============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 15 0.840 29.548 77.361 12.845 -99.200 -91.000 TYR 21 0.840 39.432 86.142 15.965 -99.200 -91.000 HIS 26 0.900 42.052 91.454 25.476 -99.200 -91.000 TYR 70 0.840 26.816 91.218 25.384 -99.200 -91.000 TYR 72 0.840 30.300 79.983 25.817 -99.200 -91.000 TRP 76 1.040 35.349 81.310 28.452 -99.200 -91.000 TRP6 76 1.020 35.028 81.949 26.191 -99.200 -91.000 TRP 84 1.040 36.396 77.902 22.591 -99.200 -91.000 TRP6 84 1.020 35.166 76.168 21.516 -99.200 -91.000 HIS 123 0.900 7.791 68.796 18.371 -99.200 -91.000 PHE 124 1.000 11.672 77.949 16.963 -99.200 -91.000 HIS 131 0.900 26.993 76.479 29.056 -99.200 -91.000 PHE 142 1.000 7.008 79.036 18.692 -99.200 -91.000 PHE 145 1.000 9.873 79.722 12.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gbbB1 GLN 32 HA 0.02 -0.03 0.12 -0.75 4.36 3.73 2gbbB1 GLN 32 HB2 0.02 0.01 0.06 -0.04 2.15 2.19 2gbbB1 GLN 32 HB3 0.02 -0.09 0.18 -0.04 2.02 2.09 2gbbB1 GLN 32 HG2 0.02 0.01 0.02 -0.04 2.40 2.40 2gbbB1 GLN 32 HG3 0.02 0.00 0.03 -0.04 2.39 2.40 2gbbB1 GLN 32 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 2gbbB1 GLN 32 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 2gbbB1 CYS 33 H 0.03 0.11 0.10 -0.55 8.50 8.19 2gbbB1 CYS 33 HA 0.05 0.19 0.82 -0.75 4.58 4.88 2gbbB1 CYS 33 HB2 0.03 -0.03 0.09 -0.04 2.97 3.01 2gbbB1 CYS 33 HB3 0.04 0.04 0.04 -0.04 2.97 3.05 2gbbB1 GLY 34 H 0.08 0.20 0.05 -0.55 8.43 8.21 2gbbB1 GLY 34 HA2 0.09 0.06 0.27 -0.51 4.01 3.92 2gbbB1 GLY 34 HA3 0.05 0.11 0.56 -0.51 4.01 4.22 2gbbB1 GLN 35 H 0.06 0.15 -0.38 -0.55 8.47 7.76 2gbbB1 GLN 35 HA 0.02 0.19 0.70 -0.75 4.36 4.52 2gbbB1 GLN 35 HB2 0.02 0.02 -0.09 -0.04 2.15 2.06 2gbbB1 GLN 35 HB3 0.04 0.13 -0.23 -0.04 2.02 1.92 2gbbB1 GLN 35 HG2 0.03 0.13 -0.07 -0.04 2.40 2.45 2gbbB1 GLN 35 HG3 0.03 -0.06 -0.27 -0.04 2.39 2.06 2gbbB1 GLN 35 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 2gbbB1 GLN 35 HE22 0.02 0.05 -0.04 -0.04 7.69 7.68 2gbbB1 THR 36 H 0.08 0.05 -0.16 -0.55 8.28 7.70 2gbbB1 THR 36 HA 0.05 0.11 0.33 -0.75 4.39 4.13 2gbbB1 THR 36 HB 0.08 -0.00 0.01 -0.04 4.32 4.37 2gbbB1 THR 36 HG23 0.24 0.02 -0.06 -0.04 1.22 1.37 2gbbB1 ALA 37 H -0.08 0.12 -0.18 -0.55 8.40 7.72 2gbbB1 ALA 37 HA -0.37 0.03 0.39 -0.75 4.34 3.64 2gbbB1 ALA 37 HB3 -0.41 0.04 -0.01 -0.04 1.41 0.99 2gbbB1 PRO 38 HA -0.08 0.08 0.52 -0.51 4.44 4.46 2gbbB1 PRO 38 HB2 -0.02 0.10 -0.03 -0.04 2.28 2.29 2gbbB1 PRO 38 HB3 -0.02 0.01 0.05 -0.04 2.02 2.01 2gbbB1 PRO 38 HG2 -0.01 0.08 0.04 -0.04 2.03 2.10 2gbbB1 PRO 38 HG3 -0.03 0.02 0.01 -0.04 2.03 1.98 2gbbB1 PRO 38 HD2 -0.03 0.09 -0.69 -0.04 3.68 3.01 2gbbB1 PRO 38 HD3 -0.05 0.07 -0.09 -0.04 3.65 3.54 2gbbB1 LEU 39 H -0.03 0.40 -0.31 -0.55 8.37 7.89 2gbbB1 LEU 39 HA 0.01 0.03 0.47 -0.75 4.35 4.10 2gbbB1 LEU 39 HB2 0.01 0.13 0.12 -0.04 1.64 1.87 2gbbB1 LEU 39 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.57 2gbbB1 LEU 39 HG 0.01 0.11 -0.01 -0.04 1.64 1.72 2gbbB1 LEU 39 HD13 0.03 -0.04 -0.22 -0.04 0.93 0.67 2gbbB1 LEU 39 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 2gbbB1 ILE 40 H -0.06 0.51 -0.05 -0.55 8.25 8.09 2gbbB1 ILE 40 HA -0.00 -0.01 0.40 -0.75 4.18 3.82 2gbbB1 ILE 40 HB -0.19 0.12 0.16 -0.04 1.89 1.93 2gbbB1 ILE 40 HG12 0.04 -0.04 0.01 -0.04 1.49 1.45 2gbbB1 ILE 40 HG13 -0.01 0.11 0.02 -0.04 1.21 1.29 2gbbB1 ILE 40 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.71 2gbbB1 ILE 40 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.76 2gbbB1 ASN 41 H -0.10 0.53 -0.28 -0.55 8.53 8.14 2gbbB1 ASN 41 HA -0.06 -0.02 0.36 -0.75 4.76 4.29 2gbbB1 ASN 41 HB2 -0.12 0.01 -0.04 -0.04 2.88 2.68 2gbbB1 ASN 41 HB3 -0.07 0.09 0.11 -0.04 2.79 2.89 2gbbB1 ASN 41 HD21 -0.04 0.03 0.03 -0.04 7.03 7.01 2gbbB1 ASN 41 HD22 -0.04 -0.02 -0.06 -0.04 7.74 7.58 2gbbB1 GLU 42 H -0.02 0.57 -0.04 -0.55 8.60 8.56 2gbbB1 GLU 42 HA -0.01 -0.01 0.45 -0.75 4.29 3.97 2gbbB1 GLU 42 HB2 0.05 0.11 0.11 -0.04 2.09 2.31 2gbbB1 GLU 42 HB3 0.07 -0.08 0.03 -0.04 1.99 1.98 2gbbB1 GLU 42 HG2 0.00 -0.07 0.05 -0.04 2.34 2.29 2gbbB1 GLU 42 HG3 -0.00 0.42 0.15 -0.04 2.34 2.86 2gbbB1 ARG 43 H 0.05 0.49 -0.36 -0.55 8.46 8.09 2gbbB1 ARG 43 HA 0.21 -0.02 0.34 -0.75 4.34 4.11 2gbbB1 ARG 43 HB2 0.06 0.05 0.07 -0.04 1.90 2.03 2gbbB1 ARG 43 HB3 0.05 0.13 0.11 -0.04 1.80 2.05 2gbbB1 ARG 43 HG2 0.07 -0.05 -0.05 -0.04 1.67 1.59 2gbbB1 ARG 43 HG3 0.05 0.00 0.08 -0.04 1.67 1.76 2gbbB1 ARG 43 HD2 0.04 0.01 -0.06 -0.04 3.22 3.16 2gbbB1 ARG 43 HD3 0.04 0.00 -0.07 -0.04 3.22 3.15 2gbbB1 LEU 44 H 0.04 0.43 -0.17 -0.55 8.37 8.12 2gbbB1 LEU 44 HA 0.07 0.00 0.46 -0.75 4.35 4.12 2gbbB1 LEU 44 HB2 0.00 0.19 0.09 -0.04 1.64 1.89 2gbbB1 LEU 44 HB3 0.02 -0.05 0.00 -0.04 1.64 1.56 2gbbB1 LEU 44 HG 0.02 0.06 0.01 -0.04 1.64 1.69 2gbbB1 LEU 44 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2gbbB1 LEU 44 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 2gbbB1 SER 45 H 0.01 0.39 -0.37 -0.55 8.46 7.94 2gbbB1 SER 45 HA -0.02 0.01 0.43 -0.75 4.49 4.15 2gbbB1 SER 45 HB2 -0.13 -0.10 0.13 -0.04 3.95 3.81 2gbbB1 SER 45 HB3 -0.07 0.03 0.11 -0.04 3.93 3.96 2gbbB1 TYR 46 H 0.15 0.36 -0.66 -0.55 8.29 7.59 2gbbB1 TYR 46 HA 0.10 0.15 0.71 -0.75 4.56 4.76 2gbbB1 TYR 46 HB2 0.04 0.25 0.14 -0.04 3.06 3.44 2gbbB1 TYR 46 HB3 0.05 -0.15 0.13 -0.04 2.98 2.96 2gbbB1 TYR 46 HD2 0.04 0.04 0.03 -0.04 7.15 7.22 2gbbB1 TYR 46 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 2gbbB1 LYS 48 HA -0.32 -0.04 0.28 -0.75 4.32 3.49 2gbbB1 LYS 48 HB2 -0.41 0.06 0.07 -0.04 1.87 1.55 2gbbB1 LYS 48 HB3 -0.25 0.03 -0.05 -0.04 1.79 1.48 2gbbB1 LYS 48 HG2 -1.40 -0.04 -0.12 -0.04 1.46 -0.14 2gbbB1 LYS 48 HG3 -1.75 -0.01 0.03 -0.04 1.46 -0.31 2gbbB1 LYS 48 HD2 -0.75 0.01 -0.00 -0.04 1.69 0.91 2gbbB1 LYS 48 HD3 -2.03 0.02 -0.05 -0.04 1.68 -0.42 2gbbB1 LYS 48 HE2 -2.19 -0.01 -0.04 -0.04 2.99 0.71 2gbbB1 LYS 48 HE3 -0.63 0.01 -0.01 -0.04 2.99 2.32 2gbbB1 ASP 49 H 0.34 0.32 -0.84 -0.55 8.40 7.68 2gbbB1 ASP 49 HA 0.59 0.02 0.57 -0.75 4.63 5.05 2gbbB1 ASP 49 HB2 0.30 0.28 0.18 -0.04 2.71 3.43 2gbbB1 ASP 49 HB3 0.19 -0.03 -0.02 -0.04 2.70 2.80 2gbbB1 VAL 50 H 0.20 0.47 0.20 -0.55 8.24 8.56 2gbbB1 VAL 50 HA 0.12 0.03 0.53 -0.75 4.13 4.06 2gbbB1 VAL 50 HB 0.10 0.01 0.00 -0.04 2.12 2.19 2gbbB1 VAL 50 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.87 2gbbB1 VAL 50 HG23 0.07 0.07 0.03 -0.04 0.95 1.08 2gbbB1 ALA 51 H 0.15 0.17 -0.20 -0.55 8.40 7.98 2gbbB1 ALA 51 HA 0.16 0.03 0.39 -0.75 4.34 4.16 2gbbB1 ALA 51 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 2gbbB1 GLY 52 H 0.50 0.61 -0.16 -0.55 8.43 8.84 2gbbB1 GLY 52 HA2 0.24 0.03 0.46 -0.51 4.01 4.23 2gbbB1 GLY 52 HA3 0.39 0.09 0.32 -0.51 4.01 4.29 2gbbB1 TYR 53 H 0.32 0.54 -0.18 -0.55 8.29 8.42 2gbbB1 TYR 53 HA 0.01 0.03 0.35 -0.75 4.56 4.20 2gbbB1 TYR 53 HB2 0.04 0.15 0.14 -0.04 3.06 3.35 2gbbB1 TYR 53 HB3 0.06 0.05 0.19 -0.04 2.98 3.23 2gbbB1 TYR 53 HD2 0.00 0.13 -0.19 -0.04 7.15 7.06 2gbbB1 TYR 53 HE2 -0.00 0.01 0.00 -0.04 6.85 6.82 2gbbB1 LYS 54 H 0.26 0.63 -0.03 -0.55 8.42 8.72 2gbbB1 LYS 54 HA 0.13 -0.05 0.47 -0.75 4.32 4.11 2gbbB1 LYS 54 HB2 0.14 0.06 0.04 -0.04 1.87 2.07 2gbbB1 LYS 54 HB3 0.09 0.14 -0.15 -0.04 1.79 1.83 2gbbB1 LYS 54 HG2 0.14 -0.09 -0.04 -0.04 1.46 1.43 2gbbB1 LYS 54 HG3 0.16 0.13 0.02 -0.04 1.46 1.73 2gbbB1 LYS 54 HD2 0.04 -0.09 -0.15 -0.04 1.69 1.45 2gbbB1 LYS 54 HD3 0.05 0.29 -0.21 -0.04 1.68 1.77 2gbbB1 LYS 54 HE2 0.04 -0.06 -0.05 -0.04 2.99 2.88 2gbbB1 LYS 54 HE3 0.05 -0.08 -0.07 -0.04 2.99 2.86 2gbbB1 ALA 55 H 0.16 0.59 -0.27 -0.55 8.40 8.33 2gbbB1 ALA 55 HA 0.01 0.00 0.49 -0.75 4.34 4.09 2gbbB1 ALA 55 HB3 0.22 0.01 0.11 -0.04 1.41 1.71 2gbbB1 GLU 56 H -0.11 0.66 0.03 -0.55 8.60 8.63 2gbbB1 GLU 56 HA -0.20 0.00 0.39 -0.75 4.29 3.73 2gbbB1 GLU 56 HB2 -0.29 0.13 0.16 -0.04 2.09 2.04 2gbbB1 GLU 56 HB3 -0.20 -0.08 0.01 -0.04 1.99 1.68 2gbbB1 GLU 56 HG2 -0.15 -0.05 0.08 -0.04 2.34 2.18 2gbbB1 GLU 56 HG3 -0.15 0.17 0.12 -0.04 2.34 2.44 2gbbB1 ASN 57 H -0.20 0.34 -0.38 -0.55 8.53 7.74 2gbbB1 ASN 57 HA -0.03 0.13 0.73 -0.75 4.76 4.84 2gbbB1 ASN 57 HB2 -0.15 0.06 0.07 -0.04 2.88 2.82 2gbbB1 ASN 57 HB3 -0.04 -0.07 0.12 -0.04 2.79 2.76 2gbbB1 ASN 57 HD21 -0.75 -0.08 -0.02 -0.04 7.03 6.13 2gbbB1 ASN 57 HD22 -1.10 0.23 0.03 -0.04 7.74 6.87 2gbbB1 HIS 58 H -0.39 0.37 -0.42 -0.55 8.41 7.43 2gbbB1 HIS 58 HA 0.05 0.05 0.31 -0.75 4.63 4.29 2gbbB1 HIS 58 HB2 0.02 0.04 0.06 -0.04 3.26 3.34 2gbbB1 HIS 58 HB3 0.03 -0.09 0.15 -0.04 3.20 3.24 2gbbB1 HIS 58 HD2 0.04 -0.06 0.03 -0.04 6.97 6.94 2gbbB1 HIS 58 HE1 -0.00 -0.05 0.02 -0.04 7.75 7.67 2gbbB1 LEU 59 H 0.04 0.71 0.04 -0.55 8.37 8.61 2gbbB1 LEU 59 HA 0.08 0.13 0.67 -0.75 4.35 4.47 2gbbB1 LEU 59 HB2 0.10 -0.09 0.06 -0.04 1.64 1.66 2gbbB1 LEU 59 HB3 0.08 0.02 0.02 -0.04 1.64 1.72 2gbbB1 LEU 59 HG 0.06 0.05 -0.20 -0.04 1.64 1.50 2gbbB1 LEU 59 HD13 0.20 -0.03 -0.06 -0.04 0.93 1.00 2gbbB1 LEU 59 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.89 2gbbB1 PRO 60 HA 0.09 0.08 0.51 -0.51 4.44 4.61 2gbbB1 PRO 60 HB2 0.06 0.15 -0.06 -0.04 2.28 2.39 2gbbB1 PRO 60 HB3 0.08 -0.03 0.11 -0.04 2.02 2.14 2gbbB1 PRO 60 HG2 0.05 -0.01 0.09 -0.04 2.03 2.12 2gbbB1 PRO 60 HG3 0.06 0.06 0.08 -0.04 2.03 2.19 2gbbB1 PRO 60 HD2 0.06 0.03 0.16 -0.04 3.68 3.89 2gbbB1 PRO 60 HD3 0.07 0.21 0.24 -0.04 3.65 4.12 2gbbB1 ILE 61 H 0.06 0.09 0.12 -0.55 8.25 7.97 2gbbB1 ILE 61 HA -0.06 0.11 0.33 -0.75 4.18 3.81 2gbbB1 ILE 61 HB -0.38 -0.06 0.12 -0.04 1.89 1.53 2gbbB1 ILE 61 HG12 0.01 0.02 0.01 -0.04 1.49 1.49 2gbbB1 ILE 61 HG13 -0.30 -0.00 -0.15 -0.04 1.21 0.71 2gbbB1 ILE 61 HG23 -0.73 0.00 -0.12 -0.04 0.93 0.04 2gbbB1 ILE 61 HD13 -0.01 0.03 -0.14 -0.04 0.88 0.71 2gbbB1 GLU 62 H 0.04 0.04 -0.06 -0.55 8.60 8.07 2gbbB1 GLU 62 HA -0.01 0.11 0.43 -0.75 4.29 4.06 2gbbB1 GLU 62 HB2 0.11 0.03 0.00 -0.04 2.09 2.19 2gbbB1 GLU 62 HB3 0.09 -0.00 0.08 -0.04 1.99 2.12 2gbbB1 GLU 62 HG2 0.04 -0.08 -0.37 -0.04 2.34 1.89 2gbbB1 GLU 62 HG3 0.04 0.01 -0.10 -0.04 2.34 2.25 2gbbB1 ASP 63 H 0.01 0.22 0.06 -0.55 8.40 8.15 2gbbB1 ASP 63 HA 0.03 0.15 0.74 -0.75 4.63 4.80 2gbbB1 ASP 63 HB2 0.02 0.25 -0.13 -0.04 2.71 2.80 2gbbB1 ASP 63 HB3 0.01 -0.01 0.17 -0.04 2.70 2.83 2gbbB1 ARG 64 H 0.02 0.26 0.06 -0.55 8.46 8.26 2gbbB1 ARG 64 HA 0.02 0.10 0.34 -0.75 4.34 4.04 2gbbB1 ARG 64 HB2 0.02 0.03 0.11 -0.04 1.90 2.02 2gbbB1 ARG 64 HB3 0.02 0.05 -0.01 -0.04 1.80 1.82 2gbbB1 ARG 64 HG2 0.02 0.03 0.00 -0.04 1.67 1.68 2gbbB1 ARG 64 HG3 0.03 -0.03 -0.06 -0.04 1.67 1.57 2gbbB1 ARG 64 HD2 0.03 0.03 -0.02 -0.04 3.22 3.21 2gbbB1 ARG 64 HD3 0.02 0.01 -0.00 -0.04 3.22 3.21 2gbbB1 ILE 65 H 0.02 0.12 -0.10 -0.55 8.25 7.74 2gbbB1 ILE 65 HA 0.01 0.11 0.46 -0.75 4.18 4.00 2gbbB1 ILE 65 HB 0.01 0.05 0.09 -0.04 1.89 2.00 2gbbB1 ILE 65 HG12 0.01 0.04 -0.01 -0.04 1.49 1.49 2gbbB1 ILE 65 HG13 0.01 -0.06 -0.08 -0.04 1.21 1.05 2gbbB1 ILE 65 HG23 0.01 0.01 0.03 -0.04 0.93 0.95 2gbbB1 ILE 65 HD13 0.01 0.01 -0.14 -0.04 0.88 0.71 2gbbB1 GLN 66 H 0.01 0.07 -0.28 -0.55 8.47 7.72 2gbbB1 GLN 66 HA 0.00 0.08 0.45 -0.75 4.36 4.14 2gbbB1 GLN 66 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 2gbbB1 GLN 66 HB3 0.01 0.07 0.12 -0.04 2.02 2.17 2gbbB1 GLN 66 HG2 -0.01 0.04 -0.02 -0.04 2.40 2.37 2gbbB1 GLN 66 HG3 -0.00 0.02 -0.21 -0.04 2.39 2.15 2gbbB1 GLN 66 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 2gbbB1 GLN 66 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.63 2gbbB1 GLU 67 H 0.01 0.49 -0.08 -0.55 8.60 8.47 2gbbB1 GLU 67 HA 0.01 0.04 0.41 -0.75 4.29 3.99 2gbbB1 GLU 67 HB2 0.01 0.08 0.13 -0.04 2.09 2.27 2gbbB1 GLU 67 HB3 0.01 0.00 0.02 -0.04 1.99 1.99 2gbbB1 GLU 67 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 2gbbB1 GLU 67 HG3 0.01 0.09 0.07 -0.04 2.34 2.47 2gbbB1 GLU 68 H 0.01 0.49 -0.13 -0.55 8.60 8.43 2gbbB1 GLU 68 HA 0.01 0.05 0.53 -0.75 4.29 4.13 2gbbB1 GLU 68 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 2gbbB1 GLU 68 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 2gbbB1 GLU 68 HG2 0.01 0.27 0.11 -0.04 2.34 2.69 2gbbB1 GLU 68 HG3 0.01 -0.06 -0.01 -0.04 2.34 2.24 2gbbB1 LYS 69 H 0.00 0.53 -0.07 -0.55 8.42 8.33 2gbbB1 LYS 69 HA 0.00 0.02 0.57 -0.75 4.32 4.16 2gbbB1 LYS 69 HB2 -0.00 0.15 0.20 -0.04 1.87 2.18 2gbbB1 LYS 69 HB3 -0.00 -0.02 -0.14 -0.04 1.79 1.59 2gbbB1 LYS 69 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.41 2gbbB1 LYS 69 HG3 0.00 -0.03 0.06 -0.04 1.46 1.44 2gbbB1 LYS 69 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 2gbbB1 LYS 69 HD3 -0.00 0.06 -0.02 -0.04 1.68 1.68 2gbbB1 LYS 69 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2gbbB1 LYS 69 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2gbbB1 VAL 70 H 0.00 0.51 -0.12 -0.55 8.24 8.08 2gbbB1 VAL 70 HA 0.00 0.01 0.56 -0.75 4.13 3.95 2gbbB1 VAL 70 HB 0.01 0.09 0.19 -0.04 2.12 2.37 2gbbB1 VAL 70 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 2gbbB1 VAL 70 HG23 -0.00 0.01 0.02 -0.04 0.95 0.94 2gbbB1 ILE 71 H 0.01 0.59 -0.05 -0.55 8.25 8.25 2gbbB1 ILE 71 HA 0.01 0.02 0.29 -0.75 4.18 3.75 2gbbB1 ILE 71 HB 0.01 0.00 0.20 -0.04 1.89 2.06 2gbbB1 ILE 71 HG12 0.02 0.07 0.06 -0.04 1.49 1.59 2gbbB1 ILE 71 HG13 0.01 -0.04 0.09 -0.04 1.21 1.23 2gbbB1 ILE 71 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 2gbbB1 ILE 71 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.75 2gbbB1 ASN 72 H 0.01 0.63 -0.02 -0.55 8.53 8.60 2gbbB1 ASN 72 HA 0.00 0.06 0.70 -0.75 4.76 4.77 2gbbB1 ASN 72 HB2 0.00 0.03 0.15 -0.04 2.88 3.02 2gbbB1 ASN 72 HB3 0.00 -0.05 0.05 -0.04 2.79 2.75 2gbbB1 ASN 72 HD21 0.00 -0.10 -0.03 -0.04 7.03 6.86 2gbbB1 ASN 72 HD22 0.00 -0.05 -0.07 -0.04 7.74 7.58 2gbbB1 SER 73 H 0.00 0.48 -0.16 -0.55 8.46 8.24 2gbbB1 SER 73 HA 0.00 0.01 0.49 -0.75 4.49 4.24 2gbbB1 SER 73 HB2 0.00 0.01 0.02 -0.04 3.95 3.93 2gbbB1 SER 73 HB3 0.00 -0.09 0.08 -0.04 3.93 3.88 2gbbB1 ALA 74 H 0.01 0.54 -0.12 -0.55 8.40 8.28 2gbbB1 ALA 74 HA 0.01 -0.03 0.29 -0.75 4.34 3.86 2gbbB1 ALA 74 HB3 0.02 0.03 0.07 -0.04 1.41 1.48 2gbbB1 ALA 76 HA 0.00 -0.11 0.37 -0.75 4.34 3.85 2gbbB1 ALA 76 HB3 0.00 -0.01 0.12 -0.04 1.41 1.49 2gbbB1 GLN 77 H 0.00 0.80 -0.33 -0.55 8.47 8.40 2gbbB1 GLN 77 HA 0.00 -0.05 0.40 -0.75 4.36 3.96 2gbbB1 GLN 77 HB2 0.01 0.05 0.11 -0.04 2.15 2.28 2gbbB1 GLN 77 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 2gbbB1 GLN 77 HG2 0.01 -0.04 -0.12 -0.04 2.40 2.21 2gbbB1 GLN 77 HG3 0.01 -0.05 0.04 -0.04 2.39 2.35 2gbbB1 GLN 77 HE21 0.01 0.19 0.20 -0.04 6.97 7.34 2gbbB1 GLN 77 HE22 0.01 -0.05 0.02 -0.04 7.69 7.63 2gbbB1 ALA 78 H 0.01 0.92 0.23 -0.55 8.40 9.01 2gbbB1 ALA 78 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 2gbbB1 ALA 78 HB3 0.00 -0.02 0.02 -0.04 1.41 1.38 2gbbB1 GLU 79 H 0.00 0.26 -0.37 -0.55 8.60 7.95 2gbbB1 GLU 79 HA -0.00 0.12 0.48 -0.75 4.29 4.13 2gbbB1 GLU 79 HB2 -0.00 -0.07 0.13 -0.04 2.09 2.10 2gbbB1 GLU 79 HB3 -0.00 0.07 0.19 -0.04 1.99 2.21 2gbbB1 GLU 79 HG2 -0.00 0.08 -0.13 -0.04 2.34 2.25 2gbbB1 GLU 79 HG3 -0.00 -0.08 -0.02 -0.04 2.34 2.19 2gbbB1 SER 80 H 0.00 0.49 0.09 -0.55 8.46 8.50 2gbbB1 SER 80 HA -0.00 -0.02 0.43 -0.75 4.49 4.14 2gbbB1 SER 80 HB2 0.00 0.16 0.15 -0.04 3.95 4.22 2gbbB1 SER 80 HB3 0.00 -0.07 0.02 -0.04 3.93 3.84 2gbbB1 LEU 81 H 0.00 0.40 -0.27 -0.55 8.37 7.96 2gbbB1 LEU 81 HA 0.00 0.06 0.53 -0.75 4.35 4.18 2gbbB1 LEU 81 HB2 0.00 0.04 0.05 -0.04 1.64 1.70 2gbbB1 LEU 81 HB3 0.00 -0.05 0.07 -0.04 1.64 1.62 2gbbB1 LEU 81 HG 0.01 0.05 -0.03 -0.04 1.64 1.63 2gbbB1 LEU 81 HD13 0.01 -0.00 -0.24 -0.04 0.93 0.66 2gbbB1 LEU 81 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 2gbbB1 GLY 82 H -0.00 0.44 -0.30 -0.55 8.43 8.02 2gbbB1 GLY 82 HA2 -0.01 0.07 0.32 -0.51 4.01 3.88 2gbbB1 GLY 82 HA3 -0.01 0.04 0.71 -0.51 4.01 4.24 2gbbB1 LEU 83 H -0.01 0.56 0.13 -0.55 8.37 8.50 2gbbB1 LEU 83 HA -0.02 0.04 0.96 -0.75 4.35 4.58 2gbbB1 LEU 83 HB2 -0.01 -0.04 0.02 -0.04 1.64 1.58 2gbbB1 LEU 83 HB3 -0.02 0.02 -0.20 -0.04 1.64 1.40 2gbbB1 LEU 83 HG -0.01 0.02 -0.29 -0.04 1.64 1.31 2gbbB1 LEU 83 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2gbbB1 LEU 83 HD23 -0.03 0.00 -0.26 -0.04 0.89 0.55 2gbbB1 ASN 84 H -0.02 0.41 -0.06 -0.55 8.53 8.31 2gbbB1 ASN 84 HA -0.01 0.02 0.58 -0.75 4.76 4.59 2gbbB1 ASN 84 HB2 -0.03 0.33 0.02 -0.04 2.88 3.16 2gbbB1 ASN 84 HB3 -0.02 -0.25 0.21 -0.04 2.79 2.68 2gbbB1 ASN 84 HD21 -0.02 -0.02 0.03 -0.04 7.03 6.98 2gbbB1 ASN 84 HD22 -0.02 0.09 0.02 -0.04 7.74 7.78 2gbbB1 GLY 85 H -0.01 0.18 -0.25 -0.55 8.43 7.81 2gbbB1 GLY 85 HA2 -0.00 0.15 0.20 -0.51 4.01 3.84 2gbbB1 GLY 85 HA3 -0.01 0.03 0.26 -0.51 4.01 3.79 2gbbB1 GLU 86 H -0.01 0.12 -0.11 -0.55 8.60 8.06 2gbbB1 GLU 86 HA -0.01 0.12 0.56 -0.75 4.29 4.21 2gbbB1 GLU 86 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 2gbbB1 GLU 86 HB3 -0.01 0.01 0.04 -0.04 1.99 1.98 2gbbB1 GLU 86 HG2 -0.01 0.06 -0.19 -0.04 2.34 2.16 2gbbB1 GLU 86 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.33 2gbbB1 SER 87 H -0.02 0.15 -0.23 -0.55 8.46 7.81 2gbbB1 SER 87 HA -0.02 0.07 0.50 -0.75 4.49 4.29 2gbbB1 SER 87 HB2 -0.05 0.40 0.32 -0.04 3.95 4.58 2gbbB1 SER 87 HB3 -0.03 -0.12 0.20 -0.04 3.93 3.93 2gbbB1 ILE 88 H -0.01 0.04 -0.46 -0.55 8.25 7.27 2gbbB1 ILE 88 HA -0.00 0.10 0.51 -0.75 4.18 4.03 2gbbB1 ILE 88 HB -0.00 -0.05 0.10 -0.04 1.89 1.90 2gbbB1 ILE 88 HG12 -0.02 0.07 -0.21 -0.04 1.49 1.28 2gbbB1 ILE 88 HG13 -0.00 -0.05 -0.13 -0.04 1.21 0.99 2gbbB1 ILE 88 HG23 0.01 0.02 -0.12 -0.04 0.93 0.79 2gbbB1 ILE 88 HD13 0.01 0.01 -0.03 -0.04 0.88 0.83 2gbbB1 LYS 89 H 0.00 0.18 -0.11 -0.55 8.42 7.93 2gbbB1 LYS 89 HA 0.01 0.03 0.39 -0.75 4.32 4.00 2gbbB1 LYS 89 HB2 0.01 0.03 0.14 -0.04 1.87 2.00 2gbbB1 LYS 89 HB3 0.00 0.08 0.08 -0.04 1.79 1.91 2gbbB1 LYS 89 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.30 2gbbB1 LYS 89 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 2gbbB1 LYS 89 HD2 0.01 0.02 0.00 -0.04 1.69 1.67 2gbbB1 LYS 89 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 2gbbB1 LYS 89 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 2gbbB1 LYS 89 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 2gbbB1 PRO 90 HA 0.02 0.01 0.45 -0.51 4.44 4.41 2gbbB1 PRO 90 HB2 0.00 0.10 -0.06 -0.04 2.28 2.28 2gbbB1 PRO 90 HB3 0.01 -0.05 0.03 -0.04 2.02 1.97 2gbbB1 PRO 90 HG2 -0.01 0.08 0.01 -0.04 2.03 2.07 2gbbB1 PRO 90 HG3 0.00 -0.05 0.00 -0.04 2.03 1.94 2gbbB1 PRO 90 HD2 -0.00 0.32 -0.51 -0.04 3.68 3.45 2gbbB1 PRO 90 HD3 -0.00 0.18 -0.01 -0.04 3.65 3.77 2gbbB1 LEU 91 H 0.03 0.36 -0.38 -0.55 8.37 7.83 2gbbB1 LEU 91 HA 0.08 0.00 0.26 -0.75 4.35 3.94 2gbbB1 LEU 91 HB2 0.05 0.13 0.05 -0.04 1.64 1.83 2gbbB1 LEU 91 HB3 0.07 0.07 0.11 -0.04 1.64 1.85 2gbbB1 LEU 91 HG 0.16 0.04 -0.15 -0.04 1.64 1.65 2gbbB1 LEU 91 HD13 0.22 -0.01 0.01 -0.04 0.93 1.11 2gbbB1 LEU 91 HD23 0.21 -0.03 0.05 -0.04 0.89 1.08 2gbbB1 VAL 93 HA 0.03 -0.16 0.34 -0.75 4.13 3.59 2gbbB1 VAL 93 HB 0.03 0.11 0.09 -0.04 2.12 2.30 2gbbB1 VAL 93 HG13 0.03 -0.03 -0.15 -0.04 0.97 0.78 2gbbB1 VAL 93 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 2gbbB1 ALA 94 H 0.04 0.82 -0.57 -0.55 8.40 8.15 2gbbB1 ALA 94 HA 0.05 -0.07 0.53 -0.75 4.34 4.09 2gbbB1 ALA 94 HB3 0.07 0.02 -0.02 -0.04 1.41 1.44 2gbbB1 GLN 95 H 0.06 0.61 0.25 -0.55 8.47 8.85 2gbbB1 GLN 95 HA 0.05 0.06 0.59 -0.75 4.36 4.31 2gbbB1 GLN 95 HB2 0.05 0.03 0.02 -0.04 2.15 2.21 2gbbB1 GLN 95 HB3 0.04 -0.03 -0.07 -0.04 2.02 1.92 2gbbB1 GLN 95 HG2 0.07 -0.05 0.02 -0.04 2.40 2.40 2gbbB1 GLN 95 HG3 0.09 0.22 0.07 -0.04 2.39 2.73 2gbbB1 GLN 95 HE21 0.08 -0.03 -0.03 -0.04 6.97 6.95 2gbbB1 GLN 95 HE22 0.08 0.08 -0.01 -0.04 7.69 7.81 2gbbB1 ILE 96 H 0.04 0.22 -0.09 -0.55 8.25 7.86 2gbbB1 ILE 96 HA 0.02 0.04 0.55 -0.75 4.18 4.04 2gbbB1 ILE 96 HB 0.03 0.13 0.14 -0.04 1.89 2.15 2gbbB1 ILE 96 HG12 0.02 -0.03 0.03 -0.04 1.49 1.46 2gbbB1 ILE 96 HG13 0.03 0.00 0.01 -0.04 1.21 1.20 2gbbB1 ILE 96 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.77 2gbbB1 ILE 96 HD13 0.02 0.01 0.04 -0.04 0.88 0.91 2gbbB1 ASN 97 H 0.04 0.79 -0.12 -0.55 8.53 8.69 2gbbB1 ASN 97 HA 0.04 -0.04 0.42 -0.75 4.76 4.42 2gbbB1 ASN 97 HB2 0.04 0.16 0.15 -0.04 2.88 3.20 2gbbB1 ASN 97 HB3 0.04 -0.09 -0.01 -0.04 2.79 2.69 2gbbB1 ASN 97 HD21 0.03 -0.04 -0.06 -0.04 7.03 6.92 2gbbB1 ASN 97 HD22 0.03 -0.01 -0.06 -0.04 7.74 7.66 2gbbB1 ALA 98 H 0.04 0.55 -0.18 -0.55 8.40 8.26 2gbbB1 ALA 98 HA 0.02 -0.07 0.49 -0.75 4.34 4.02 2gbbB1 ALA 98 HB3 0.03 0.06 0.09 -0.04 1.41 1.55 2gbbB1 ALA 99 H 0.02 0.57 -0.20 -0.55 8.40 8.24 2gbbB1 ALA 99 HA 0.02 0.05 0.46 -0.75 4.34 4.12 2gbbB1 ALA 99 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2gbbB1 LYS 100 H -0.01 0.66 -0.06 -0.55 8.42 8.45 2gbbB1 LYS 100 HA -0.18 -0.01 0.48 -0.75 4.32 3.85 2gbbB1 LYS 100 HB2 0.01 0.10 0.13 -0.04 1.87 2.07 2gbbB1 LYS 100 HB3 -0.18 -0.09 -0.05 -0.04 1.79 1.43 2gbbB1 LYS 100 HG2 -0.12 -0.00 -0.05 -0.04 1.46 1.24 2gbbB1 LYS 100 HG3 -0.03 0.18 0.00 -0.04 1.46 1.58 2gbbB1 LYS 100 HD2 -0.04 -0.08 -0.13 -0.04 1.69 1.41 2gbbB1 LYS 100 HD3 -0.01 -0.08 -0.08 -0.04 1.68 1.47 2gbbB1 LYS 100 HE2 0.03 0.05 -0.18 -0.04 2.99 2.85 2gbbB1 LYS 100 HE3 0.09 0.02 -0.05 -0.04 2.99 3.01 2gbbB1 ALA 101 H 0.03 0.68 -0.07 -0.55 8.40 8.49 2gbbB1 ALA 101 HA 0.18 -0.05 0.48 -0.75 4.34 4.20 2gbbB1 ALA 101 HB3 0.03 0.01 0.15 -0.04 1.41 1.55 2gbbB1 ILE 102 H -0.02 0.58 -0.10 -0.55 8.25 8.15 2gbbB1 ILE 102 HA -0.15 0.16 0.49 -0.75 4.18 3.93 2gbbB1 ILE 102 HB 0.01 0.16 0.22 -0.04 1.89 2.23 2gbbB1 ILE 102 HG12 -0.08 0.05 -0.16 -0.04 1.49 1.27 2gbbB1 ILE 102 HG13 -0.04 -0.00 0.03 -0.04 1.21 1.15 2gbbB1 ILE 102 HG23 0.10 -0.00 -0.07 -0.04 0.93 0.91 2gbbB1 ILE 102 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 2gbbB1 GLN 103 H -0.04 0.50 -0.10 -0.55 8.47 8.27 2gbbB1 GLN 103 HA 0.04 -0.02 0.34 -0.75 4.36 3.97 2gbbB1 GLN 103 HB2 -0.21 0.09 0.16 -0.04 2.15 2.15 2gbbB1 GLN 103 HB3 -0.08 -0.07 -0.05 -0.04 2.02 1.78 2gbbB1 GLN 103 HG2 0.04 -0.22 -0.02 -0.04 2.40 2.17 2gbbB1 GLN 103 HG3 0.00 0.23 0.05 -0.04 2.39 2.64 2gbbB1 GLN 103 HE21 -0.04 -0.02 -0.13 -0.04 6.97 6.74 2gbbB1 GLN 103 HE22 -0.03 0.12 -0.43 -0.04 7.69 7.31 2gbbB1 TYR 104 H -0.09 0.86 0.03 -0.55 8.29 8.53 2gbbB1 TYR 104 HA -0.03 -0.03 0.55 -0.75 4.56 4.29 2gbbB1 TYR 104 HB2 -0.06 0.13 0.16 -0.04 3.06 3.26 2gbbB1 TYR 104 HB3 -0.05 -0.06 -0.02 -0.04 2.98 2.81 2gbbB1 TYR 104 HD2 -0.01 0.00 -0.07 -0.04 7.15 7.04 2gbbB1 TYR 104 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.75 2gbbB1 ARG 105 H -0.07 0.58 -0.16 -0.55 8.46 8.26 2gbbB1 ARG 105 HA -0.13 -0.00 0.59 -0.75 4.34 4.04 2gbbB1 ARG 105 HB2 -0.34 0.22 0.20 -0.04 1.90 1.94 2gbbB1 ARG 105 HB3 -0.33 -0.10 0.07 -0.04 1.80 1.40 2gbbB1 ARG 105 HG2 -0.13 -0.10 0.04 -0.04 1.67 1.44 2gbbB1 ARG 105 HG3 -0.08 0.08 0.09 -0.04 1.67 1.72 2gbbB1 ARG 105 HD2 -0.17 0.38 0.02 -0.04 3.22 3.41 2gbbB1 ARG 105 HD3 -0.21 -0.13 -0.01 -0.04 3.22 2.83 2gbbB1 TYR 106 H -0.33 0.59 0.01 -0.55 8.29 8.01 2gbbB1 TYR 106 HA -0.81 0.02 0.65 -0.75 4.56 3.66 2gbbB1 TYR 106 HB2 -0.66 0.09 0.16 -0.04 3.06 2.61 2gbbB1 TYR 106 HB3 -2.37 -0.03 -0.04 -0.04 2.98 0.49 2gbbB1 TYR 106 HD2 -0.61 0.01 -0.02 -0.04 7.15 6.49 2gbbB1 TYR 106 HE2 -0.11 0.03 -0.01 -0.04 6.85 6.72 2gbbB1 ARG 107 H -0.14 0.50 -0.15 -0.55 8.46 8.12 2gbbB1 ARG 107 HA 0.12 0.03 0.27 -0.75 4.34 4.00 2gbbB1 ARG 107 HB2 0.08 0.08 0.13 -0.04 1.90 2.15 2gbbB1 ARG 107 HB3 0.12 -0.03 0.00 -0.04 1.80 1.85 2gbbB1 ARG 107 HG2 0.05 0.19 0.09 -0.04 1.67 1.95 2gbbB1 ARG 107 HG3 0.11 -0.09 0.00 -0.04 1.67 1.65 2gbbB1 ARG 107 HD2 0.30 -0.02 -0.02 -0.04 3.22 3.44 2gbbB1 ARG 107 HD3 0.17 0.03 -0.04 -0.04 3.22 3.34 2gbbB1 ALA 108 H -0.07 0.45 -0.20 -0.55 8.40 8.04 2gbbB1 ALA 108 HA 0.01 0.02 0.54 -0.75 4.34 4.16 2gbbB1 ALA 108 HB3 -0.05 0.00 0.11 -0.04 1.41 1.43 2gbbB1 ASP 109 H -0.20 0.57 -0.11 -0.55 8.40 8.12 2gbbB1 ASP 109 HA -0.02 -0.02 0.31 -0.75 4.63 4.15 2gbbB1 ASP 109 HB2 -0.30 0.09 0.20 -0.04 2.71 2.66 2gbbB1 ASP 109 HB3 -0.02 -0.01 0.01 -0.04 2.70 2.64 2gbbB1 TRP 110 H -0.05 0.60 -0.20 -0.55 7.97 7.77 2gbbB1 TRP 110 HA 0.05 0.10 -0.02 -0.75 4.62 4.01 2gbbB1 TRP 110 HB2 0.06 0.11 0.02 -0.04 3.23 3.38 2gbbB1 TRP 110 HB3 0.05 -0.06 -0.02 -0.04 3.23 3.16 2gbbB1 TRP 110 HD1 0.06 0.28 -0.10 -0.04 7.22 7.42 2gbbB1 TRP 110 HE1 -0.00 -0.03 0.01 -0.04 10.20 10.13 2gbbB1 TRP 110 HE3 0.06 0.03 -0.14 -0.04 7.59 7.49 2gbbB1 TRP 110 HZ2 -0.82 -0.02 -0.00 -0.04 7.44 6.55 2gbbB1 TRP 110 HZ3 0.04 0.05 -0.60 -0.04 7.13 6.58 2gbbB1 TRP 110 HH2 -0.25 0.06 -0.00 -0.04 7.19 6.96 2gbbB1 LEU 111 H 0.17 0.39 -0.41 -0.55 8.37 7.97 2gbbB1 LEU 111 HA 0.14 0.03 0.46 -0.75 4.35 4.22 2gbbB1 LEU 111 HB2 0.08 0.10 0.14 -0.04 1.64 1.91 2gbbB1 LEU 111 HB3 0.08 -0.09 0.07 -0.04 1.64 1.66 2gbbB1 LEU 111 HG 0.13 0.33 0.15 -0.04 1.64 2.21 2gbbB1 LEU 111 HD13 0.06 -0.04 0.05 -0.04 0.93 0.97 2gbbB1 LEU 111 HD23 0.11 -0.03 0.02 -0.04 0.89 0.95 2gbbB1 SER 112 H 0.10 0.25 -0.19 -0.55 8.46 8.08 2gbbB1 SER 112 HA 0.06 0.15 0.79 -0.75 4.49 4.74 2gbbB1 SER 112 HB2 0.04 -0.05 0.06 -0.04 3.95 3.96 2gbbB1 SER 112 HB3 0.04 -0.05 -0.00 -0.04 3.93 3.88 2gbbB1 GLN 113 H 0.15 0.35 -0.03 -0.55 8.47 8.40 2gbbB1 GLN 113 HA 0.10 0.14 0.75 -0.75 4.36 4.59 2gbbB1 GLN 113 HB2 0.13 0.08 0.12 -0.04 2.15 2.44 2gbbB1 GLN 113 HB3 0.12 -0.05 0.13 -0.04 2.02 2.18 2gbbB1 GLN 113 HG2 0.06 -0.04 0.02 -0.04 2.40 2.40 2gbbB1 GLN 113 HG3 0.06 0.10 -0.51 -0.04 2.39 2.00 2gbbB1 GLN 113 HE21 0.02 -0.08 0.01 -0.04 6.97 6.88 2gbbB1 GLN 113 HE22 0.06 0.20 0.04 -0.04 7.69 7.94 2gbbB1 PRO 114 HA 0.03 0.00 0.48 -0.51 4.44 4.44 2gbbB1 PRO 114 HB2 -0.03 -0.05 -0.09 -0.04 2.28 2.06 2gbbB1 PRO 114 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 2gbbB1 PRO 114 HG2 0.03 -0.05 0.01 -0.04 2.03 1.98 2gbbB1 PRO 114 HG3 0.04 0.05 0.01 -0.04 2.03 2.08 2gbbB1 PRO 114 HD2 0.08 0.13 -0.21 -0.04 3.68 3.64 2gbbB1 PRO 114 HD3 0.11 0.32 -0.24 -0.04 3.65 3.80 2gbbB1 GLU 115 H -0.36 0.18 0.09 -0.55 8.60 7.96 2gbbB1 GLU 115 HA 0.05 0.22 0.89 -0.75 4.29 4.69 2gbbB1 GLU 115 HB2 -0.12 0.02 0.19 -0.04 2.09 2.15 2gbbB1 GLU 115 HB3 0.10 -0.14 0.09 -0.04 1.99 2.01 2gbbB1 GLU 115 HG2 0.13 -0.02 0.02 -0.04 2.34 2.44 2gbbB1 GLU 115 HG3 0.30 0.16 -0.10 -0.04 2.34 2.67 2gbbB1 PRO 116 HA -0.04 0.11 0.33 -0.51 4.44 4.33 2gbbB1 PRO 116 HB2 0.01 -0.01 0.02 -0.04 2.28 2.25 2gbbB1 PRO 116 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 2gbbB1 PRO 116 HG2 0.01 0.02 0.04 -0.04 2.03 2.07 2gbbB1 PRO 116 HG3 -0.00 0.06 -0.01 -0.04 2.03 2.04 2gbbB1 PRO 116 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 2gbbB1 PRO 116 HD3 0.01 0.46 -0.13 -0.04 3.65 3.95 2gbbB1 GLY 117 H 0.05 0.09 -0.20 -0.55 8.43 7.82 2gbbB1 GLY 117 HA2 0.01 0.07 0.28 -0.51 4.01 3.86 2gbbB1 GLY 117 HA3 0.06 -0.02 0.25 -0.51 4.01 3.79 2gbbB1 TRP 118 H 0.15 0.36 -0.54 -0.55 7.97 7.38 2gbbB1 TRP 118 HA -0.06 0.02 0.45 -0.75 4.62 4.29 2gbbB1 TRP 118 HB2 -0.06 -0.09 0.03 -0.04 3.23 3.07 2gbbB1 TRP 118 HB3 -0.28 0.13 0.17 -0.04 3.23 3.21 2gbbB1 TRP 118 HD1 -0.37 -0.01 -0.05 -0.04 7.22 6.75 2gbbB1 TRP 118 HE1 0.04 0.06 -0.15 -0.04 10.20 10.11 2gbbB1 TRP 118 HE3 -0.01 -0.01 -0.08 -0.04 7.59 7.44 2gbbB1 TRP 118 HZ2 0.01 -0.10 -0.30 -0.04 7.44 7.01 2gbbB1 TRP 118 HZ3 -0.00 -0.01 -0.04 -0.04 7.13 7.04 2gbbB1 TRP 118 HH2 -0.01 0.03 -0.05 -0.04 7.19 7.12 2gbbB1 GLN 119 H -0.55 0.19 0.17 -0.55 8.47 7.73 2gbbB1 GLN 119 HA -0.31 0.27 1.00 -0.75 4.36 4.57 2gbbB1 GLN 119 HB2 -0.27 -0.05 0.07 -0.04 2.15 1.86 2gbbB1 GLN 119 HB3 -0.19 0.01 0.02 -0.04 2.02 1.82 2gbbB1 GLN 119 HG2 -0.20 0.07 0.07 -0.04 2.40 2.30 2gbbB1 GLN 119 HG3 -0.14 -0.07 0.00 -0.04 2.39 2.15 2gbbB1 GLN 119 HE21 -0.05 0.04 -0.07 -0.04 6.97 6.86 2gbbB1 GLN 119 HE22 -0.06 -0.01 -0.02 -0.04 7.69 7.55 2gbbB1 PRO 120 HA -0.41 -0.04 0.25 -0.51 4.44 3.72 2gbbB1 PRO 120 HB2 0.11 0.02 -0.03 -0.04 2.28 2.34 2gbbB1 PRO 120 HB3 0.16 0.09 0.14 -0.04 2.02 2.38 2gbbB1 PRO 120 HG2 -0.04 0.07 -0.19 -0.04 2.03 1.83 2gbbB1 PRO 120 HG3 0.01 0.01 -0.03 -0.04 2.03 1.98 2gbbB1 PRO 120 HD2 -0.16 0.06 0.13 -0.04 3.68 3.66 2gbbB1 PRO 120 HD3 -0.25 0.38 0.25 -0.04 3.65 3.99 2gbbB1 LYS 121 H -0.10 0.02 0.18 -0.55 8.42 7.96 2gbbB1 LYS 121 HA -0.07 0.14 0.63 -0.75 4.32 4.28 2gbbB1 LYS 121 HB2 0.01 -0.05 0.12 -0.04 1.87 1.91 2gbbB1 LYS 121 HB3 -0.02 -0.01 0.12 -0.04 1.79 1.84 2gbbB1 LYS 121 HG2 -0.09 0.05 0.06 -0.04 1.46 1.43 2gbbB1 LYS 121 HG3 -0.15 0.02 0.09 -0.04 1.46 1.38 2gbbB1 LYS 121 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 2gbbB1 LYS 121 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 2gbbB1 LYS 121 HE2 0.02 0.01 0.03 -0.04 2.99 3.02 2gbbB1 LYS 121 HE3 0.17 -0.03 0.01 -0.04 2.99 3.11 2gbbB1 PRO 122 HA -0.01 0.12 0.50 -0.51 4.44 4.54 2gbbB1 PRO 122 HB2 -0.06 -0.15 0.10 -0.04 2.28 2.12 2gbbB1 PRO 122 HB3 -0.02 0.04 0.13 -0.04 2.02 2.14 2gbbB1 PRO 122 HG2 -0.01 0.04 0.10 -0.04 2.03 2.11 2gbbB1 PRO 122 HG3 0.02 0.13 0.10 -0.04 2.03 2.23 2gbbB1 PRO 122 HD2 -0.03 0.04 0.21 -0.04 3.68 3.86 2gbbB1 PRO 122 HD3 -0.03 0.21 0.24 -0.04 3.65 4.03 2gbbB1 LEU 123 H -0.79 0.18 0.19 -0.55 8.37 7.40 2gbbB1 LEU 123 HA -0.32 0.16 0.19 -0.75 4.35 3.62 2gbbB1 LEU 123 HB2 -1.76 0.07 0.16 -0.04 1.64 0.07 2gbbB1 LEU 123 HB3 -0.46 -0.03 0.04 -0.04 1.64 1.15 2gbbB1 LEU 123 HG -0.39 0.08 0.03 -0.04 1.64 1.32 2gbbB1 LEU 123 HD13 -0.08 0.01 -0.04 -0.04 0.93 0.78 2gbbB1 LEU 123 HD23 -0.09 -0.00 0.03 -0.04 0.89 0.78 2gbbB1 ASP 124 H -0.21 0.09 -0.09 -0.55 8.40 7.65 2gbbB1 ASP 124 HA -0.10 0.10 0.48 -0.75 4.63 4.35 2gbbB1 ASP 124 HB2 -0.06 0.05 0.04 -0.04 2.71 2.70 2gbbB1 ASP 124 HB3 -0.08 0.02 0.08 -0.04 2.70 2.69 2gbbB1 ASP 125 H -0.09 0.13 -0.31 -0.55 8.40 7.58 2gbbB1 ASP 125 HA -0.07 0.05 0.37 -0.75 4.63 4.23 2gbbB1 ASP 125 HB2 -0.06 0.18 0.08 -0.04 2.71 2.88 2gbbB1 ASP 125 HB3 -0.04 0.02 -0.00 -0.04 2.70 2.63 2gbbB1 VAL 126 H -0.10 0.42 -0.22 -0.55 8.24 7.80 2gbbB1 VAL 126 HA -0.19 0.03 0.35 -0.75 4.13 3.57 2gbbB1 VAL 126 HB -0.07 0.06 0.08 -0.04 2.12 2.16 2gbbB1 VAL 126 HG13 0.06 -0.01 -0.05 -0.04 0.97 0.92 2gbbB1 VAL 126 HG23 0.06 0.02 -0.07 -0.04 0.95 0.92 2gbbB1 ARG 127 H -0.11 0.73 -0.02 -0.55 8.46 8.51 2gbbB1 ARG 127 HA -0.10 0.01 0.54 -0.75 4.34 4.04 2gbbB1 ARG 127 HB2 -0.09 0.09 0.17 -0.04 1.90 2.03 2gbbB1 ARG 127 HB3 -0.06 -0.04 -0.01 -0.04 1.80 1.65 2gbbB1 ARG 127 HG2 -0.05 -0.03 0.05 -0.04 1.67 1.60 2gbbB1 ARG 127 HG3 -0.07 0.03 0.05 -0.04 1.67 1.64 2gbbB1 ARG 127 HD2 -0.08 -0.03 -0.10 -0.04 3.22 2.98 2gbbB1 ARG 127 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.09 2gbbB1 ALA 128 H -0.10 0.48 -0.23 -0.55 8.40 8.00 2gbbB1 ALA 128 HA -0.07 0.01 0.58 -0.75 4.34 4.11 2gbbB1 ALA 128 HB3 -0.06 0.03 0.11 -0.04 1.41 1.44 2gbbB1 ASN 129 H -0.20 0.48 -0.09 -0.55 8.53 8.17 2gbbB1 ASN 129 HA -0.14 0.00 0.54 -0.75 4.76 4.40 2gbbB1 ASN 129 HB2 -0.73 0.15 0.22 -0.04 2.88 2.48 2gbbB1 ASN 129 HB3 -0.67 -0.02 0.02 -0.04 2.79 2.08 2gbbB1 ASN 129 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.96 2gbbB1 ASN 129 HD22 0.04 0.01 -0.01 -0.04 7.74 7.74 2gbbB1 ILE 130 H -0.31 0.66 -0.01 -0.55 8.25 8.04 2gbbB1 ILE 130 HA -0.11 0.04 0.46 -0.75 4.18 3.82 2gbbB1 ILE 130 HB -0.10 0.06 0.20 -0.04 1.89 2.01 2gbbB1 ILE 130 HG12 0.01 0.09 0.10 -0.04 1.49 1.65 2gbbB1 ILE 130 HG13 -0.36 0.08 0.10 -0.04 1.21 1.00 2gbbB1 ILE 130 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.77 2gbbB1 ILE 130 HD13 0.00 -0.04 -0.07 -0.04 0.88 0.73 2gbbB1 GLY 131 H -0.08 0.54 -0.16 -0.55 8.43 8.18 2gbbB1 GLY 131 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.85 2gbbB1 GLY 131 HA3 -0.04 0.06 0.33 -0.51 4.01 3.85 2gbbB1 GLU 132 H -0.05 0.60 -0.13 -0.55 8.60 8.47 2gbbB1 GLU 132 HA -0.01 -0.02 0.40 -0.75 4.29 3.90 2gbbB1 GLU 132 HB2 -0.04 0.25 0.23 -0.04 2.09 2.48 2gbbB1 GLU 132 HB3 -0.02 0.07 0.08 -0.04 1.99 2.07 2gbbB1 GLU 132 HG2 -0.00 -0.05 0.08 -0.04 2.34 2.32 2gbbB1 GLU 132 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 2gbbB1 LEU 133 H -0.02 0.48 -0.30 -0.55 8.37 7.99 2gbbB1 LEU 133 HA 0.02 0.00 0.52 -0.75 4.35 4.14 2gbbB1 LEU 133 HB2 0.02 0.18 0.17 -0.04 1.64 1.97 2gbbB1 LEU 133 HB3 0.04 -0.02 -0.11 -0.04 1.64 1.51 2gbbB1 LEU 133 HG 0.08 0.05 -0.06 -0.04 1.64 1.66 2gbbB1 LEU 133 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 2gbbB1 LEU 133 HD23 0.18 0.02 -0.14 -0.04 0.89 0.90 2gbbB1 SER 134 H 0.01 0.55 -0.02 -0.55 8.46 8.45 2gbbB1 SER 134 HA 0.03 0.01 0.48 -0.75 4.49 4.26 2gbbB1 SER 134 HB2 0.01 0.10 0.11 -0.04 3.95 4.13 2gbbB1 SER 134 HB3 0.02 -0.04 0.01 -0.04 3.93 3.88 2gbbB1 THR 135 H 0.01 0.49 -0.31 -0.55 8.28 7.92 2gbbB1 THR 135 HA 0.01 -0.01 0.43 -0.75 4.39 4.08 2gbbB1 THR 135 HB 0.00 0.26 0.21 -0.04 4.32 4.75 2gbbB1 THR 135 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 2gbbB1 LYS 136 H 0.02 0.44 -0.07 -0.55 8.42 8.26 2gbbB1 LYS 136 HA 0.02 -0.00 0.48 -0.75 4.32 4.06 2gbbB1 LYS 136 HB2 0.03 0.09 0.12 -0.04 1.87 2.07 2gbbB1 LYS 136 HB3 0.03 -0.04 0.05 -0.04 1.79 1.79 2gbbB1 LYS 136 HG2 0.02 -0.06 0.03 -0.04 1.46 1.40 2gbbB1 LYS 136 HG3 0.02 0.27 0.12 -0.04 1.46 1.82 2gbbB1 LYS 136 HD2 0.03 0.01 -0.01 -0.04 1.69 1.67 2gbbB1 LYS 136 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 2gbbB1 LYS 136 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 2gbbB1 LYS 136 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2gbbB1 ILE 137 H 0.04 0.58 -0.21 -0.55 8.25 8.10 2gbbB1 ILE 137 HA 0.06 -0.01 0.39 -0.75 4.18 3.87 2gbbB1 ILE 137 HB 0.05 0.14 0.16 -0.04 1.89 2.21 2gbbB1 ILE 137 HG12 0.04 -0.07 -0.09 -0.04 1.49 1.34 2gbbB1 ILE 137 HG13 0.04 0.10 -0.04 -0.04 1.21 1.26 2gbbB1 ILE 137 HG23 0.11 -0.02 -0.14 -0.04 0.93 0.84 2gbbB1 ILE 137 HD13 0.04 -0.00 -0.21 -0.04 0.88 0.66 2gbbB1 LEU 138 H 0.04 0.54 -0.13 -0.55 8.37 8.28 2gbbB1 LEU 138 HA 0.05 0.03 0.49 -0.75 4.35 4.17 2gbbB1 LEU 138 HB2 0.02 0.09 0.10 -0.04 1.64 1.82 2gbbB1 LEU 138 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.52 2gbbB1 LEU 138 HG 0.04 0.14 0.07 -0.04 1.64 1.85 2gbbB1 LEU 138 HD13 0.02 -0.01 0.01 -0.04 0.93 0.90 2gbbB1 LEU 138 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 2gbbB1 GLU 139 H 0.03 0.52 -0.03 -0.55 8.60 8.57 2gbbB1 GLU 139 HA 0.02 0.01 0.53 -0.75 4.29 4.10 2gbbB1 GLU 139 HB2 0.03 0.08 0.17 -0.04 2.09 2.33 2gbbB1 GLU 139 HB3 0.02 -0.04 0.04 -0.04 1.99 1.96 2gbbB1 GLU 139 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 2gbbB1 GLU 139 HG3 0.02 0.16 0.13 -0.04 2.34 2.61 2gbbB1 GLN 140 H 0.05 0.69 -0.23 -0.55 8.47 8.44 2gbbB1 GLN 140 HA 0.05 -0.00 0.30 -0.75 4.36 3.95 2gbbB1 GLN 140 HB2 0.05 0.14 0.08 -0.04 2.15 2.38 2gbbB1 GLN 140 HB3 0.08 0.08 0.07 -0.04 2.02 2.21 2gbbB1 GLN 140 HG2 0.06 -0.03 -0.33 -0.04 2.40 2.06 2gbbB1 GLN 140 HG3 0.09 -0.11 -0.15 -0.04 2.39 2.18 2gbbB1 GLN 140 HE21 0.04 0.34 0.14 -0.04 6.97 7.45 2gbbB1 GLN 140 HE22 0.06 -0.24 0.06 -0.04 7.69 7.53 2gbbB1 ILE 141 H 0.08 0.53 -0.12 -0.55 8.25 8.19 2gbbB1 ILE 141 HA 0.11 -0.02 0.52 -0.75 4.18 4.04 2gbbB1 ILE 141 HB 0.06 0.08 0.18 -0.04 1.89 2.16 2gbbB1 ILE 141 HG12 0.20 -0.01 0.02 -0.04 1.49 1.66 2gbbB1 ILE 141 HG13 0.29 -0.04 0.04 -0.04 1.21 1.46 2gbbB1 ILE 141 HG23 -0.06 -0.00 -0.21 -0.04 0.93 0.61 2gbbB1 ILE 141 HD13 0.18 -0.02 -0.09 -0.04 0.88 0.92 2gbbB1 ALA 142 H 0.02 0.60 -0.09 -0.55 8.40 8.39 2gbbB1 ALA 142 HA -0.01 0.02 0.41 -0.75 4.34 4.00 2gbbB1 ALA 142 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 2gbbB1 GLU 143 H 0.02 0.59 0.01 -0.55 8.60 8.68 2gbbB1 GLU 143 HA 0.01 -0.02 0.40 -0.75 4.29 3.93 2gbbB1 GLU 143 HB2 0.03 0.09 0.11 -0.04 2.09 2.28 2gbbB1 GLU 143 HB3 0.02 -0.07 0.04 -0.04 1.99 1.95 2gbbB1 GLU 143 HG2 0.01 -0.07 0.05 -0.04 2.34 2.29 2gbbB1 GLU 143 HG3 0.02 0.28 0.15 -0.04 2.34 2.75 2gbbB1 GLU 144 H 0.04 0.57 -0.22 -0.55 8.60 8.44 2gbbB1 GLU 144 HA 0.03 -0.09 0.42 -0.75 4.29 3.90 2gbbB1 GLU 144 HB2 0.09 0.20 0.22 -0.04 2.09 2.56 2gbbB1 GLU 144 HB3 0.07 0.01 -0.02 -0.04 1.99 2.01 2gbbB1 GLU 144 HG2 0.07 -0.13 0.13 -0.04 2.34 2.37 2gbbB1 GLU 144 HG3 0.06 0.16 0.15 -0.04 2.34 2.67 2gbbB1 LEU 145 H -0.00 0.54 -0.17 -0.55 8.37 8.19 2gbbB1 LEU 145 HA -0.03 0.06 0.53 -0.75 4.35 4.15 2gbbB1 LEU 145 HB2 -0.04 0.22 0.20 -0.04 1.64 1.99 2gbbB1 LEU 145 HB3 -0.04 -0.08 -0.06 -0.04 1.64 1.42 2gbbB1 LEU 145 HG -0.07 -0.10 0.03 -0.04 1.64 1.46 2gbbB1 LEU 145 HD13 -0.13 0.02 -0.01 -0.04 0.93 0.77 2gbbB1 LEU 145 HD23 -0.10 0.01 -0.27 -0.04 0.89 0.48 2gbbB1 LYS 146 H -0.00 0.47 -0.15 -0.55 8.42 8.18 2gbbB1 LYS 146 HA -0.01 0.01 0.44 -0.75 4.32 4.01 2gbbB1 LYS 146 HB2 0.00 0.04 0.08 -0.04 1.87 1.95 2gbbB1 LYS 146 HB3 -0.00 -0.11 0.03 -0.04 1.79 1.67 2gbbB1 LYS 146 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.37 2gbbB1 LYS 146 HG3 -0.01 0.14 0.00 -0.04 1.46 1.55 2gbbB1 LYS 146 HD2 0.00 -0.05 -0.11 -0.04 1.69 1.49 2gbbB1 LYS 146 HD3 -0.00 -0.09 0.00 -0.04 1.68 1.55 2gbbB1 LYS 146 HE2 -0.01 -0.04 0.06 -0.04 2.99 2.96 2gbbB1 LYS 146 HE3 -0.00 0.04 0.03 -0.04 2.99 3.01 2gbbB1 THR 147 H 0.00 0.30 -0.33 -0.55 8.28 7.70 2gbbB1 THR 147 HA 0.00 0.10 0.86 -0.75 4.39 4.61 2gbbB1 THR 147 HB 0.01 -0.10 0.12 -0.04 4.32 4.31 2gbbB1 THR 147 HG23 0.01 0.00 -0.05 -0.04 1.22 1.14 2gbbB1 CYS 148 H 0.01 0.03 0.13 -0.55 8.50 8.13 2gbbB1 CYS 148 HA 0.01 -0.07 0.16 -0.75 4.58 3.93 2gbbB1 CYS 148 HB2 0.02 -0.07 0.08 -0.04 2.97 2.95 2gbbB1 CYS 148 HB3 0.02 -0.05 0.13 -0.04 2.97 3.03 2gbbB1 LYS 149 H 0.01 -0.01 0.18 -0.55 8.42 8.04 2gbbB1 LYS 149 HA -0.00 0.34 0.49 -0.75 4.32 4.39 2gbbB1 LYS 149 HB2 0.00 -0.13 0.23 -0.04 1.87 1.93 2gbbB1 LYS 149 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.81 2gbbB1 LYS 149 HG2 -0.00 0.10 0.04 -0.04 1.46 1.56 2gbbB1 LYS 149 HG3 0.00 0.03 0.04 -0.04 1.46 1.50 2gbbB1 LYS 149 HD2 0.00 -0.06 0.06 -0.04 1.69 1.65 2gbbB1 LYS 149 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.66 2gbbB1 LYS 149 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 2gbbB1 LYS 149 HE3 0.00 0.06 0.01 -0.04 2.99 3.01 2gbbB1 PRO 150 HA 0.02 0.08 0.30 -0.51 4.44 4.33 2gbbB1 PRO 150 HB2 -0.02 -0.04 0.07 -0.04 2.28 2.25 2gbbB1 PRO 150 HB3 -0.03 0.07 0.18 -0.04 2.02 2.20 2gbbB1 PRO 150 HG2 -0.04 0.03 0.13 -0.04 2.03 2.11 2gbbB1 PRO 150 HG3 -0.04 0.12 0.13 -0.04 2.03 2.20 2gbbB1 PRO 150 HD2 -0.01 0.01 0.24 -0.04 3.68 3.88 2gbbB1 PRO 150 HD3 -0.01 0.54 0.40 -0.04 3.65 4.54 2gbbB1 ALA 151 H 0.01 0.05 -0.73 -0.55 8.40 7.18 2gbbB1 ALA 151 HA 0.02 0.14 0.80 -0.75 4.34 4.54 2gbbB1 ALA 151 HB3 0.01 -0.03 0.07 -0.04 1.41 1.42 2gbbB1 GLU 152 H 0.01 0.31 0.20 -0.55 8.60 8.58 2gbbB1 GLU 152 HA 0.00 0.05 0.40 -0.75 4.29 3.99 2gbbB1 GLU 152 HB2 0.01 -0.06 0.14 -0.04 2.09 2.14 2gbbB1 GLU 152 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 2gbbB1 GLU 152 HG2 0.00 0.02 0.06 -0.04 2.34 2.39 2gbbB1 GLU 152 HG3 0.00 -0.02 0.05 -0.04 2.34 2.32 2gbbB1 GLY 154 HA2 0.05 -0.11 0.22 -0.51 4.01 3.67 2gbbB1 GLY 154 HA3 0.21 -0.08 0.26 -0.51 4.01 3.89 2gbbB1 ASP 155 H 0.05 0.02 0.07 -0.55 8.40 7.99 2gbbB1 ASP 155 HA 0.21 0.30 0.77 -0.75 4.63 5.16 2gbbB1 ASP 155 HB2 0.06 -0.07 0.19 -0.04 2.71 2.85 2gbbB1 ASP 155 HB3 0.06 0.17 0.07 -0.04 2.70 2.96 2gbbB1 LYS 156 H -0.16 0.19 0.16 -0.55 8.42 8.05 2gbbB1 LYS 156 HA -1.22 0.14 0.26 -0.75 4.32 2.75 2gbbB1 LYS 156 HB2 -0.59 0.08 0.12 -0.04 1.87 1.44 2gbbB1 LYS 156 HB3 -0.24 -0.03 0.10 -0.04 1.79 1.57 2gbbB1 LYS 156 HG2 -0.26 -0.02 -0.13 -0.04 1.46 1.02 2gbbB1 LYS 156 HG3 -0.69 0.03 0.02 -0.04 1.46 0.78 2gbbB1 LYS 156 HD2 -0.09 -0.01 -0.02 -0.04 1.69 1.52 2gbbB1 LYS 156 HD3 -0.07 -0.00 -0.02 -0.04 1.68 1.55 2gbbB1 LYS 156 HE2 0.09 0.04 0.00 -0.04 2.99 3.08 2gbbB1 LYS 156 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.94 2gbbB1 ALA 157 H -0.06 0.08 -0.06 -0.55 8.40 7.83 2gbbB1 ALA 157 HA -0.07 0.11 0.48 -0.75 4.34 4.11 2gbbB1 ALA 157 HB3 -0.02 0.03 0.06 -0.04 1.41 1.43 2gbbB1 HIS 158 H 0.21 0.08 -0.35 -0.55 8.41 7.80 2gbbB1 HIS 158 HA -0.01 0.08 0.41 -0.75 4.63 4.36 2gbbB1 HIS 158 HB2 0.06 0.00 0.12 -0.04 3.26 3.40 2gbbB1 HIS 158 HB3 0.04 0.08 0.01 -0.04 3.20 3.28 2gbbB1 HIS 158 HD2 0.01 0.06 0.01 -0.04 6.97 7.00 2gbbB1 HIS 158 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 2gbbB1 PHE 159 H 0.21 0.53 -0.06 -0.55 8.34 8.47 2gbbB1 PHE 159 HA -0.03 0.00 0.42 -0.75 4.62 4.26 2gbbB1 PHE 159 HB2 -0.17 0.12 0.05 -0.04 3.15 3.11 2gbbB1 PHE 159 HB3 -0.20 0.04 -0.01 -0.04 3.06 2.85 2gbbB1 PHE 159 HD2 0.04 0.01 -0.07 -0.04 7.28 7.22 2gbbB1 PHE 159 HE2 -0.37 -0.02 -0.11 -0.04 7.38 6.84 2gbbB1 PHE 159 HZ -0.32 0.03 -0.11 -0.04 7.32 6.88 2gbbB1 ILE 160 H 0.00 0.47 -0.33 -0.55 8.25 7.84 2gbbB1 ILE 160 HA -0.01 0.05 0.29 -0.75 4.18 3.76 2gbbB1 ILE 160 HB -0.05 0.05 0.15 -0.04 1.89 2.00 2gbbB1 ILE 160 HG12 -0.07 0.17 0.02 -0.04 1.49 1.57 2gbbB1 ILE 160 HG13 -0.06 -0.11 -0.04 -0.04 1.21 0.96 2gbbB1 ILE 160 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 2gbbB1 ILE 160 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 2gbbB1 ASN 161 H -0.07 0.47 -0.09 -0.55 8.53 8.29 2gbbB1 ASN 161 HA -0.07 0.02 0.44 -0.75 4.76 4.40 2gbbB1 ASN 161 HB2 -0.12 -0.07 0.08 -0.04 2.88 2.73 2gbbB1 ASN 161 HB3 -0.13 0.04 0.11 -0.04 2.79 2.76 2gbbB1 ASN 161 HD21 -0.06 -0.04 -0.10 -0.04 7.03 6.79 2gbbB1 ASN 161 HD22 -0.09 0.02 -0.13 -0.04 7.74 7.50 2gbbB1 THR 162 H -0.08 0.42 -0.38 -0.55 8.28 7.68 2gbbB1 THR 162 HA -0.07 0.02 0.39 -0.75 4.39 3.98 2gbbB1 THR 162 HB -0.18 0.03 0.04 -0.04 4.32 4.16 2gbbB1 THR 162 HG23 -0.12 -0.03 -0.28 -0.04 1.22 0.76 2gbbB1 ILE 163 H -0.17 0.63 -0.06 -0.55 8.25 8.10 2gbbB1 ILE 163 HA -0.12 0.01 0.49 -0.75 4.18 3.80 2gbbB1 ILE 163 HB -0.20 0.06 0.14 -0.04 1.89 1.85 2gbbB1 ILE 163 HG12 -0.26 -0.03 -0.10 -0.04 1.49 1.06 2gbbB1 ILE 163 HG13 -0.37 -0.07 -0.17 -0.04 1.21 0.56 2gbbB1 ILE 163 HG23 -0.08 -0.03 -0.14 -0.04 0.93 0.65 2gbbB1 ILE 163 HD13 -1.02 -0.02 0.00 -0.04 0.88 -0.20 2gbbB1 ARG 164 H -0.06 0.29 0.12 -0.55 8.46 8.26 2gbbB1 ARG 164 HA -0.04 0.06 0.74 -0.75 4.34 4.35 2gbbB1 ARG 164 HB2 -0.04 0.15 -0.25 -0.04 1.90 1.72 2gbbB1 ARG 164 HB3 -0.04 0.09 -0.04 -0.04 1.80 1.77 2gbbB1 ARG 164 HG2 -0.02 -0.06 -0.27 -0.04 1.67 1.28 2gbbB1 ARG 164 HG3 -0.02 -0.06 -0.11 -0.04 1.67 1.44 2gbbB1 ARG 164 HD2 -0.03 0.05 -0.04 -0.04 3.22 3.15 2gbbB1 ARG 164 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.13 2gbbB1 GLN 165 H -0.02 0.32 0.13 -0.55 8.47 8.35 2gbbB1 GLN 165 HA 0.01 0.11 0.73 -0.75 4.36 4.46 2gbbB1 GLN 165 HB2 -0.02 -0.08 -0.11 -0.04 2.15 1.90 2gbbB1 GLN 165 HB3 0.01 0.13 0.00 -0.04 2.02 2.12 2gbbB1 GLN 165 HG2 -0.02 -0.12 -0.50 -0.04 2.40 1.71 2gbbB1 GLN 165 HG3 -0.00 -0.00 -0.20 -0.04 2.39 2.14 2gbbB1 GLN 165 HE21 -0.03 -0.07 -0.02 -0.04 6.97 6.81 2gbbB1 GLN 165 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.55 2gbbB1 HIS 166 H 0.10 0.14 0.12 -0.55 8.41 8.23 2gbbB1 HIS 166 HA -0.08 0.02 0.66 -0.75 4.63 4.48 2gbbB1 HIS 166 HB2 -0.04 0.01 0.15 -0.04 3.26 3.34 2gbbB1 HIS 166 HB3 -0.03 0.04 0.12 -0.04 3.20 3.30 2gbbB1 HIS 166 HD2 -0.24 0.02 -0.06 -0.04 6.97 6.65 2gbbB1 HIS 166 HE1 -0.11 -0.01 0.02 -0.04 7.75 7.61 2gbbB1 ASN 167 H -0.51 0.10 0.17 -0.55 8.53 7.75 2gbbB1 ASN 167 HA -0.45 -0.03 0.28 -0.75 4.76 3.81 2gbbB1 ASN 167 HB2 -0.59 0.27 -0.30 -0.04 2.88 2.22 2gbbB1 ASN 167 HB3 -0.46 0.01 0.24 -0.04 2.79 2.55 2gbbB1 ASN 167 HD21 -1.12 0.03 -0.20 -0.04 7.03 5.69 2gbbB1 ASN 167 HD22 -1.99 0.08 -0.08 -0.04 7.74 5.70 2gbbB1 LEU 168 H -0.14 0.32 -0.23 -0.55 8.37 7.76 2gbbB1 LEU 168 HA -0.07 0.09 0.75 -0.75 4.35 4.36 2gbbB1 LEU 168 HB2 -0.06 0.10 -0.16 -0.04 1.64 1.47 2gbbB1 LEU 168 HB3 -0.05 -0.01 0.01 -0.04 1.64 1.56 2gbbB1 LEU 168 HG -0.03 0.06 -0.12 -0.04 1.64 1.52 2gbbB1 LEU 168 HD13 -0.03 0.00 -0.24 -0.04 0.93 0.63 2gbbB1 LEU 168 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2gbbB1 THR 169 H -0.04 0.08 0.12 -0.55 8.28 7.89 2gbbB1 THR 169 HA -0.04 0.35 1.00 -0.75 4.39 4.93 2gbbB1 THR 169 HB -0.03 -0.11 0.17 -0.04 4.32 4.31 2gbbB1 THR 169 HG23 -0.06 0.05 -0.08 -0.04 1.22 1.09 2gbbB1 SER 170 H -0.02 0.19 0.18 -0.55 8.46 8.27 2gbbB1 SER 170 HA 0.00 0.18 0.42 -0.75 4.49 4.34 2gbbB1 SER 170 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.98 2gbbB1 SER 170 HB3 -0.00 0.04 0.06 -0.04 3.93 3.99 2gbbB1 ALA 171 H -0.00 0.10 -0.06 -0.55 8.40 7.89 2gbbB1 ALA 171 HA 0.02 0.10 0.46 -0.75 4.34 4.17 2gbbB1 ALA 171 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 2gbbB1 ASP 172 H 0.01 0.03 -0.34 -0.55 8.40 7.55 2gbbB1 ASP 172 HA 0.03 0.07 0.39 -0.75 4.63 4.37 2gbbB1 ASP 172 HB2 0.00 0.16 0.14 -0.04 2.71 2.98 2gbbB1 ASP 172 HB3 0.02 0.07 0.04 -0.04 2.70 2.78 2gbbB1 VAL 173 H 0.04 0.39 -0.15 -0.55 8.24 7.96 2gbbB1 VAL 173 HA 0.11 0.07 0.39 -0.75 4.13 3.95 2gbbB1 VAL 173 HB 0.06 -0.01 0.12 -0.04 2.12 2.24 2gbbB1 VAL 173 HG13 0.15 -0.00 -0.12 -0.04 0.97 0.95 2gbbB1 VAL 173 HG23 0.01 0.09 -0.04 -0.04 0.95 0.96 2gbbB1 GLU 174 H 0.07 0.75 -0.01 -0.55 8.60 8.86 2gbbB1 GLU 174 HA 0.16 -0.02 0.50 -0.75 4.29 4.17 2gbbB1 GLU 174 HB2 0.05 0.02 0.16 -0.04 2.09 2.28 2gbbB1 GLU 174 HB3 0.07 -0.04 0.02 -0.04 1.99 2.00 2gbbB1 GLU 174 HG2 0.03 -0.05 0.02 -0.04 2.34 2.30 2gbbB1 GLU 174 HG3 0.04 0.13 0.09 -0.04 2.34 2.56 2gbbB1 ALA 175 H 0.08 0.57 -0.16 -0.55 8.40 8.33 2gbbB1 ALA 175 HA 0.06 0.01 0.50 -0.75 4.34 4.16 2gbbB1 ALA 175 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 2gbbB1 ILE 176 H 0.14 0.41 -0.20 -0.55 8.25 8.05 2gbbB1 ILE 176 HA 0.14 0.06 0.54 -0.75 4.18 4.16 2gbbB1 ILE 176 HB 0.32 0.15 0.13 -0.04 1.89 2.46 2gbbB1 ILE 176 HG12 0.12 -0.06 -0.21 -0.04 1.49 1.30 2gbbB1 ILE 176 HG13 0.11 0.10 0.01 -0.04 1.21 1.38 2gbbB1 ILE 176 HG23 0.34 -0.02 -0.14 -0.04 0.93 1.07 2gbbB1 ILE 176 HD13 0.07 -0.02 -0.05 -0.04 0.88 0.83 2gbbB1 PHE 177 H 0.26 0.49 -0.07 -0.55 8.34 8.46 2gbbB1 PHE 177 HA -0.82 0.02 0.33 -0.75 4.62 3.40 2gbbB1 PHE 177 HB2 -0.24 0.02 0.06 -0.04 3.15 2.95 2gbbB1 PHE 177 HB3 -0.11 0.03 0.16 -0.04 3.06 3.10 2gbbB1 PHE 177 HD2 -1.02 0.01 -0.06 -0.04 7.28 6.17 2gbbB1 PHE 177 HE2 -0.11 0.12 -0.11 -0.04 7.38 7.24 2gbbB1 PHE 177 HZ -0.04 0.01 0.03 -0.04 7.32 7.28 2gbbB1 SER 178 H 0.07 0.65 -0.08 -0.55 8.46 8.55 2gbbB1 SER 178 HA -0.21 0.02 0.34 -0.75 4.49 3.89 2gbbB1 SER 178 HB2 -0.02 -0.04 0.06 -0.04 3.95 3.91 2gbbB1 SER 178 HB3 0.05 0.00 0.11 -0.04 3.93 4.05 2gbbB1 THR 179 H 0.01 0.44 -0.30 -0.55 8.28 7.88 2gbbB1 THR 179 HA -0.03 0.04 0.44 -0.75 4.39 4.09 2gbbB1 THR 179 HB 0.02 -0.10 -0.30 -0.04 4.32 3.90 2gbbB1 THR 179 HG23 0.02 0.05 -0.05 -0.04 1.22 1.20 2gbbB1 PHE 180 H 0.07 0.56 -0.16 -0.55 8.34 8.26 2gbbB1 PHE 180 HA -0.04 -0.02 0.41 -0.75 4.62 4.22 2gbbB1 PHE 180 HB2 0.04 -0.00 0.12 -0.04 3.15 3.27 2gbbB1 PHE 180 HB3 -0.35 0.15 0.22 -0.04 3.06 3.04 2gbbB1 PHE 180 HD2 -0.12 0.02 -0.03 -0.04 7.28 7.11 2gbbB1 PHE 180 HE2 0.06 0.02 -0.03 -0.04 7.38 7.39 2gbbB1 PHE 180 HZ 0.09 -0.06 -0.03 -0.04 7.32 7.28 2gbbB1 ASN 181 H -0.25 0.42 -0.17 -0.55 8.53 7.98 2gbbB1 ASN 181 HA -0.35 0.08 0.42 -0.75 4.76 4.15 2gbbB1 ASN 181 HB2 -0.36 0.06 0.10 -0.04 2.88 2.64 2gbbB1 ASN 181 HB3 -0.23 -0.05 0.13 -0.04 2.79 2.60 2gbbB1 ASN 181 HD21 -1.65 -0.04 0.01 -0.04 7.03 5.30 2gbbB1 ASN 181 HD22 -1.28 -0.03 -0.04 -0.04 7.74 6.34 2gbbB1 GLN 182 H -0.16 0.40 -0.62 -0.55 8.47 7.55 2gbbB1 GLN 182 HA -0.11 0.10 0.79 -0.75 4.36 4.38 2gbbB1 GLN 182 HB2 -0.07 0.13 0.10 -0.04 2.15 2.27 2gbbB1 GLN 182 HB3 -0.06 -0.11 0.15 -0.04 2.02 1.95 2gbbB1 GLN 182 HG2 -0.06 -0.08 -0.00 -0.04 2.40 2.21 2gbbB1 GLN 182 HG3 -0.10 0.01 -0.20 -0.04 2.39 2.06 2gbbB1 GLN 182 HE21 -0.03 -0.10 -0.05 -0.04 6.97 6.75 2gbbB1 GLN 182 HE22 -0.05 -0.04 -0.03 -0.04 7.69 7.54 2gbbB1 VAL 183 H -0.21 0.36 -0.07 -0.55 8.24 7.77 2gbbB1 VAL 183 HA -0.09 0.03 0.60 -0.75 4.13 3.92 2gbbB1 VAL 183 HB -0.29 0.06 0.10 -0.04 2.12 1.95 2gbbB1 VAL 183 HG13 -0.08 -0.04 -0.19 -0.04 0.97 0.62 2gbbB1 VAL 183 HG23 -0.10 0.04 0.09 -0.04 0.95 0.93 2gbbB1 LYS 184 H -0.07 0.18 0.19 -0.55 8.42 8.17 2gbbB1 LYS 184 HA -0.08 0.18 0.89 -0.75 4.32 4.56 2gbbB1 LYS 184 HB2 -0.04 -0.12 0.07 -0.04 1.87 1.73 2gbbB1 LYS 184 HB3 -0.04 0.07 0.06 -0.04 1.79 1.83 2gbbB1 LYS 184 HG2 -0.07 0.17 -0.59 -0.04 1.46 0.93 2gbbB1 LYS 184 HG3 -0.05 -0.09 -0.04 -0.04 1.46 1.24 2gbbB1 LYS 184 HD2 -0.05 -0.07 -0.02 -0.04 1.69 1.51 2gbbB1 LYS 184 HD3 -0.05 -0.06 0.04 -0.04 1.68 1.57 2gbbB1 LYS 184 HE2 -0.07 -0.10 0.06 -0.04 2.99 2.84 2gbbB1 LYS 184 HE3 -0.09 0.26 0.15 -0.04 2.99 3.27 2gbbB1 LEU 185 H -0.05 0.16 0.15 -0.55 8.37 8.09 2gbbB1 LEU 185 HA -0.03 0.12 0.79 -0.75 4.35 4.48 2gbbB1 LEU 185 HB2 -0.03 -0.07 0.13 -0.04 1.64 1.63 2gbbB1 LEU 185 HB3 -0.02 0.10 0.15 -0.04 1.64 1.83 2gbbB1 LEU 185 HG -0.04 -0.08 0.02 -0.04 1.64 1.50 2gbbB1 LEU 185 HD13 -0.02 0.00 -0.13 -0.04 0.93 0.74 2gbbB1 LEU 185 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.81 2gbbB1 LYS 186 H -0.02 0.71 -0.03 -0.55 8.42 8.52 2gbbB1 LYS 186 HA -0.01 0.07 -0.08 -0.75 4.32 3.54 2gbbB1 LYS 186 HB2 -0.02 0.15 0.36 -0.04 1.87 2.33 2gbbB1 LYS 186 HB3 -0.01 -0.06 0.08 -0.04 1.79 1.75 2gbbB1 LYS 186 HG2 -0.02 0.13 0.01 -0.04 1.46 1.55 2gbbB1 LYS 186 HG3 -0.01 -0.07 0.03 -0.04 1.46 1.37 2gbbB1 LYS 186 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2gbbB1 LYS 186 HD3 -0.01 0.02 -0.13 -0.04 1.68 1.51 2gbbB1 LYS 186 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2gbbB1 LYS 186 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90