============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 8 1.040 27.527 151.630 22.323 -99.200 -91.000 TRP6 8 1.020 25.583 152.535 21.326 -99.200 -91.000 PHE 9 1.000 26.306 150.779 29.696 -99.200 -91.000 PHE 16 1.000 25.786 156.253 27.434 -99.200 -91.000 TYR 21 0.840 15.479 155.742 22.863 -99.200 -91.000 PHE 25 1.000 10.675 147.412 15.283 -99.200 -91.000 PHE 39 1.000 4.995 140.136 22.343 -99.200 -91.000 PHE 48 1.000 14.966 141.196 28.702 -99.200 -91.000 TRP 54 1.040 19.095 137.377 21.394 -99.200 -91.000 TRP6 54 1.020 18.178 138.615 23.197 -99.200 -91.000 TYR 61 0.840 14.965 145.263 13.228 -99.200 -91.000 PHE 62 1.000 19.054 148.917 17.585 -99.200 -91.000 HIS 64 0.900 27.301 151.374 17.923 -99.200 -91.000 TYR 73 0.840 27.039 146.925 21.714 -99.200 -91.000 PHE 74 1.000 24.078 145.479 29.495 -99.200 -91.000 PHE 77 1.000 13.061 143.618 24.201 -99.200 -91.000 TYR 79 0.840 3.091 150.156 22.958 -99.200 -91.000 TRP 84 1.040 7.666 156.511 21.968 -99.200 -91.000 TRP6 84 1.020 9.702 155.972 23.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5uB1 GLY 1 HA2 -0.41 -0.08 0.13 -0.51 4.01 3.14 2b5uB1 GLY 1 HA3 0.07 -0.29 0.27 -0.51 4.01 3.54 2b5uB1 LEU 2 H 0.28 0.30 0.15 -0.55 8.37 8.56 2b5uB1 LEU 2 HA 0.41 0.31 0.80 -0.75 4.35 5.12 2b5uB1 LEU 2 HB2 0.32 -0.02 -0.06 -0.04 1.64 1.84 2b5uB1 LEU 2 HB3 0.25 -0.03 -0.00 -0.04 1.64 1.82 2b5uB1 LEU 2 HG 0.14 -0.04 -0.43 -0.04 1.64 1.28 2b5uB1 LEU 2 HD13 0.28 0.03 -0.14 -0.04 0.93 1.06 2b5uB1 LEU 2 HD23 -0.12 0.02 -0.11 -0.04 0.89 0.64 2b5uB1 LYS 3 H 0.44 0.77 0.42 -0.55 8.42 9.50 2b5uB1 LYS 3 HA 0.31 0.27 0.97 -0.75 4.32 5.11 2b5uB1 LYS 3 HB2 0.47 -0.02 0.05 -0.04 1.87 2.33 2b5uB1 LYS 3 HB3 0.26 -0.03 -0.09 -0.04 1.79 1.88 2b5uB1 LYS 3 HG2 -0.11 0.24 -0.31 -0.04 1.46 1.24 2b5uB1 LYS 3 HG3 -0.20 -0.02 -0.34 -0.04 1.46 0.86 2b5uB1 LYS 3 HD2 -2.14 -0.07 -0.08 -0.04 1.69 -0.64 2b5uB1 LYS 3 HD3 -0.51 0.01 -0.08 -0.04 1.68 1.07 2b5uB1 LYS 3 HE2 -0.86 0.02 -0.03 -0.04 2.99 2.08 2b5uB1 LYS 3 HE3 -0.44 -0.02 -0.10 -0.04 2.99 2.39 2b5uB1 LEU 4 H 0.31 0.23 0.18 -0.55 8.37 8.54 2b5uB1 LEU 4 HA 0.24 0.23 0.88 -0.75 4.35 4.93 2b5uB1 LEU 4 HB2 0.29 -0.02 0.24 -0.04 1.64 2.10 2b5uB1 LEU 4 HB3 0.64 0.01 0.01 -0.04 1.64 2.27 2b5uB1 LEU 4 HG 0.26 0.03 -0.05 -0.04 1.64 1.85 2b5uB1 LEU 4 HD13 0.13 0.01 -0.15 -0.04 0.93 0.88 2b5uB1 LEU 4 HD23 0.11 0.01 -0.02 -0.04 0.89 0.95 2b5uB1 ASP 5 H 0.15 0.59 0.37 -0.55 8.40 8.97 2b5uB1 ASP 5 HA -0.19 0.15 0.77 -0.75 4.63 4.60 2b5uB1 ASP 5 HB2 0.23 0.02 0.06 -0.04 2.71 2.97 2b5uB1 ASP 5 HB3 0.08 -0.10 0.26 -0.04 2.70 2.89 2b5uB1 LEU 6 H -0.00 0.74 0.40 -0.55 8.37 8.96 2b5uB1 LEU 6 HA 0.08 0.31 1.15 -0.75 4.35 5.13 2b5uB1 LEU 6 HB2 -0.61 -0.01 0.00 -0.04 1.64 0.98 2b5uB1 LEU 6 HB3 -0.28 -0.04 0.17 -0.04 1.64 1.45 2b5uB1 LEU 6 HG 0.27 0.00 -0.25 -0.04 1.64 1.63 2b5uB1 LEU 6 HD13 0.04 0.07 -0.07 -0.04 0.93 0.93 2b5uB1 LEU 6 HD23 -0.63 -0.03 -0.15 -0.04 0.89 0.04 2b5uB1 THR 7 H 0.25 0.71 0.44 -0.55 8.28 9.13 2b5uB1 THR 7 HA -0.10 0.26 1.13 -0.75 4.39 4.93 2b5uB1 THR 7 HB -0.16 0.02 0.10 -0.04 4.32 4.24 2b5uB1 THR 7 HG23 0.01 -0.01 -0.21 -0.04 1.22 0.97 2b5uB1 TRP 8 H -0.94 0.56 0.36 -0.55 7.97 7.41 2b5uB1 TRP 8 HA -0.25 0.32 0.98 -0.75 4.62 4.91 2b5uB1 TRP 8 HB2 -1.14 0.03 -0.05 -0.04 3.23 2.03 2b5uB1 TRP 8 HB3 -1.20 -0.01 -0.19 -0.04 3.23 1.79 2b5uB1 TRP 8 HD1 -0.37 0.01 -0.27 -0.04 7.22 6.54 2b5uB1 TRP 8 HE1 -0.38 0.08 -0.24 -0.04 10.20 9.62 2b5uB1 TRP 8 HE3 -0.20 -0.09 -0.57 -0.04 7.59 6.69 2b5uB1 TRP 8 HZ2 -0.52 0.06 -0.12 -0.04 7.44 6.82 2b5uB1 TRP 8 HZ3 -0.19 0.05 -0.28 -0.04 7.13 6.67 2b5uB1 TRP 8 HH2 -0.21 0.07 -0.30 -0.04 7.19 6.71 2b5uB1 PHE 9 H 0.23 0.62 0.34 -0.55 8.34 8.98 2b5uB1 PHE 9 HA -0.13 0.14 0.91 -0.75 4.62 4.79 2b5uB1 PHE 9 HB2 0.08 -0.00 -0.16 -0.04 3.15 3.02 2b5uB1 PHE 9 HB3 0.01 0.08 -0.44 -0.04 3.06 2.66 2b5uB1 PHE 9 HD2 0.17 0.06 -0.27 -0.04 7.28 7.20 2b5uB1 PHE 9 HE2 0.07 -0.00 -0.15 -0.04 7.38 7.25 2b5uB1 PHE 9 HZ -0.05 -0.00 -0.11 -0.04 7.32 7.12 2b5uB1 ASP 10 H 0.11 0.51 0.14 -0.55 8.40 8.61 2b5uB1 ASP 10 HA 0.08 0.19 0.63 -0.75 4.63 4.78 2b5uB1 ASP 10 HB2 0.04 0.13 0.13 -0.04 2.71 2.98 2b5uB1 ASP 10 HB3 0.06 -0.22 0.17 -0.04 2.70 2.67 2b5uB1 LYS 11 H 0.08 0.55 0.30 -0.55 8.42 8.79 2b5uB1 LYS 11 HA 0.08 0.07 0.24 -0.75 4.32 3.96 2b5uB1 LYS 11 HB2 0.05 -0.03 0.04 -0.04 1.87 1.89 2b5uB1 LYS 11 HB3 0.05 0.02 -0.05 -0.04 1.79 1.76 2b5uB1 LYS 11 HG2 0.09 -0.04 -0.41 -0.04 1.46 1.05 2b5uB1 LYS 11 HG3 0.08 0.17 -0.83 -0.04 1.46 0.83 2b5uB1 LYS 11 HD2 0.07 0.03 -0.61 -0.04 1.69 1.13 2b5uB1 LYS 11 HD3 0.05 0.05 -0.14 -0.04 1.68 1.60 2b5uB1 LYS 11 HE2 0.04 -0.08 -0.07 -0.04 2.99 2.85 2b5uB1 LYS 11 HE3 0.05 -0.02 -0.10 -0.04 2.99 2.88 2b5uB1 SER 12 H 0.05 0.03 -0.11 -0.55 8.46 7.88 2b5uB1 SER 12 HA 0.03 0.20 0.62 -0.75 4.49 4.58 2b5uB1 SER 12 HB2 0.02 0.05 0.01 -0.04 3.95 3.99 2b5uB1 SER 12 HB3 0.03 0.03 0.07 -0.04 3.93 4.02 2b5uB1 THR 13 H 0.04 -0.01 -0.02 -0.55 8.28 7.74 2b5uB1 THR 13 HA 0.02 0.18 0.48 -0.75 4.39 4.32 2b5uB1 THR 13 HB 0.03 0.06 0.11 -0.04 4.32 4.48 2b5uB1 THR 13 HG23 0.03 0.00 0.05 -0.04 1.22 1.26 2b5uB1 GLU 14 H 0.06 0.39 -0.33 -0.55 8.60 8.17 2b5uB1 GLU 14 HA 0.07 0.14 0.19 -0.75 4.29 3.93 2b5uB1 GLU 14 HB2 -0.00 0.20 -0.16 -0.04 2.09 2.09 2b5uB1 GLU 14 HB3 -0.05 -0.09 0.16 -0.04 1.99 1.97 2b5uB1 GLU 14 HG2 0.01 0.02 -0.06 -0.04 2.34 2.27 2b5uB1 GLU 14 HG3 0.01 0.13 -0.24 -0.04 2.34 2.20 2b5uB1 ASP 15 H 0.08 -0.09 -0.45 -0.55 8.40 7.39 2b5uB1 ASP 15 HA 0.14 0.16 0.64 -0.75 4.63 4.80 2b5uB1 ASP 15 HB2 0.05 -0.08 -0.00 -0.04 2.71 2.63 2b5uB1 ASP 15 HB3 0.07 0.07 0.03 -0.04 2.70 2.82 2b5uB1 PHE 16 H 0.29 0.13 0.16 -0.55 8.34 8.37 2b5uB1 PHE 16 HA -0.30 0.07 0.48 -0.75 4.62 4.12 2b5uB1 PHE 16 HB2 0.03 0.03 0.12 -0.04 3.15 3.30 2b5uB1 PHE 16 HB3 -0.08 -0.01 0.15 -0.04 3.06 3.08 2b5uB1 PHE 16 HD2 -0.51 0.01 -0.06 -0.04 7.28 6.68 2b5uB1 PHE 16 HE2 -0.40 0.05 -0.12 -0.04 7.38 6.86 2b5uB1 PHE 16 HZ -0.39 -0.02 -0.22 -0.04 7.32 6.66 2b5uB1 LYS 17 H -1.15 0.54 0.51 -0.55 8.42 7.77 2b5uB1 LYS 17 HA -0.47 0.20 0.98 -0.75 4.32 4.27 2b5uB1 LYS 17 HB2 -0.40 0.03 -0.09 -0.04 1.87 1.36 2b5uB1 LYS 17 HB3 -0.15 -0.03 0.04 -0.04 1.79 1.61 2b5uB1 LYS 17 HG2 -0.10 0.05 -0.12 -0.04 1.46 1.25 2b5uB1 LYS 17 HG3 -0.12 0.08 -0.08 -0.04 1.46 1.30 2b5uB1 LYS 17 HD2 0.03 -0.09 -0.03 -0.04 1.69 1.56 2b5uB1 LYS 17 HD3 0.07 -0.00 -0.27 -0.04 1.68 1.44 2b5uB1 LYS 17 HE2 0.12 0.02 -0.07 -0.04 2.99 3.01 2b5uB1 LYS 17 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2b5uB1 GLY 18 H -2.48 0.21 0.30 -0.55 8.43 5.90 2b5uB1 GLY 18 HA2 -1.22 0.06 0.35 -0.51 4.01 2.69 2b5uB1 GLY 18 HA3 -1.89 0.11 0.49 -0.51 4.01 2.21 2b5uB1 GLU 19 H -0.60 0.30 0.22 -0.55 8.60 7.98 2b5uB1 GLU 19 HA -0.36 0.33 0.91 -0.75 4.29 4.41 2b5uB1 GLU 19 HB2 0.01 -0.01 -0.05 -0.04 2.09 2.00 2b5uB1 GLU 19 HB3 0.01 -0.05 0.03 -0.04 1.99 1.93 2b5uB1 GLU 19 HG2 -0.16 -0.03 -0.23 -0.04 2.34 1.88 2b5uB1 GLU 19 HG3 -0.15 0.14 -0.02 -0.04 2.34 2.26 2b5uB1 GLU 20 H 0.13 0.70 0.37 -0.55 8.60 9.26 2b5uB1 GLU 20 HA 0.20 0.12 0.79 -0.75 4.29 4.66 2b5uB1 GLU 20 HB2 0.42 -0.02 -0.15 -0.04 2.09 2.30 2b5uB1 GLU 20 HB3 0.27 -0.02 0.02 -0.04 1.99 2.21 2b5uB1 GLU 20 HG2 0.36 0.20 -0.05 -0.04 2.34 2.81 2b5uB1 GLU 20 HG3 0.26 0.03 0.15 -0.04 2.34 2.73 2b5uB1 TYR 21 H 0.33 0.17 0.21 -0.55 8.29 8.44 2b5uB1 TYR 21 HA 0.26 0.26 1.12 -0.75 4.56 5.44 2b5uB1 TYR 21 HB2 0.02 -0.06 0.16 -0.04 3.06 3.14 2b5uB1 TYR 21 HB3 -0.05 0.19 0.03 -0.04 2.98 3.11 2b5uB1 TYR 21 HD2 0.09 0.01 -0.09 -0.04 7.15 7.12 2b5uB1 TYR 21 HE2 0.25 -0.01 -0.07 -0.04 6.85 6.97 2b5uB1 SER 22 H 0.39 0.45 0.35 -0.55 8.46 9.10 2b5uB1 SER 22 HA -0.02 0.18 0.64 -0.75 4.49 4.53 2b5uB1 SER 22 HB2 -0.09 -0.02 0.27 -0.04 3.95 4.07 2b5uB1 SER 22 HB3 -0.29 -0.00 0.21 -0.04 3.93 3.80 2b5uB1 LYS 23 H -0.15 0.10 0.22 -0.55 8.42 8.04 2b5uB1 LYS 23 HA -0.15 0.06 0.42 -0.75 4.32 3.90 2b5uB1 LYS 23 HB2 -0.22 -0.02 0.16 -0.04 1.87 1.75 2b5uB1 LYS 23 HB3 -0.18 0.01 0.16 -0.04 1.79 1.74 2b5uB1 LYS 23 HG2 -0.59 -0.06 0.02 -0.04 1.46 0.79 2b5uB1 LYS 23 HG3 -0.76 0.08 -0.52 -0.04 1.46 0.22 2b5uB1 LYS 23 HD2 -0.29 0.01 0.00 -0.04 1.69 1.37 2b5uB1 LYS 23 HD3 -0.23 0.00 0.02 -0.04 1.68 1.43 2b5uB1 LYS 23 HE2 -0.81 -0.02 -0.04 -0.04 2.99 2.08 2b5uB1 LYS 23 HE3 -0.72 0.02 -0.06 -0.04 2.99 2.20 2b5uB1 ASP 24 H -0.20 0.08 0.18 -0.55 8.40 7.90 2b5uB1 ASP 24 HA -0.04 0.29 0.59 -0.75 4.63 4.72 2b5uB1 ASP 24 HB2 -0.23 0.03 0.09 -0.04 2.71 2.56 2b5uB1 ASP 24 HB3 -0.12 -0.08 0.13 -0.04 2.70 2.60 2b5uB1 PHE 25 H 0.29 0.83 0.32 -0.55 8.34 9.23 2b5uB1 PHE 25 HA -0.04 0.14 0.72 -0.75 4.62 4.69 2b5uB1 PHE 25 HB2 0.01 0.03 0.09 -0.04 3.15 3.24 2b5uB1 PHE 25 HB3 -0.03 0.02 0.23 -0.04 3.06 3.24 2b5uB1 PHE 25 HD2 -0.08 0.12 0.05 -0.04 7.28 7.32 2b5uB1 PHE 25 HE2 -0.36 -0.03 0.01 -0.04 7.38 6.95 2b5uB1 PHE 25 HZ -1.37 0.02 0.00 -0.04 7.32 5.94 2b5uB1 GLY 26 H 0.10 0.14 -0.20 -0.55 8.43 7.92 2b5uB1 GLY 26 HA2 0.10 0.14 0.33 -0.51 4.01 4.06 2b5uB1 GLY 26 HA3 0.08 0.04 0.44 -0.51 4.01 4.07 2b5uB1 ASP 27 H 0.09 0.16 0.20 -0.55 8.40 8.31 2b5uB1 ASP 27 HA 0.14 0.21 0.79 -0.75 4.63 5.02 2b5uB1 ASP 27 HB2 0.05 0.00 0.12 -0.04 2.71 2.84 2b5uB1 ASP 27 HB3 -0.00 -0.00 0.20 -0.04 2.70 2.85 2b5uB1 ASP 28 H 0.11 0.58 -0.27 -0.55 8.40 8.28 2b5uB1 ASP 28 HA 0.02 0.09 0.80 -0.75 4.63 4.79 2b5uB1 ASP 28 HB2 0.07 -0.01 0.11 -0.04 2.71 2.84 2b5uB1 ASP 28 HB3 0.15 0.29 0.29 -0.04 2.70 3.39 2b5uB1 GLY 29 H -0.05 0.29 0.06 -0.55 8.43 8.18 2b5uB1 GLY 29 HA2 -0.14 0.22 0.73 -0.51 4.01 4.31 2b5uB1 GLY 29 HA3 -0.15 0.09 0.29 -0.51 4.01 3.73 2b5uB1 SER 30 H -0.01 0.18 -0.35 -0.55 8.46 7.73 2b5uB1 SER 30 HA 0.01 0.08 0.35 -0.75 4.49 4.17 2b5uB1 SER 30 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 2b5uB1 SER 30 HB3 0.01 0.01 0.07 -0.04 3.93 3.99 2b5uB1 VAL 31 H -0.25 0.15 -0.40 -0.55 8.24 7.19 2b5uB1 VAL 31 HA -0.17 0.11 0.34 -0.75 4.13 3.66 2b5uB1 VAL 31 HB -0.42 0.02 -0.11 -0.04 2.12 1.56 2b5uB1 VAL 31 HG13 -0.26 0.02 -0.03 -0.04 0.97 0.67 2b5uB1 VAL 31 HG23 -1.04 0.01 0.01 -0.04 0.95 -0.12 2b5uB1 MET 32 H -0.19 0.37 -0.27 -0.55 8.47 7.83 2b5uB1 MET 32 HA -0.50 0.08 0.48 -0.75 4.52 3.83 2b5uB1 MET 32 HB2 -0.05 0.09 0.06 -0.04 2.15 2.21 2b5uB1 MET 32 HB3 -0.48 0.27 0.02 -0.04 2.03 1.79 2b5uB1 MET 32 HG2 -1.46 0.00 -0.06 -0.04 2.63 1.07 2b5uB1 MET 32 HG3 -0.37 -0.10 -0.03 -0.04 2.56 2.02 2b5uB1 MET 32 HE3 -0.06 -0.03 -0.07 -0.04 2.10 1.91 2b5uB1 GLU 33 H -0.19 0.23 -0.34 -0.55 8.60 7.76 2b5uB1 GLU 33 HA -0.27 0.06 0.41 -0.75 4.29 3.73 2b5uB1 GLU 33 HB2 -0.12 0.20 0.17 -0.04 2.09 2.30 2b5uB1 GLU 33 HB3 -0.14 -0.01 0.00 -0.04 1.99 1.80 2b5uB1 GLU 33 HG2 -0.34 -0.01 -0.03 -0.04 2.34 1.93 2b5uB1 GLU 33 HG3 -0.28 0.02 -0.03 -0.04 2.34 2.01 2b5uB1 SER 34 H -0.16 0.37 -0.17 -0.55 8.46 7.95 2b5uB1 SER 34 HA -0.09 0.05 0.45 -0.75 4.49 4.16 2b5uB1 SER 34 HB2 -0.12 0.14 0.07 -0.04 3.95 3.99 2b5uB1 SER 34 HB3 -0.07 -0.02 0.06 -0.04 3.93 3.86 2b5uB1 LEU 35 H -0.32 0.19 -0.50 -0.55 8.37 7.20 2b5uB1 LEU 35 HA -0.57 0.09 0.57 -0.75 4.35 3.69 2b5uB1 LEU 35 HB2 -0.66 0.04 0.06 -0.04 1.64 1.05 2b5uB1 LEU 35 HB3 -1.75 -0.05 0.04 -0.04 1.64 -0.16 2b5uB1 LEU 35 HG -0.47 0.23 0.01 -0.04 1.64 1.37 2b5uB1 LEU 35 HD13 -0.53 -0.03 -0.10 -0.04 0.93 0.23 2b5uB1 LEU 35 HD23 -1.12 -0.00 -0.10 -0.04 0.89 -0.38 2b5uB1 GLY 36 H -0.19 0.16 -0.50 -0.55 8.43 7.35 2b5uB1 GLY 36 HA2 -0.09 0.01 0.24 -0.51 4.01 3.67 2b5uB1 GLY 36 HA3 0.03 0.04 0.47 -0.51 4.01 4.04 2b5uB1 VAL 37 H -0.27 0.51 -0.08 -0.55 8.24 7.86 2b5uB1 VAL 37 HA -0.06 0.20 0.84 -0.75 4.13 4.36 2b5uB1 VAL 37 HB -0.57 -0.10 0.08 -0.04 2.12 1.50 2b5uB1 VAL 37 HG13 -0.36 0.06 -0.14 -0.04 0.97 0.49 2b5uB1 VAL 37 HG23 -0.14 -0.02 -0.16 -0.04 0.95 0.59 2b5uB1 PRO 38 HA -0.30 -0.04 0.32 -0.51 4.44 3.91 2b5uB1 PRO 38 HB2 -0.00 0.12 -0.07 -0.04 2.28 2.28 2b5uB1 PRO 38 HB3 -0.07 -0.06 0.07 -0.04 2.02 1.91 2b5uB1 PRO 38 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 2b5uB1 PRO 38 HG3 -0.06 0.03 0.03 -0.04 2.03 1.99 2b5uB1 PRO 38 HD2 0.02 0.10 0.16 -0.04 3.68 3.92 2b5uB1 PRO 38 HD3 -0.02 0.45 0.30 -0.04 3.65 4.34 2b5uB1 PHE 39 H -0.26 0.06 0.13 -0.55 8.34 7.71 2b5uB1 PHE 39 HA -0.12 0.15 0.41 -0.75 4.62 4.31 2b5uB1 PHE 39 HB2 -0.06 -0.05 0.10 -0.04 3.15 3.10 2b5uB1 PHE 39 HB3 -0.07 -0.01 -0.00 -0.04 3.06 2.94 2b5uB1 PHE 39 HD2 -0.13 0.04 -0.03 -0.04 7.28 7.12 2b5uB1 PHE 39 HE2 -0.15 0.04 0.01 -0.04 7.38 7.24 2b5uB1 PHE 39 HZ -0.11 -0.10 -0.18 -0.04 7.32 6.88 2b5uB1 LYS 40 H 0.09 -0.00 -0.07 -0.55 8.42 7.88 2b5uB1 LYS 40 HA 0.08 -0.04 0.34 -0.75 4.32 3.95 2b5uB1 LYS 40 HB2 0.05 -0.03 0.09 -0.04 1.87 1.94 2b5uB1 LYS 40 HB3 0.05 0.04 0.04 -0.04 1.79 1.87 2b5uB1 LYS 40 HG2 0.05 0.08 -0.26 -0.04 1.46 1.28 2b5uB1 LYS 40 HG3 0.04 -0.03 0.01 -0.04 1.46 1.44 2b5uB1 LYS 40 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 2b5uB1 LYS 40 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 2b5uB1 LYS 40 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 2b5uB1 LYS 40 HE3 0.03 0.03 -0.05 -0.04 2.99 2.96 2b5uB1 ASP 41 H 0.07 0.07 0.20 -0.55 8.40 8.19 2b5uB1 ASP 41 HA 0.08 0.01 0.36 -0.75 4.63 4.32 2b5uB1 ASP 41 HB2 0.09 0.18 -0.11 -0.04 2.71 2.82 2b5uB1 ASP 41 HB3 0.08 0.02 0.22 -0.04 2.70 2.99 2b5uB1 ASN 42 H 0.15 0.30 -0.20 -0.55 8.53 8.22 2b5uB1 ASN 42 HA 0.33 0.34 0.94 -0.75 4.76 5.62 2b5uB1 ASN 42 HB2 0.14 0.18 -0.11 -0.04 2.88 3.05 2b5uB1 ASN 42 HB3 0.32 -0.13 0.03 -0.04 2.79 2.96 2b5uB1 ASN 42 HD21 0.17 -0.15 -0.10 -0.04 7.03 6.91 2b5uB1 ASN 42 HD22 0.07 0.59 -0.16 -0.04 7.74 8.19 2b5uB1 VAL 43 H 0.14 0.04 0.10 -0.55 8.24 7.97 2b5uB1 VAL 43 HA 0.26 0.22 0.79 -0.75 4.13 4.65 2b5uB1 VAL 43 HB 0.04 -0.05 0.13 -0.04 2.12 2.20 2b5uB1 VAL 43 HG13 0.07 -0.00 -0.12 -0.04 0.97 0.88 2b5uB1 VAL 43 HG23 0.01 0.03 0.01 -0.04 0.95 0.96 2b5uB1 ASN 44 H 0.23 0.72 0.33 -0.55 8.53 9.26 2b5uB1 ASN 44 HA 0.13 -0.05 0.33 -0.75 4.76 4.41 2b5uB1 ASN 44 HB2 0.08 0.23 0.03 -0.04 2.88 3.18 2b5uB1 ASN 44 HB3 0.06 -0.03 0.28 -0.04 2.79 3.06 2b5uB1 ASN 44 HD21 0.09 0.56 0.22 -0.04 7.03 7.86 2b5uB1 ASN 44 HD22 0.08 -0.01 0.02 -0.04 7.74 7.79 2b5uB1 ASN 45 H 0.21 0.21 -0.50 -0.55 8.53 7.91 2b5uB1 ASN 45 HA 0.09 0.05 0.45 -0.75 4.76 4.59 2b5uB1 ASN 45 HB2 0.10 0.13 -0.54 -0.04 2.88 2.53 2b5uB1 ASN 45 HB3 0.16 0.04 -0.37 -0.04 2.79 2.58 2b5uB1 ASN 45 HD21 0.06 -0.10 0.03 -0.04 7.03 6.98 2b5uB1 ASN 45 HD22 0.11 0.50 0.09 -0.04 7.74 8.39 2b5uB1 GLY 46 H 0.10 0.04 -0.05 -0.55 8.43 7.98 2b5uB1 GLY 46 HA2 0.01 -0.05 0.34 -0.51 4.01 3.80 2b5uB1 GLY 46 HA3 -0.01 0.33 0.91 -0.51 4.01 4.73 2b5uB1 CYS 47 H -0.05 0.19 0.18 -0.55 8.50 8.27 2b5uB1 CYS 47 HA 0.20 0.23 0.80 -0.75 4.58 5.06 2b5uB1 CYS 47 HB2 0.05 -0.02 0.04 -0.04 2.97 3.00 2b5uB1 CYS 47 HB3 0.25 -0.01 -0.11 -0.04 2.97 3.06 2b5uB1 PHE 48 H 0.47 0.66 0.35 -0.55 8.34 9.26 2b5uB1 PHE 48 HA 0.20 0.16 1.01 -0.75 4.62 5.24 2b5uB1 PHE 48 HB2 0.41 0.02 0.11 -0.04 3.15 3.64 2b5uB1 PHE 48 HB3 0.36 0.05 0.04 -0.04 3.06 3.47 2b5uB1 PHE 48 HD2 0.23 0.03 -0.02 -0.04 7.28 7.47 2b5uB1 PHE 48 HE2 0.28 0.06 -0.06 -0.04 7.38 7.62 2b5uB1 PHE 48 HZ 0.23 0.08 -0.01 -0.04 7.32 7.58 2b5uB1 ASP 49 H 0.14 0.13 0.18 -0.55 8.40 8.31 2b5uB1 ASP 49 HA -0.38 0.18 0.59 -0.75 4.63 4.27 2b5uB1 ASP 49 HB2 -0.11 -0.04 0.11 -0.04 2.71 2.63 2b5uB1 ASP 49 HB3 -0.20 0.02 -0.01 -0.04 2.70 2.48 2b5uB1 VAL 50 H -0.19 0.63 0.23 -0.55 8.24 8.36 2b5uB1 VAL 50 HA 0.21 0.11 0.59 -0.75 4.13 4.29 2b5uB1 VAL 50 HB 0.08 -0.08 0.12 -0.04 2.12 2.20 2b5uB1 VAL 50 HG13 0.10 -0.00 -0.16 -0.04 0.97 0.87 2b5uB1 VAL 50 HG23 0.22 0.02 -0.28 -0.04 0.95 0.87 2b5uB1 ILE 51 H -0.60 0.30 0.08 -0.55 8.25 7.49 2b5uB1 ILE 51 HA -0.19 0.09 0.45 -0.75 4.18 3.78 2b5uB1 ILE 51 HB -0.28 -0.09 0.10 -0.04 1.89 1.58 2b5uB1 ILE 51 HG12 -1.65 0.09 0.12 -0.04 1.49 0.00 2b5uB1 ILE 51 HG13 -0.68 -0.23 -0.16 -0.04 1.21 0.10 2b5uB1 ILE 51 HG23 -0.36 0.05 0.01 -0.04 0.93 0.60 2b5uB1 ILE 51 HD13 -0.77 0.04 0.00 -0.04 0.88 0.12 2b5uB1 ALA 52 H -0.09 0.16 0.17 -0.55 8.40 8.09 2b5uB1 ALA 52 HA -0.02 0.09 0.37 -0.75 4.34 4.02 2b5uB1 ALA 52 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 2b5uB1 GLU 53 H -0.03 0.10 -0.08 -0.55 8.60 8.04 2b5uB1 GLU 53 HA 0.06 0.08 0.33 -0.75 4.29 4.01 2b5uB1 GLU 53 HB2 0.13 0.07 0.06 -0.04 2.09 2.31 2b5uB1 GLU 53 HB3 0.04 -0.01 0.09 -0.04 1.99 2.08 2b5uB1 GLU 53 HG2 -0.00 0.00 -0.11 -0.04 2.34 2.20 2b5uB1 GLU 53 HG3 0.08 0.08 -0.03 -0.04 2.34 2.43 2b5uB1 TRP 54 H 0.19 0.28 -0.68 -0.55 7.97 7.22 2b5uB1 TRP 54 HA 0.02 0.15 0.53 -0.75 4.62 4.56 2b5uB1 TRP 54 HB2 0.02 0.21 0.01 -0.04 3.23 3.43 2b5uB1 TRP 54 HB3 0.05 -0.04 -0.07 -0.04 3.23 3.13 2b5uB1 TRP 54 HD1 0.02 -0.04 -0.26 -0.04 7.22 6.90 2b5uB1 TRP 54 HE1 0.02 0.15 0.03 -0.04 10.20 10.35 2b5uB1 TRP 54 HE3 0.10 -0.06 -0.04 -0.04 7.59 7.55 2b5uB1 TRP 54 HZ2 0.03 0.15 -0.03 -0.04 7.44 7.55 2b5uB1 TRP 54 HZ3 0.19 -0.02 -0.11 -0.04 7.13 7.15 2b5uB1 TRP 54 HH2 0.05 -0.01 -0.05 -0.04 7.19 7.15 2b5uB1 VAL 55 H 0.13 0.44 -0.09 -0.55 8.24 8.17 2b5uB1 VAL 55 HA 0.06 -0.02 0.34 -0.75 4.13 3.75 2b5uB1 VAL 55 HB -0.01 0.12 0.12 -0.04 2.12 2.32 2b5uB1 VAL 55 HG13 -0.10 -0.02 -0.10 -0.04 0.97 0.71 2b5uB1 VAL 55 HG23 -0.06 0.00 0.02 -0.04 0.95 0.87 2b5uB1 PRO 56 HA -0.02 0.05 0.43 -0.51 4.44 4.39 2b5uB1 PRO 56 HB2 0.02 0.09 -0.02 -0.04 2.28 2.32 2b5uB1 PRO 56 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 2b5uB1 PRO 56 HG2 0.02 0.04 0.03 -0.04 2.03 2.07 2b5uB1 PRO 56 HG3 -0.00 -0.01 0.03 -0.04 2.03 2.01 2b5uB1 PRO 56 HD2 0.08 0.33 -0.23 -0.04 3.68 3.82 2b5uB1 PRO 56 HD3 0.03 0.13 0.09 -0.04 3.65 3.86 2b5uB1 LEU 57 H 0.06 0.25 -0.50 -0.55 8.37 7.63 2b5uB1 LEU 57 HA -0.01 0.08 0.56 -0.75 4.35 4.22 2b5uB1 LEU 57 HB2 0.01 0.13 0.09 -0.04 1.64 1.83 2b5uB1 LEU 57 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.50 2b5uB1 LEU 57 HG -0.02 -0.05 -0.00 -0.04 1.64 1.53 2b5uB1 LEU 57 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 2b5uB1 LEU 57 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.83 2b5uB1 LEU 58 H 0.07 0.30 -0.12 -0.55 8.37 8.07 2b5uB1 LEU 58 HA 0.26 0.15 0.91 -0.75 4.35 4.92 2b5uB1 LEU 58 HB2 0.19 0.02 0.03 -0.04 1.64 1.83 2b5uB1 LEU 58 HB3 0.46 -0.08 -0.07 -0.04 1.64 1.90 2b5uB1 LEU 58 HG 0.11 0.11 -0.16 -0.04 1.64 1.66 2b5uB1 LEU 58 HD13 0.29 -0.03 -0.16 -0.04 0.93 0.99 2b5uB1 LEU 58 HD23 0.20 0.01 -0.09 -0.04 0.89 0.97 2b5uB1 GLN 59 H 0.03 0.63 0.17 -0.55 8.47 8.76 2b5uB1 GLN 59 HA 0.12 -0.02 0.39 -0.75 4.36 4.09 2b5uB1 GLN 59 HB2 -0.04 0.02 0.14 -0.04 2.15 2.23 2b5uB1 GLN 59 HB3 -0.05 0.07 0.06 -0.04 2.02 2.06 2b5uB1 GLN 59 HG2 -0.08 -0.04 -0.01 -0.04 2.40 2.23 2b5uB1 GLN 59 HG3 -0.06 0.03 -0.08 -0.04 2.39 2.24 2b5uB1 GLN 59 HE21 -0.05 0.39 0.16 -0.04 6.97 7.43 2b5uB1 GLN 59 HE22 0.02 0.03 0.26 -0.04 7.69 7.96 2b5uB1 PRO 60 HA -0.20 0.07 0.41 -0.51 4.44 4.21 2b5uB1 PRO 60 HB2 -1.05 0.02 -0.09 -0.04 2.28 1.11 2b5uB1 PRO 60 HB3 -0.34 -0.03 0.05 -0.04 2.02 1.66 2b5uB1 PRO 60 HG2 -0.26 0.05 -0.02 -0.04 2.03 1.76 2b5uB1 PRO 60 HG3 -0.18 -0.00 -0.01 -0.04 2.03 1.80 2b5uB1 PRO 60 HD2 -0.29 0.12 -0.75 -0.04 3.68 2.73 2b5uB1 PRO 60 HD3 -0.12 0.15 -0.22 -0.04 3.65 3.42 2b5uB1 TYR 61 H -0.32 0.63 -0.31 -0.55 8.29 7.74 2b5uB1 TYR 61 HA -0.17 0.18 0.88 -0.75 4.56 4.69 2b5uB1 TYR 61 HB2 -0.67 0.06 0.08 -0.04 3.06 2.49 2b5uB1 TYR 61 HB3 -0.28 -0.14 0.20 -0.04 2.98 2.72 2b5uB1 TYR 61 HD2 -0.03 0.03 0.01 -0.04 7.15 7.12 2b5uB1 TYR 61 HE2 0.04 0.08 0.02 -0.04 6.85 6.95 2b5uB1 PHE 62 H 0.03 0.50 -0.20 -0.55 8.34 8.11 2b5uB1 PHE 62 HA 0.09 0.12 1.00 -0.75 4.62 5.08 2b5uB1 PHE 62 HB2 0.01 0.09 0.01 -0.04 3.15 3.21 2b5uB1 PHE 62 HB3 0.06 -0.16 -0.04 -0.04 3.06 2.88 2b5uB1 PHE 62 HD2 0.11 0.02 -0.22 -0.04 7.28 7.15 2b5uB1 PHE 62 HE2 0.17 0.05 -0.07 -0.04 7.38 7.49 2b5uB1 PHE 62 HZ 0.16 -0.07 -0.09 -0.04 7.32 7.27 2b5uB1 ASN 63 H 0.21 0.10 0.13 -0.55 8.53 8.42 2b5uB1 ASN 63 HA 0.05 0.14 0.46 -0.75 4.76 4.66 2b5uB1 ASN 63 HB2 0.13 -0.05 0.11 -0.04 2.88 3.03 2b5uB1 ASN 63 HB3 0.08 -0.01 -0.02 -0.04 2.79 2.79 2b5uB1 ASN 63 HD21 0.04 0.01 0.01 -0.04 7.03 7.06 2b5uB1 ASN 63 HD22 0.09 -0.01 0.05 -0.04 7.74 7.83 2b5uB1 HIS 64 H 0.20 -0.03 -0.11 -0.55 8.41 7.93 2b5uB1 HIS 64 HA -0.05 0.06 0.41 -0.75 4.63 4.29 2b5uB1 HIS 64 HB2 -0.07 0.02 -0.02 -0.04 3.26 3.15 2b5uB1 HIS 64 HB3 -0.31 -0.03 -0.07 -0.04 3.20 2.75 2b5uB1 HIS 64 HD2 -0.88 -0.04 -0.37 -0.04 6.97 5.63 2b5uB1 HIS 64 HE1 -0.18 0.02 -0.13 -0.04 7.75 7.42 2b5uB1 GLN 65 H -0.66 0.11 0.05 -0.55 8.47 7.42 2b5uB1 GLN 65 HA -0.30 0.21 0.71 -0.75 4.36 4.22 2b5uB1 GLN 65 HB2 -0.24 -0.02 0.13 -0.04 2.15 1.98 2b5uB1 GLN 65 HB3 -0.26 -0.03 0.09 -0.04 2.02 1.78 2b5uB1 GLN 65 HG2 -0.11 -0.04 -0.00 -0.04 2.40 2.20 2b5uB1 GLN 65 HG3 -0.15 0.00 -0.03 -0.04 2.39 2.18 2b5uB1 GLN 65 HE21 -0.07 0.12 -0.04 -0.04 6.97 6.93 2b5uB1 GLN 65 HE22 -0.11 -0.07 -0.01 -0.04 7.69 7.46 2b5uB1 ILE 66 H -0.38 0.30 -0.03 -0.55 8.25 7.59 2b5uB1 ILE 66 HA -0.64 -0.05 0.19 -0.75 4.18 2.92 2b5uB1 ILE 66 HB -0.32 0.01 0.07 -0.04 1.89 1.61 2b5uB1 ILE 66 HG12 -0.54 -0.02 -0.11 -0.04 1.49 0.78 2b5uB1 ILE 66 HG13 -0.28 0.13 -0.01 -0.04 1.21 1.01 2b5uB1 ILE 66 HG23 -0.98 -0.03 -0.18 -0.04 0.93 -0.30 2b5uB1 ILE 66 HD13 -0.13 0.01 -0.08 -0.04 0.88 0.63 2b5uB1 ASP 67 H -0.06 0.14 0.01 -0.55 8.40 7.94 2b5uB1 ASP 67 HA -0.08 0.17 0.86 -0.75 4.63 4.82 2b5uB1 ASP 67 HB2 -0.05 0.22 0.00 -0.04 2.71 2.85 2b5uB1 ASP 67 HB3 0.10 -0.01 0.18 -0.04 2.70 2.93 2b5uB1 ILE 68 H -0.06 0.26 0.00 -0.55 8.25 7.89 2b5uB1 ILE 68 HA 0.22 0.27 0.50 -0.75 4.18 4.42 2b5uB1 ILE 68 HB 0.03 0.06 0.16 -0.04 1.89 2.10 2b5uB1 ILE 68 HG12 -0.05 -0.00 0.04 -0.04 1.49 1.43 2b5uB1 ILE 68 HG13 -0.01 0.02 -0.18 -0.04 1.21 1.00 2b5uB1 ILE 68 HG23 -0.08 0.00 -0.05 -0.04 0.93 0.76 2b5uB1 ILE 68 HD13 -0.02 0.01 0.00 -0.04 0.88 0.82 2b5uB1 SER 69 H 0.03 0.00 -0.33 -0.55 8.46 7.62 2b5uB1 SER 69 HA 0.03 0.17 0.63 -0.75 4.49 4.57 2b5uB1 SER 69 HB2 0.02 0.04 0.07 -0.04 3.95 4.03 2b5uB1 SER 69 HB3 0.01 -0.01 0.06 -0.04 3.93 3.94 2b5uB1 ASP 70 H 0.08 0.09 -0.12 -0.55 8.40 7.91 2b5uB1 ASP 70 HA 0.06 0.21 0.94 -0.75 4.63 5.08 2b5uB1 ASP 70 HB2 0.08 0.04 0.06 -0.04 2.71 2.84 2b5uB1 ASP 70 HB3 0.06 -0.04 0.09 -0.04 2.70 2.77 2b5uB1 ASN 71 H 0.16 0.33 0.11 -0.55 8.53 8.58 2b5uB1 ASN 71 HA 0.10 0.05 1.07 -0.75 4.76 5.22 2b5uB1 ASN 71 HB2 -0.01 -0.04 -0.11 -0.04 2.88 2.67 2b5uB1 ASN 71 HB3 -0.02 0.11 0.03 -0.04 2.79 2.87 2b5uB1 ASN 71 HD21 0.17 0.00 -0.11 -0.04 7.03 7.05 2b5uB1 ASN 71 HD22 0.17 -0.05 -0.10 -0.04 7.74 7.72 2b5uB1 GLU 72 H 0.11 0.66 0.31 -0.55 8.60 9.13 2b5uB1 GLU 72 HA 0.11 0.16 0.86 -0.75 4.29 4.66 2b5uB1 GLU 72 HB2 0.32 -0.04 0.04 -0.04 2.09 2.37 2b5uB1 GLU 72 HB3 0.16 0.03 -0.01 -0.04 1.99 2.12 2b5uB1 GLU 72 HG2 0.08 0.05 -0.04 -0.04 2.34 2.39 2b5uB1 GLU 72 HG3 0.11 -0.07 -0.22 -0.04 2.34 2.12 2b5uB1 TYR 73 H 0.07 0.20 0.19 -0.55 8.29 8.21 2b5uB1 TYR 73 HA 0.25 0.32 1.23 -0.75 4.56 5.60 2b5uB1 TYR 73 HB2 -0.04 0.00 0.09 -0.04 3.06 3.07 2b5uB1 TYR 73 HB3 0.03 0.07 -0.01 -0.04 2.98 3.04 2b5uB1 TYR 73 HD2 -0.01 0.07 -0.26 -0.04 7.15 6.90 2b5uB1 TYR 73 HE2 -0.50 0.14 -0.38 -0.04 6.85 6.06 2b5uB1 PHE 74 H 0.41 0.76 0.46 -0.55 8.34 9.42 2b5uB1 PHE 74 HA 0.22 0.33 0.94 -0.75 4.62 5.36 2b5uB1 PHE 74 HB2 0.25 -0.04 -0.00 -0.04 3.15 3.32 2b5uB1 PHE 74 HB3 0.16 -0.03 -0.06 -0.04 3.06 3.09 2b5uB1 PHE 74 HD2 0.27 0.02 -0.34 -0.04 7.28 7.19 2b5uB1 PHE 74 HE2 0.07 -0.01 -0.18 -0.04 7.38 7.22 2b5uB1 PHE 74 HZ -0.01 0.01 -0.11 -0.04 7.32 7.17 2b5uB1 VAL 75 H 0.32 0.50 0.34 -0.55 8.24 8.84 2b5uB1 VAL 75 HA 0.12 0.39 1.04 -0.75 4.13 4.93 2b5uB1 VAL 75 HB 0.16 -0.03 -0.18 -0.04 2.12 2.04 2b5uB1 VAL 75 HG13 0.21 0.02 -0.08 -0.04 0.97 1.08 2b5uB1 VAL 75 HG23 -0.00 0.01 -0.17 -0.04 0.95 0.75 2b5uB1 SER 76 H -0.01 0.48 0.40 -0.55 8.46 8.79 2b5uB1 SER 76 HA -0.11 0.32 1.06 -0.75 4.49 5.01 2b5uB1 SER 76 HB2 0.12 0.08 0.09 -0.04 3.95 4.20 2b5uB1 SER 76 HB3 0.10 -0.07 -0.05 -0.04 3.93 3.87 2b5uB1 PHE 77 H 0.07 0.34 0.18 -0.55 8.34 8.38 2b5uB1 PHE 77 HA 0.17 0.19 0.90 -0.75 4.62 5.12 2b5uB1 PHE 77 HB2 0.12 0.07 0.26 -0.04 3.15 3.56 2b5uB1 PHE 77 HB3 0.08 -0.03 0.03 -0.04 3.06 3.10 2b5uB1 PHE 77 HD2 0.03 0.13 -0.04 -0.04 7.28 7.35 2b5uB1 PHE 77 HE2 -0.59 0.02 -0.12 -0.04 7.38 6.65 2b5uB1 PHE 77 HZ -0.31 0.01 -0.11 -0.04 7.32 6.87 2b5uB1 ASP 78 H 0.33 0.63 0.29 -0.55 8.40 9.10 2b5uB1 ASP 78 HA 0.23 0.02 0.86 -0.75 4.63 4.99 2b5uB1 ASP 78 HB2 0.59 0.05 0.10 -0.04 2.71 3.41 2b5uB1 ASP 78 HB3 0.18 0.03 0.02 -0.04 2.70 2.88 2b5uB1 TYR 79 H 0.17 0.18 0.17 -0.55 8.29 8.26 2b5uB1 TYR 79 HA 0.20 0.47 1.03 -0.75 4.56 5.51 2b5uB1 TYR 79 HB2 0.08 -0.05 -0.27 -0.04 3.06 2.78 2b5uB1 TYR 79 HB3 0.02 -0.04 -0.00 -0.04 2.98 2.92 2b5uB1 TYR 79 HD2 0.03 -0.04 -0.34 -0.04 7.15 6.75 2b5uB1 TYR 79 HE2 0.01 0.01 -0.17 -0.04 6.85 6.67 2b5uB1 ARG 80 H -0.40 0.74 0.21 -0.55 8.46 8.45 2b5uB1 ARG 80 HA -0.34 0.03 0.75 -0.75 4.34 4.03 2b5uB1 ARG 80 HB2 -1.93 0.08 -0.03 -0.04 1.90 -0.02 2b5uB1 ARG 80 HB3 -0.68 0.05 -0.03 -0.04 1.80 1.10 2b5uB1 ARG 80 HG2 -0.57 0.02 -0.02 -0.04 1.67 1.07 2b5uB1 ARG 80 HG3 -1.14 -0.09 -0.39 -0.04 1.67 0.01 2b5uB1 ARG 80 HD2 -2.29 -0.02 -0.09 -0.04 3.22 0.79 2b5uB1 ARG 80 HD3 -0.70 0.02 -0.04 -0.04 3.22 2.46 2b5uB1 ASP 81 H -0.17 0.04 0.10 -0.55 8.40 7.82 2b5uB1 ASP 81 HA -0.14 0.01 0.47 -0.75 4.63 4.22 2b5uB1 ASP 81 HB2 -0.03 -0.00 0.08 -0.04 2.71 2.71 2b5uB1 ASP 81 HB3 0.01 -0.03 0.05 -0.04 2.70 2.69 2b5uB1 GLY 82 H -0.00 -0.02 0.17 -0.55 8.43 8.03 2b5uB1 GLY 82 HA2 0.03 -0.08 0.36 -0.51 4.01 3.81 2b5uB1 GLY 82 HA3 0.04 0.00 0.38 -0.51 4.01 3.92 2b5uB1 ASP 83 H 0.05 -0.01 0.16 -0.55 8.40 8.04 2b5uB1 ASP 83 HA 0.02 0.12 0.51 -0.75 4.63 4.53 2b5uB1 ASP 83 HB2 0.02 -0.04 0.10 -0.04 2.71 2.75 2b5uB1 ASP 83 HB3 -0.03 0.02 0.06 -0.04 2.70 2.71 2b5uB1 TRP 84 H -0.19 0.29 0.05 -0.55 7.97 7.57 2b5uB1 TRP 84 HA -0.06 0.09 0.23 -0.75 4.62 4.12 2b5uB1 TRP 84 HB2 -0.08 -0.06 0.02 -0.04 3.23 3.07 2b5uB1 TRP 84 HB3 -0.07 0.25 -0.17 -0.04 3.23 3.20 2b5uB1 TRP 84 HD1 -0.11 0.45 -0.31 -0.04 7.22 7.20 2b5uB1 TRP 84 HE1 -0.13 0.38 0.03 -0.04 10.20 10.44 2b5uB1 TRP 84 HE3 -0.15 -0.03 -0.03 -0.04 7.59 7.34 2b5uB1 TRP 84 HZ2 0.06 0.10 -0.10 -0.04 7.44 7.46 2b5uB1 TRP 84 HZ3 -0.26 -0.04 -0.06 -0.04 7.13 6.73 2b5uB1 TRP 84 HH2 0.16 -0.06 -0.08 -0.04 7.19 7.17