============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 31 0.840 18.955 5.897 15.645 -99.200 -91.000 TRP 35 1.040 10.231 1.199 8.622 -99.200 -91.000 TRP6 35 1.020 8.332 0.778 9.945 -99.200 -91.000 PHE 36 1.000 15.001 -5.346 10.304 -99.200 -91.000 TRP 52 1.040 18.528 10.448 13.903 -99.200 -91.000 TRP6 52 1.020 16.275 9.877 13.519 -99.200 -91.000 TYR 58 0.840 19.766 -2.811 2.079 -99.200 -91.000 TYR 59 0.840 15.035 2.582 -0.317 -99.200 -91.000 PHE 67 1.000 7.537 -1.234 0.178 -99.200 -91.000 TYR 79 0.840 7.429 10.183 9.022 -99.200 -91.000 TYR 93 0.840 5.564 -4.429 5.744 -99.200 -91.000 TRP 103 1.040 19.553 -4.583 11.985 -99.200 -91.000 TRP6 103 1.020 18.931 -2.371 11.436 -99.200 -91.000 TRP 106 1.040 14.807 -6.325 17.286 -99.200 -91.000 TRP6 106 1.020 14.995 -6.346 14.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcvA1 VAL 2 HA 0.01 -0.06 0.26 -0.75 4.13 3.60 1hcvA1 VAL 2 HB 0.01 -0.00 0.01 -0.04 2.12 2.09 1hcvA1 VAL 2 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 1hcvA1 VAL 2 HG23 0.02 -0.00 0.07 -0.04 0.95 1.00 1hcvA1 GLN 3 H -0.01 -0.08 0.21 -0.55 8.47 8.04 1hcvA1 GLN 3 HE21 -0.02 -0.11 0.00 -0.04 6.97 6.79 1hcvA1 GLN 3 HE22 -0.10 0.34 -0.02 -0.04 7.69 7.87 1hcvA1 GLN 3 HA -0.03 0.27 0.90 -0.75 4.36 4.74 1hcvA1 GLN 3 HB2 -0.03 0.02 -0.00 -0.04 2.15 2.09 1hcvA1 GLN 3 HB3 -0.05 -0.12 0.05 -0.04 2.02 1.87 1hcvA1 GLN 3 HG2 -0.06 -0.09 0.28 -0.04 2.40 2.48 1hcvA1 GLN 3 HG3 -0.06 0.18 0.22 -0.04 2.39 2.69 1hcvA1 LEU 4 H -0.02 -0.08 0.17 -0.55 8.37 7.90 1hcvA1 LEU 4 HA -0.05 0.48 1.11 -0.75 4.35 5.14 1hcvA1 LEU 4 HB2 -0.06 -0.05 -0.20 -0.04 1.64 1.30 1hcvA1 LEU 4 HB3 -0.11 -0.03 -0.13 -0.04 1.64 1.33 1hcvA1 LEU 4 HG -0.08 -0.09 -0.38 -0.04 1.64 1.05 1hcvA1 LEU 4 HD13 -0.17 -0.03 -0.44 -0.04 0.93 0.26 1hcvA1 LEU 4 HD23 -0.10 0.05 -0.22 -0.04 0.89 0.59 1hcvA1 GLN 5 H -0.03 0.50 0.23 -0.55 8.47 8.64 1hcvA1 GLN 5 HE21 0.06 -0.06 0.13 -0.04 6.97 7.06 1hcvA1 GLN 5 HE22 0.06 0.28 0.15 -0.04 7.69 8.14 1hcvA1 GLN 5 HA 0.02 -0.03 0.85 -0.75 4.36 4.45 1hcvA1 GLN 5 HB2 0.01 0.08 -0.12 -0.04 2.15 2.08 1hcvA1 GLN 5 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1hcvA1 GLN 5 HG2 0.03 -0.01 0.02 -0.04 2.40 2.40 1hcvA1 GLN 5 HG3 0.04 0.08 -0.10 -0.04 2.39 2.37 1hcvA1 GLU 6 H 0.06 0.04 0.24 -0.55 8.60 8.40 1hcvA1 GLU 6 HA 0.17 0.41 1.07 -0.75 4.29 5.18 1hcvA1 GLU 6 HB2 0.20 0.01 -0.03 -0.04 2.09 2.23 1hcvA1 GLU 6 HB3 0.45 0.06 0.14 -0.04 1.99 2.60 1hcvA1 GLU 6 HG2 0.17 0.05 0.00 -0.04 2.34 2.53 1hcvA1 GLU 6 HG3 -0.08 0.01 -0.01 -0.04 2.34 2.22 1hcvA1 SER 7 H 0.23 0.51 0.45 -0.55 8.46 9.11 1hcvA1 SER 7 HA 0.09 0.06 0.59 -0.75 4.49 4.48 1hcvA1 SER 7 HB2 0.07 -0.02 0.14 -0.04 3.95 4.10 1hcvA1 SER 7 HB3 0.08 0.16 -0.03 -0.04 3.93 4.10 1hcvA1 GLY 8 H 0.05 0.18 0.21 -0.55 8.43 8.32 1hcvA1 GLY 8 HA2 0.01 0.05 0.41 -0.51 4.01 3.97 1hcvA1 GLY 8 HA3 0.00 0.25 1.05 -0.51 4.01 4.81 1hcvA1 GLY 9 H 0.04 -0.06 -0.04 -0.55 8.43 7.82 1hcvA1 GLY 9 HA2 -0.05 0.05 0.29 -0.51 4.01 3.80 1hcvA1 GLY 9 HA3 0.02 -0.01 0.26 -0.51 4.01 3.78 1hcvA1 GLY 10 H -0.01 0.32 0.44 -0.55 8.43 8.63 1hcvA1 GLY 10 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 1hcvA1 GLY 10 HA3 -0.01 0.15 0.61 -0.51 4.01 4.25 1hcvA1 LEU 11 H -0.01 0.15 0.19 -0.55 8.37 8.16 1hcvA1 LEU 11 HA -0.00 0.27 0.87 -0.75 4.35 4.73 1hcvA1 LEU 11 HB2 -0.00 -0.01 0.13 -0.04 1.64 1.71 1hcvA1 LEU 11 HB3 -0.00 0.01 0.01 -0.04 1.64 1.62 1hcvA1 LEU 11 HG 0.01 -0.06 -0.00 -0.04 1.64 1.54 1hcvA1 LEU 11 HD13 0.00 0.00 0.00 -0.04 0.93 0.90 1hcvA1 LEU 11 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1hcvA1 VAL 12 H -0.01 0.62 0.37 -0.55 8.24 8.67 1hcvA1 VAL 12 HA -0.02 0.10 0.78 -0.75 4.13 4.23 1hcvA1 VAL 12 HB -0.05 0.08 -0.32 -0.04 2.12 1.79 1hcvA1 VAL 12 HG13 -0.03 0.00 -0.26 -0.04 0.97 0.63 1hcvA1 VAL 12 HG23 -0.04 0.05 -0.20 -0.04 0.95 0.73 1hcvA1 GLN 13 H -0.01 0.14 0.12 -0.55 8.47 8.17 1hcvA1 GLN 13 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.92 1hcvA1 GLN 13 HE22 -0.01 0.07 0.00 -0.04 7.69 7.72 1hcvA1 GLN 13 HA -0.00 0.06 0.66 -0.75 4.36 4.33 1hcvA1 GLN 13 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.16 1hcvA1 GLN 13 HB3 -0.01 0.13 0.04 -0.04 2.02 2.15 1hcvA1 GLN 13 HG2 -0.00 0.00 0.01 -0.04 2.40 2.36 1hcvA1 GLN 13 HG3 -0.01 -0.06 0.01 -0.04 2.39 2.28 1hcvA1 ALA 14 H 0.00 0.36 0.28 -0.55 8.40 8.50 1hcvA1 ALA 14 HA 0.01 0.05 0.27 -0.75 4.34 3.91 1hcvA1 ALA 14 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1hcvA1 GLY 15 H 0.01 0.76 0.24 -0.55 8.43 8.89 1hcvA1 GLY 15 HA2 0.00 -0.02 0.33 -0.51 4.01 3.82 1hcvA1 GLY 15 HA3 -0.00 0.11 0.66 -0.51 4.01 4.27 1hcvA1 GLY 16 H -0.01 0.52 -0.27 -0.55 8.43 8.13 1hcvA1 GLY 16 HA2 -0.02 0.07 0.51 -0.51 4.01 4.06 1hcvA1 GLY 16 HA3 -0.02 0.04 0.33 -0.51 4.01 3.85 1hcvA1 SER 17 H -0.04 0.14 0.22 -0.55 8.46 8.23 1hcvA1 SER 17 HA -0.08 0.34 1.04 -0.75 4.49 5.03 1hcvA1 SER 17 HB2 -0.06 -0.06 0.05 -0.04 3.95 3.85 1hcvA1 SER 17 HB3 -0.09 0.04 0.05 -0.04 3.93 3.89 1hcvA1 LEU 18 H -0.17 0.67 0.34 -0.55 8.37 8.67 1hcvA1 LEU 18 HA -0.11 0.09 0.67 -0.75 4.35 4.25 1hcvA1 LEU 18 HB2 -0.13 0.04 -0.33 -0.04 1.64 1.19 1hcvA1 LEU 18 HB3 -0.24 -0.05 -0.09 -0.04 1.64 1.23 1hcvA1 LEU 18 HG -0.17 0.04 -0.23 -0.04 1.64 1.24 1hcvA1 LEU 18 HD13 -0.08 0.05 0.03 -0.04 0.93 0.89 1hcvA1 LEU 18 HD23 -0.16 -0.01 -0.17 -0.04 0.89 0.50 1hcvA1 ARG 19 H -0.11 0.26 0.18 -0.55 8.46 8.24 1hcvA1 ARG 19 HA -0.20 0.31 1.23 -0.75 4.34 4.92 1hcvA1 ARG 19 HB2 -0.10 -0.04 -0.01 -0.04 1.90 1.71 1hcvA1 ARG 19 HB3 -0.06 -0.01 0.09 -0.04 1.80 1.78 1hcvA1 ARG 19 HG2 0.05 0.11 -0.20 -0.04 1.67 1.59 1hcvA1 ARG 19 HG3 -0.06 -0.01 -0.11 -0.04 1.67 1.45 1hcvA1 ARG 19 HD2 -0.23 -0.04 -0.12 -0.04 3.22 2.79 1hcvA1 ARG 19 HD3 -0.14 -0.01 -0.08 -0.04 3.22 2.95 1hcvA1 LEU 20 H -0.28 0.60 0.34 -0.55 8.37 8.49 1hcvA1 LEU 20 HA -0.08 0.26 1.03 -0.75 4.35 4.81 1hcvA1 LEU 20 HB2 -0.98 -0.07 0.05 -0.04 1.64 0.61 1hcvA1 LEU 20 HB3 -0.37 0.01 0.05 -0.04 1.64 1.29 1hcvA1 LEU 20 HG -0.53 0.03 -0.19 -0.04 1.64 0.90 1hcvA1 LEU 20 HD13 -0.72 -0.01 -0.12 -0.04 0.93 0.04 1hcvA1 LEU 20 HD23 -0.18 0.02 -0.32 -0.04 0.89 0.36 1hcvA1 SER 21 H 0.18 0.65 0.41 -0.55 8.46 9.16 1hcvA1 SER 21 HA 0.22 0.28 1.04 -0.75 4.49 5.27 1hcvA1 SER 21 HB2 0.15 -0.04 0.02 -0.04 3.95 4.04 1hcvA1 SER 21 HB3 0.06 0.00 -0.03 -0.04 3.93 3.92 1hcvA1 CYS 22 H 0.11 0.56 0.26 -0.55 8.50 8.89 1hcvA1 CYS 22 HA 0.06 0.24 0.87 -0.75 4.58 5.00 1hcvA1 CYS 22 HB2 -0.40 -0.02 -0.13 -0.04 2.97 2.37 1hcvA1 CYS 22 HB3 -0.10 -0.00 0.11 -0.04 2.97 2.94 1hcvA1 ALA 23 H 0.01 0.67 0.29 -0.55 8.40 8.82 1hcvA1 ALA 23 HA 0.01 0.18 1.02 -0.75 4.34 4.79 1hcvA1 ALA 23 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1hcvA1 ALA 24 H -0.02 0.77 0.46 -0.55 8.40 9.07 1hcvA1 ALA 24 HA -0.07 0.27 0.95 -0.75 4.34 4.73 1hcvA1 ALA 24 HB3 -0.16 -0.03 -0.01 -0.04 1.41 1.17 1hcvA1 SER 25 H -0.08 0.49 0.25 -0.55 8.46 8.57 1hcvA1 SER 25 HA -0.08 0.03 0.71 -0.75 4.49 4.40 1hcvA1 SER 25 HB2 -0.04 -0.07 0.04 -0.04 3.95 3.85 1hcvA1 SER 25 HB3 -0.03 0.06 -0.13 -0.04 3.93 3.79 1hcvA1 GLY 26 H -0.08 0.08 0.06 -0.55 8.43 7.93 1hcvA1 GLY 26 HA2 -0.08 -0.09 0.40 -0.51 4.01 3.74 1hcvA1 GLY 26 HA3 -0.06 0.13 0.33 -0.51 4.01 3.90 1hcvA1 ARG 27 H -0.13 0.01 0.06 -0.55 8.46 7.86 1hcvA1 THR 28 H -0.26 0.14 0.13 -0.55 8.28 7.74 1hcvA1 THR 28 HA -1.00 0.16 0.54 -0.75 4.39 3.34 1hcvA1 THR 28 HB -0.58 -0.02 -0.06 -0.04 4.32 3.61 1hcvA1 THR 28 HG23 -2.27 -0.13 0.08 -0.04 1.22 -1.15 1hcvA1 GLY 29 H -0.55 0.27 0.18 -0.55 8.43 7.78 1hcvA1 GLY 29 HA2 -0.01 0.09 0.34 -0.51 4.01 3.91 1hcvA1 GLY 29 HA3 -0.08 0.20 0.79 -0.51 4.01 4.41 1hcvA1 SER 30 H 0.04 0.22 0.16 -0.55 8.46 8.33 1hcvA1 THR 31 H 0.03 0.08 -0.25 -0.55 8.28 7.59 1hcvA1 THR 31 HA 0.04 0.19 0.75 -0.75 4.39 4.61 1hcvA1 TYR 32 H 0.22 0.23 -0.30 -0.55 8.29 7.88 1hcvA1 TYR 32 HA -0.10 0.30 1.14 -0.75 4.56 5.15 1hcvA1 TYR 32 HB2 -0.13 0.10 0.04 -0.04 3.06 3.03 1hcvA1 TYR 32 HB3 -0.11 -0.11 -0.07 -0.04 2.98 2.65 1hcvA1 TYR 32 HD2 -0.06 -0.03 0.02 -0.04 7.15 7.04 1hcvA1 TYR 32 HE2 -0.25 0.01 -0.07 -0.04 6.85 6.50 1hcvA1 ASP 33 H -0.27 0.82 0.50 -0.55 8.40 8.90 1hcvA1 ASP 33 HA -0.07 0.16 1.07 -0.75 4.63 5.04 1hcvA1 ASP 33 HB2 -0.45 -0.03 -0.03 -0.04 2.71 2.16 1hcvA1 ASP 33 HB3 -0.06 0.05 -0.07 -0.04 2.70 2.58 1hcvA1 MET 34 H 0.00 0.66 0.39 -0.55 8.47 8.97 1hcvA1 MET 34 HA -0.10 0.27 1.06 -0.75 4.52 5.00 1hcvA1 MET 34 HB2 0.09 -0.03 0.07 -0.04 2.15 2.24 1hcvA1 MET 34 HB3 -0.08 0.04 0.04 -0.04 2.03 1.99 1hcvA1 MET 34 HG2 -0.73 -0.10 -0.29 -0.04 2.63 1.47 1hcvA1 MET 34 HG3 0.18 -0.01 -0.11 -0.04 2.56 2.58 1hcvA1 MET 34 HE3 -0.07 -0.00 -0.13 -0.04 2.10 1.85 1hcvA1 GLY 35 H -0.10 0.71 0.39 -0.55 8.43 8.89 1hcvA1 GLY 35 HA2 -0.05 0.17 0.99 -0.51 4.01 4.62 1hcvA1 GLY 35 HA3 -0.47 -0.00 0.34 -0.51 4.01 3.37 1hcvA1 TRP 36 H -0.12 0.74 0.42 -0.55 7.97 8.47 1hcvA1 TRP 36 HE1 0.05 0.02 -0.50 -0.04 10.20 9.73 1hcvA1 TRP 36 HA 0.05 0.25 0.97 -0.75 4.62 5.14 1hcvA1 TRP 36 HB2 0.02 -0.07 0.10 -0.04 3.23 3.24 1hcvA1 TRP 36 HB3 0.13 0.06 -0.04 -0.04 3.23 3.34 1hcvA1 TRP 36 HD1 0.04 -0.01 -0.28 -0.04 7.22 6.93 1hcvA1 TRP 36 HE3 0.21 0.06 -0.26 -0.04 7.59 7.55 1hcvA1 TRP 36 HZ2 0.02 0.01 -0.54 -0.04 7.44 6.90 1hcvA1 TRP 36 HZ3 0.13 0.04 -0.29 -0.04 7.13 6.97 1hcvA1 TRP 36 HH2 0.05 0.07 -0.15 -0.04 7.19 7.12 1hcvA1 PHE 37 H 0.46 0.68 0.38 -0.55 8.34 9.30 1hcvA1 PHE 37 HA 0.07 0.15 0.96 -0.75 4.62 5.05 1hcvA1 PHE 37 HB2 0.09 -0.02 -0.03 -0.04 3.15 3.15 1hcvA1 PHE 37 HB3 -0.01 0.04 -0.02 -0.04 3.06 3.03 1hcvA1 PHE 37 HD2 -0.04 0.08 -0.37 -0.04 7.28 6.92 1hcvA1 PHE 37 HE2 -0.73 -0.02 -0.21 -0.04 7.38 6.38 1hcvA1 PHE 37 HZ -3.12 -0.01 -0.22 -0.04 7.32 3.93 1hcvA1 ARG 38 H 0.09 0.69 0.35 -0.55 8.46 9.03 1hcvA1 ARG 38 HA -0.18 0.33 0.91 -0.75 4.34 4.65 1hcvA1 ARG 38 HB2 -0.80 0.03 -0.09 -0.04 1.90 1.00 1hcvA1 ARG 38 HB3 -0.71 -0.04 -0.22 -0.04 1.80 0.79 1hcvA1 ARG 38 HG2 -0.06 -0.01 -0.11 -0.04 1.67 1.45 1hcvA1 ARG 38 HG3 -0.12 -0.01 -0.25 -0.04 1.67 1.25 1hcvA1 ARG 38 HD2 -0.19 0.10 -0.20 -0.04 3.22 2.89 1hcvA1 ARG 38 HD3 -0.02 -0.04 -0.15 -0.04 3.22 2.97 1hcvA1 GLN 39 H -0.14 0.54 0.17 -0.55 8.47 8.50 1hcvA1 GLN 39 HE21 -0.06 -0.09 0.01 -0.04 6.97 6.79 1hcvA1 GLN 39 HE22 -0.04 0.56 0.15 -0.04 7.69 8.32 1hcvA1 GLN 39 HA -0.05 0.19 0.66 -0.75 4.36 4.41 1hcvA1 GLN 39 HB2 -0.06 -0.08 -0.15 -0.04 2.15 1.82 1hcvA1 GLN 39 HB3 -0.05 -0.05 0.10 -0.04 2.02 1.98 1hcvA1 GLN 39 HG2 -0.04 0.16 -0.24 -0.04 2.40 2.24 1hcvA1 GLN 39 HG3 -0.04 -0.00 -0.45 -0.04 2.39 1.85 1hcvA1 ALA 40 H -0.04 0.17 0.01 -0.55 8.40 7.99 1hcvA1 ALA 40 HA -0.01 0.14 0.76 -0.75 4.34 4.47 1hcvA1 ALA 40 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1hcvA1 PRO 41 HA -0.01 -0.01 0.44 -0.51 4.44 4.36 1hcvA1 PRO 41 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 1hcvA1 PRO 41 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 1hcvA1 PRO 41 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1hcvA1 PRO 41 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1hcvA1 PRO 41 HD2 0.01 0.23 0.22 -0.04 3.68 4.10 1hcvA1 PRO 41 HD3 0.01 0.09 0.14 -0.04 3.65 3.85 1hcvA1 GLY 42 H -0.01 0.13 0.19 -0.55 8.43 8.19 1hcvA1 GLY 42 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.80 1hcvA1 GLY 42 HA3 -0.01 0.07 0.40 -0.51 4.01 3.97 1hcvA1 LYS 43 H -0.02 0.45 -0.32 -0.55 8.42 7.98 1hcvA1 LYS 43 HA -0.01 0.16 0.93 -0.75 4.32 4.64 1hcvA1 LYS 43 HB2 -0.02 -0.01 -0.01 -0.04 1.87 1.78 1hcvA1 LYS 43 HB3 -0.01 -0.01 0.11 -0.04 1.79 1.83 1hcvA1 LYS 43 HG2 -0.01 0.12 -0.39 -0.04 1.46 1.14 1hcvA1 LYS 43 HG3 -0.01 -0.02 -0.08 -0.04 1.46 1.31 1hcvA1 LYS 43 HD2 -0.00 0.06 0.00 -0.04 1.69 1.71 1hcvA1 LYS 43 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.56 1hcvA1 LYS 43 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 1hcvA1 LYS 43 HE3 -0.00 0.00 0.04 -0.04 2.99 2.99 1hcvA1 GLU 44 H -0.01 0.10 0.15 -0.55 8.60 8.29 1hcvA1 GLU 44 HA -0.03 0.07 0.65 -0.75 4.29 4.23 1hcvA1 GLU 44 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 1hcvA1 GLU 44 HB3 -0.00 0.01 0.08 -0.04 1.99 2.03 1hcvA1 GLU 44 HG2 -0.02 0.23 0.03 -0.04 2.34 2.54 1hcvA1 GLU 44 HG3 -0.03 -0.06 0.11 -0.04 2.34 2.32 1hcvA1 ARG 45 H -0.06 0.06 0.16 -0.55 8.46 8.07 1hcvA1 ARG 45 HA -0.03 0.20 0.54 -0.75 4.34 4.31 1hcvA1 ARG 45 HB2 -0.13 0.00 0.07 -0.04 1.90 1.80 1hcvA1 ARG 45 HB3 -0.12 -0.04 0.05 -0.04 1.80 1.65 1hcvA1 ARG 45 HG2 0.05 -0.01 -0.21 -0.04 1.67 1.45 1hcvA1 ARG 45 HG3 -0.02 0.01 -0.16 -0.04 1.67 1.46 1hcvA1 ARG 45 HD2 -0.37 -0.03 -0.16 -0.04 3.22 2.61 1hcvA1 ARG 45 HD3 -0.36 0.02 -0.11 -0.04 3.22 2.73 1hcvA1 GLU 46 H 0.06 0.61 0.40 -0.55 8.60 9.12 1hcvA1 GLU 46 HA 0.11 0.10 0.80 -0.75 4.29 4.54 1hcvA1 GLU 46 HB2 0.05 -0.03 0.10 -0.04 2.09 2.17 1hcvA1 GLU 46 HB3 0.03 0.08 -0.11 -0.04 1.99 1.95 1hcvA1 GLU 46 HG2 0.00 0.21 0.13 -0.04 2.34 2.64 1hcvA1 GLU 46 HG3 0.02 -0.02 -0.16 -0.04 2.34 2.14 1hcvA1 SER 47 H 0.13 0.12 0.15 -0.55 8.46 8.31 1hcvA1 SER 47 HA -0.41 0.11 0.62 -0.75 4.49 4.06 1hcvA1 SER 47 HB2 -0.09 0.00 -0.04 -0.04 3.95 3.78 1hcvA1 SER 47 HB3 -0.01 0.02 0.03 -0.04 3.93 3.92 1hcvA1 VAL 48 H -0.23 0.57 0.42 -0.55 8.24 8.44 1hcvA1 VAL 48 HA 0.05 0.12 0.89 -0.75 4.13 4.44 1hcvA1 VAL 48 HB 0.21 0.02 -0.05 -0.04 2.12 2.27 1hcvA1 VAL 48 HG13 0.35 -0.01 -0.17 -0.04 0.97 1.10 1hcvA1 VAL 48 HG23 0.13 0.01 -0.27 -0.04 0.95 0.78 1hcvA1 ALA 49 H -0.00 0.38 0.39 -0.55 8.40 8.62 1hcvA1 ALA 49 HA -0.01 0.25 0.70 -0.75 4.34 4.52 1hcvA1 ALA 49 HB3 0.12 0.02 -0.02 -0.04 1.41 1.49 1hcvA1 ALA 50 H -0.01 0.57 0.40 -0.55 8.40 8.82 1hcvA1 ALA 50 HA 0.12 0.24 0.95 -0.75 4.34 4.90 1hcvA1 ALA 50 HB3 0.27 -0.01 -0.10 -0.04 1.41 1.53 1hcvA1 ILE 51 H 0.14 0.68 0.36 -0.55 8.25 8.88 1hcvA1 ILE 51 HA 0.06 0.40 0.84 -0.75 4.18 4.72 1hcvA1 ILE 51 HB 0.07 0.01 -0.27 -0.04 1.89 1.66 1hcvA1 ILE 51 HG12 0.07 0.09 -0.29 -0.04 1.49 1.32 1hcvA1 ILE 51 HG13 0.04 0.09 -0.25 -0.04 1.21 1.05 1hcvA1 ILE 51 HG23 0.17 -0.01 -0.18 -0.04 0.93 0.86 1hcvA1 ILE 51 HD13 0.04 0.01 -0.21 -0.04 0.88 0.67 1hcvA1 ASN 52 H 0.06 0.56 0.17 -0.55 8.53 8.78 1hcvA1 ASN 52 HD21 0.07 0.17 -0.01 -0.04 7.03 7.22 1hcvA1 ASN 52 HD22 0.04 -0.01 -0.07 -0.04 7.74 7.65 1hcvA1 ASN 52 HA 0.10 0.18 0.91 -0.75 4.76 5.19 1hcvA1 ASN 52 HB2 0.05 0.10 0.10 -0.04 2.88 3.09 1hcvA1 ASN 52 HB3 0.06 -0.26 0.19 -0.04 2.79 2.74 1hcvA1 TRP 52 H 0.41 0.68 0.34 -0.55 7.97 8.85 1hcvA1 TRP 52 HE1 -0.03 0.02 -0.02 -0.04 10.20 10.13 1hcvA1 TRP 52 HA 0.13 0.07 0.29 -0.75 4.62 4.36 1hcvA1 TRP 52 HB2 0.67 0.08 0.11 -0.04 3.23 4.04 1hcvA1 TRP 52 HB3 0.21 0.09 0.12 -0.04 3.23 3.61 1hcvA1 TRP 52 HD1 -0.02 -0.06 -0.18 -0.04 7.22 6.92 1hcvA1 TRP 52 HE3 0.24 0.01 -0.14 -0.04 7.59 7.65 1hcvA1 TRP 52 HZ2 0.02 0.13 0.08 -0.04 7.44 7.63 1hcvA1 TRP 52 HZ3 0.09 0.01 -0.28 -0.04 7.13 6.92 1hcvA1 TRP 52 HH2 0.05 -0.04 -0.29 -0.04 7.19 6.87 1hcvA1 ASP 53 H 0.24 0.15 -0.03 -0.55 8.40 8.21 1hcvA1 ASP 53 HA 0.03 0.15 0.61 -0.75 4.63 4.66 1hcvA1 ASP 53 HB2 0.13 -0.12 0.18 -0.04 2.71 2.86 1hcvA1 ASP 53 HB3 0.08 0.04 0.20 -0.04 2.70 2.98 1hcvA1 SER 54 H 0.05 0.01 -0.03 -0.55 8.46 7.94 1hcvA1 SER 54 HA -0.00 0.24 0.70 -0.75 4.49 4.67 1hcvA1 SER 54 HB2 0.02 0.06 0.08 -0.04 3.95 4.06 1hcvA1 SER 54 HB3 0.02 0.02 0.06 -0.04 3.93 3.99 1hcvA1 ALA 55 H 0.01 0.31 -0.17 -0.55 8.40 7.99 1hcvA1 ALA 55 HA -0.01 0.12 0.28 -0.75 4.34 3.97 1hcvA1 ALA 55 HB3 -0.03 0.07 0.06 -0.04 1.41 1.47 1hcvA1 ARG 56 H 0.03 -0.10 -0.27 -0.55 8.46 7.57 1hcvA1 ARG 56 HA 0.03 0.11 0.46 -0.75 4.34 4.19 1hcvA1 ARG 56 HB2 0.03 0.00 0.05 -0.04 1.90 1.95 1hcvA1 ARG 56 HB3 0.04 -0.12 0.08 -0.04 1.80 1.75 1hcvA1 ARG 56 HG2 0.05 0.15 -0.14 -0.04 1.67 1.68 1hcvA1 ARG 56 HG3 0.04 0.03 0.04 -0.04 1.67 1.73 1hcvA1 ARG 56 HD2 0.04 0.03 -0.04 -0.04 3.22 3.21 1hcvA1 ARG 56 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 1hcvA1 THR 57 H 0.04 0.13 0.25 -0.55 8.28 8.15 1hcvA1 THR 57 HA -0.02 0.33 1.19 -0.75 4.39 5.14 1hcvA1 THR 57 HB -0.42 -0.03 0.12 -0.04 4.32 3.95 1hcvA1 THR 57 HG23 0.03 0.07 -0.03 -0.04 1.22 1.25 1hcvA1 TYR 58 H -0.21 0.52 0.35 -0.55 8.29 8.40 1hcvA1 TYR 58 HA -0.05 0.13 0.70 -0.75 4.56 4.60 1hcvA1 TYR 58 HB2 -0.00 0.07 -0.09 -0.04 3.06 2.99 1hcvA1 TYR 58 HB3 -0.03 -0.06 0.01 -0.04 2.98 2.86 1hcvA1 TYR 58 HD2 0.01 -0.04 -0.17 -0.04 7.15 6.91 1hcvA1 TYR 58 HE2 0.03 -0.02 -0.21 -0.04 6.85 6.61 1hcvA1 TYR 59 H -0.49 0.25 0.12 -0.55 8.29 7.62 1hcvA1 TYR 59 HA -0.29 0.24 1.00 -0.75 4.56 4.76 1hcvA1 TYR 59 HB2 -0.19 -0.04 0.08 -0.04 3.06 2.87 1hcvA1 TYR 59 HB3 -0.16 0.08 -0.01 -0.04 2.98 2.85 1hcvA1 TYR 59 HD2 -0.02 0.02 -0.05 -0.04 7.15 7.05 1hcvA1 TYR 59 HE2 0.05 -0.05 -0.12 -0.04 6.85 6.69 1hcvA1 ALA 60 H -0.14 0.62 0.17 -0.55 8.40 8.50 1hcvA1 ALA 60 HA -0.10 0.06 0.49 -0.75 4.34 4.04 1hcvA1 ALA 60 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 1hcvA1 SER 61 H -0.01 0.16 0.18 -0.55 8.46 8.25 1hcvA1 SER 61 HA -0.05 0.10 0.36 -0.75 4.49 4.15 1hcvA1 SER 61 HB2 -0.02 0.06 0.04 -0.04 3.95 4.00 1hcvA1 SER 61 HB3 -0.00 0.03 0.14 -0.04 3.93 4.06 1hcvA1 SER 62 H -0.04 0.03 -0.29 -0.55 8.46 7.61 1hcvA1 SER 62 HA -0.07 0.10 0.34 -0.75 4.49 4.11 1hcvA1 SER 62 HB2 -0.07 0.06 0.00 -0.04 3.95 3.90 1hcvA1 SER 62 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.90 1hcvA1 VAL 63 H -0.16 0.25 -0.30 -0.55 8.24 7.47 1hcvA1 VAL 63 HA -0.42 0.29 0.89 -0.75 4.13 4.14 1hcvA1 VAL 63 HB -1.54 -0.06 0.09 -0.04 2.12 0.58 1hcvA1 VAL 63 HG13 -0.54 -0.01 -0.18 -0.04 0.97 0.21 1hcvA1 VAL 63 HG23 -0.11 -0.02 -0.06 -0.04 0.95 0.72 1hcvA1 ARG 64 H -0.14 0.25 -0.21 -0.55 8.46 7.80 1hcvA1 ARG 64 HA -0.22 -0.06 0.43 -0.75 4.34 3.74 1hcvA1 ARG 64 HB2 -0.08 0.07 0.04 -0.04 1.90 1.89 1hcvA1 ARG 64 HB3 -0.08 0.04 0.07 -0.04 1.80 1.78 1hcvA1 ARG 64 HG2 -0.09 -0.01 -0.03 -0.04 1.67 1.51 1hcvA1 ARG 64 HG3 -0.05 -0.05 -0.00 -0.04 1.67 1.53 1hcvA1 ARG 64 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.13 1hcvA1 ARG 64 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1hcvA1 GLY 65 H -0.28 0.15 0.23 -0.55 8.43 7.97 1hcvA1 GLY 65 HA2 -0.13 -0.02 0.34 -0.51 4.01 3.69 1hcvA1 GLY 65 HA3 -0.10 0.16 0.64 -0.51 4.01 4.21 1hcvA1 ARG 66 H -0.15 0.36 -0.16 -0.55 8.46 7.96 1hcvA1 ARG 66 HA 0.01 0.16 0.92 -0.75 4.34 4.67 1hcvA1 ARG 66 HB2 -0.14 0.05 0.00 -0.04 1.90 1.77 1hcvA1 ARG 66 HB3 0.14 0.14 -0.01 -0.04 1.80 2.02 1hcvA1 ARG 66 HG2 -0.01 -0.03 -0.13 -0.04 1.67 1.46 1hcvA1 ARG 66 HG3 -0.06 -0.04 -0.42 -0.04 1.67 1.11 1hcvA1 ARG 66 HD2 -0.04 -0.06 -0.05 -0.04 3.22 3.03 1hcvA1 ARG 66 HD3 -0.11 0.04 -0.07 -0.04 3.22 3.04 1hcvA1 PHE 67 H -0.01 0.28 0.26 -0.55 8.34 8.31 1hcvA1 PHE 67 HA -0.08 0.38 1.12 -0.75 4.62 5.28 1hcvA1 PHE 67 HB2 -0.00 -0.03 0.05 -0.04 3.15 3.13 1hcvA1 PHE 67 HB3 0.02 -0.04 -0.06 -0.04 3.06 2.94 1hcvA1 PHE 67 HD2 -0.02 -0.04 -0.44 -0.04 7.28 6.74 1hcvA1 PHE 67 HE2 0.06 0.07 -0.13 -0.04 7.38 7.34 1hcvA1 PHE 67 HZ 0.02 0.00 -0.10 -0.04 7.32 7.20 1hcvA1 THR 68 H 0.04 0.63 0.29 -0.55 8.28 8.69 1hcvA1 THR 68 HA 0.14 0.13 0.86 -0.75 4.39 4.77 1hcvA1 THR 68 HB 0.02 -0.06 0.07 -0.04 4.32 4.31 1hcvA1 THR 68 HG23 0.08 -0.00 -0.16 -0.04 1.22 1.10 1hcvA1 ILE 69 H 0.45 0.20 0.14 -0.55 8.25 8.49 1hcvA1 ILE 69 HA 0.18 0.37 1.09 -0.75 4.18 5.06 1hcvA1 ILE 69 HB 0.20 -0.06 -0.05 -0.04 1.89 1.94 1hcvA1 ILE 69 HG12 0.20 0.01 -0.16 -0.04 1.49 1.51 1hcvA1 ILE 69 HG13 0.34 0.18 0.02 -0.04 1.21 1.70 1hcvA1 ILE 69 HG23 -0.05 0.00 -0.06 -0.04 0.93 0.78 1hcvA1 ILE 69 HD13 0.25 -0.04 -0.34 -0.04 0.88 0.71 1hcvA1 SER 70 H 0.22 0.55 0.33 -0.55 8.46 9.01 1hcvA1 SER 70 HA 0.10 0.17 0.59 -0.75 4.49 4.59 1hcvA1 SER 70 HB2 0.09 -0.00 0.09 -0.04 3.95 4.09 1hcvA1 SER 70 HB3 0.09 0.08 -0.17 -0.04 3.93 3.90 1hcvA1 ARG 71 H 0.02 0.28 0.18 -0.55 8.46 8.39 1hcvA1 ARG 71 HA 0.09 0.22 0.95 -0.75 4.34 4.85 1hcvA1 ARG 71 HB2 -0.45 0.05 -0.05 -0.04 1.90 1.42 1hcvA1 ARG 71 HB3 0.05 0.01 -0.18 -0.04 1.80 1.64 1hcvA1 ARG 71 HG2 -0.25 0.04 -0.15 -0.04 1.67 1.27 1hcvA1 ARG 71 HG3 -0.19 -0.05 0.03 -0.04 1.67 1.43 1hcvA1 ARG 71 HD2 -0.62 -0.14 -0.42 -0.04 3.22 2.00 1hcvA1 ARG 71 HD3 -1.93 -0.01 -0.17 -0.04 3.22 1.06 1hcvA1 ASP 72 H 0.04 0.87 0.26 -0.55 8.40 9.03 1hcvA1 ASP 72 HA -0.02 0.16 0.91 -0.75 4.63 4.93 1hcvA1 ASP 72 HB2 0.29 0.08 -0.00 -0.04 2.71 3.03 1hcvA1 ASP 72 HB3 0.18 -0.03 0.18 -0.04 2.70 2.98 1hcvA1 ASN 73 H -0.18 0.28 0.07 -0.55 8.53 8.14 1hcvA1 ASN 73 HD21 -0.83 0.05 -0.02 -0.04 7.03 6.19 1hcvA1 ASN 73 HD22 -0.92 -0.00 0.00 -0.04 7.74 6.78 1hcvA1 ASN 73 HA -0.02 0.11 0.41 -0.75 4.76 4.51 1hcvA1 ASN 73 HB2 -0.18 0.05 0.17 -0.04 2.88 2.87 1hcvA1 ASN 73 HB3 -0.00 0.03 0.03 -0.04 2.79 2.80 1hcvA1 ALA 74 H 0.04 0.09 -0.03 -0.55 8.40 7.95 1hcvA1 ALA 74 HA 0.09 0.11 0.34 -0.75 4.34 4.12 1hcvA1 ALA 74 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 1hcvA1 LYS 75 H 0.12 0.00 -0.37 -0.55 8.42 7.62 1hcvA1 LYS 75 HA 0.09 0.19 0.69 -0.75 4.32 4.54 1hcvA1 LYS 75 HB2 0.15 -0.04 0.02 -0.04 1.87 1.95 1hcvA1 LYS 75 HB3 0.11 0.04 0.06 -0.04 1.79 1.96 1hcvA1 LYS 75 HG2 0.09 0.07 -0.06 -0.04 1.46 1.51 1hcvA1 LYS 75 HG3 0.10 -0.10 -0.07 -0.04 1.46 1.35 1hcvA1 LYS 75 HD2 0.19 -0.02 -0.04 -0.04 1.69 1.78 1hcvA1 LYS 75 HD3 0.14 0.03 -0.03 -0.04 1.68 1.77 1hcvA1 LYS 75 HE2 0.07 -0.03 -0.04 -0.04 2.99 2.95 1hcvA1 LYS 75 HE3 0.08 0.01 -0.04 -0.04 2.99 3.01 1hcvA1 LYS 76 H 0.28 0.22 -0.40 -0.55 8.42 7.96 1hcvA1 LYS 76 HA 0.65 -0.02 0.33 -0.75 4.32 4.53 1hcvA1 LYS 76 HB2 0.06 0.18 0.01 -0.04 1.87 2.08 1hcvA1 LYS 76 HB3 -0.04 -0.03 0.21 -0.04 1.79 1.89 1hcvA1 LYS 76 HG2 0.13 0.08 -0.21 -0.04 1.46 1.43 1hcvA1 LYS 76 HG3 0.02 -0.08 -0.04 -0.04 1.46 1.31 1hcvA1 LYS 76 HD2 -0.09 -0.13 -0.02 -0.04 1.69 1.41 1hcvA1 LYS 76 HD3 0.60 0.06 0.13 -0.04 1.68 2.43 1hcvA1 LYS 76 HE2 0.20 0.17 0.02 -0.04 2.99 3.34 1hcvA1 LYS 76 HE3 0.07 -0.09 -0.02 -0.04 2.99 2.91 1hcvA1 THR 77 H 0.30 0.27 -0.07 -0.55 8.28 8.23 1hcvA1 THR 77 HA 0.06 0.32 1.10 -0.75 4.39 5.12 1hcvA1 THR 77 HB -0.12 -0.13 -0.06 -0.04 4.32 3.98 1hcvA1 THR 77 HG23 -0.42 -0.00 -0.24 -0.04 1.22 0.52 1hcvA1 VAL 78 H 0.00 0.67 0.34 -0.55 8.24 8.71 1hcvA1 VAL 78 HA 0.12 0.17 1.07 -0.75 4.13 4.74 1hcvA1 VAL 78 HB 0.13 -0.02 0.09 -0.04 2.12 2.27 1hcvA1 VAL 78 HG13 0.32 0.03 -0.15 -0.04 0.97 1.13 1hcvA1 VAL 78 HG23 0.40 -0.02 -0.14 -0.04 0.95 1.16 1hcvA1 TYR 79 H 0.26 0.67 0.31 -0.55 8.29 8.98 1hcvA1 TYR 79 HA 0.21 0.33 1.12 -0.75 4.56 5.46 1hcvA1 TYR 79 HB2 0.06 -0.07 -0.03 -0.04 3.06 2.98 1hcvA1 TYR 79 HB3 0.02 0.05 -0.03 -0.04 2.98 2.97 1hcvA1 TYR 79 HD2 0.07 0.04 -0.20 -0.04 7.15 7.02 1hcvA1 TYR 79 HE2 0.06 -0.02 -0.15 -0.04 6.85 6.70 1hcvA1 LEU 80 H -0.03 0.65 0.22 -0.55 8.37 8.67 1hcvA1 LEU 80 HA -0.09 0.25 0.94 -0.75 4.35 4.70 1hcvA1 LEU 80 HB2 -1.30 -0.02 -0.16 -0.04 1.64 0.13 1hcvA1 LEU 80 HB3 -1.09 -0.06 0.10 -0.04 1.64 0.55 1hcvA1 LEU 80 HG -0.56 0.04 -0.31 -0.04 1.64 0.77 1hcvA1 LEU 80 HD13 0.05 0.02 -0.18 -0.04 0.93 0.78 1hcvA1 LEU 80 HD23 -0.56 -0.01 -0.14 -0.04 0.89 0.13 1hcvA1 GLN 81 H -0.07 0.82 0.26 -0.55 8.47 8.93 1hcvA1 GLN 81 HE21 -0.10 -0.05 -0.19 -0.04 6.97 6.59 1hcvA1 GLN 81 HE22 -0.10 0.04 -0.21 -0.04 7.69 7.38 1hcvA1 GLN 81 HA -0.19 0.12 0.93 -0.75 4.36 4.46 1hcvA1 GLN 81 HB2 -0.07 -0.03 0.04 -0.04 2.15 2.05 1hcvA1 GLN 81 HB3 -0.06 -0.03 0.19 -0.04 2.02 2.09 1hcvA1 GLN 81 HG2 -0.07 -0.02 -0.08 -0.04 2.40 2.20 1hcvA1 GLN 81 HG3 -0.10 0.04 -0.27 -0.04 2.39 2.02 1hcvA1 MET 82 H -0.34 0.72 0.35 -0.55 8.47 8.66 1hcvA1 MET 82 HA -0.72 0.15 0.98 -0.75 4.52 4.18 1hcvA1 MET 82 HB2 -0.51 -0.02 0.15 -0.04 2.15 1.72 1hcvA1 MET 82 HB3 -0.93 0.04 -0.05 -0.04 2.03 1.04 1hcvA1 MET 82 HG2 -1.82 -0.02 -0.23 -0.04 2.63 0.52 1hcvA1 MET 82 HG3 -0.77 0.06 -0.24 -0.04 2.56 1.57 1hcvA1 MET 82 HE3 -0.56 0.01 -0.18 -0.04 2.10 1.33 1hcvA1 ASN 82 H 0.05 0.52 0.19 -0.55 8.53 8.74 1hcvA1 ASN 82 HD21 -0.04 -0.08 -0.13 -0.04 7.03 6.73 1hcvA1 ASN 82 HD22 -0.02 0.11 -0.06 -0.04 7.74 7.72 1hcvA1 ASN 82 HA -0.05 0.11 0.96 -0.75 4.76 5.03 1hcvA1 ASN 82 HB2 0.02 0.17 0.07 -0.04 2.88 3.10 1hcvA1 ASN 82 HB3 -0.01 -0.06 0.07 -0.04 2.79 2.75 1hcvA1 SER 82 H -0.00 0.16 0.03 -0.55 8.46 8.10 1hcvA1 SER 82 HA 0.01 0.11 0.30 -0.75 4.49 4.15 1hcvA1 SER 82 HB2 0.03 0.12 -0.10 -0.04 3.95 3.96 1hcvA1 SER 82 HB3 0.01 -0.04 0.16 -0.04 3.93 4.02 1hcvA1 LEU 82 H 0.01 0.48 -0.25 -0.55 8.37 8.07 1hcvA1 LEU 82 HA 0.10 0.09 0.30 -0.75 4.35 4.09 1hcvA1 LEU 82 HB2 -0.00 0.03 -0.14 -0.04 1.64 1.49 1hcvA1 LEU 82 HB3 0.02 -0.02 -0.22 -0.04 1.64 1.38 1hcvA1 LEU 82 HG -0.02 0.04 -0.37 -0.04 1.64 1.25 1hcvA1 LEU 82 HD13 -0.12 -0.01 -0.30 -0.04 0.93 0.46 1hcvA1 LEU 82 HD23 0.05 -0.00 -0.16 -0.04 0.89 0.74 1hcvA1 LYS 83 H 0.07 0.19 0.14 -0.55 8.42 8.27 1hcvA1 LYS 83 HA 0.02 0.20 0.82 -0.75 4.32 4.60 1hcvA1 LYS 83 HB2 0.03 -0.08 0.00 -0.04 1.87 1.78 1hcvA1 LYS 83 HB3 0.02 -0.01 0.09 -0.04 1.79 1.85 1hcvA1 LYS 83 HG2 0.01 0.04 -0.10 -0.04 1.46 1.37 1hcvA1 LYS 83 HG3 0.03 0.17 -0.11 -0.04 1.46 1.51 1hcvA1 LYS 83 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.60 1hcvA1 LYS 83 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 1hcvA1 LYS 83 HE2 -0.01 0.13 0.00 -0.04 2.99 3.07 1hcvA1 LYS 83 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1hcvA1 PRO 84 HA 0.03 0.26 0.40 -0.51 4.44 4.63 1hcvA1 PRO 84 HB2 0.02 0.02 0.05 -0.04 2.28 2.33 1hcvA1 PRO 84 HB3 0.02 0.07 0.11 -0.04 2.02 2.17 1hcvA1 PRO 84 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 1hcvA1 PRO 84 HG3 0.01 0.04 -0.20 -0.04 2.03 1.84 1hcvA1 PRO 84 HD2 0.01 0.12 0.18 -0.04 3.68 3.95 1hcvA1 PRO 84 HD3 0.01 0.17 0.15 -0.04 3.65 3.94 1hcvA1 GLU 85 H 0.03 0.08 -0.40 -0.55 8.60 7.76 1hcvA1 GLU 85 HA 0.03 0.13 0.40 -0.75 4.29 4.09 1hcvA1 GLU 85 HB2 0.02 -0.00 -0.02 -0.04 2.09 2.05 1hcvA1 GLU 85 HB3 0.02 0.05 0.08 -0.04 1.99 2.09 1hcvA1 GLU 85 HG2 0.01 0.03 0.02 -0.04 2.34 2.35 1hcvA1 GLU 85 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 1hcvA1 ASP 86 H 0.07 0.51 -0.57 -0.55 8.40 7.85 1hcvA1 ASP 86 HA 0.13 0.13 0.62 -0.75 4.63 4.76 1hcvA1 ASP 86 HB2 0.13 0.10 0.02 -0.04 2.71 2.91 1hcvA1 ASP 86 HB3 0.28 -0.03 0.02 -0.04 2.70 2.93 1hcvA1 THR 87 H 0.08 0.35 -0.21 -0.55 8.28 7.94 1hcvA1 THR 87 HA 0.13 0.17 0.59 -0.75 4.39 4.52 1hcvA1 THR 87 HB 0.05 0.04 0.23 -0.04 4.32 4.60 1hcvA1 THR 87 HG23 0.05 -0.00 0.05 -0.04 1.22 1.27 1hcvA1 ALA 88 H 0.19 0.47 0.43 -0.55 8.40 8.94 1hcvA1 ALA 88 HA 0.03 0.04 0.43 -0.75 4.34 4.08 1hcvA1 ALA 88 HB3 -0.14 0.04 -0.33 -0.04 1.41 0.93 1hcvA1 VAL 89 H -0.02 0.59 0.24 -0.55 8.24 8.50 1hcvA1 VAL 89 HA 0.14 0.16 0.86 -0.75 4.13 4.55 1hcvA1 VAL 89 HB 0.01 0.01 0.17 -0.04 2.12 2.27 1hcvA1 VAL 89 HG13 0.08 -0.01 -0.19 -0.04 0.97 0.81 1hcvA1 VAL 89 HG23 0.04 -0.00 -0.04 -0.04 0.95 0.91 1hcvA1 TYR 90 H 0.37 0.76 0.37 -0.55 8.29 9.24 1hcvA1 TYR 90 HA 0.23 0.31 1.04 -0.75 4.56 5.38 1hcvA1 TYR 90 HB2 0.13 -0.02 0.13 -0.04 3.06 3.26 1hcvA1 TYR 90 HB3 0.30 -0.03 -0.03 -0.04 2.98 3.18 1hcvA1 TYR 90 HD2 0.08 0.02 -0.13 -0.04 7.15 7.07 1hcvA1 TYR 90 HE2 0.15 0.06 -0.07 -0.04 6.85 6.95 1hcvA1 THR 91 H 0.38 0.75 0.29 -0.55 8.28 9.15 1hcvA1 THR 91 HA 0.25 0.06 1.02 -0.75 4.39 4.97 1hcvA1 THR 91 HB 0.21 -0.02 -0.07 -0.04 4.32 4.40 1hcvA1 THR 91 HG23 0.18 0.03 -0.17 -0.04 1.22 1.22 1hcvA1 CYS 92 H -0.09 0.04 0.18 -0.55 8.50 8.07 1hcvA1 CYS 92 HA -0.55 0.37 1.08 -0.75 4.58 4.74 1hcvA1 CYS 92 HB2 -1.80 0.00 0.00 -0.04 2.97 1.13 1hcvA1 CYS 92 HB3 -0.46 0.00 0.10 -0.04 2.97 2.57 1hcvA1 GLY 93 H -0.29 0.65 0.40 -0.55 8.43 8.64 1hcvA1 GLY 93 HA2 -0.38 0.19 0.75 -0.51 4.01 4.06 1hcvA1 GLY 93 HA3 -0.74 0.03 0.39 -0.51 4.01 3.17 1hcvA1 ALA 94 H -0.37 0.55 0.38 -0.55 8.40 8.42 1hcvA1 ALA 94 HA -0.02 0.30 1.04 -0.75 4.34 4.91 1hcvA1 ALA 94 HB3 -0.16 0.00 0.03 -0.04 1.41 1.24 1hcvA1 GLY 95 H -0.29 0.59 0.44 -0.55 8.43 8.62 1hcvA1 GLY 95 HA2 -0.19 0.01 0.42 -0.51 4.01 3.74 1hcvA1 GLY 95 HA3 -0.43 0.37 0.78 -0.51 4.01 4.22 1hcvA1 GLU 96 H -0.26 0.43 0.30 -0.55 8.60 8.51 1hcvA1 GLU 96 HA -0.22 0.07 0.72 -0.75 4.29 4.11 1hcvA1 GLU 96 HB2 -0.07 0.05 0.16 -0.04 2.09 2.18 1hcvA1 GLU 96 HB3 -0.05 0.05 -0.06 -0.04 1.99 1.89 1hcvA1 GLU 96 HG2 -0.09 -0.07 -0.07 -0.04 2.34 2.06 1hcvA1 GLU 96 HG3 -0.08 0.03 -0.10 -0.04 2.34 2.14 1hcvA1 GLY 97 H -0.14 0.23 0.19 -0.55 8.43 8.17 1hcvA1 GLY 97 HA2 -0.10 0.05 0.34 -0.51 4.01 3.79 1hcvA1 GLY 97 HA3 -0.10 0.12 0.36 -0.51 4.01 3.87 1hcvA1 GLY 98 H -0.28 0.02 -0.27 -0.55 8.43 7.35 1hcvA1 GLY 98 HA2 -0.28 -0.02 0.16 -0.51 4.01 3.36 1hcvA1 GLY 98 HA3 -0.15 0.13 0.45 -0.51 4.01 3.93 1hcvA1 THR 99 H -0.38 0.19 -0.44 -0.55 8.28 7.11 1hcvA1 THR 99 HA -0.18 0.18 0.83 -0.75 4.39 4.46 1hcvA1 THR 99 HB -0.15 0.07 0.04 -0.04 4.32 4.23 1hcvA1 THR 99 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.01 1hcvA1 TRP 100 H 0.07 0.23 0.08 -0.55 7.97 7.81 1hcvA1 TRP 100 HE1 0.17 0.02 -0.21 -0.04 10.20 10.14 1hcvA1 TRP 100 HA -0.25 0.15 0.78 -0.75 4.62 4.54 1hcvA1 TRP 100 HB2 0.06 0.02 0.05 -0.04 3.23 3.31 1hcvA1 TRP 100 HB3 -0.89 0.04 -0.07 -0.04 3.23 2.27 1hcvA1 TRP 100 HD1 0.15 0.04 -0.11 -0.04 7.22 7.27 1hcvA1 TRP 100 HE3 -0.36 0.02 -0.50 -0.04 7.59 6.71 1hcvA1 TRP 100 HZ2 0.00 -0.01 -0.24 -0.04 7.44 7.15 1hcvA1 TRP 100 HZ3 -0.18 0.07 -0.49 -0.04 7.13 6.49 1hcvA1 TRP 100 HH2 -0.07 0.02 -0.43 -0.04 7.19 6.67 1hcvA1 ASP 101 H -0.17 0.51 0.43 -0.55 8.40 8.62 1hcvA1 ASP 101 HA 0.09 0.23 1.02 -0.75 4.63 5.21 1hcvA1 ASP 101 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 1hcvA1 ASP 101 HB3 -0.01 0.01 -0.11 -0.04 2.70 2.54 1hcvA1 SER 102 H -0.44 0.31 0.32 -0.55 8.46 8.11 1hcvA1 SER 102 HA -0.07 0.21 0.93 -0.75 4.49 4.81 1hcvA1 SER 102 HB2 -0.10 0.04 -0.07 -0.04 3.95 3.78 1hcvA1 SER 102 HB3 -0.18 -0.10 0.08 -0.04 3.93 3.69 1hcvA1 TRP 103 H 0.11 0.26 0.23 -0.55 7.97 8.01 1hcvA1 TRP 103 HE1 -0.03 0.09 -0.25 -0.04 10.20 9.97 1hcvA1 TRP 103 HA -0.08 0.20 1.09 -0.75 4.62 5.07 1hcvA1 TRP 103 HB2 -0.06 0.02 0.04 -0.04 3.23 3.19 1hcvA1 TRP 103 HB3 -0.10 0.07 0.06 -0.04 3.23 3.23 1hcvA1 TRP 103 HD1 -0.04 0.05 -0.25 -0.04 7.22 6.94 1hcvA1 TRP 103 HE3 -0.27 0.05 -0.18 -0.04 7.59 7.15 1hcvA1 TRP 103 HZ2 -0.13 0.04 -0.12 -0.04 7.44 7.19 1hcvA1 TRP 103 HZ3 -1.83 -0.03 -0.24 -0.04 7.13 5.00 1hcvA1 TRP 103 HH2 -1.53 -0.03 -0.16 -0.04 7.19 5.43 1hcvA1 GLY 104 H 0.16 0.51 0.29 -0.55 8.43 8.84 1hcvA1 GLY 104 HA2 0.04 0.31 0.78 -0.51 4.01 4.64 1hcvA1 GLY 104 HA3 0.02 -0.15 0.37 -0.51 4.01 3.75 1hcvA1 GLN 105 H 0.05 0.09 0.25 -0.55 8.47 8.32 1hcvA1 GLN 105 HE21 0.03 -0.00 0.05 -0.04 6.97 7.00 1hcvA1 GLN 105 HE22 0.03 0.02 0.10 -0.04 7.69 7.80 1hcvA1 GLN 105 HA 0.05 0.19 0.68 -0.75 4.36 4.52 1hcvA1 GLN 105 HB2 0.05 -0.00 0.18 -0.04 2.15 2.34 1hcvA1 GLN 105 HB3 0.04 0.03 0.15 -0.04 2.02 2.19 1hcvA1 GLN 105 HG2 0.03 0.04 0.05 -0.04 2.40 2.48 1hcvA1 GLN 105 HG3 0.04 -0.01 0.13 -0.04 2.39 2.51 1hcvA1 GLY 106 H 0.10 -0.14 -0.03 -0.55 8.43 7.81 1hcvA1 GLY 106 HA2 0.17 0.12 0.35 -0.51 4.01 4.14 1hcvA1 GLY 106 HA3 0.10 0.18 0.59 -0.51 4.01 4.36 1hcvA1 THR 107 H 0.23 0.54 0.29 -0.55 8.28 8.79 1hcvA1 THR 107 HA 0.11 0.14 0.70 -0.75 4.39 4.59 1hcvA1 THR 107 HB 0.17 0.02 -0.17 -0.04 4.32 4.31 1hcvA1 THR 107 HG23 0.23 0.05 -0.04 -0.04 1.22 1.42 1hcvA1 GLN 108 H 0.08 0.16 0.14 -0.55 8.47 8.30 1hcvA1 GLN 108 HE21 0.06 -0.02 -0.14 -0.04 6.97 6.83 1hcvA1 GLN 108 HE22 0.06 0.01 -0.36 -0.04 7.69 7.36 1hcvA1 GLN 108 HA 0.13 0.22 0.97 -0.75 4.36 4.93 1hcvA1 GLN 108 HB2 0.06 0.02 0.02 -0.04 2.15 2.21 1hcvA1 GLN 108 HB3 0.05 -0.03 0.10 -0.04 2.02 2.10 1hcvA1 GLN 108 HG2 0.04 -0.01 -0.12 -0.04 2.40 2.27 1hcvA1 GLN 108 HG3 0.05 -0.02 -0.46 -0.04 2.39 1.93 1hcvA1 VAL 109 H 0.16 0.63 0.34 -0.55 8.24 8.83 1hcvA1 VAL 109 HA 0.00 0.11 0.97 -0.75 4.13 4.46 1hcvA1 VAL 109 HB 0.17 0.08 0.20 -0.04 2.12 2.53 1hcvA1 VAL 109 HG13 -0.10 -0.00 -0.21 -0.04 0.97 0.61 1hcvA1 VAL 109 HG23 -0.25 -0.01 -0.17 -0.04 0.95 0.49 1hcvA1 THR 110 H 0.02 0.70 0.22 -0.55 8.28 8.67 1hcvA1 THR 110 HA 0.05 0.15 1.03 -0.75 4.39 4.86 1hcvA1 THR 110 HB 0.02 -0.04 0.09 -0.04 4.32 4.34 1hcvA1 THR 110 HG23 0.02 0.00 -0.13 -0.04 1.22 1.07 1hcvA1 VAL 111 H 0.04 0.23 0.10 -0.55 8.24 8.05 1hcvA1 VAL 111 HA 0.01 0.37 0.93 -0.75 4.13 4.68 1hcvA1 VAL 111 HB 0.03 -0.03 -0.14 -0.04 2.12 1.95 1hcvA1 VAL 111 HG13 0.01 0.00 -0.59 -0.04 0.97 0.35 1hcvA1 VAL 111 HG23 0.03 0.00 -0.35 -0.04 0.95 0.59 1hcvA1 SER 112 H 0.01 0.47 0.24 -0.55 8.46 8.63 1hcvA1 SER 112 HA 0.01 0.21 0.92 -0.75 4.49 4.88 1hcvA1 SER 112 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 1hcvA1 SER 112 HB3 0.01 0.04 -0.06 -0.04 3.93 3.87 1hcvA1 SER 113 H 0.01 0.18 0.09 -0.55 8.46 8.18 1hcvA1 SER 113 HA 0.00 0.13 0.41 -0.75 4.49 4.28 1hcvA1 SER 113 HB2 0.00 0.02 0.12 -0.04 3.95 4.04 1hcvA1 SER 113 HB3 0.00 0.05 0.10 -0.04 3.93 4.04