H -0.12 0.76 0.29 -0.55 8.40 8.78 1bb6A1 ASP 52 HA 0.14 0.13 0.33 -0.75 4.63 4.48 1bb6A1 ASP 52 HB2 0.03 0.02 0.03 -0.04 2.71 2.75 1bb6A1 ASP 52 HB3 0.12 0.04 -0.21 -0.04 2.70 2.61 1bb6A1 TYR 53 H 0.29 0.42 0.06 -0.55 8.29 8.51 1bb6A1 TYR 53 HA 0.07 0.30 0.98 -0.75 4.56 5.16 1bb6A1 TYR 53 HB2 0.11 -0.01 0.07 -0.04 3.06 3.18 1bb6A1 TYR 53 HB3 0.08 0.07 -0.12 -0.04 2.98 2.97 1bb6A1 TYR 53 HD2 0.07 0.14 -0.16 -0.04 7.15 7.17 1bb6A1 TYR 53 HE2 0.04 -0.03 -0.10 -0.04 6.85 6.72 1bb6A1 GLY 54 H 0.13 0.64 0.18 -0.55 8.43 8.83 1bb6A1 GLY 54 HA2 0.07 0.40 0.38 -0.51 4.01 4.35 1bb6A1 GLY 54 HA3 0.09 0.09 0.63 -0.51 4.01 4.30 1bb6A1 ILE 55 H -0.09 0.23 0.20 -0.55 8.25 8.04 1bb6A1 ILE 55 HA -0.13 0.12 0.32 -0.75 4.18 3.73 1bb6A1 ILE 55 HB -0.24 0.07 0.02 -0.04 1.89 1.70 1bb6A1 ILE 55 HG12 -0.31 -0.04 -0.05 -0.04 1.49 1.04 1bb6A1 ILE 55 HG13 -0.12 -0.03 -0.32 -0.04 1.21 0.70 1bb6A1 ILE 55 HG23 -1.09 -0.01 -0.08 -0.04 0.93 -0.29 1bb6A1 ILE 55 HD13 -0.26 0.01 -0.10 -0.04 0.88 0.49 1bb6A1 PHE 56 H -0.00 0.10 -0.15 -0.55 8.34 7.73 1bb6A1 PHE 56 HA 0.00 0.18 0.60 -0.75 4.62 4.65 1bb6A1 PHE 56 HB2 0.19 -0.01 -0.07 -0.04 3.15 3.22 1bb6A1 PHE 56 HB3 0.16 0.02 0.02 -0.04 3.06 3.21 1bb6A1 PHE 56 HD2 -0.08 0.03 -0.10 -0.04 7.28 7.09 1bb6A1 PHE 56 HE2 -0.09 -0.01 -0.19 -0.04 7.38 7.06 1bb6A1 PHE 56 HZ -0.25 -0.01 -0.10 -0.04 7.32 6.92 1bb6A1 GLN 57 H 0.19 0.21 -0.69 -0.55 8.47 7.63 1bb6A1 GLN 57 HA 0.20 0.01 -0.12 -0.75 4.36 3.69 1bb6A1 GLN 57 HB2 0.29 0.03 -0.33 -0.04 2.15 2.10 1bb6A1 GLN 57 HB3 0.19 -0.10 -0.00 -0.04 2.02 2.07 1bb6A1 GLN 57 HG2 0.11 0.19 -0.38 -0.04 2.40 2.28 1bb6A1 GLN 57 HG3 0.13 0.14 -0.25 -0.04 2.39 2.37 1bb6A1 GLN 57 HE21 0.01 -0.08 -0.66 -0.04 6.97 6.20 1bb6A1 GLN 57 HE22 0.06 0.37 -0.30 -0.04 7.69 7.78 1bb6A1 ILE 58 H 0.29 0.43 -0.02 -0.55 8.25 8.40 1bb6A1 ILE 58 HA 0.17 0.09 0.56 -0.75 4.18 4.25 1bb6A1 ILE 58 HB 0.23 0.04 0.07 -0.04 1.89 2.19 1bb6A1 ILE 58 HG12 0.21 0.07 -0.14 -0.04 1.49 1.59 1bb6A1 ILE 58 HG13 0.39 -0.07 -0.23 -0.04 1.21 1.25 1bb6A1 ILE 58 HG23 0.13 -0.00 -0.16 -0.04 0.93 0.85 1bb6A1 ILE 58 HD13 0.16 -0.00 -0.07 -0.04 0.88 0.93 1bb6A1 ASN 59 H 0.32 0.19 0.22 -0.55 8.53 8.70 1bb6A1 ASN 59 HA 0.25 0.25 0.60 -0.75 4.76 5.10 1bb6A1 ASN 59 HB2 0.25 0.17 0.14 -0.04 2.88 3.40 1bb6A1 ASN 59 HB3 0.45 -0.07 0.17 -0.04 2.79 3.30 1bb6A1 ASN 59 HD21 0.08 -0.02 -0.12 -0.04 7.03 6.93 1bb6A1 ASN 59 HD22 0.13 0.11 -0.14 -0.04 7.74 7.80 1bb6A1 SER 60 H 0.22 0.46 0.31 -0.55 8.46 8.91 1bb6A1 SER 60 HA 0.14 0.00 0.54 -0.75 4.49 4.42 1bb6A1 SER 60 HB2 0.10 -0.06 0.14 -0.04 3.95 4.09 1bb6A1 SER 60 HB3 0.39 0.11 0.11 -0.04 3.93 4.50 1bb6A1 ARG 61 H -0.03 0.03 -0.22 -0.55 8.46 7.69 1bb6A1 ARG 61 HA -0.22 0.18 0.54 -0.75 4.34 4.08 1bb6A1 ARG 61 HB2 -0.24 0.03 0.04 -0.04 1.90 1.69 1bb6A1 ARG 61 HB3 -0.45 -0.09 0.08 -0.04 1.80 1.31 1bb6A1 ARG 61 HG2 -1.82 -0.04 -0.14 -0.04 1.67 -0.37 1bb6A1 ARG 61 HG3 -0.58 0.17 0.05 -0.04 1.67 1.28 1bb6A1 ARG 61 HD2 -0.25 -0.09 0.00 -0.04 3.22 2.84 1bb6A1 ARG 61 HD3 -0.28 0.03 0.01 -0.04 3.22 2.93 1bb6A1 TYR 62 H -0.21 0.05 -0.06 -0.55 8.29 7.52 1bb6A1 TYR 62 HA -0.36 0.25 1.30 -0.75 4.56 5.00 1bb6A1 TYR 62 HB2 -2.07 0.02 -0.02 -0.04 3.06 0.94 1bb6A1 TYR 62 HB3 -1.11 0.07 0.01 -0.04 2.98 1.91 1bb6A1 TYR 62 HD2 -0.24 -0.00 0.01 -0.04 7.15 6.87 1bb6A1 TYR 62 HE2 -0.07 0.03 -0.01 -0.04 6.85 6.76 1bb6A1 TRP 63 H -0.00 0.29 0.16 -0.55 7.97 7.87 1bb6A1 TRP 63 HA 0.05 -0.02 0.96 -0.75 4.62 4.86 1bb6A1 TRP 63 HB2 0.07 0.12 -0.00 -0.04 3.23 3.38 1bb6A1 TRP 63 HB3 0.05 0.02 0.00 -0.04 3.23 3.27 1bb6A1 TRP 63 HD1 0.11 0.02 0.17 -0.04 7.22 7.47 1bb6A1 TRP 63 HE1 -0.11 0.05 0.03 -0.04 10.20 10.13 1bb6A1 TRP 63 HE3 0.02 -0.07 -0.08 -0.04 7.59 7.42 1bb6A1 TRP 63 HZ2 -0.27 0.03 0.00 -0.04 7.44 7.16 1bb6A1 TRP 63 HZ3 -0.02 0.09 -0.14 -0.04 7.13 7.02 1bb6A1 TRP 63 HH2 -0.11 0.07 0.02 -0.04 7.19 7.13 1bb6A1 CYS 64 H 0.14 0.23 0.10 -0.55 8.50 8.42 1bb6A1 CYS 64 HA 0.06 0.18 0.74 -0.75 4.58 4.81 1bb6A1 CYS 64 HB2 -0.03 0.00 -0.37 -0.04 2.97 2.53 1bb6A1 CYS 64 HB3 0.09 0.07 -0.34 -0.04 2.97 2.74 1bb6A1 ASP 65 H -0.02 0.72 0.31 -0.55 8.40 8.86 1bb6A1 ASP 65 HA -0.02 0.14 0.89 -0.75 4.63 4.89 1bb6A1 ASP 65 HB2 -0.02 0.10 -0.02 -0.04 2.71 2.73 1bb6A1 ASP 65 HB3 -0.02 0.11 0.12 -0.04 2.70 2.88 1bb6A1 ASP 66 H -0.02 0.18 0.24 -0.55 8.40 8.25 1bb6A1 ASP 66 HA -0.06 0.14 0.88 -0.75 4.63 4.84 1bb6A1 ASP 66 HB2 0.05 0.08 0.13 -0.04 2.71 2.94 1bb6A1 ASP 66 HB3 -0.15 -0.03 -0.09 -0.04 2.70 2.39 1bb6A1 GLY 67 H -0.01 0.01 0.11 -0.55 8.43 8.00 1bb6A1 GLY 67 HA2 -0.00 0.06 0.32 -0.51 4.01 3.88 1bb6A1 GLY 67 HA3 0.00 0.13 0.36 -0.51 4.01 3.99 1bb6A1 ARG 68 H 0.02 -0.07 -0.34 -0.55 8.46 7.52 1bb6A1 ARG 68 HA 0.01 0.20 0.69 -0.75 4.34 4.48 1bb6A1 ARG 68 HB2 0.02 0.02 0.16 -0.04 1.90 2.06 1bb6A1 ARG 68 HB3 0.02 0.07 -0.15 -0.04 1.80 1.70 1bb6A1 ARG 68 HG2 0.05 0.02 -0.05 -0.04 1.67 1.65 1bb6A1 ARG 68 HG3 0.06 -0.10 -0.12 -0.04 1.67 1.48 1bb6A1 ARG 68 HD2 0.04 0.11 -0.06 -0.04 3.22 3.27 1bb6A1 ARG 68 HD3 0.03 -0.00 0.01 -0.04 3.22 3.22 1bb6A1 THR 69 H 0.00 -0.08 0.00 -0.55 8.28 7.66 1bb6A1 THR 69 HA -0.00 0.40 0.85 -0.75 4.39 4.88 1bb6A1 THR 69 HB -0.03 -0.01 -0.02 -0.04 4.32 4.22 1bb6A1 THR 69 HG23 -0.05 0.02 -0.33 -0.04 1.22 0.83 1bb6A1 PRO 70 HA -0.03 -0.04 0.53 -0.51 4.44 4.39 1bb6A1 PRO 70 HB2 -0.03 0.03 0.01 -0.04 2.28 2.26 1bb6A1 PRO 70 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 1bb6A1 PRO 70 HG2 -0.03 0.08 0.14 -0.04 2.03 2.18 1bb6A1 PRO 70 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 1bb6A1 PRO 70 HD2 -0.02 0.07 0.17 -0.04 3.68 3.86 1bb6A1 PRO 70 HD3 -0.01 0.34 0.23 -0.04 3.65 4.17 1bb6A1 GLY 71 H -0.04 0.09 0.20 -0.55 8.43 8.13 1bb6A1 GLY 71 HA2 -0.05 0.02 0.36 -0.51 4.01 3.83 1bb6A1 GLY 71 HA3 -0.06 0.04 0.43 -0.51 4.01 3.90 1bb6A1 ALA 72 H -0.07 0.06 0.08 -0.55 8.40 7.93 1bb6A1 ALA 72 HA -0.18 0.44 0.89 -0.75 4.34 4.73 1bb6A1 ALA 72 HB3 -0.08 -0.01 0.05 -0.04 1.41 1.33 1bb6A1 LYS 73 H -0.18 0.40 0.26 -0.55 8.42 8.35 1bb6A1 LYS 73 HA -0.07 0.22 0.90 -0.75 4.32 4.61 1bb6A1 LYS 73 HB2 -0.15 0.03 0.11 -0.04 1.87 1.82 1bb6A1 LYS 73 HB3 -0.09 0.00 0.04 -0.04 1.79 1.71 1bb6A1 LYS 73 HG2 -0.07 0.01 -0.07 -0.04 1.46 1.29 1bb6A1 LYS 73 HG3 -0.12 0.06 -0.06 -0.04 1.46 1.30 1bb6A1 LYS 73 HD2 -0.08 -0.02 0.02 -0.04 1.69 1.57 1bb6A1 LYS 73 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.57 1bb6A1 LYS 73 HE2 0.09 -0.00 -0.01 -0.04 2.99 3.02 1bb6A1 LYS 73 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1bb6A1 ASN 74 H -0.08 0.02 -0.33 -0.55 8.53 7.59 1bb6A1 ASN 74 HA 0.02 -0.13 -0.35 -0.75 4.76 3.54 1bb6A1 ASN 74 HB2 -0.02 -0.03 -0.36 -0.04 2.88 2.43 1bb6A1 ASN 74 HB3 -0.01 0.18 -0.21 -0.04 2.79 2.71 1bb6A1 ASN 74 HD21 0.00 0.02 -0.15 -0.04 7.03 6.86 1bb6A1 ASN 74 HD22 -0.00 0.04 -0.11 -0.04 7.74 7.63 1bb6A1 VAL 75 H -0.04 0.57 0.24 -0.55 8.24 8.46 1bb6A1 VAL 75 HA 0.02 0.15 0.53 -0.75 4.13 4.08 1bb6A1 VAL 75 HB -0.05 -0.07 0.10 -0.04 2.12 2.06 1bb6A1 VAL 75 HG13 0.17 -0.00 -0.05 -0.04 0.97 1.04 1bb6A1 VAL 75 HG23 -0.18 0.01 -0.03 -0.04 0.95 0.71 1bb6A1 CYS 76 H 0.22 0.33 0.04 -0.55 8.50 8.54 1bb6A1 CYS 76 HA 0.14 0.15 0.53 -0.75 4.58 4.65 1bb6A1 CYS 76 HB2 0.19 0.24 0.11 -0.04 2.97 3.47 1bb6A1 CYS 76 HB3 0.10 -0.05 0.00 -0.04 2.97 2.99 1bb6A1 GLY 77 H 0.07 0.15 -0.47 -0.55 8.43 7.63 1bb6A1 GLY 77 HA2 0.03 0.08 0.22 -0.51 4.01 3.83 1bb6A1 GLY 77 HA3 0.03 0.09 0.30 -0.51 4.01 3.93 1bb6A1 ILE 78 H 0.04 0.08 -0.06 -0.55 8.25 7.76 1bb6A1 ILE 78 HA 0.01 0.21 0.84 -0.75 4.18 4.48 1bb6A1 ILE 78 HB 0.01 0.02 0.01 -0.04 1.89 1.89 1bb6A1 ILE 78 HG12 0.06 0.01 -0.32 -0.04 1.49 1.21 1bb6A1 ILE 78 HG13 0.04 -0.16 -0.26 -0.04 1.21 0.78 1bb6A1 ILE 78 HG23 0.02 0.06 -0.18 -0.04 0.93 0.79 1bb6A1 ILE 78 HD13 0.06 0.01 -0.20 -0.04 0.88 0.70 1bb6A1 ARG 79 H -0.01 0.17 0.17 -0.55 8.46 8.23 1bb6A1 ARG 79 HA -0.04 0.25 0.70 -0.75 4.34 4.50 1bb6A1 ARG 79 HB2 -0.03 -0.08 0.08 -0.04 1.90 1.83 1bb6A1 ARG 79 HB3 -0.05 -0.01 0.13 -0.04 1.80 1.83 1bb6A1 ARG 79 HG2 -0.01 0.01 0.03 -0.04 1.67 1.67 1bb6A1 ARG 79 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 1bb6A1 ARG 79 HD2 -0.02 0.01 0.02 -0.04 3.22 3.18 1bb6A1 ARG 79 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 1bb6A1 CYS 80 H -0.17 0.61 0.16 -0.55 8.50 8.55 1bb6A1 CYS 80 HA -0.22 0.09 0.25 -0.75 4.58 3.96 1bb6A1 CYS 80 HB2 -0.78 0.02 -0.02 -0.04 2.97 2.15 1bb6A1 CYS 80 HB3 -1.84 0.07 -0.10 -0.04 2.97 1.05 1bb6A1 SER 81 H -0.14 0.12 -0.16 -0.55 8.46 7.73 1bb6A1 SER 81 HA 0.00 0.11 0.31 -0.75 4.49 4.16 1bb6A1 SER 81 HB2 0.01 0.07 0.03 -0.04 3.95 4.01 1bb6A1 SER 81 HB3 -0.02 0.03 0.08 -0.04 3.93 3.98 1bb6A1 GLN 82 H -0.03 0.28 -0.58 -0.55 8.47 7.59 1bb6A1 GLN 82 HA 0.01 0.06 0.41 -0.75 4.36 4.09 1bb6A1 GLN 82 HB2 -0.00 0.21 0.04 -0.04 2.15 2.36 1bb6A1 GLN 82 HB3 0.01 -0.04 0.07 -0.04 2.02 2.02 1bb6A1 GLN 82 HG2 0.00 0.02 0.04 -0.04 2.40 2.42 1bb6A1 GLN 82 HG3 -0.01 -0.08 0.01 -0.04 2.39 2.27 1bb6A1 GLN 82 HE21 0.01 0.07 0.03 -0.04 6.97 7.04 1bb6A1 GLN 82 HE22 0.01 -0.03 0.03 -0.04 7.69 7.66 1bb6A1 LEU 83 H 0.01 0.63 -0.38 -0.55 8.37 8.08 1bb6A1 LEU 83 HA 0.06 0.02 0.65 -0.75 4.35 4.32 1bb6A1 LEU 83 HB2 0.10 0.17 -0.02 -0.04 1.64 1.85 1bb6A1 LEU 83 HB3 0.14 -0.02 0.01 -0.04 1.64 1.74 1bb6A1 LEU 83 HG 0.03 -0.02 -0.13 -0.04 1.64 1.48 1bb6A1 LEU 83 HD13 0.12 -0.01 -0.07 -0.04 0.93 0.92 1bb6A1 LEU 83 HD23 0.10 -0.02 -0.13 -0.04 0.89 0.80 1bb6A1 LEU 84 H 0.06 0.30 -0.25 -0.55 8.37 7.93 1bb6A1 LEU 84 HA 0.07 0.59 0.88 -0.75 4.35 5.14 1bb6A1 LEU 84 HB2 0.07 0.06 0.05 -0.04 1.64 1.77 1bb6A1 LEU 84 HB3 0.08 -0.03 0.11 -0.04 1.64 1.76 1bb6A1 LEU 84 HG 0.17 -0.06 -0.13 -0.04 1.64 1.58 1bb6A1 LEU 84 HD13 0.18 -0.01 -0.06 -0.04 0.93 1.00 1bb6A1 LEU 84 HD23 0.18 0.02 -0.10 -0.04 0.89 0.95 1bb6A1 THR 85 H 0.04 0.08 -0.26 -0.55 8.28 7.60 1bb6A1 THR 85 HA 0.04 0.05 0.51 -0.75 4.39 4.23 1bb6A1 THR 85 HB 0.03 -0.13 0.14 -0.04 4.32 4.32 1bb6A1 THR 85 HG23 0.02 0.00 0.02 -0.04 1.22 1.23 1bb6A1 ASP 86 H 0.04 0.09 0.16 -0.55 8.40 8.15 1bb6A1 ASP 86 HA 0.12 0.19 0.42 -0.75 4.63 4.60 1bb6A1 ASP 86 HB2 0.02 -0.07 0.09 -0.04 2.71 2.71 1bb6A1 ASP 86 HB3 0.01 -0.01 0.08 -0.04 2.70 2.74 1bb6A1 ASP 87 H 0.05 0.00 -0.17 -0.55 8.40 7.73 1bb6A1 ASP 87 HA 0.06 0.07 0.60 -0.75 4.63 4.61 1bb6A1 ASP 87 HB2 0.03 0.06 0.07 -0.04 2.71 2.82 1bb6A1 ASP 87 HB3 0.03 -0.01 0.12 -0.04 2.70 2.80 1bb6A1 LEU 88 H 0.02 0.21 0.14 -0.55 8.37 8.19 1bb6A1 LEU 88 HA -0.01 0.13 0.51 -0.75 4.35 4.23 1bb6A1 LEU 88 HB2 -0.06 0.04 0.12 -0.04 1.64 1.70 1bb6A1 LEU 88 HB3 -0.06 -0.01 -0.00 -0.04 1.64 1.52 1bb6A1 LEU 88 HG -0.20 -0.06 -0.00 -0.04 1.64 1.33 1bb6A1 LEU 88 HD13 -0.16 0.07 -0.13 -0.04 0.93 0.67 1bb6A1 LEU 88 HD23 -0.47 0.01 -0.02 -0.04 0.89 0.37 1bb6A1 THR 89 H -0.00 0.11 -0.21 -0.55 8.28 7.63 1bb6A1 THR 89 HA -0.03 0.09 0.34 -0.75 4.39 4.04 1bb6A1 THR 89 HB -0.00 -0.01 0.03 -0.04 4.32 4.29 1bb6A1 THR 89 HG23 -0.02 0.03 -0.12 -0.04 1.22 1.08 1bb6A1 VAL 90 H 0.01 0.17 -0.17 -0.55 8.24 7.69 1bb6A1 VAL 90 HA -0.00 0.12 0.57 -0.75 4.13 4.07 1bb6A1 VAL 90 HB 0.02 0.14 0.10 -0.04 2.12 2.34 1bb6A1 VAL 90 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.77 1bb6A1 VAL 90 HG23 0.01 -0.00 0.01 -0.04 0.95 0.92 1bb6A1 ALA 91 H 0.04 0.17 -0.09 -0.55 8.40 7.97 1bb6A1 ALA 91 HA 0.11 0.03 0.41 -0.75 4.34 4.14 1bb6A1 ALA 91 HB3 0.15 0.04 0.13 -0.04 1.41 1.68 1bb6A1 ILE 92 H 0.03 0.67 -0.12 -0.55 8.25 8.28 1bb6A1 ILE 92 HA -0.22 -0.01 0.39 -0.75 4.18 3.59 1bb6A1 ILE 92 HB -0.08 0.10 0.04 -0.04 1.89 1.90 1bb6A1 ILE 92 HG12 -0.05 -0.04 -0.03 -0.04 1.49 1.32 1bb6A1 ILE 92 HG13 0.05 0.01 0.01 -0.04 1.21 1.23 1bb6A1 ILE 92 HG23 -0.25 0.01 -0.15 -0.04 0.93 0.49 1bb6A1 ILE 92 HD13 -0.09 -0.02 -0.12 -0.04 0.88 0.60 1bb6A1 ARG 93 H -0.08 0.39 -0.21 -0.55 8.46 8.01 1bb6A1 ARG 93 HA -0.16 0.04 0.43 -0.75 4.34 3.90 1bb6A1 ARG 93 HB2 -0.06 0.10 0.19 -0.04 1.90 2.09 1bb6A1 ARG 93 HB3 -0.04 0.08 0.19 -0.04 1.80 1.99 1bb6A1 ARG 93 HG2 -0.02 0.02 -0.08 -0.04 1.67 1.55 1bb6A1 ARG 93 HG3 -0.05 -0.03 0.06 -0.04 1.67 1.61 1bb6A1 ARG 93 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.14 1bb6A1 ARG 93 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.16 1bb6A1 CYS 94 H -0.04 0.51 -0.19 -0.55 8.50 8.23 1bb6A1 CYS 94 HA -0.02 0.07 0.51 -0.75 4.58 4.38 1bb6A1 CYS 94 HB2 0.03 0.06 0.05 -0.04 2.97 3.07 1bb6A1 CYS 94 HB3 0.02 0.05 0.12 -0.04 2.97 3.12 1bb6A1 ALA 95 H -0.14 0.70 -0.01 -0.55 8.40 8.41 1bb6A1 ALA 95 HA 0.00 -0.04 0.34 -0.75 4.34 3.89 1bb6A1 ALA 95 HB3 -0.61 0.01 0.06 -0.04 1.41 0.83 1bb6A1 LYS 96 H -0.32 0.57 -0.30 -0.55 8.42 7.82 1bb6A1 LYS 96 HA -0.42 -0.01 0.36 -0.75 4.32 3.49 1bb6A1 LYS 96 HB2 -0.32 0.16 0.14 -0.04 1.87 1.80 1bb6A1 LYS 96 HB3 -0.53 -0.05 -0.03 -0.04 1.79 1.14 1bb6A1 LYS 96 HG2 -1.33 -0.08 -0.02 -0.04 1.46 -0.01 1bb6A1 LYS 96 HG3 -0.64 0.19 -0.00 -0.04 1.46 0.97 1bb6A1 LYS 96 HD2 -0.37 -0.03 -0.09 -0.04 1.69 1.15 1bb6A1 LYS 96 HD3 -0.70 -0.04 -0.04 -0.04 1.68 0.87 1bb6A1 LYS 96 HE2 -0.62 -0.01 -0.17 -0.04 2.99 2.15 1bb6A1 LYS 96 HE3 -0.48 -0.09 -0.17 -0.04 2.99 2.21 1bb6A1 ARG 97 H -0.11 0.36 -0.27 -0.55 8.46 7.88 1bb6A1 ARG 97 HA 0.04 0.03 0.44 -0.75 4.34 4.09 1bb6A1 ARG 97 HB2 0.03 0.01 0.11 -0.04 1.90 2.01 1bb6A1 ARG 97 HB3 -0.01 0.12 0.19 -0.04 1.80 2.06 1bb6A1 ARG 97 HG2 0.18 0.02 -0.09 -0.04 1.67 1.74 1bb6A1 ARG 97 HG3 0.23 -0.05 -0.27 -0.04 1.67 1.53 1bb6A1 ARG 97 HD2 0.10 -0.02 0.09 -0.04 3.22 3.35 1bb6A1 ARG 97 HD3 0.10 0.02 0.01 -0.04 3.22 3.31 1bb6A1 VAL 98 H -0.26 0.45 -0.14 -0.55 8.24 7.74 1bb6A1 VAL 98 HA -0.89 -0.02 0.44 -0.75 4.13 2.91 1bb6A1 VAL 98 HB -0.28 0.14 0.13 -0.04 2.12 2.07 1bb6A1 VAL 98 HG13 -1.17 -0.01 -0.14 -0.04 0.97 -0.39 1bb6A1 VAL 98 HG23 -1.71 0.03 -0.05 -0.04 0.95 -0.82 1bb6A1 VAL 99 H 0.13 0.50 -0.16 -0.55 8.24 8.16 1bb6A1 VAL 99 HA 0.05 0.03 0.31 -0.75 4.13 3.77 1bb6A1 VAL 99 HB 0.18 -0.01 0.05 -0.04 2.12 2.29 1bb6A1 VAL 99 HG13 0.35 -0.04 -0.16 -0.04 0.97 1.07 1bb6A1 VAL 99 HG23 0.42 0.10 -0.02 -0.04 0.95 1.41 1bb6A1 LEU 100 H 0.06 0.31 -0.64 -0.55 8.37 7.56 1bb6A1 LEU 100 HA 0.06 0.05 0.60 -0.75 4.35 4.30 1bb6A1 LEU 100 HB2 0.09 0.16 0.10 -0.04 1.64 1.95 1bb6A1 LEU 100 HB3 0.07 -0.08 0.08 -0.04 1.64 1.66 1bb6A1 LEU 100 HG 0.20 0.32 0.04 -0.04 1.64 2.16 1bb6A1 LEU 100 HD13 0.12 -0.04 -0.01 -0.04 0.93 0.96 1bb6A1 LEU 100 HD23 0.07 -0.02 -0.03 -0.04 0.89 0.87 1bb6A1 ASP 101 H 0.05 0.33 -0.11 -0.55 8.40 8.12 1bb6A1 ASP 101 HA 0.05 0.07 0.45 -0.75 4.63 4.45 1bb6A1 ASP 101 HB2 0.11 0.19 0.16 -0.04 2.71 3.13 1bb6A1 ASP 101 HB3 0.05 -0.13 0.07 -0.04 2.70 2.64 1bb6A1 PRO 102 HA -0.00 0.13 0.37 -0.51 4.44 4.43 1bb6A1 PRO 102 HB2 -0.01 -0.03 0.07 -0.04 2.28 2.27 1bb6A1 PRO 102 HB3 -0.01 0.03 0.08 -0.04 2.02 2.09 1bb6A1 PRO 102 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 1bb6A1 PRO 102 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 1bb6A1 PRO 102 HD2 0.01 0.06 0.20 -0.04 3.68 3.90 1bb6A1 PRO 102 HD3 0.02 0.17 0.25 -0.04 3.65 4.05 1bb6A1 ASN 103 H -0.02 0.08 -0.22 -0.55 8.53 7.82 1bb6A1 ASN 103 HA -0.02 0.08 0.41 -0.75 4.76 4.48 1bb6A1 ASN 103 HB2 -0.05 0.01 -0.06 -0.04 2.88 2.74 1bb6A1 ASN 103 HB3 -0.04 -0.03 -0.20 -0.04 2.79 2.48 1bb6A1 ASN 103 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.91 1bb6A1 ASN 103 HD22 -0.05 0.02 -0.08 -0.04 7.74 7.59 1bb6A1 GLY 104 H -0.04 0.42 -0.44 -0.55 8.43 7.83 1bb6A1 GLY 104 HA2 -0.03 0.36 0.31 -0.51 4.01 4.14 1bb6A1 GLY 104 HA3 -0.09 -0.00 0.36 -0.51 4.01 3.76 1bb6A1 ILE 105 H -0.29 0.23 0.19 -0.55 8.25 7.83 1bb6A1 ILE 105 HA 0.00 0.04 0.37 -0.75 4.18 3.85 1bb6A1 ILE 105 HB -0.69 0.07 0.11 -0.04 1.89 1.35 1bb6A1 ILE 105 HG12 -2.01 -0.03 -0.03 -0.04 1.49 -0.62 1bb6A1 ILE 105 HG13 -1.38 -0.05 0.10 -0.04 1.21 -0.16 1bb6A1 ILE 105 HG23 -1.41 0.01 -0.02 -0.04 0.93 -0.53 1bb6A1 ILE 105 HD13 -1.53 0.01 -0.06 -0.04 0.88 -0.73 1bb6A1 GLY 106 H -0.22 0.43 -0.38 -0.55 8.43 7.71 1bb6A1 GLY 106 HA2 0.20 0.00 0.33 -0.51 4.01 4.04 1bb6A1 GLY 106 HA3 0.03 0.12 0.25 -0.51 4.01 3.90 1bb6A1 ALA 107 H -0.08 0.37 -0.66 -0.55 8.40 7.48 1bb6A1 ALA 107 HA -0.12 0.03 0.37 -0.75 4.34 3.87 1bb6A1 ALA 107 HB3 -0.57 -0.01 -0.05 -0.04 1.41 0.75 1bb6A1 TRP 108 H 0.27 0.35 -0.26 -0.55 7.97 7.78 1bb6A1 TRP 108 HA 0.09 0.10 0.72 -0.75 4.62 4.77 1bb6A1 TRP 108 HB2 0.04 0.16 0.18 -0.04 3.23 3.58 1bb6A1 TRP 108 HB3 0.15 -0.15 0.02 -0.04 3.23 3.21 1bb6A1 TRP 108 HD1 0.13 0.02 0.02 -0.04 7.22 7.34 1bb6A1 TRP 108 HE1 0.11 0.24 -0.06 -0.04 10.20 10.45 1bb6A1 TRP 108 HE3 -0.27 0.14 0.06 -0.04 7.59 7.48 1bb6A1 TRP 108 HZ2 -0.17 -0.07 -0.05 -0.04 7.44 7.11 1bb6A1 TRP 108 HZ3 -0.21 0.01 -0.17 -0.04 7.13 6.73 1bb6A1 TRP 108 HH2 -0.10 0.14 0.01 -0.04 7.19 7.20 1bb6A1 VAL 109 H 0.20 0.25 0.14 -0.55 8.24 8.29 1bb6A1 VAL 109 HA 0.14 0.12 0.36 -0.75 4.13 3.99 1bb6A1 VAL 109 HB 0.14 -0.01 0.13 -0.04 2.12 2.34 1bb6A1 VAL 109 HG13 0.06 0.01 -0.07 -0.04 0.97 0.93 1bb6A1 VAL 109 HG23 0.08 0.03 0.04 -0.04 0.95 1.06 1bb6A1 ALA 110 H 0.28 0.14 -0.13 -0.55 8.40 8.14 1bb6A1 ALA 110 HA 0.18 0.11 0.32 -0.75 4.34 4.20 1bb6A1 ALA 110 HB3 0.30 0.04 -0.09 -0.04 1.41 1.62 1bb6A1 TRP 111 H 0.43 0.17 -0.44 -0.55 7.97 7.58 1bb6A1 TRP 111 HA -0.01 0.02 0.43 -0.75 4.62 4.30 1bb6A1 TRP 111 HB2 -0.02 -0.05 0.07 -0.04 3.23 3.19 1bb6A1 TRP 111 HB3 0.10 0.29 0.14 -0.04 3.23 3.72 1bb6A1 TRP 111 HD1 -0.21 0.08 0.01 -0.04 7.22 7.06 1bb6A1 TRP 111 HE1 -0.19 -0.06 -0.06 -0.04 10.20 9.84 1bb6A1 TRP 111 HE3 0.01 0.12 -0.27 -0.04 7.59 7.41 1bb6A1 TRP 111 HZ2 -0.09 -0.01 -0.05 -0.04 7.44 7.24 1bb6A1 TRP 111 HZ3 -0.02 0.05 -0.09 -0.04 7.13 7.03 1bb6A1 TRP 111 HH2 -0.04 0.03 -0.04 -0.04 7.19 7.10 1bb6A1 ARG 112 H 0.35 0.48 -0.04 -0.55 8.46 8.70 1bb6A1 ARG 112 HA -0.22 -0.02 0.39 -0.75 4.34 3.74 1bb6A1 ARG 112 HB2 0.10 0.08 0.11 -0.04 1.90 2.14 1bb6A1 ARG 112 HB3 0.04 -0.01 0.01 -0.04 1.80 1.80 1bb6A1 ARG 112 HG2 0.58 -0.10 0.02 -0.04 1.67 2.13 1bb6A1 ARG 112 HG3 0.35 0.15 -0.01 -0.04 1.67 2.13 1bb6A1 ARG 112 HD2 0.15 -0.05 0.02 -0.04 3.22 3.30 1bb6A1 ARG 112 HD3 0.16 0.12 0.06 -0.04 3.22 3.52 1bb6A1 LEU 113 H -0.11 0.34 -0.31 -0.55 8.37 7.74 1bb6A1 LEU 113 HA -0.29 0.09 0.62 -0.75 4.35 4.02 1bb6A1 LEU 113 HB2 -0.15 0.13 0.09 -0.04 1.64 1.67 1bb6A1 LEU 113 HB3 -0.46 0.00 0.06 -0.04 1.64 1.20 1bb6A1 LEU 113 HG -0.21 -0.02 0.00 -0.04 1.64 1.36 1bb6A1 LEU 113 HD13 -0.13 -0.02 -0.06 -0.04 0.93 0.68 1bb6A1 LEU 113 HD23 -0.65 0.00 -0.07 -0.04 0.89 0.13 1bb6A1 HIS 114 H -0.31 0.48 0.02 -0.55 8.41 8.06 1bb6A1 HIS 114 HA -0.42 0.30 1.10 -0.75 4.63 4.86 1bb6A1 HIS 114 HB2 -0.95 0.04 -0.01 -0.04 3.26 2.30 1bb6A1 HIS 114 HB3 -1.18 -0.06 0.07 -0.04 3.20 2.00 1bb6A1 HIS 114 HD2 -0.97 -0.01 -0.03 -0.04 6.97 5.92 1bb6A1 HIS 114 HE1 -0.14 -0.01 -0.03 -0.04 7.75 7.52 1bb6A1 CYS 115 H -0.47 0.33 0.07 -0.55 8.50 7.89 1bb6A1 CYS 115 HA -0.20 0.13 0.85 -0.75 4.58 4.61 1bb6A1 CYS 115 HB2 -1.23 0.06 0.09 -0.04 2.97 1.86 1bb6A1 CYS 115 HB3 -0.31 -0.10 -0.01 -0.04 2.97 2.52 1bb6A1 GLN 116 H -1.08 0.58 0.12 -0.55 8.47 7.54 1bb6A1 GLN 116 HA -0.84 -0.11 0.42 -0.75 4.36 3.08 1bb6A1 GLN 116 HB2 -1.93 -0.07 0.04 -0.04 2.15 0.15 1bb6A1 GLN 116 HB3 -0.64 0.29 0.15 -0.04 2.02 1.77 1bb6A1 GLN 116 HG2 -0.25 0.04 -0.25 -0.04 2.40 1.90 1bb6A1 GLN 116 HG3 -0.26 -0.10 0.01 -0.04 2.39 1.99 1bb6A1 GLN 116 HE21 0.04 -0.05 0.03 -0.04 6.97 6.95 1bb6A1 GLN 116 HE22 -0.21 0.29 0.14 -0.04 7.69 7.88 1bb6A1 ASN 117 H -0.19 0.05 0.20 -0.55 8.53 8.04 1bb6A1 ASN 117 HA -0.07 -0.04 0.33 -0.75 4.76 4.23 1bb6A1 ASN 117 HB2 -0.13 0.26 -0.05 -0.04 2.88 2.91 1bb6A1 ASN 117 HB3 -0.07 -0.04 0.20 -0.04 2.79 2.84 1bb6A1 ASN 117 HD21 -0.04 -0.02 -0.04 -0.04 7.03 6.88 1bb6A1 ASN 117 HD22 -0.08 0.06 -0.07 -0.04 7.74 7.62 1bb6A1 GLN 118 H -0.10 0.24 -0.02 -0.55 8.47 8.04 1bb6A1 GLN 118 HA -0.04 0.16 0.79 -0.75 4.36 4.52 1bb6A1 GLN 118 HB2 -0.03 0.03 -0.17 -0.04 2.15 1.94 1bb6A1 GLN 118 HB3 0.01 -0.10 0.02 -0.04 2.02 1.90 1bb6A1 GLN 118 HG2 -0.17 0.15 -0.84 -0.04 2.40 1.50 1bb6A1 GLN 118 HG3 -0.10 0.23 -0.35 -0.04 2.39 2.13 1bb6A1 GLN 118 HE21 -0.10 -0.09 -0.05 -0.04 6.97 6.69 1bb6A1 GLN 118 HE22 -0.17 0.10 -0.20 -0.04 7.69 7.38 1bb6A1 ASP 119 H 0.02 0.23 0.11 -0.55 8.40 8.22 1bb6A1 ASP 119 HA 0.04 0.05 0.69 -0.75 4.63 4.66 1bb6A1 ASP 119 HB2 0.02 0.08 0.08 -0.04 2.71 2.85 1bb6A1 ASP 119 HB3 0.03 0.05 0.20 -0.04 2.70 2.94 1bb6A1 LEU 120 H 0.09 0.23 0.15 -0.55 8.37 8.30 1bb6A1 LEU 120 HA 0.39 0.22 0.70 -0.75 4.35 4.90 1bb6A1 LEU 120 HB2 0.13 -0.04 -0.02 -0.04 1.64 1.67 1bb6A1 LEU 120 HB3 0.21 0.03 0.05 -0.04 1.64 1.89 1bb6A1 LEU 120 HG 0.06 0.18 -0.18 -0.04 1.64 1.65 1bb6A1 LEU 120 HD13 0.02 0.02 -0.16 -0.04 0.93 0.77 1bb6A1 LEU 120 HD23 0.09 0.06 -0.14 -0.04 0.89 0.86 1bb6A1 ARG 121 H 0.09 0.13 -0.13 -0.55 8.46 8.00 1bb6A1 ARG 121 HA 0.08 0.04 0.38 -0.75 4.34 4.09 1bb6A1 ARG 121 HB2 0.05 0.01 0.12 -0.04 1.90 2.03 1bb6A1 ARG 121 HB3 0.03 0.04 0.04 -0.04 1.80 1.88 1bb6A1 ARG 121 HG2 0.04 -0.02 0.06 -0.04 1.67 1.70 1bb6A1 ARG 121 HG3 0.03 0.06 0.02 -0.04 1.67 1.73 1bb6A1 ARG 121 HD2 0.02 -0.02 -0.29 -0.04 3.22 2.89 1bb6A1 ARG 121 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.16 1bb6A1 SER 122 H 0.02 0.16 -0.31 -0.55 8.46 7.78 1bb6A1 SER 122 HA -0.02 0.04 0.40 -0.75 4.49 4.15 1bb6A1 SER 122 HB2 -0.15 0.06 0.02 -0.04 3.95 3.83 1bb6A1 SER 122 HB3 -0.07 0.00 0.05 -0.04 3.93 3.88 1bb6A1 TYR 123 H 0.16 0.45 -0.27 -0.55 8.29 8.08 1bb6A1 TYR 123 HA 0.06 0.11 0.44 -0.75 4.56 4.42 1bb6A1 TYR 123 HB2 0.09 0.09 0.13 -0.04 3.06 3.33 1bb6A1 TYR 123 HB3 0.11 -0.08 0.02 -0.04 2.98 2.98 1bb6A1 TYR 123 HD2 0.10 -0.02 0.04 -0.04 7.15 7.23 1bb6A1 TYR 123 HE2 0.07 0.05 0.00 -0.04 6.85 6.93 1bb6A1 VAL 124 H 0.12 0.25 -0.20 -0.55 8.24 7.86 1bb6A1 VAL 124 HA 0.08 0.17 0.73 -0.75 4.13 4.35 1bb6A1 VAL 124 HB 0.07 -0.10 0.05 -0.04 2.12 2.10 1bb6A1 VAL 124 HG13 0.12 -0.01 -0.19 -0.04 0.97 0.85 1bb6A1 VAL 124 HG23 0.09 0.01 0.00 -0.04 0.95 1.01 1bb6A1 ALA 125 H 0.04 0.23 -0.00 -0.55 8.40 8.12 1bb6A1 ALA 125 HA 0.02 -0.11 0.38 -0.75 4.34 3.88 1bb6A1 ALA 125 HB3 0.00 0.05 0.07 -0.04 1.41 1.50 1bb6A1 GLY 126 H 0.01 0.06 0.21 -0.55 8.43 8.17 1bb6A1 GLY 126 HA2 0.00 0.00 0.34 -0.51 4.01 3.85 1bb6A1 GLY 126 HA3 -0.00 0.14 0.47 -0.51 4.01 4.11 1bb6A1 CYS 127 H 0.01 0.44 -0.10 -0.55 8.50 8.31 1bb6A1 CYS 127 HA 0.00 0.12 0.54 -0.75 4.58 4.49 1bb6A1 CYS 127 HB2 0.02 -0.00 0.11 -0.04 2.97 3.06 1bb6A1 CYS 127 HB3 0.01 -0.02 0.06 -0.04 2.97 2.99 1bb6A1 GLY 128 H 0.01 -0.03 -0.09 -0.55 8.43 7.78 1bb6A1 GLY 128 HA2 0.01 -0.01 0.23 -0.51 4.01 3.73 1bb6A1 GLY 128 HA3 0.01 0.16 0.39 -0.51 4.01 4.06 1bb6A1 VAL 129 H 0.02 -0.02 -0.17 -0.55 8.24 7.52 1bb6A1 VAL 129 HA 0.02 0.30 0.64 -0.75 4.13 4.34 1bb6A1 VAL 129 HB 0.03 -0.00 -0.00 -0.04 2.12 2.10 1bb6A1 VAL 129 HG13 0.02 0.05 -0.18 -0.04 0.97 0.81 1bb6A1 VAL 129 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.79