============================================================================= 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 5 0.900 -34.886 31.134 -0.553 -99.200 -91.000 TRP 32 1.040 -31.935 17.976 -0.611 -99.200 -91.000 TRP6 32 1.020 -31.746 20.327 -0.672 -99.200 -91.000 TYR 33 0.840 -23.753 15.523 -1.068 -99.200 -91.000 PHE 37 1.000 -19.213 29.340 10.475 -99.200 -91.000 TYR 43 0.840 -25.648 10.142 1.128 -99.200 -91.000 PHE 44 1.000 -29.506 15.931 6.202 -99.200 -91.000 TYR 47 0.840 -35.788 9.205 -6.579 -99.200 -91.000 TYR 48 0.840 -34.602 3.324 -1.458 -99.200 -91.000 TYR 54 0.840 -37.884 10.897 2.718 -99.200 -91.000 PHE 56 1.000 -33.312 12.434 6.019 -99.200 -91.000 PHE 60 1.000 -30.419 13.287 9.933 -99.200 -91.000 PHE 65 1.000 -33.170 17.869 9.875 -99.200 -91.000 PHE 74 1.000 -34.239 14.546 -3.314 -99.200 -91.000 TYR 89 0.840 -29.405 22.057 5.373 -99.200 -91.000 PHE 90 1.000 -23.862 23.210 -0.335 -99.200 -91.000 PHE 101 1.000 -23.034 20.259 -4.623 -99.200 -91.000 PHE 109 1.000 -31.985 28.520 13.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bdbB1 ILE 3 HA 0.01 -0.07 0.24 -0.75 4.18 3.61 3bdbB1 ILE 3 HB -0.00 -0.01 0.02 -0.04 1.89 1.85 3bdbB1 ILE 3 HG12 0.00 0.02 -0.38 -0.04 1.49 1.09 3bdbB1 ILE 3 HG13 -0.00 -0.01 -0.06 -0.04 1.21 1.10 3bdbB1 ILE 3 HG23 0.00 -0.01 0.02 -0.04 0.93 0.90 3bdbB1 ILE 3 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 3bdbB1 LYS 4 H 0.01 0.14 0.07 -0.55 8.42 8.08 3bdbB1 LYS 4 HA 0.03 0.01 0.15 -0.75 4.32 3.76 3bdbB1 LYS 4 HB2 0.02 -0.00 0.02 -0.04 1.87 1.86 3bdbB1 LYS 4 HB3 0.03 0.00 0.14 -0.04 1.79 1.92 3bdbB1 LYS 4 HG2 0.04 0.16 -0.02 -0.04 1.46 1.60 3bdbB1 LYS 4 HG3 0.05 0.01 -0.27 -0.04 1.46 1.21 3bdbB1 LYS 4 HD2 0.05 -0.01 0.01 -0.04 1.69 1.70 3bdbB1 LYS 4 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.60 3bdbB1 LYS 4 HE2 0.02 0.03 0.02 -0.04 2.99 3.03 3bdbB1 LYS 4 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 3bdbB1 GLU 5 H 0.04 0.10 0.16 -0.55 8.60 8.36 3bdbB1 GLU 5 HA 0.05 0.02 0.23 -0.75 4.29 3.83 3bdbB1 GLU 5 HB2 0.04 -0.00 0.18 -0.04 2.09 2.27 3bdbB1 GLU 5 HB3 0.06 0.06 -0.06 -0.04 1.99 2.01 3bdbB1 GLU 5 HG2 0.04 0.06 0.06 -0.04 2.34 2.46 3bdbB1 GLU 5 HG3 0.04 -0.08 0.11 -0.04 2.34 2.37 3bdbB1 LEU 6 H 0.08 0.06 0.12 -0.55 8.37 8.08 3bdbB1 LEU 6 HA 0.15 0.23 0.67 -0.75 4.35 4.64 3bdbB1 LEU 6 HB2 0.09 -0.03 0.09 -0.04 1.64 1.75 3bdbB1 LEU 6 HB3 0.10 -0.10 -0.17 -0.04 1.64 1.43 3bdbB1 LEU 6 HG 0.18 -0.10 -0.30 -0.04 1.64 1.39 3bdbB1 LEU 6 HD13 0.21 0.05 -0.21 -0.04 0.93 0.93 3bdbB1 LEU 6 HD23 0.16 -0.00 -0.09 -0.04 0.89 0.92 3bdbB1 HIS 7 H 0.23 0.42 0.36 -0.55 8.41 8.88 3bdbB1 HIS 7 HA 0.05 0.11 0.80 -0.75 4.63 4.84 3bdbB1 HIS 7 HB2 0.08 0.05 0.17 -0.04 3.26 3.52 3bdbB1 HIS 7 HB3 0.09 -0.08 0.17 -0.04 3.20 3.34 3bdbB1 HIS 7 HD2 0.03 -0.06 -0.12 -0.04 6.97 6.77 3bdbB1 HIS 7 HE1 0.02 -0.02 0.02 -0.04 7.75 7.72 3bdbB1 VAL 8 H -0.11 0.25 0.06 -0.55 8.24 7.89 3bdbB1 VAL 8 HA -0.08 0.13 0.74 -0.75 4.13 4.16 3bdbB1 VAL 8 HB -0.11 -0.01 0.14 -0.04 2.12 2.10 3bdbB1 VAL 8 HG13 -0.05 -0.00 -0.07 -0.04 0.97 0.81 3bdbB1 VAL 8 HG23 -0.02 0.03 0.04 -0.04 0.95 0.97 3bdbB1 LYS 9 H -0.10 0.41 -0.03 -0.55 8.42 8.14 3bdbB1 LYS 9 HA -0.19 0.18 0.89 -0.75 4.32 4.46 3bdbB1 LYS 9 HB2 -0.02 0.02 -0.22 -0.04 1.87 1.61 3bdbB1 LYS 9 HB3 -0.04 -0.06 0.02 -0.04 1.79 1.68 3bdbB1 LYS 9 HG2 -0.08 -0.06 -0.13 -0.04 1.46 1.16 3bdbB1 LYS 9 HG3 -0.03 0.08 -0.07 -0.04 1.46 1.40 3bdbB1 LYS 9 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 3bdbB1 LYS 9 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 3bdbB1 LYS 9 HE2 0.28 0.01 -0.01 -0.04 2.99 3.23 3bdbB1 LYS 9 HE3 0.49 -0.03 -0.07 -0.04 2.99 3.33 3bdbB1 THR 10 H -0.09 0.15 0.02 -0.55 8.28 7.81 3bdbB1 THR 10 HA -0.08 0.06 0.30 -0.75 4.39 3.90 3bdbB1 THR 10 HB -0.06 0.02 0.07 -0.04 4.32 4.32 3bdbB1 THR 10 HG23 -0.04 -0.01 -0.23 -0.04 1.22 0.90 3bdbB1 VAL 11 H -0.17 0.12 0.40 -0.55 8.24 8.04 3bdbB1 VAL 11 HA -0.12 0.14 0.88 -0.75 4.13 4.27 3bdbB1 VAL 11 HB -0.31 0.20 -0.22 -0.04 2.12 1.74 3bdbB1 VAL 11 HG13 -0.66 -0.01 -0.35 -0.04 0.97 -0.09 3bdbB1 VAL 11 HG23 -0.14 -0.00 -0.11 -0.04 0.95 0.65 3bdbB1 LYS 12 H -0.08 0.18 0.14 -0.55 8.42 8.10 3bdbB1 LYS 12 HA 0.02 0.08 0.72 -0.75 4.32 4.39 3bdbB1 LYS 12 HB2 -0.02 -0.04 0.12 -0.04 1.87 1.88 3bdbB1 LYS 12 HB3 0.01 0.12 -0.07 -0.04 1.79 1.80 3bdbB1 LYS 12 HG2 0.00 0.13 0.00 -0.04 1.46 1.56 3bdbB1 LYS 12 HG3 -0.02 -0.08 -0.13 -0.04 1.46 1.19 3bdbB1 LYS 12 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 3bdbB1 LYS 12 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3bdbB1 LYS 12 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 3bdbB1 LYS 12 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 3bdbB1 ARG 13 H 0.16 0.13 0.18 -0.55 8.46 8.38 3bdbB1 ARG 13 HA 0.28 0.11 0.51 -0.75 4.34 4.49 3bdbB1 ARG 13 HB2 0.14 -0.05 0.20 -0.04 1.90 2.15 3bdbB1 ARG 13 HB3 0.07 0.01 0.21 -0.04 1.80 2.05 3bdbB1 ARG 13 HG2 0.03 0.02 -0.01 -0.04 1.67 1.67 3bdbB1 ARG 13 HG3 0.08 0.14 0.05 -0.04 1.67 1.90 3bdbB1 ARG 13 HD2 -0.01 0.04 0.05 -0.04 3.22 3.25 3bdbB1 ARG 13 HD3 -0.03 0.00 0.05 -0.04 3.22 3.20 3bdbB1 GLY 14 H 0.08 0.39 0.31 -0.55 8.43 8.65 3bdbB1 GLY 14 HA2 0.01 -0.02 0.32 -0.51 4.01 3.81 3bdbB1 GLY 14 HA3 0.01 0.14 0.81 -0.51 4.01 4.46 3bdbB1 GLU 15 H -0.01 0.32 -0.14 -0.55 8.60 8.23 3bdbB1 GLU 15 HA -0.03 0.01 0.58 -0.75 4.29 4.09 3bdbB1 GLU 15 HB2 -0.05 -0.07 0.23 -0.04 2.09 2.16 3bdbB1 GLU 15 HB3 -0.09 -0.04 0.07 -0.04 1.99 1.89 3bdbB1 GLU 15 HG2 -0.07 0.18 -0.07 -0.04 2.34 2.34 3bdbB1 GLU 15 HG3 -0.04 -0.04 0.20 -0.04 2.34 2.42 3bdbB1 ASN 16 H -0.04 0.13 0.23 -0.55 8.53 8.29 3bdbB1 ASN 16 HA -0.08 0.26 0.79 -0.75 4.76 4.97 3bdbB1 ASN 16 HB2 -0.05 -0.04 0.20 -0.04 2.88 2.95 3bdbB1 ASN 16 HB3 -0.07 0.05 0.03 -0.04 2.79 2.76 3bdbB1 ASN 16 HD21 -0.04 0.02 0.02 -0.04 7.03 6.99 3bdbB1 ASN 16 HD22 -0.04 -0.02 0.03 -0.04 7.74 7.68 3bdbB1 VAL 17 H -0.11 0.51 0.23 -0.55 8.24 8.31 3bdbB1 VAL 17 HA -0.08 0.17 0.93 -0.75 4.13 4.41 3bdbB1 VAL 17 HB -0.11 0.08 -0.10 -0.04 2.12 1.94 3bdbB1 VAL 17 HG13 -0.12 -0.01 -0.27 -0.04 0.97 0.53 3bdbB1 VAL 17 HG23 -0.13 -0.01 -0.06 -0.04 0.95 0.70 3bdbB1 THR 18 H -0.07 0.21 0.15 -0.55 8.28 8.02 3bdbB1 THR 18 HA -0.13 0.33 0.85 -0.75 4.39 4.67 3bdbB1 THR 18 HB -0.05 -0.03 0.06 -0.04 4.32 4.26 3bdbB1 THR 18 HG23 -0.06 -0.02 -0.29 -0.04 1.22 0.81 3bdbB1 MET 19 H -0.22 1.28 0.37 -0.55 8.47 9.35 3bdbB1 MET 19 HA -0.03 0.19 0.91 -0.75 4.52 4.84 3bdbB1 MET 19 HB2 -0.58 -0.02 -0.01 -0.04 2.15 1.49 3bdbB1 MET 19 HB3 -0.02 0.00 -0.02 -0.04 2.03 1.95 3bdbB1 MET 19 HG2 -0.09 0.07 -0.11 -0.04 2.63 2.46 3bdbB1 MET 19 HG3 -0.26 -0.04 -0.44 -0.04 2.56 1.77 3bdbB1 MET 19 HE3 -1.04 0.01 -0.20 -0.04 2.10 0.83 3bdbB1 GLU 20 H 0.13 0.20 0.08 -0.55 8.60 8.46 3bdbB1 GLU 20 HA 0.18 0.01 0.27 -0.75 4.29 4.00 3bdbB1 GLU 20 HB2 0.07 0.02 0.09 -0.04 2.09 2.23 3bdbB1 GLU 20 HB3 0.08 0.04 -0.10 -0.04 1.99 1.97 3bdbB1 GLU 20 HG2 0.03 -0.05 -0.27 -0.04 2.34 2.01 3bdbB1 GLU 20 HG3 -0.02 0.06 -0.07 -0.04 2.34 2.26 3bdbB1 CYS 21 H 0.34 0.21 0.11 -0.55 8.50 8.61 3bdbB1 CYS 21 HA 0.13 0.16 0.28 -0.75 4.58 4.39 3bdbB1 CYS 21 HB2 0.28 0.07 -0.02 -0.04 2.97 3.25 3bdbB1 CYS 21 HB3 0.43 -0.01 0.07 -0.04 2.97 3.41 3bdbB1 SER 22 H 0.07 0.26 -0.09 -0.55 8.46 8.14 3bdbB1 SER 22 HA 0.09 0.17 0.83 -0.75 4.49 4.83 3bdbB1 SER 22 HB2 0.04 -0.01 0.05 -0.04 3.95 3.99 3bdbB1 SER 22 HB3 0.03 0.27 -0.08 -0.04 3.93 4.11 3bdbB1 MET 23 H 0.13 0.18 -0.16 -0.55 8.47 8.07 3bdbB1 MET 23 HA 0.02 -0.01 0.38 -0.75 4.52 4.16 3bdbB1 MET 23 HB2 0.09 0.18 -0.48 -0.04 2.15 1.90 3bdbB1 MET 23 HB3 0.05 0.04 -0.11 -0.04 2.03 1.97 3bdbB1 MET 23 HG2 0.12 0.16 -0.29 -0.04 2.63 2.58 3bdbB1 MET 23 HG3 0.05 -0.05 -0.05 -0.04 2.56 2.47 3bdbB1 MET 23 HE3 0.22 0.01 0.01 -0.04 2.10 2.31 3bdbB1 SER 24 H 0.04 0.18 -0.18 -0.55 8.46 7.95 3bdbB1 SER 24 HA 0.01 0.03 0.44 -0.75 4.49 4.22 3bdbB1 SER 24 HB2 0.03 -0.05 0.13 -0.04 3.95 4.02 3bdbB1 SER 24 HB3 0.01 0.04 0.11 -0.04 3.93 4.05 3bdbB1 LYS 25 H -0.01 0.52 0.51 -0.55 8.42 8.87 3bdbB1 LYS 25 HA -0.02 -0.04 0.13 -0.75 4.32 3.65 3bdbB1 LYS 25 HB2 -0.00 0.60 0.27 -0.04 1.87 2.69 3bdbB1 LYS 25 HB3 -0.01 -0.05 0.28 -0.04 1.79 1.97 3bdbB1 LYS 25 HG2 -0.02 -0.01 0.14 -0.04 1.46 1.53 3bdbB1 LYS 25 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.36 3bdbB1 LYS 25 HD2 0.00 0.05 0.03 -0.04 1.69 1.74 3bdbB1 LYS 25 HD3 -0.00 -0.01 0.05 -0.04 1.68 1.68 3bdbB1 LYS 25 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 3bdbB1 LYS 25 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 3bdbB1 VAL 26 H -0.04 0.20 0.22 -0.55 8.24 8.07 3bdbB1 VAL 26 HA -0.07 0.07 0.44 -0.75 4.13 3.82 3bdbB1 VAL 26 HB -0.08 0.04 -0.06 -0.04 2.12 1.97 3bdbB1 VAL 26 HG13 -0.12 -0.08 -0.09 -0.04 0.97 0.63 3bdbB1 VAL 26 HG23 -0.10 0.06 0.01 -0.04 0.95 0.87 3bdbB1 THR 27 H -0.08 -0.01 0.10 -0.55 8.28 7.74 3bdbB1 THR 27 HA -0.06 0.18 -0.21 -0.75 4.39 3.56 3bdbB1 THR 27 HB -0.07 -0.05 0.16 -0.04 4.32 4.32 3bdbB1 THR 27 HG23 -0.05 -0.01 -0.11 -0.04 1.22 1.01 3bdbB1 ASN 28 H -0.10 0.12 0.14 -0.55 8.53 8.14 3bdbB1 ASN 28 HA -0.11 0.23 0.99 -0.75 4.76 5.11 3bdbB1 ASN 28 HB2 -0.08 0.07 -0.02 -0.04 2.88 2.81 3bdbB1 ASN 28 HB3 -0.10 0.04 0.27 -0.04 2.79 2.97 3bdbB1 ASN 28 HD21 -0.06 0.05 -0.03 -0.04 7.03 6.94 3bdbB1 ASN 28 HD22 -0.06 0.05 0.00 -0.04 7.74 7.69 3bdbB1 LYS 29 H -0.22 0.27 0.13 -0.55 8.42 8.05 3bdbB1 LYS 29 HA -0.32 0.06 -0.10 -0.75 4.32 3.21 3bdbB1 LYS 29 HB2 -0.91 0.05 -0.01 -0.04 1.87 0.96 3bdbB1 LYS 29 HB3 -0.62 0.06 0.13 -0.04 1.79 1.32 3bdbB1 LYS 29 HG2 -0.20 -0.03 0.01 -0.04 1.46 1.21 3bdbB1 LYS 29 HG3 -0.23 0.01 0.10 -0.04 1.46 1.31 3bdbB1 LYS 29 HD2 -0.13 0.01 -0.00 -0.04 1.69 1.53 3bdbB1 LYS 29 HD3 -0.14 0.03 0.01 -0.04 1.68 1.53 3bdbB1 LYS 29 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3bdbB1 LYS 29 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 3bdbB1 ASN 30 H -0.20 0.03 -0.62 -0.55 8.53 7.19 3bdbB1 ASN 30 HA -0.09 0.12 0.56 -0.75 4.76 4.59 3bdbB1 ASN 30 HB2 -0.08 -0.01 0.02 -0.04 2.88 2.77 3bdbB1 ASN 30 HB3 -0.03 0.03 0.14 -0.04 2.79 2.89 3bdbB1 ASN 30 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 3bdbB1 ASN 30 HD22 0.05 0.06 0.03 -0.04 7.74 7.83 3bdbB1 ASN 31 H -0.16 0.24 -0.45 -0.55 8.53 7.62 3bdbB1 ASN 31 HA -0.04 0.19 0.88 -0.75 4.76 5.03 3bdbB1 ASN 31 HB2 -0.09 0.06 0.13 -0.04 2.88 2.94 3bdbB1 ASN 31 HB3 -0.07 -0.03 0.32 -0.04 2.79 2.97 3bdbB1 ASN 31 HD21 -0.04 -0.03 -0.03 -0.04 7.03 6.89 3bdbB1 ASN 31 HD22 -0.06 0.10 0.04 -0.04 7.74 7.79 3bdbB1 LEU 32 H -0.10 0.30 0.02 -0.55 8.37 8.04 3bdbB1 LEU 32 HA -0.11 0.27 1.16 -0.75 4.35 4.92 3bdbB1 LEU 32 HB2 -0.19 -0.01 -0.12 -0.04 1.64 1.27 3bdbB1 LEU 32 HB3 -0.27 -0.05 0.02 -0.04 1.64 1.29 3bdbB1 LEU 32 HG -0.57 0.08 -0.55 -0.04 1.64 0.56 3bdbB1 LEU 32 HD13 -0.20 -0.01 -0.20 -0.04 0.93 0.48 3bdbB1 LEU 32 HD23 -0.56 -0.00 -0.02 -0.04 0.89 0.27 3bdbB1 ALA 33 H 0.00 0.59 0.47 -0.55 8.40 8.92 3bdbB1 ALA 33 HA 0.28 0.14 0.95 -0.75 4.34 4.96 3bdbB1 ALA 33 HB3 0.22 0.00 -0.08 -0.04 1.41 1.52 3bdbB1 TRP 34 H 0.47 0.71 0.45 -0.55 7.97 9.05 3bdbB1 TRP 34 HA 0.43 0.36 1.19 -0.75 4.62 5.85 3bdbB1 TRP 34 HB2 0.11 -0.05 0.16 -0.04 3.23 3.41 3bdbB1 TRP 34 HB3 0.34 0.06 0.01 -0.04 3.23 3.60 3bdbB1 TRP 34 HD1 0.02 -0.00 -0.14 -0.04 7.22 7.05 3bdbB1 TRP 34 HE1 -0.15 0.37 -0.04 -0.04 10.20 10.35 3bdbB1 TRP 34 HE3 0.31 0.11 -0.16 -0.04 7.59 7.81 3bdbB1 TRP 34 HZ2 0.08 -0.05 -0.45 -0.04 7.44 6.99 3bdbB1 TRP 34 HZ3 0.20 0.07 -0.41 -0.04 7.13 6.94 3bdbB1 TRP 34 HH2 0.10 0.06 -0.33 -0.04 7.19 6.98 3bdbB1 TYR 35 H 0.81 0.63 0.33 -0.55 8.29 9.51 3bdbB1 TYR 35 HA 0.31 0.36 0.63 -0.75 4.56 5.11 3bdbB1 TYR 35 HB2 0.44 -0.04 -0.10 -0.04 3.06 3.32 3bdbB1 TYR 35 HB3 0.24 -0.18 -0.30 -0.04 2.98 2.70 3bdbB1 TYR 35 HD2 0.35 -0.05 -0.44 -0.04 7.15 6.97 3bdbB1 TYR 35 HE2 0.19 0.03 -0.16 -0.04 6.85 6.86 3bdbB1 ARG 36 H 0.02 0.49 0.18 -0.55 8.46 8.60 3bdbB1 ARG 36 HA -0.60 0.32 1.02 -0.75 4.34 4.33 3bdbB1 ARG 36 HB2 -0.85 0.01 -0.07 -0.04 1.90 0.95 3bdbB1 ARG 36 HB3 -0.80 -0.00 0.07 -0.04 1.80 1.03 3bdbB1 ARG 36 HG2 -0.60 -0.07 -0.48 -0.04 1.67 0.48 3bdbB1 ARG 36 HG3 -1.23 0.06 -0.16 -0.04 1.67 0.30 3bdbB1 ARG 36 HD2 -0.90 -0.03 -0.02 -0.04 3.22 2.23 3bdbB1 ARG 36 HD3 -0.38 -0.06 -0.01 -0.04 3.22 2.73 3bdbB1 GLN 37 H -0.42 0.27 0.05 -0.55 8.47 7.83 3bdbB1 GLN 37 HA -0.10 0.23 0.72 -0.75 4.36 4.46 3bdbB1 GLN 37 HB2 0.04 -0.09 -0.13 -0.04 2.15 1.94 3bdbB1 GLN 37 HB3 -0.08 -0.04 0.06 -0.04 2.02 1.92 3bdbB1 GLN 37 HG2 -0.05 0.02 -0.57 -0.04 2.40 1.76 3bdbB1 GLN 37 HG3 -0.03 0.11 -0.53 -0.04 2.39 1.90 3bdbB1 GLN 37 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.84 3bdbB1 GLN 37 HE22 -0.06 0.30 -0.01 -0.04 7.69 7.88 3bdbB1 SER 38 H -0.15 0.27 -0.03 -0.55 8.46 8.00 3bdbB1 SER 38 HA -0.07 0.09 0.64 -0.75 4.49 4.39 3bdbB1 SER 38 HB2 -0.04 -0.03 0.04 -0.04 3.95 3.88 3bdbB1 SER 38 HB3 -0.00 0.04 0.02 -0.04 3.93 3.95 3bdbB1 PHE 39 H 0.15 0.12 0.12 -0.55 8.34 8.17 3bdbB1 PHE 39 HA -0.02 -0.01 0.27 -0.75 4.62 4.11 3bdbB1 PHE 39 HB2 -0.00 -0.00 0.11 -0.04 3.15 3.21 3bdbB1 PHE 39 HB3 -0.01 0.00 0.08 -0.04 3.06 3.09 3bdbB1 PHE 39 HD2 -0.00 -0.01 -0.06 -0.04 7.28 7.17 3bdbB1 PHE 39 HE2 0.00 -0.00 -0.05 -0.04 7.38 7.29 3bdbB1 PHE 39 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 3bdbB1 GLY 40 H -0.43 0.08 0.13 -0.55 8.43 7.66 3bdbB1 GLY 40 HA2 -0.39 0.00 0.35 -0.51 4.01 3.47 3bdbB1 GLY 40 HA3 -0.78 -0.03 0.29 -0.51 4.01 2.97 3bdbB1 LYS 41 H -0.13 0.62 -0.54 -0.55 8.42 7.82 3bdbB1 LYS 41 HA -0.07 0.13 0.57 -0.75 4.32 4.20 3bdbB1 LYS 41 HB2 -0.05 0.09 0.04 -0.04 1.87 1.91 3bdbB1 LYS 41 HB3 -0.03 -0.17 0.23 -0.04 1.79 1.78 3bdbB1 LYS 41 HG2 -0.04 0.14 -0.19 -0.04 1.46 1.33 3bdbB1 LYS 41 HG3 -0.02 -0.07 -0.01 -0.04 1.46 1.32 3bdbB1 LYS 41 HD2 -0.01 -0.06 0.09 -0.04 1.69 1.67 3bdbB1 LYS 41 HD3 -0.03 0.07 0.11 -0.04 1.68 1.79 3bdbB1 LYS 41 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.95 3bdbB1 LYS 41 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.93 3bdbB1 VAL 42 H -0.01 0.14 0.13 -0.55 8.24 7.95 3bdbB1 VAL 42 HA 0.00 0.19 0.87 -0.75 4.13 4.43 3bdbB1 VAL 42 HB 0.01 -0.07 0.12 -0.04 2.12 2.14 3bdbB1 VAL 42 HG13 0.05 0.01 -0.11 -0.04 0.97 0.89 3bdbB1 VAL 42 HG23 0.01 -0.00 -0.01 -0.04 0.95 0.91 3bdbB1 PRO 43 HA 0.05 0.12 0.19 -0.51 4.44 4.28 3bdbB1 PRO 43 HB2 0.22 -0.00 -0.14 -0.04 2.28 2.32 3bdbB1 PRO 43 HB3 0.26 -0.06 -0.09 -0.04 2.02 2.08 3bdbB1 PRO 43 HG2 0.11 0.03 -0.02 -0.04 2.03 2.11 3bdbB1 PRO 43 HG3 0.16 0.06 -0.04 -0.04 2.03 2.16 3bdbB1 PRO 43 HD2 0.07 0.08 0.12 -0.04 3.68 3.91 3bdbB1 PRO 43 HD3 0.04 0.15 0.18 -0.04 3.65 3.98 3bdbB1 GLN 44 H 0.20 -0.01 -0.10 -0.55 8.47 8.01 3bdbB1 GLN 44 HA 0.25 0.13 0.89 -0.75 4.36 4.88 3bdbB1 GLN 44 HB2 0.00 0.04 0.13 -0.04 2.15 2.28 3bdbB1 GLN 44 HB3 0.09 0.11 0.01 -0.04 2.02 2.18 3bdbB1 GLN 44 HG2 0.07 0.14 -0.63 -0.04 2.40 1.95 3bdbB1 GLN 44 HG3 0.02 -0.00 -0.02 -0.04 2.39 2.35 3bdbB1 GLN 44 HE21 0.06 -0.05 -0.00 -0.04 6.97 6.94 3bdbB1 GLN 44 HE22 0.05 0.02 -0.03 -0.04 7.69 7.69 3bdbB1 TYR 45 H 0.45 0.14 0.09 -0.55 8.29 8.42 3bdbB1 TYR 45 HA -0.98 0.15 0.68 -0.75 4.56 3.65 3bdbB1 TYR 45 HB2 -0.20 0.02 0.09 -0.04 3.06 2.93 3bdbB1 TYR 45 HB3 0.00 -0.00 0.11 -0.04 2.98 3.04 3bdbB1 TYR 45 HD2 -0.20 0.03 -0.05 -0.04 7.15 6.89 3bdbB1 TYR 45 HE2 -0.01 -0.03 -0.13 -0.04 6.85 6.64 3bdbB1 PHE 46 H -0.51 0.15 0.29 -0.55 8.34 7.71 3bdbB1 PHE 46 HA -0.36 0.15 0.72 -0.75 4.62 4.38 3bdbB1 PHE 46 HB2 -0.13 0.14 -0.17 -0.04 3.15 2.95 3bdbB1 PHE 46 HB3 -0.06 0.02 -0.15 -0.04 3.06 2.83 3bdbB1 PHE 46 HD2 -0.24 -0.00 -0.10 -0.04 7.28 6.90 3bdbB1 PHE 46 HE2 -1.33 -0.01 -0.10 -0.04 7.38 5.90 3bdbB1 PHE 46 HZ -1.52 -0.00 -0.09 -0.04 7.32 5.66 3bdbB1 VAL 47 H -0.20 0.38 0.32 -0.55 8.24 8.19 3bdbB1 VAL 47 HA -0.56 0.09 0.37 -0.75 4.13 3.27 3bdbB1 VAL 47 HB -1.95 0.14 0.03 -0.04 2.12 0.30 3bdbB1 VAL 47 HG13 -0.55 -0.01 -0.15 -0.04 0.97 0.22 3bdbB1 VAL 47 HG23 -0.82 0.06 -0.34 -0.04 0.95 -0.19 3bdbB1 ARG 48 H -0.03 0.44 0.16 -0.55 8.46 8.48 3bdbB1 ARG 48 HA 0.34 0.11 1.00 -0.75 4.34 5.04 3bdbB1 ARG 48 HB2 0.23 0.03 0.10 -0.04 1.90 2.23 3bdbB1 ARG 48 HB3 0.49 -0.08 -0.08 -0.04 1.80 2.09 3bdbB1 ARG 48 HG2 0.38 -0.05 -0.06 -0.04 1.67 1.90 3bdbB1 ARG 48 HG3 0.16 0.02 -0.06 -0.04 1.67 1.75 3bdbB1 ARG 48 HD2 0.24 0.31 -0.08 -0.04 3.22 3.65 3bdbB1 ARG 48 HD3 0.16 -0.04 -0.03 -0.04 3.22 3.27 3bdbB1 TYR 49 H 0.25 0.20 0.23 -0.55 8.29 8.42 3bdbB1 TYR 49 HA 0.40 0.19 0.80 -0.75 4.56 5.20 3bdbB1 TYR 49 HB2 -0.34 0.01 0.20 -0.04 3.06 2.88 3bdbB1 TYR 49 HB3 -0.08 0.02 0.27 -0.04 2.98 3.15 3bdbB1 TYR 49 HD2 0.04 -0.04 -0.28 -0.04 7.15 6.83 3bdbB1 TYR 49 HE2 0.03 -0.04 -0.13 -0.04 6.85 6.67 3bdbB1 TYR 50 H -0.63 0.56 -0.04 -0.55 8.29 7.63 3bdbB1 TYR 50 HA 0.05 0.15 0.81 -0.75 4.56 4.81 3bdbB1 TYR 50 HB2 -0.02 -0.02 -0.67 -0.04 3.06 2.31 3bdbB1 TYR 50 HB3 -0.12 -0.12 -0.36 -0.04 2.98 2.33 3bdbB1 TYR 50 HD2 -0.01 -0.01 -0.16 -0.04 7.15 6.93 3bdbB1 TYR 50 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.74 3bdbB1 SER 51 H -0.39 0.17 0.03 -0.55 8.46 7.73 3bdbB1 SER 51 HA -0.10 0.05 0.49 -0.75 4.49 4.18 3bdbB1 SER 51 HB2 -0.23 -0.00 0.20 -0.04 3.95 3.87 3bdbB1 SER 51 HB3 -0.11 0.02 0.09 -0.04 3.93 3.88 3bdbB1 SER 52 H -0.12 0.44 0.44 -0.55 8.46 8.68 3bdbB1 SER 52 HA -0.02 0.09 0.56 -0.75 4.49 4.37 3bdbB1 SER 52 HB2 0.34 0.14 -0.14 -0.04 3.95 4.24 3bdbB1 SER 52 HB3 0.16 0.12 -0.18 -0.04 3.93 3.99 3bdbB1 ASN 53 H 0.01 0.15 0.19 -0.55 8.53 8.34 3bdbB1 ASN 53 HA 0.01 0.10 0.23 -0.75 4.76 4.34 3bdbB1 ASN 53 HB2 -0.00 -0.07 0.18 -0.04 2.88 2.94 3bdbB1 ASN 53 HB3 0.01 0.07 0.03 -0.04 2.79 2.86 3bdbB1 ASN 53 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 3bdbB1 ASN 53 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 3bdbB1 SER 54 H -0.03 0.01 0.10 -0.55 8.46 7.99 3bdbB1 SER 54 HA 0.08 0.15 0.71 -0.75 4.49 4.67 3bdbB1 SER 54 HB2 -0.19 0.04 0.08 -0.04 3.95 3.85 3bdbB1 SER 54 HB3 -0.05 0.02 0.15 -0.04 3.93 4.00 3bdbB1 GLY 55 H -0.02 -0.17 -0.51 -0.55 8.43 7.18 3bdbB1 GLY 55 HA2 -0.12 0.47 0.47 -0.51 4.01 4.32 3bdbB1 GLY 55 HA3 -0.08 0.06 0.24 -0.51 4.01 3.73 3bdbB1 TYR 56 H -0.18 0.07 -0.29 -0.55 8.29 7.34 3bdbB1 TYR 56 HA 0.05 0.12 0.30 -0.75 4.56 4.27 3bdbB1 TYR 56 HB2 -0.13 0.04 0.09 -0.04 3.06 3.02 3bdbB1 TYR 56 HB3 -0.01 0.08 -0.02 -0.04 2.98 2.99 3bdbB1 TYR 56 HD2 -0.17 0.14 -0.28 -0.04 7.15 6.81 3bdbB1 TYR 56 HE2 0.19 0.08 0.01 -0.04 6.85 7.09 3bdbB1 LYS 57 H 0.04 0.41 0.05 -0.55 8.42 8.37 3bdbB1 LYS 57 HA -0.13 0.03 0.46 -0.75 4.32 3.93 3bdbB1 LYS 57 HB2 -0.49 0.09 -0.13 -0.04 1.87 1.30 3bdbB1 LYS 57 HB3 -0.32 -0.03 -0.14 -0.04 1.79 1.26 3bdbB1 LYS 57 HG2 -0.09 0.23 -0.28 -0.04 1.46 1.27 3bdbB1 LYS 57 HG3 -0.19 -0.03 0.02 -0.04 1.46 1.22 3bdbB1 LYS 57 HD2 -0.39 -0.03 -0.06 -0.04 1.69 1.17 3bdbB1 LYS 57 HD3 -0.39 -0.04 -0.11 -0.04 1.68 1.10 3bdbB1 LYS 57 HE2 -0.03 0.08 -0.12 -0.04 2.99 2.88 3bdbB1 LYS 57 HE3 -0.06 0.01 -0.05 -0.04 2.99 2.84 3bdbB1 PHE 58 H 0.23 0.13 0.10 -0.55 8.34 8.24 3bdbB1 PHE 58 HA -0.17 -0.02 0.47 -0.75 4.62 4.15 3bdbB1 PHE 58 HB2 0.08 -0.01 0.16 -0.04 3.15 3.33 3bdbB1 PHE 58 HB3 0.08 0.17 0.13 -0.04 3.06 3.41 3bdbB1 PHE 58 HD2 -0.48 0.06 0.05 -0.04 7.28 6.87 3bdbB1 PHE 58 HE2 -0.95 -0.02 -0.16 -0.04 7.38 6.20 3bdbB1 PHE 58 HZ -0.24 -0.00 -0.24 -0.04 7.32 6.80 3bdbB1 ALA 59 H -0.23 0.58 0.17 -0.55 8.40 8.38 3bdbB1 ALA 59 HA -0.11 -0.03 0.46 -0.75 4.34 3.90 3bdbB1 ALA 59 HB3 -0.19 -0.03 0.04 -0.04 1.41 1.18 3bdbB1 GLU 60 H 0.12 0.09 0.14 -0.55 8.60 8.39 3bdbB1 GLU 60 HA 0.08 0.19 0.51 -0.75 4.29 4.31 3bdbB1 GLU 60 HB2 0.08 0.01 0.14 -0.04 2.09 2.28 3bdbB1 GLU 60 HB3 0.08 -0.02 0.09 -0.04 1.99 2.10 3bdbB1 GLU 60 HG2 0.05 0.02 0.08 -0.04 2.34 2.45 3bdbB1 GLU 60 HG3 0.04 0.03 0.08 -0.04 2.34 2.45 3bdbB1 GLY 61 H 0.11 0.04 -0.14 -0.55 8.43 7.89 3bdbB1 GLY 61 HA2 0.08 0.07 0.44 -0.51 4.01 4.08 3bdbB1 GLY 61 HA3 0.11 -0.01 0.28 -0.51 4.01 3.88 3bdbB1 PHE 62 H 0.18 0.49 -0.78 -0.55 8.34 7.67 3bdbB1 PHE 62 HA 0.02 0.13 0.96 -0.75 4.62 4.98 3bdbB1 PHE 62 HB2 0.10 -0.07 -0.20 -0.04 3.15 2.93 3bdbB1 PHE 62 HB3 0.06 0.10 0.06 -0.04 3.06 3.24 3bdbB1 PHE 62 HD2 -0.18 -0.00 -0.10 -0.04 7.28 6.96 3bdbB1 PHE 62 HE2 -0.51 0.02 -0.05 -0.04 7.38 6.80 3bdbB1 PHE 62 HZ -0.38 -0.03 -0.06 -0.04 7.32 6.81 3bdbB1 LYS 63 H -0.48 0.26 0.15 -0.55 8.42 7.79 3bdbB1 LYS 63 HA -0.35 0.13 0.72 -0.75 4.32 4.07 3bdbB1 LYS 63 HB2 -0.16 -0.04 0.04 -0.04 1.87 1.67 3bdbB1 LYS 63 HB3 -0.12 0.09 -0.05 -0.04 1.79 1.67 3bdbB1 LYS 63 HG2 -0.18 -0.02 0.17 -0.04 1.46 1.38 3bdbB1 LYS 63 HG3 -0.10 -0.01 0.02 -0.04 1.46 1.33 3bdbB1 LYS 63 HD2 -0.10 0.01 -0.19 -0.04 1.69 1.37 3bdbB1 LYS 63 HD3 -0.15 0.02 0.13 -0.04 1.68 1.64 3bdbB1 LYS 63 HE2 -0.05 -0.04 0.00 -0.04 2.99 2.86 3bdbB1 LYS 63 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.89 3bdbB1 ASP 64 H -0.44 0.26 -0.01 -0.55 8.40 7.66 3bdbB1 ASP 64 HA -0.17 0.03 0.39 -0.75 4.63 4.13 3bdbB1 ASP 64 HB2 -0.32 0.24 0.08 -0.04 2.71 2.68 3bdbB1 ASP 64 HB3 0.00 -0.00 0.04 -0.04 2.70 2.69 3bdbB1 SER 65 H -0.07 0.19 0.15 -0.55 8.46 8.18 3bdbB1 SER 65 HA -0.05 0.14 0.21 -0.75 4.49 4.03 3bdbB1 SER 65 HB2 -0.05 -0.02 0.15 -0.04 3.95 3.99 3bdbB1 SER 65 HB3 -0.04 0.06 -0.05 -0.04 3.93 3.85 3bdbB1 ARG 66 H -0.07 -0.00 -0.25 -0.55 8.46 7.59 3bdbB1 ARG 66 HA -0.14 0.04 0.45 -0.75 4.34 3.94 3bdbB1 ARG 66 HB2 -0.17 -0.07 0.04 -0.04 1.90 1.66 3bdbB1 ARG 66 HB3 -0.62 -0.01 -0.10 -0.04 1.80 1.03 3bdbB1 ARG 66 HG2 -0.24 0.01 -0.07 -0.04 1.67 1.34 3bdbB1 ARG 66 HG3 -0.15 -0.05 0.18 -0.04 1.67 1.61 3bdbB1 ARG 66 HD2 -0.07 0.01 0.07 -0.04 3.22 3.19 3bdbB1 ARG 66 HD3 -0.08 -0.14 0.04 -0.04 3.22 3.00 3bdbB1 PHE 67 H 0.01 0.45 -0.35 -0.55 8.34 7.90 3bdbB1 PHE 67 HA -0.01 0.16 0.25 -0.75 4.62 4.28 3bdbB1 PHE 67 HB2 -0.07 0.12 0.13 -0.04 3.15 3.29 3bdbB1 PHE 67 HB3 -0.21 -0.03 -0.05 -0.04 3.06 2.72 3bdbB1 PHE 67 HD2 0.20 0.02 -0.05 -0.04 7.28 7.41 3bdbB1 PHE 67 HE2 0.12 -0.01 -0.09 -0.04 7.38 7.36 3bdbB1 PHE 67 HZ 0.15 0.01 -0.04 -0.04 7.32 7.40 3bdbB1 SER 68 H 0.00 0.68 0.45 -0.55 8.46 9.05 3bdbB1 SER 68 HA 0.25 0.11 0.15 -0.75 4.49 4.25 3bdbB1 SER 68 HB2 0.10 -0.11 0.23 -0.04 3.95 4.13 3bdbB1 SER 68 HB3 0.13 0.18 0.18 -0.04 3.93 4.38 3bdbB1 MET 69 H -0.45 0.24 0.20 -0.55 8.47 7.92 3bdbB1 MET 69 HA -0.37 0.43 0.95 -0.75 4.52 4.78 3bdbB1 MET 69 HB2 -1.93 -0.02 0.01 -0.04 2.15 0.17 3bdbB1 MET 69 HB3 -0.65 -0.02 -0.18 -0.04 2.03 1.14 3bdbB1 MET 69 HG2 -0.58 0.07 -0.31 -0.04 2.63 1.77 3bdbB1 MET 69 HG3 -1.02 -0.05 -0.27 -0.04 2.56 1.18 3bdbB1 MET 69 HE3 -0.95 -0.00 -0.48 -0.04 2.10 0.62 3bdbB1 THR 70 H -0.17 0.53 0.22 -0.55 8.28 8.30 3bdbB1 THR 70 HA -0.02 0.23 0.95 -0.75 4.39 4.80 3bdbB1 THR 70 HB -0.03 -0.10 0.19 -0.04 4.32 4.34 3bdbB1 THR 70 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.13 3bdbB1 VAL 71 H 0.06 0.35 -0.08 -0.55 8.24 8.02 3bdbB1 VAL 71 HA 0.13 0.07 0.41 -0.75 4.13 3.99 3bdbB1 VAL 71 HB 0.17 0.37 0.18 -0.04 2.12 2.81 3bdbB1 VAL 71 HG13 0.19 0.07 -0.03 -0.04 0.97 1.16 3bdbB1 VAL 71 HG23 0.03 -0.04 -0.22 -0.04 0.95 0.68 3bdbB1 ASN 72 H 0.13 0.25 0.28 -0.55 8.53 8.65 3bdbB1 ASN 72 HA 0.10 0.25 0.62 -0.75 4.76 4.97 3bdbB1 ASN 72 HB2 0.06 -0.14 0.25 -0.04 2.88 3.01 3bdbB1 ASN 72 HB3 0.06 0.15 -0.11 -0.04 2.79 2.85 3bdbB1 ASN 72 HD21 0.04 -0.00 -0.03 -0.04 7.03 7.00 3bdbB1 ASN 72 HD22 0.04 0.08 -0.12 -0.04 7.74 7.69 3bdbB1 ASP 73 H 0.07 0.16 0.17 -0.55 8.40 8.25 3bdbB1 ASP 73 HA 0.08 0.12 0.44 -0.75 4.63 4.52 3bdbB1 ASP 73 HB2 0.05 -0.05 0.17 -0.04 2.71 2.84 3bdbB1 ASP 73 HB3 0.04 0.04 -0.00 -0.04 2.70 2.74 3bdbB1 GLN 74 H 0.07 0.02 -0.10 -0.55 8.47 7.91 3bdbB1 GLN 74 HA 0.06 0.18 0.69 -0.75 4.36 4.53 3bdbB1 GLN 74 HB2 0.05 0.01 0.04 -0.04 2.15 2.21 3bdbB1 GLN 74 HB3 0.04 0.01 0.08 -0.04 2.02 2.12 3bdbB1 GLN 74 HG2 0.03 0.04 -0.01 -0.04 2.40 2.42 3bdbB1 GLN 74 HG3 0.03 0.05 -0.10 -0.04 2.39 2.33 3bdbB1 GLN 74 HE21 0.03 0.02 0.04 -0.04 6.97 7.02 3bdbB1 GLN 74 HE22 0.04 0.04 0.03 -0.04 7.69 7.75 3bdbB1 LYS 75 H 0.12 0.19 -0.17 -0.55 8.42 8.00 3bdbB1 LYS 75 HA 0.12 0.17 0.47 -0.75 4.32 4.32 3bdbB1 LYS 75 HB2 0.08 -0.06 0.17 -0.04 1.87 2.03 3bdbB1 LYS 75 HB3 0.08 0.06 0.11 -0.04 1.79 2.00 3bdbB1 LYS 75 HG2 0.06 -0.12 -0.20 -0.04 1.46 1.16 3bdbB1 LYS 75 HG3 0.04 0.03 -0.02 -0.04 1.46 1.47 3bdbB1 LYS 75 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 3bdbB1 LYS 75 HD3 0.07 0.06 -0.05 -0.04 1.68 1.71 3bdbB1 LYS 75 HE2 0.02 0.00 -0.05 -0.04 2.99 2.92 3bdbB1 LYS 75 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 3bdbB1 PHE 76 H 0.25 0.43 0.17 -0.55 8.34 8.64 3bdbB1 PHE 76 HA 0.15 0.17 0.23 -0.75 4.62 4.42 3bdbB1 PHE 76 HB2 0.15 0.03 -0.02 -0.04 3.15 3.27 3bdbB1 PHE 76 HB3 0.18 -0.07 0.04 -0.04 3.06 3.17 3bdbB1 PHE 76 HD2 0.17 0.01 -0.04 -0.04 7.28 7.38 3bdbB1 PHE 76 HE2 0.25 0.00 -0.12 -0.04 7.38 7.47 3bdbB1 PHE 76 HZ 0.20 -0.06 -0.39 -0.04 7.32 7.02 3bdbB1 ASP 77 H -0.07 0.21 -0.18 -0.55 8.40 7.82 3bdbB1 ASP 77 HA 0.07 0.16 0.08 -0.75 4.63 4.19 3bdbB1 ASP 77 HB2 -0.01 0.11 0.15 -0.04 2.71 2.92 3bdbB1 ASP 77 HB3 -0.06 0.03 -0.10 -0.04 2.70 2.53 3bdbB1 LEU 78 H -0.26 0.85 0.37 -0.55 8.37 8.79 3bdbB1 LEU 78 HA -0.42 0.18 0.83 -0.75 4.35 4.19 3bdbB1 LEU 78 HB2 -1.44 0.05 0.09 -0.04 1.64 0.30 3bdbB1 LEU 78 HB3 -0.78 -0.08 0.04 -0.04 1.64 0.78 3bdbB1 LEU 78 HG -1.13 -0.03 -0.10 -0.04 1.64 0.34 3bdbB1 LEU 78 HD13 -0.39 -0.01 -0.16 -0.04 0.93 0.34 3bdbB1 LEU 78 HD23 -0.20 0.02 -0.04 -0.04 0.89 0.63 3bdbB1 ASN 79 H -0.18 1.01 0.52 -0.55 8.53 9.33 3bdbB1 ASN 79 HA -0.15 0.22 1.15 -0.75 4.76 5.22 3bdbB1 ASN 79 HB2 -0.10 -0.02 -0.06 -0.04 2.88 2.67 3bdbB1 ASN 79 HB3 -0.10 0.01 -0.04 -0.04 2.79 2.62 3bdbB1 ASN 79 HD21 -0.09 -0.08 -0.26 -0.04 7.03 6.56 3bdbB1 ASN 79 HD22 -0.10 0.02 -0.40 -0.04 7.74 7.22 3bdbB1 ILE 80 H -0.15 1.10 0.37 -0.55 8.25 9.03 3bdbB1 ILE 80 HA -0.33 0.32 0.98 -0.75 4.18 4.40 3bdbB1 ILE 80 HB -0.18 -0.11 -0.01 -0.04 1.89 1.56 3bdbB1 ILE 80 HG12 -0.01 -0.01 -0.16 -0.04 1.49 1.26 3bdbB1 ILE 80 HG13 -0.72 0.09 -0.15 -0.04 1.21 0.39 3bdbB1 ILE 80 HG23 -0.41 -0.03 -0.44 -0.04 0.93 0.01 3bdbB1 ILE 80 HD13 -0.09 -0.07 -0.55 -0.04 0.88 0.13 3bdbB1 ILE 81 H -0.24 0.51 0.12 -0.55 8.25 8.09 3bdbB1 ILE 81 HA -0.10 0.04 0.73 -0.75 4.18 4.10 3bdbB1 ILE 81 HB -0.14 0.09 0.29 -0.04 1.89 2.09 3bdbB1 ILE 81 HG12 -0.06 -0.01 -0.00 -0.04 1.49 1.38 3bdbB1 ILE 81 HG13 -0.07 -0.03 -0.01 -0.04 1.21 1.06 3bdbB1 ILE 81 HG23 -0.07 -0.01 -0.03 -0.04 0.93 0.78 3bdbB1 ILE 81 HD13 -0.09 -0.00 -0.14 -0.04 0.88 0.61 3bdbB1 GLY 82 H -0.07 0.30 0.29 -0.55 8.43 8.40 3bdbB1 GLY 82 HA2 -0.02 0.19 0.35 -0.51 4.01 4.01 3bdbB1 GLY 82 HA3 -0.04 0.00 0.44 -0.51 4.01 3.90 3bdbB1 ALA 83 H -0.05 0.50 0.04 -0.55 8.40 8.35 3bdbB1 ALA 83 HA 0.04 -0.01 0.36 -0.75 4.34 3.97 3bdbB1 ALA 83 HB3 -0.03 -0.02 -0.11 -0.04 1.41 1.21 3bdbB1 ARG 84 H 0.17 0.17 0.14 -0.55 8.46 8.38 3bdbB1 ARG 84 HA 0.12 0.11 0.73 -0.75 4.34 4.55 3bdbB1 ARG 84 HB2 -0.02 0.02 0.09 -0.04 1.90 1.95 3bdbB1 ARG 84 HB3 0.03 0.22 0.01 -0.04 1.80 2.01 3bdbB1 ARG 84 HG2 0.03 -0.19 0.17 -0.04 1.67 1.64 3bdbB1 ARG 84 HG3 -0.04 -0.02 -0.08 -0.04 1.67 1.49 3bdbB1 ARG 84 HD2 -0.00 0.02 0.00 -0.04 3.22 3.21 3bdbB1 ARG 84 HD3 0.02 0.11 0.03 -0.04 3.22 3.34 3bdbB1 GLU 85 H -1.05 0.18 -0.00 -0.55 8.60 7.18 3bdbB1 GLU 85 HA -1.92 0.02 0.45 -0.75 4.29 2.09 3bdbB1 GLU 85 HB2 -0.30 0.08 -0.08 -0.04 2.09 1.75 3bdbB1 GLU 85 HB3 -0.44 0.03 0.09 -0.04 1.99 1.63 3bdbB1 GLU 85 HG2 -0.15 0.08 -0.03 -0.04 2.34 2.20 3bdbB1 GLU 85 HG3 -0.19 -0.07 -0.06 -0.04 2.34 1.98 3bdbB1 ASP 86 H -0.12 0.24 -0.08 -0.55 8.40 7.90 3bdbB1 ASP 86 HA -0.03 0.18 0.78 -0.75 4.63 4.81 3bdbB1 ASP 86 HB2 0.00 0.04 0.15 -0.04 2.71 2.86 3bdbB1 ASP 86 HB3 -0.05 -0.06 0.02 -0.04 2.70 2.57 3bdbB1 ASP 87 H 0.14 0.73 0.11 -0.55 8.40 8.84 3bdbB1 ASP 87 HA 0.29 0.17 0.72 -0.75 4.63 5.06 3bdbB1 ASP 87 HB2 0.37 -0.10 -0.15 -0.04 2.71 2.78 3bdbB1 ASP 87 HB3 0.33 0.00 -0.04 -0.04 2.70 2.95 3bdbB1 GLY 88 H 0.29 0.09 -0.44 -0.55 8.43 7.82 3bdbB1 GLY 88 HA2 0.32 0.05 0.23 -0.51 4.01 4.10 3bdbB1 GLY 88 HA3 0.31 0.03 0.22 -0.51 4.01 4.06 3bdbB1 GLY 89 H 0.12 0.38 0.23 -0.55 8.43 8.62 3bdbB1 GLY 89 HA2 0.04 -0.10 0.46 -0.51 4.01 3.90 3bdbB1 GLY 89 HA3 -0.10 0.17 0.46 -0.51 4.01 4.04 3bdbB1 GLU 90 H -0.43 0.40 0.03 -0.55 8.60 8.06 3bdbB1 GLU 90 HA -0.03 0.23 0.99 -0.75 4.29 4.72 3bdbB1 GLU 90 HB2 -0.12 0.07 -0.01 -0.04 2.09 1.98 3bdbB1 GLU 90 HB3 -0.34 -0.04 -0.04 -0.04 1.99 1.53 3bdbB1 GLU 90 HG2 0.06 -0.02 -0.01 -0.04 2.34 2.32 3bdbB1 GLU 90 HG3 0.04 0.08 -0.17 -0.04 2.34 2.25 3bdbB1 TYR 91 H 0.07 0.52 0.38 -0.55 8.29 8.71 3bdbB1 TYR 91 HA -0.28 0.32 1.19 -0.75 4.56 5.03 3bdbB1 TYR 91 HB2 0.14 -0.09 0.16 -0.04 3.06 3.23 3bdbB1 TYR 91 HB3 0.35 0.04 -0.09 -0.04 2.98 3.24 3bdbB1 TYR 91 HD2 -0.04 0.03 -0.14 -0.04 7.15 6.95 3bdbB1 TYR 91 HE2 -0.28 0.04 -0.22 -0.04 6.85 6.35 3bdbB1 PHE 92 H 0.23 0.51 0.34 -0.55 8.34 8.88 3bdbB1 PHE 92 HA 0.19 0.20 1.10 -0.75 4.62 5.35 3bdbB1 PHE 92 HB2 -0.05 -0.06 -0.13 -0.04 3.15 2.87 3bdbB1 PHE 92 HB3 -0.12 0.26 0.17 -0.04 3.06 3.33 3bdbB1 PHE 92 HD2 -0.13 0.03 -0.16 -0.04 7.28 6.97 3bdbB1 PHE 92 HE2 -0.13 0.00 -0.14 -0.04 7.38 7.06 3bdbB1 PHE 92 HZ -0.12 0.04 -0.11 -0.04 7.32 7.08 3bdbB1 CYS 93 H 0.06 0.42 0.23 -0.55 8.50 8.67 3bdbB1 CYS 93 HA -0.51 0.37 1.10 -0.75 4.58 4.78 3bdbB1 CYS 93 HB2 -1.76 0.02 -0.09 -0.04 2.97 1.11 3bdbB1 CYS 93 HB3 -0.38 -0.10 0.08 -0.04 2.97 2.53 3bdbB1 GLY 94 H -0.02 0.63 0.42 -0.55 8.43 8.91 3bdbB1 GLY 94 HA2 -0.13 0.14 0.94 -0.51 4.01 4.45 3bdbB1 GLY 94 HA3 -0.36 -0.05 0.07 -0.51 4.01 3.15 3bdbB1 GLU 95 H -0.23 0.45 0.33 -0.55 8.60 8.61 3bdbB1 GLU 95 HA -0.10 0.31 1.32 -0.75 4.29 5.07 3bdbB1 GLU 95 HB2 -0.14 -0.06 -0.11 -0.04 2.09 1.74 3bdbB1 GLU 95 HB3 -0.13 0.01 0.06 -0.04 1.99 1.90 3bdbB1 GLU 95 HG2 -0.11 0.06 -0.49 -0.04 2.34 1.75 3bdbB1 GLU 95 HG3 -0.11 0.10 -0.11 -0.04 2.34 2.18 3bdbB1 VAL 96 H -0.08 0.63 0.39 -0.55 8.24 8.63 3bdbB1 VAL 96 HA -0.12 0.12 0.69 -0.75 4.13 4.06 3bdbB1 VAL 96 HB -0.05 -0.00 0.21 -0.04 2.12 2.23 3bdbB1 VAL 96 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.66 3bdbB1 VAL 96 HG23 -0.04 -0.01 -0.04 -0.04 0.95 0.82 3bdbB1 GLU 97 H -0.08 0.61 0.13 -0.55 8.60 8.71 3bdbB1 GLU 97 HA -0.06 0.08 0.85 -0.75 4.29 4.41 3bdbB1 GLU 97 HB2 -0.08 0.06 -0.28 -0.04 2.09 1.75 3bdbB1 GLU 97 HB3 -0.08 -0.01 0.02 -0.04 1.99 1.88 3bdbB1 GLU 97 HG2 -0.05 -0.02 -0.12 -0.04 2.34 2.10 3bdbB1 GLU 97 HG3 -0.05 -0.03 -0.06 -0.04 2.34 2.16 3bdbB1 GLY 98 H -0.04 0.15 0.11 -0.55 8.43 8.09 3bdbB1 GLY 98 HA2 -0.03 0.05 0.34 -0.51 4.01 3.86 3bdbB1 GLY 98 HA3 -0.04 0.06 0.70 -0.51 4.01 4.22 3bdbB1 ILE 99 H -0.04 0.28 0.16 -0.55 8.25 8.09 3bdbB1 ILE 99 HA -0.04 0.18 0.54 -0.75 4.18 4.11 3bdbB1 ILE 99 HB -0.03 0.02 0.15 -0.04 1.89 1.99 3bdbB1 ILE 99 HG12 -0.02 0.02 0.01 -0.04 1.49 1.45 3bdbB1 ILE 99 HG13 -0.03 -0.09 0.04 -0.04 1.21 1.09 3bdbB1 ILE 99 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.72 3bdbB1 ILE 99 HD13 -0.03 0.02 -0.00 -0.04 0.88 0.83 3bdbB1 ILE 100 H -0.06 0.29 -0.16 -0.55 8.25 7.77 3bdbB1 ILE 100 HA -0.07 0.10 0.60 -0.75 4.18 4.06 3bdbB1 ILE 100 HB -0.06 0.17 0.13 -0.04 1.89 2.09 3bdbB1 ILE 100 HG12 -0.04 -0.08 -0.54 -0.04 1.49 0.79 3bdbB1 ILE 100 HG13 -0.04 0.01 -0.05 -0.04 1.21 1.08 3bdbB1 ILE 100 HG23 -0.08 0.00 -0.12 -0.04 0.93 0.70 3bdbB1 ILE 100 HD13 -0.05 0.02 0.05 -0.04 0.88 0.87 3bdbB1 ILE 101 H -0.16 0.26 0.18 -0.55 8.25 7.98 3bdbB1 ILE 101 HA -0.21 0.25 0.46 -0.75 4.18 3.92 3bdbB1 ILE 101 HB -0.20 0.04 -0.11 -0.04 1.89 1.57 3bdbB1 ILE 101 HG12 -0.63 -0.07 -0.37 -0.04 1.49 0.39 3bdbB1 ILE 101 HG13 -0.23 -0.02 -0.67 -0.04 1.21 0.25 3bdbB1 ILE 101 HG23 -0.36 0.00 -0.08 -0.04 0.93 0.44 3bdbB1 ILE 101 HD13 -0.17 0.02 -0.23 -0.04 0.88 0.45 3bdbB1 LYS 102 H -0.28 0.50 0.13 -0.55 8.42 8.22 3bdbB1 LYS 102 HA -0.19 0.20 1.00 -0.75 4.32 4.57 3bdbB1 LYS 102 HB2 -0.13 0.00 0.16 -0.04 1.87 1.86 3bdbB1 LYS 102 HB3 -0.09 0.07 -0.02 -0.04 1.79 1.70 3bdbB1 LYS 102 HG2 -0.08 0.05 -0.07 -0.04 1.46 1.32 3bdbB1 LYS 102 HG3 -0.12 -0.08 -0.40 -0.04 1.46 0.82 3bdbB1 LYS 102 HD2 -0.08 -0.02 -0.07 -0.04 1.69 1.49 3bdbB1 LYS 102 HD3 -0.07 0.03 -0.04 -0.04 1.68 1.56 3bdbB1 LYS 102 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.89 3bdbB1 LYS 102 HE3 -0.06 0.00 -0.06 -0.04 2.99 2.84 3bdbB1 PHE 103 H -0.04 0.21 0.08 -0.55 8.34 8.03 3bdbB1 PHE 103 HA -0.09 0.14 0.78 -0.75 4.62 4.70 3bdbB1 PHE 103 HB2 -0.15 0.00 0.16 -0.04 3.15 3.12 3bdbB1 PHE 103 HB3 -0.11 0.13 0.07 -0.04 3.06 3.11 3bdbB1 PHE 103 HD2 -0.13 0.04 -0.25 -0.04 7.28 6.90 3bdbB1 PHE 103 HE2 -0.22 0.01 -0.20 -0.04 7.38 6.93 3bdbB1 PHE 103 HZ -0.46 -0.00 -0.17 -0.04 7.32 6.64 3bdbB1 THR 104 H 0.01 0.39 0.43 -0.55 8.28 8.56 3bdbB1 THR 104 HA 0.01 0.08 0.32 -0.75 4.39 4.04 3bdbB1 THR 104 HB -0.01 -0.02 -0.01 -0.04 4.32 4.24 3bdbB1 THR 104 HG23 -0.04 0.02 -0.06 -0.04 1.22 1.10 3bdbB1 SER 105 H 0.07 0.20 0.03 -0.55 8.46 8.22 3bdbB1 SER 105 HA 0.09 0.19 0.43 -0.75 4.49 4.45 3bdbB1 SER 105 HB2 0.13 -0.03 0.27 -0.04 3.95 4.28 3bdbB1 SER 105 HB3 0.07 0.14 0.08 -0.04 3.93 4.17 3bdbB1 GLY 106 H 0.20 0.42 0.35 -0.55 8.43 8.85 3bdbB1 GLY 106 HA2 0.41 0.01 0.20 -0.51 4.01 4.11 3bdbB1 GLY 106 HA3 0.40 0.15 0.82 -0.51 4.01 4.87 3bdbB1 THR 107 H 0.33 0.67 0.42 -0.55 8.28 9.15 3bdbB1 THR 107 HA 0.21 0.16 0.87 -0.75 4.39 4.88 3bdbB1 THR 107 HB 0.22 -0.01 0.14 -0.04 4.32 4.63 3bdbB1 THR 107 HG23 0.10 -0.00 -0.20 -0.04 1.22 1.08 3bdbB1 ARG 108 H 0.10 0.32 0.07 -0.55 8.46 8.40 3bdbB1 ARG 108 HA 0.09 0.24 1.06 -0.75 4.34 4.98 3bdbB1 ARG 108 HB2 0.08 -0.00 0.08 -0.04 1.90 2.01 3bdbB1 ARG 108 HB3 0.06 -0.05 0.12 -0.04 1.80 1.88 3bdbB1 ARG 108 HG2 0.02 -0.10 0.03 -0.04 1.67 1.58 3bdbB1 ARG 108 HG3 0.05 0.17 -0.27 -0.04 1.67 1.58 3bdbB1 ARG 108 HD2 0.07 0.02 -0.02 -0.04 3.22 3.25 3bdbB1 ARG 108 HD3 0.05 -0.03 -0.02 -0.04 3.22 3.19 3bdbB1 LEU 109 H 0.15 0.25 -0.07 -0.55 8.37 8.15 3bdbB1 LEU 109 HA -0.02 0.13 0.60 -0.75 4.35 4.30 3bdbB1 LEU 109 HB2 0.07 -0.02 -0.02 -0.04 1.64 1.63 3bdbB1 LEU 109 HB3 0.15 -0.01 -0.04 -0.04 1.64 1.70 3bdbB1 LEU 109 HG -0.21 -0.01 -0.19 -0.04 1.64 1.19 3bdbB1 LEU 109 HD13 -0.13 0.09 -0.01 -0.04 0.93 0.83 3bdbB1 LEU 109 HD23 -0.04 -0.01 -0.28 -0.04 0.89 0.52 3bdbB1 GLN 110 H -0.07 0.42 0.22 -0.55 8.47 8.48 3bdbB1 GLN 110 HA 0.14 0.11 0.42 -0.75 4.36 4.28 3bdbB1 GLN 110 HB2 0.05 -0.07 0.17 -0.04 2.15 2.26 3bdbB1 GLN 110 HB3 0.03 0.13 -0.07 -0.04 2.02 2.07 3bdbB1 GLN 110 HG2 -0.04 -0.06 -0.14 -0.04 2.40 2.12 3bdbB1 GLN 110 HG3 -0.00 -0.04 -0.18 -0.04 2.39 2.13 3bdbB1 GLN 110 HE21 -0.02 0.02 -0.06 -0.04 6.97 6.88 3bdbB1 GLN 110 HE22 -0.03 -0.07 -0.10 -0.04 7.69 7.46 3bdbB1 PHE 111 H 0.17 0.25 0.17 -0.55 8.34 8.37 3bdbB1 PHE 111 HA -0.01 0.32 0.73 -0.75 4.62 4.90 3bdbB1 PHE 111 HB2 -0.02 0.03 0.19 -0.04 3.15 3.31 3bdbB1 PHE 111 HB3 -0.01 -0.00 0.06 -0.04 3.06 3.07 3bdbB1 PHE 111 HD2 -0.00 0.00 -0.09 -0.04 7.28 7.15 3bdbB1 PHE 111 HE2 0.02 0.08 -0.40 -0.04 7.38 7.04 3bdbB1 PHE 111 HZ 0.01 -0.04 -0.74 -0.04 7.32 6.52 3bdbB1 GLU 112 H -0.01 0.03 0.22 -0.55 8.60 8.29 3bdbB1 GLU 112 HA 0.07 0.12 0.37 -0.75 4.29 4.09 3bdbB1 GLU 112 HB2 0.23 -0.04 -0.42 -0.04 2.09 1.82 3bdbB1 GLU 112 HB3 0.08 -0.00 -0.19 -0.04 1.99 1.83 3bdbB1 GLU 112 HG2 0.05 0.04 0.03 -0.04 2.34 2.42 3bdbB1 GLU 112 HG3 0.11 -0.16 0.16 -0.04 2.34 2.41 3bdbB1 GLY 113 H 0.00 0.15 0.06 -0.55 8.43 8.09 3bdbB1 GLY 113 HA2 0.04 0.32 1.17 -0.51 4.01 5.03 3bdbB1 GLY 113 HA3 0.01 0.03 0.22 -0.51 4.01 3.75 3bdbB1 SER 114 H 0.04 0.49 0.25 -0.55 8.46 8.69 3bdbB1 SER 114 HA 0.01 0.25 0.50 -0.75 4.49 4.50 3bdbB1 SER 114 HB2 0.02 -0.25 -0.13 -0.04 3.95 3.55 3bdbB1 SER 114 HB3 0.01 0.21 -1.24 -0.04 3.93 2.87 3bdbB1 ASN 115 H -0.00 0.14 0.07 -0.55 8.53 8.19 3bdbB1 ASN 115 HA -0.00 0.12 -0.07 -0.75 4.76 4.05 3bdbB1 ASN 115 HB2 -0.00 0.01 -0.05 -0.04 2.88 2.79 3bdbB1 ASN 115 HB3 -0.01 0.03 0.10 -0.04 2.79 2.87 3bdbB1 ASN 115 HD21 -0.00 0.06 0.08 -0.04 7.03 7.13 3bdbB1 ASN 115 HD22 -0.00 0.01 0.31 -0.04 7.74 8.01 3bdbB1 GLU 116 H 0.01 0.20 -0.27 -0.55 8.60 7.98 3bdbB1 GLU 116 HA 0.01 0.13 0.72 -0.75 4.29 4.39 3bdbB1 GLU 116 HB2 0.02 -0.01 0.03 -0.04 2.09 2.10 3bdbB1 GLU 116 HB3 0.01 -0.02 0.13 -0.04 1.99 2.08 3bdbB1 GLU 116 HG2 0.01 -0.01 -0.13 -0.04 2.34 2.17 3bdbB1 GLU 116 HG3 0.01 0.03 -0.01 -0.04 2.34 2.32 3bdbB1 GLY 117 H 0.00 0.28 0.17 -0.55 8.43 8.34 3bdbB1 GLY 117 HA2 -0.00 0.01 0.33 -0.51 4.01 3.84 3bdbB1 GLY 117 HA3 -0.00 0.10 0.29 -0.51 4.01 3.89 3bdbB1 SER 118 H -0.00 0.09 -0.01 -0.55 8.46 7.99 3bdbB1 SER 118 HA -0.00 0.27 0.78 -0.75 4.49 4.78 3bdbB1 SER 118 HB2 -0.00 0.08 -0.05 -0.04 3.95 3.94 3bdbB1 SER 118 HB3 -0.00 -0.03 -0.07 -0.04 3.93 3.79 3bdbB1 LYS 119 H -0.00 0.15 0.09 -0.55 8.42 8.09 3bdbB1 LYS 119 HA -0.00 0.16 0.67 -0.75 4.32 4.40 3bdbB1 LYS 119 HB2 -0.00 -0.03 0.15 -0.04 1.87 1.95 3bdbB1 LYS 119 HB3 -0.00 0.04 0.17 -0.04 1.79 1.96 3bdbB1 LYS 119 HG2 -0.00 0.04 0.01 -0.04 1.46 1.46 3bdbB1 LYS 119 HG3 -0.00 0.02 0.05 -0.04 1.46 1.49 3bdbB1 LYS 119 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 3bdbB1 LYS 119 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 3bdbB1 LYS 119 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.94 3bdbB1 LYS 119 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 3bdbB1 SER 120 H -0.00 0.51 -0.84 -0.55 8.46 7.59 3bdbB1 SER 120 HA -0.01 0.02 0.24 -0.75 4.49 3.99 3bdbB1 SER 120 HB2 -0.00 -0.07 -0.10 -0.04 3.95 3.73 3bdbB1 SER 120 HB3 -0.00 0.00 -0.15 -0.04 3.93 3.74 3bdbB1 SER 121 H -0.00 0.22 -0.22 -0.55 8.46 7.90 3bdbB1 SER 121 HA -0.00 0.04 -0.35 -0.75 4.49 3.43 3bdbB1 SER 121 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.93 3bdbB1 SER 121 HB3 -0.00 0.06 -0.04 -0.04 3.93 3.91 3bdbB1 ASP 122 H -0.00 0.15 0.03 -0.55 8.40 8.03 3bdbB1 ASP 122 HA -0.00 0.08 0.59 -0.75 4.63 4.54 3bdbB1 ASP 122 HB2 -0.00 0.00 0.15 -0.04 2.71 2.82 3bdbB1 ASP 122 HB3 -0.00 0.02 0.08 -0.04 2.70 2.75 3bdbB1 GLY 123 H -0.00 0.07 -0.21 -0.55 8.43 7.74 3bdbB1 GLY 123 HA2 -0.00 0.05 0.25 -0.51 4.01 3.80 3bdbB1 GLY 123 HA3 -0.00 0.14 0.50 -0.51 4.01 4.13 3bdbB1 GLU 124 H -0.00 0.36 0.16 -0.55 8.60 8.57 3bdbB1 GLU 124 HA -0.00 0.03 -0.01 -0.75 4.29 3.56 3bdbB1 GLU 124 HB2 -0.00 0.57 0.70 -0.04 2.09 3.32 3bdbB1 GLU 124 HB3 -0.00 -0.00 -0.03 -0.04 1.99 1.92 3bdbB1 GLU 124 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.30 3bdbB1 GLU 124 HG3 -0.00 -0.60 0.22 -0.04 2.34 1.93 3bdbB1 GLY 125 H -0.00 0.05 0.12 -0.55 8.43 8.06 3bdbB1 GLY 125 HA2 -0.00 0.21 0.54 -0.51 4.01 4.26 3bdbB1 GLY 125 HA3 -0.00 0.00 0.44 -0.51 4.01 3.94 3bdbB1 SER 126 H -0.00 0.04 0.09 -0.55 8.46 8.04 3bdbB1 SER 126 HA -0.00 0.05 0.06 -0.75 4.49 3.85 3bdbB1 SER 126 HB2 -0.00 -0.21 0.19 -0.04 3.95 3.90 3bdbB1 SER 126 HB3 -0.00 0.03 0.13 -0.04 3.93 4.05 3bdbB1 SER 127 H -0.00 0.18 0.17 -0.55 8.46 8.26 3bdbB1 SER 127 HA -0.00 -0.01 0.20 -0.75 4.49 3.92 3bdbB1 SER 127 HB2 -0.00 -0.07 0.16 -0.04 3.95 3.99 3bdbB1 SER 127 HB3 -0.00 -0.11 0.20 -0.04 3.93 3.98 3bdbB1 CYS 128 H 0.00 0.13 -0.00 -0.55 8.50 8.08 3bdbB1 CYS 128 HA -0.00 0.04 0.17 -0.75 4.58 4.04 3bdbB1 CYS 128 HB2 -0.00 0.03 -0.40 -0.04 2.97 2.56 3bdbB1 CYS 128 HB3 -0.00 0.11 -0.09 -0.04 2.97 2.95