============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 11 1.040 26.805 41.117 32.199 -99.200 -91.000 TRP6 11 1.020 24.879 42.382 31.628 -99.200 -91.000 HIS 21 0.900 23.496 42.499 23.435 -99.200 -91.000 PHE 26 1.000 16.084 51.532 29.383 -99.200 -91.000 PHE 30 1.000 10.777 54.208 26.748 -99.200 -91.000 PHE 40 1.000 14.119 57.290 30.681 -99.200 -91.000 TYR 42 0.840 17.522 62.653 29.409 -99.200 -91.000 PHE 47 1.000 13.355 61.407 24.847 -99.200 -91.000 PHE 59 1.000 16.069 56.303 26.430 -99.200 -91.000 HIS 62 0.900 18.461 55.495 32.243 -99.200 -91.000 TYR 86 0.840 25.163 52.556 42.698 -99.200 -91.000 HIS 94 0.900 16.388 55.169 38.833 -99.200 -91.000 PHE 104 1.000 13.097 50.768 39.014 -99.200 -91.000 TYR 113 0.840 11.892 41.133 24.010 -99.200 -91.000 PHE 123 1.000 16.670 33.833 29.316 -99.200 -91.000 TRP 131 1.040 20.479 36.440 33.706 -99.200 -91.000 TRP6 131 1.020 21.502 38.529 34.098 -99.200 -91.000 TYR 135 0.840 15.110 43.621 37.631 -99.200 -91.000 TRP 146 1.040 10.016 53.964 45.216 -99.200 -91.000 TRP6 146 1.020 11.868 53.105 44.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vryA1 ARG 3 HA -0.05 0.01 0.21 -0.75 4.34 3.76 2vryA1 PRO 4 HA -0.02 0.16 0.84 -0.51 4.44 4.91 2vryA1 PRO 4 HB2 -0.02 0.01 0.02 -0.04 2.28 2.25 2vryA1 PRO 4 HB3 -0.02 0.06 0.15 -0.04 2.02 2.17 2vryA1 PRO 4 HG2 -0.03 -0.02 0.12 -0.04 2.03 2.06 2vryA1 PRO 4 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 2vryA1 PRO 4 HD2 -0.03 0.26 0.23 -0.04 3.68 4.10 2vryA1 PRO 4 HD3 -0.02 0.12 0.11 -0.04 3.65 3.82 2vryA1 GLU 5 H -0.04 0.35 0.03 -0.55 8.60 8.38 2vryA1 GLU 5 HA -0.04 0.03 0.49 -0.75 4.29 4.01 2vryA1 GLU 5 HB2 -0.07 -0.01 0.13 -0.04 2.09 2.10 2vryA1 GLU 5 HB3 -0.04 0.02 0.09 -0.04 1.99 2.02 2vryA1 SER 6 H -0.06 0.17 -0.68 -0.55 8.46 7.34 2vryA1 SER 6 HA -0.13 0.10 0.52 -0.75 4.49 4.22 2vryA1 SER 6 HB2 -0.05 0.24 0.04 -0.04 3.95 4.14 2vryA1 SER 6 HB3 -0.07 -0.00 -0.04 -0.04 3.93 3.78 2vryA1 GLU 7 H -0.04 0.33 -0.29 -0.55 8.60 8.06 2vryA1 GLU 7 HA -0.01 0.08 0.61 -0.75 4.29 4.22 2vryA1 GLU 7 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 2vryA1 GLU 7 HB3 -0.01 0.10 0.07 -0.04 1.99 2.11 2vryA1 GLU 7 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 2vryA1 GLU 7 HG3 0.01 -0.04 -0.06 -0.04 2.34 2.21 2vryA1 LEU 8 H -0.03 0.15 -0.20 -0.55 8.37 7.74 2vryA1 LEU 8 HA 0.04 0.05 0.41 -0.75 4.35 4.10 2vryA1 LEU 8 HB2 -0.05 0.12 0.17 -0.04 1.64 1.84 2vryA1 LEU 8 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 2vryA1 LEU 8 HG -0.01 0.05 0.01 -0.04 1.64 1.65 2vryA1 LEU 8 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.68 2vryA1 LEU 8 HD23 0.02 0.00 -0.00 -0.04 0.89 0.87 2vryA1 ILE 9 H -0.13 0.46 -0.32 -0.55 8.25 7.71 2vryA1 ILE 9 HA -0.33 0.03 0.43 -0.75 4.18 3.55 2vryA1 ILE 9 HB -0.28 0.15 0.15 -0.04 1.89 1.87 2vryA1 ILE 9 HG12 -0.33 0.28 0.07 -0.04 1.49 1.46 2vryA1 ILE 9 HG13 -0.50 0.00 -0.03 -0.04 1.21 0.64 2vryA1 ILE 9 HG23 -0.82 -0.01 -0.14 -0.04 0.93 -0.08 2vryA1 ILE 9 HD13 -1.13 -0.04 -0.26 -0.04 0.88 -0.60 2vryA1 ARG 10 H -0.04 0.49 -0.14 -0.55 8.46 8.21 2vryA1 ARG 10 HA 0.12 0.01 0.34 -0.75 4.34 4.06 2vryA1 ARG 10 HB2 0.01 0.10 0.28 -0.04 1.90 2.25 2vryA1 ARG 10 HB3 0.05 -0.02 0.03 -0.04 1.80 1.82 2vryA1 ARG 10 HG2 0.05 -0.04 0.01 -0.04 1.67 1.65 2vryA1 ARG 10 HG3 0.01 -0.00 0.02 -0.04 1.67 1.66 2vryA1 ARG 10 HD2 -0.01 0.02 0.00 -0.04 3.22 3.19 2vryA1 ARG 10 HD3 -0.03 0.07 -0.02 -0.04 3.22 3.20 2vryA1 GLN 11 H 0.08 0.74 -0.08 -0.55 8.47 8.67 2vryA1 GLN 11 HA 0.09 0.01 0.32 -0.75 4.36 4.03 2vryA1 GLN 11 HB2 0.08 0.07 0.12 -0.04 2.15 2.37 2vryA1 GLN 11 HB3 0.07 -0.02 0.01 -0.04 2.02 2.04 2vryA1 GLN 11 HG2 0.04 0.06 0.04 -0.04 2.40 2.50 2vryA1 GLN 11 HG3 0.04 -0.03 0.01 -0.04 2.39 2.37 2vryA1 GLN 11 HE21 0.04 0.00 -0.04 -0.04 6.97 6.93 2vryA1 GLN 11 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 2vryA1 SER 12 H 0.22 0.44 -0.19 -0.55 8.46 8.39 2vryA1 SER 12 HA 0.19 0.03 0.46 -0.75 4.49 4.41 2vryA1 SER 12 HB2 0.40 -0.07 0.04 -0.04 3.95 4.28 2vryA1 SER 12 HB3 0.33 0.01 0.14 -0.04 3.93 4.37 2vryA1 TRP 13 H 0.52 0.59 -0.21 -0.55 7.97 8.31 2vryA1 TRP 13 HA 0.19 -0.00 0.48 -0.75 4.62 4.53 2vryA1 TRP 13 HB2 0.54 0.03 0.06 -0.04 3.23 3.82 2vryA1 TRP 13 HB3 0.17 0.14 0.08 -0.04 3.23 3.58 2vryA1 TRP 13 HD1 0.08 0.05 -0.10 -0.04 7.22 7.22 2vryA1 TRP 13 HE1 0.07 0.00 -0.00 -0.04 10.20 10.23 2vryA1 TRP 13 HE3 0.12 0.04 -0.04 -0.04 7.59 7.66 2vryA1 TRP 13 HZ2 0.07 0.09 0.00 -0.04 7.44 7.56 2vryA1 TRP 13 HZ3 -0.12 0.00 -0.07 -0.04 7.13 6.90 2vryA1 TRP 13 HH2 0.04 -0.02 -0.02 -0.04 7.19 7.15 2vryA1 ARG 14 H 0.17 0.39 -0.34 -0.55 8.46 8.13 2vryA1 ARG 14 HA -0.05 -0.01 0.24 -0.75 4.34 3.76 2vryA1 ARG 14 HB2 0.08 0.12 0.15 -0.04 1.90 2.20 2vryA1 ARG 14 HB3 0.02 0.05 0.09 -0.04 1.80 1.92 2vryA1 ARG 14 HG2 -0.01 -0.02 -0.06 -0.04 1.67 1.53 2vryA1 ARG 14 HG3 0.02 -0.03 0.02 -0.04 1.67 1.64 2vryA1 VAL 15 H -0.04 0.28 -0.21 -0.55 8.24 7.73 2vryA1 VAL 15 HA -0.10 0.02 0.38 -0.75 4.13 3.68 2vryA1 VAL 15 HB -0.02 -0.01 0.09 -0.04 2.12 2.14 2vryA1 VAL 15 HG13 -0.06 0.08 0.03 -0.04 0.97 0.98 2vryA1 VAL 15 HG23 -0.03 0.00 -0.07 -0.04 0.95 0.81 2vryA1 VAL 16 H -0.39 0.28 -0.27 -0.55 8.24 7.31 2vryA1 VAL 16 HA -1.27 0.07 0.24 -0.75 4.13 2.40 2vryA1 VAL 16 HB -0.82 -0.08 0.01 -0.04 2.12 1.19 2vryA1 VAL 16 HG13 -0.31 0.02 -0.04 -0.04 0.97 0.60 2vryA1 VAL 16 HG23 -0.80 0.03 0.05 -0.04 0.95 0.18 2vryA1 SER 17 H -0.80 0.63 -0.10 -0.55 8.46 7.63 2vryA1 SER 17 HA -0.62 -0.03 0.30 -0.75 4.49 3.38 2vryA1 SER 17 HB2 -0.22 -0.07 0.06 -0.04 3.95 3.68 2vryA1 SER 17 HB3 -1.30 -0.00 0.04 -0.04 3.93 2.63 2vryA1 ARG 18 H -0.29 0.34 -0.51 -0.55 8.46 7.44 2vryA1 ARG 18 HA -0.09 0.03 0.52 -0.75 4.34 4.05 2vryA1 ARG 18 HB2 -0.11 0.20 0.08 -0.04 1.90 2.02 2vryA1 ARG 18 HB3 -0.06 -0.08 0.05 -0.04 1.80 1.67 2vryA1 ARG 18 HG2 -0.06 -0.09 0.03 -0.04 1.67 1.51 2vryA1 ARG 18 HG3 -0.11 0.09 0.02 -0.04 1.67 1.63 2vryA1 ARG 18 HD2 -0.09 0.12 0.08 -0.04 3.22 3.29 2vryA1 ARG 18 HD3 -0.05 -0.08 0.02 -0.04 3.22 3.07 2vryA1 SER 19 H -0.17 0.41 -0.35 -0.55 8.46 7.80 2vryA1 SER 19 HA -0.01 0.15 0.67 -0.75 4.49 4.55 2vryA1 SER 19 HB2 0.04 -0.17 0.17 -0.04 3.95 3.95 2vryA1 SER 19 HB3 0.02 0.12 -0.02 -0.04 3.93 4.01 2vryA1 PRO 20 HA -0.08 0.14 0.38 -0.51 4.44 4.37 2vryA1 PRO 20 HB2 0.03 -0.01 -0.03 -0.04 2.28 2.23 2vryA1 PRO 20 HB3 -0.04 0.08 0.07 -0.04 2.02 2.09 2vryA1 PRO 20 HG2 0.00 -0.08 0.07 -0.04 2.03 1.98 2vryA1 PRO 20 HG3 -0.00 0.10 0.05 -0.04 2.03 2.14 2vryA1 PRO 20 HD2 -0.03 0.11 -0.03 -0.04 3.68 3.70 2vryA1 PRO 20 HD3 -0.09 0.53 -0.18 -0.04 3.65 3.87 2vryA1 LEU 21 H 0.02 0.18 -0.14 -0.55 8.37 7.87 2vryA1 LEU 21 HA 0.03 0.09 0.41 -0.75 4.35 4.12 2vryA1 LEU 21 HB2 0.01 0.03 0.05 -0.04 1.64 1.69 2vryA1 LEU 21 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 2vryA1 LEU 21 HG 0.01 0.00 -0.22 -0.04 1.64 1.39 2vryA1 LEU 21 HD13 -0.01 0.00 0.04 -0.04 0.93 0.93 2vryA1 LEU 21 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 2vryA1 GLU 22 H 0.02 0.15 -0.18 -0.55 8.60 8.04 2vryA1 GLU 22 HA -0.03 0.05 0.43 -0.75 4.29 3.99 2vryA1 GLU 22 HB2 -0.01 0.12 0.14 -0.04 2.09 2.30 2vryA1 GLU 22 HB3 -0.15 0.00 -0.02 -0.04 1.99 1.78 2vryA1 GLU 22 HG2 -0.04 0.01 0.03 -0.04 2.34 2.30 2vryA1 GLU 22 HG3 -0.02 -0.07 0.03 -0.04 2.34 2.24 2vryA1 HIS 23 H 0.15 0.48 -0.11 -0.55 8.41 8.38 2vryA1 HIS 23 HA -0.06 0.07 0.57 -0.75 4.63 4.45 2vryA1 HIS 23 HB2 -0.12 0.10 0.12 -0.04 3.26 3.33 2vryA1 HIS 23 HB3 -0.11 -0.05 -0.02 -0.04 3.20 2.98 2vryA1 HIS 23 HD2 -0.15 0.01 -0.01 -0.04 6.97 6.77 2vryA1 HIS 23 HE1 -0.10 0.01 0.00 -0.04 7.75 7.61 2vryA1 GLY 24 H 0.10 0.70 -0.07 -0.55 8.43 8.60 2vryA1 GLY 24 HA2 0.14 -0.02 0.44 -0.51 4.01 4.06 2vryA1 GLY 24 HA3 0.14 0.10 0.30 -0.51 4.01 4.03 2vryA1 THR 25 H 0.06 0.52 -0.34 -0.55 8.28 7.97 2vryA1 THR 25 HA 0.16 -0.02 0.50 -0.75 4.39 4.28 2vryA1 THR 25 HB 0.02 0.19 0.17 -0.04 4.32 4.67 2vryA1 THR 25 HG23 0.05 -0.03 -0.09 -0.04 1.22 1.12 2vryA1 VAL 26 H 0.02 0.41 -0.17 -0.55 8.24 7.95 2vryA1 VAL 26 HA 0.05 -0.01 0.49 -0.75 4.13 3.91 2vryA1 VAL 26 HB -0.02 0.22 0.20 -0.04 2.12 2.48 2vryA1 VAL 26 HG13 0.08 -0.01 -0.12 -0.04 0.97 0.88 2vryA1 VAL 26 HG23 -0.07 0.05 0.08 -0.04 0.95 0.97 2vryA1 LEU 27 H 0.04 0.46 -0.13 -0.55 8.37 8.19 2vryA1 LEU 27 HA -0.04 0.08 0.40 -0.75 4.35 4.03 2vryA1 LEU 27 HB2 -0.04 0.04 0.08 -0.04 1.64 1.69 2vryA1 LEU 27 HB3 -0.06 0.10 0.13 -0.04 1.64 1.78 2vryA1 LEU 27 HG -0.19 -0.03 -0.36 -0.04 1.64 1.02 2vryA1 LEU 27 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.78 2vryA1 LEU 27 HD23 -0.71 -0.02 -0.24 -0.04 0.89 -0.12 2vryA1 PHE 28 H 0.16 0.62 -0.09 -0.55 8.34 8.48 2vryA1 PHE 28 HA -0.20 0.01 0.59 -0.75 4.62 4.27 2vryA1 PHE 28 HB2 0.05 0.11 0.11 -0.04 3.15 3.38 2vryA1 PHE 28 HB3 0.03 -0.05 -0.04 -0.04 3.06 2.97 2vryA1 PHE 28 HD2 -0.17 0.13 0.03 -0.04 7.28 7.23 2vryA1 PHE 28 HE2 0.16 -0.00 -0.03 -0.04 7.38 7.46 2vryA1 PHE 28 HZ 0.26 -0.00 -0.07 -0.04 7.32 7.47 2vryA1 ALA 29 H 0.11 0.73 -0.08 -0.55 8.40 8.61 2vryA1 ALA 29 HA 0.14 -0.04 0.48 -0.75 4.34 4.17 2vryA1 ALA 29 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 2vryA1 ARG 30 H -0.04 0.66 -0.15 -0.55 8.46 8.38 2vryA1 ARG 30 HA -0.21 -0.01 0.41 -0.75 4.34 3.77 2vryA1 ARG 30 HB2 -0.30 0.02 0.11 -0.04 1.90 1.70 2vryA1 ARG 30 HB3 -0.16 0.18 0.19 -0.04 1.80 1.97 2vryA1 ARG 30 HG2 -0.49 -0.01 0.00 -0.04 1.67 1.13 2vryA1 ARG 30 HG3 -0.30 -0.03 -0.24 -0.04 1.67 1.06 2vryA1 ARG 30 HD2 -0.43 -0.05 0.05 -0.04 3.22 2.75 2vryA1 ARG 30 HD3 -1.31 0.01 0.00 -0.04 3.22 1.88 2vryA1 LEU 31 H -0.22 0.55 -0.13 -0.55 8.37 8.01 2vryA1 LEU 31 HA -0.17 -0.00 0.35 -0.75 4.35 3.77 2vryA1 LEU 31 HB2 -0.40 0.05 0.09 -0.04 1.64 1.34 2vryA1 LEU 31 HB3 -0.47 0.10 0.17 -0.04 1.64 1.40 2vryA1 LEU 31 HG -0.16 0.01 -0.22 -0.04 1.64 1.23 2vryA1 LEU 31 HD13 -0.14 -0.01 -0.12 -0.04 0.93 0.61 2vryA1 LEU 31 HD23 -0.20 -0.01 -0.06 -0.04 0.89 0.58 2vryA1 PHE 32 H -0.13 0.55 -0.17 -0.55 8.34 8.04 2vryA1 PHE 32 HA 0.05 0.08 0.23 -0.75 4.62 4.22 2vryA1 PHE 32 HB2 0.02 0.09 0.09 -0.04 3.15 3.31 2vryA1 PHE 32 HB3 0.01 -0.08 0.02 -0.04 3.06 2.97 2vryA1 PHE 32 HD2 0.06 0.01 -0.06 -0.04 7.28 7.25 2vryA1 PHE 32 HE2 0.00 -0.01 -0.21 -0.04 7.38 7.12 2vryA1 PHE 32 HZ 0.00 0.01 -0.06 -0.04 7.32 7.24 2vryA1 ALA 33 H 0.05 0.47 -0.25 -0.55 8.40 8.12 2vryA1 ALA 33 HA 0.03 0.00 0.58 -0.75 4.34 4.20 2vryA1 ALA 33 HB3 -0.05 0.01 0.09 -0.04 1.41 1.43 2vryA1 LEU 34 H -0.03 0.39 -0.27 -0.55 8.37 7.91 2vryA1 LEU 34 HA -0.03 0.08 0.64 -0.75 4.35 4.28 2vryA1 LEU 34 HB2 -0.06 0.09 0.10 -0.04 1.64 1.72 2vryA1 LEU 34 HB3 -0.05 -0.09 0.02 -0.04 1.64 1.48 2vryA1 LEU 34 HG -0.14 0.16 -0.00 -0.04 1.64 1.62 2vryA1 LEU 34 HD13 -0.13 -0.03 -0.09 -0.04 0.93 0.65 2vryA1 LEU 34 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.70 2vryA1 GLU 35 H 0.05 0.48 -0.15 -0.55 8.60 8.43 2vryA1 GLU 35 HA 0.04 0.15 0.86 -0.75 4.29 4.59 2vryA1 GLU 35 HB2 0.01 0.00 -0.13 -0.04 2.09 1.93 2vryA1 GLU 35 HB3 0.06 0.03 0.17 -0.04 1.99 2.20 2vryA1 GLU 35 HG2 0.07 -0.17 0.00 -0.04 2.34 2.20 2vryA1 GLU 35 HG3 0.03 0.06 0.06 -0.04 2.34 2.45 2vryA1 PRO 36 HA 0.14 0.08 0.49 -0.51 4.44 4.65 2vryA1 PRO 36 HB2 0.03 -0.01 0.01 -0.04 2.28 2.26 2vryA1 PRO 36 HB3 0.02 -0.00 0.14 -0.04 2.02 2.14 2vryA1 PRO 36 HG2 0.02 -0.01 0.05 -0.04 2.03 2.05 2vryA1 PRO 36 HG3 0.03 0.14 0.06 -0.04 2.03 2.22 2vryA1 PRO 36 HD2 0.04 0.05 0.07 -0.04 3.68 3.80 2vryA1 PRO 36 HD3 0.04 0.24 -0.51 -0.04 3.65 3.38 2vryA1 SER 37 H 0.07 0.10 -0.42 -0.55 8.46 7.67 2vryA1 SER 37 HA 0.04 0.09 0.28 -0.75 4.49 4.14 2vryA1 SER 37 HB2 0.04 0.03 0.08 -0.04 3.95 4.06 2vryA1 SER 37 HB3 0.03 0.00 0.05 -0.04 3.93 3.98 2vryA1 LEU 38 H 0.18 0.44 -0.36 -0.55 8.37 8.09 2vryA1 LEU 38 HA 0.15 0.11 0.72 -0.75 4.35 4.58 2vryA1 LEU 38 HB2 0.45 0.12 0.00 -0.04 1.64 2.17 2vryA1 LEU 38 HB3 0.40 -0.05 -0.01 -0.04 1.64 1.94 2vryA1 LEU 38 HG 0.11 -0.05 0.01 -0.04 1.64 1.67 2vryA1 LEU 38 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 2vryA1 LEU 38 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 2vryA1 LEU 39 H 0.11 0.48 -0.15 -0.55 8.37 8.26 2vryA1 LEU 39 HA 0.04 -0.02 0.30 -0.75 4.35 3.91 2vryA1 LEU 39 HB2 -0.58 -0.04 0.10 -0.04 1.64 1.08 2vryA1 LEU 39 HB3 -0.13 0.16 0.09 -0.04 1.64 1.72 2vryA1 LEU 39 HG -0.03 0.03 -0.23 -0.04 1.64 1.37 2vryA1 LEU 39 HD13 -0.83 -0.04 -0.05 -0.04 0.93 -0.03 2vryA1 LEU 39 HD23 -0.19 -0.04 -0.46 -0.04 0.89 0.16 2vryA1 PRO 40 HA -0.02 0.01 0.38 -0.51 4.44 4.30 2vryA1 PRO 40 HB2 -0.01 0.08 -0.12 -0.04 2.28 2.18 2vryA1 PRO 40 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.97 2vryA1 PRO 40 HG2 0.01 0.05 0.01 -0.04 2.03 2.06 2vryA1 PRO 40 HG3 -0.01 -0.00 0.01 -0.04 2.03 1.99 2vryA1 PRO 40 HD2 0.05 0.41 -0.34 -0.04 3.68 3.76 2vryA1 PRO 40 HD3 0.01 0.09 0.02 -0.04 3.65 3.73 2vryA1 LEU 41 H 0.06 0.42 -0.53 -0.55 8.37 7.77 2vryA1 LEU 41 HA -0.09 0.13 0.51 -0.75 4.35 4.14 2vryA1 LEU 41 HB2 -0.16 0.06 0.04 -0.04 1.64 1.55 2vryA1 LEU 41 HB3 -0.18 -0.01 0.02 -0.04 1.64 1.43 2vryA1 LEU 41 HG 0.02 0.02 0.01 -0.04 1.64 1.65 2vryA1 LEU 41 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 2vryA1 LEU 41 HD23 -0.01 0.04 -0.04 -0.04 0.89 0.84 2vryA1 PHE 42 H 0.19 0.35 -0.26 -0.55 8.34 8.07 2vryA1 PHE 42 HA -0.25 0.10 0.72 -0.75 4.62 4.43 2vryA1 PHE 42 HB2 0.29 0.07 0.22 -0.04 3.15 3.69 2vryA1 PHE 42 HB3 0.30 -0.10 0.05 -0.04 3.06 3.26 2vryA1 PHE 42 HD2 0.28 0.06 -0.00 -0.04 7.28 7.58 2vryA1 PHE 42 HE2 -0.27 -0.02 -0.08 -0.04 7.38 6.96 2vryA1 PHE 42 HZ 0.23 -0.03 -0.08 -0.04 7.32 7.41 2vryA1 GLN 43 H -0.38 0.36 0.02 -0.55 8.47 7.92 2vryA1 GLN 43 HA -0.31 0.32 0.60 -0.75 4.36 4.20 2vryA1 GLN 43 HB2 -0.17 0.19 -0.08 -0.04 2.15 2.04 2vryA1 GLN 43 HB3 -0.19 -0.03 0.14 -0.04 2.02 1.91 2vryA1 GLN 43 HG2 -0.13 -0.09 -0.25 -0.04 2.40 1.88 2vryA1 GLN 43 HG3 -0.12 0.05 -0.22 -0.04 2.39 2.06 2vryA1 TYR 44 H -0.21 0.42 0.19 -0.55 8.29 8.14 2vryA1 TYR 44 HA -0.01 0.15 0.89 -0.75 4.56 4.84 2vryA1 TYR 44 HB2 -0.03 0.02 0.06 -0.04 3.06 3.07 2vryA1 TYR 44 HB3 0.03 -0.03 -0.01 -0.04 2.98 2.94 2vryA1 TYR 44 HD2 0.11 0.03 -0.06 -0.04 7.15 7.19 2vryA1 TYR 44 HE2 0.36 0.02 -0.11 -0.04 6.85 7.08 2vryA1 ASN 45 H 0.10 0.18 0.12 -0.55 8.53 8.39 2vryA1 ASN 45 HA 0.03 0.05 0.32 -0.75 4.76 4.41 2vryA1 ASN 45 HB2 0.06 -0.05 -0.05 -0.04 2.88 2.80 2vryA1 ASN 45 HB3 0.05 0.17 -0.05 -0.04 2.79 2.92 2vryA1 ASN 45 HD21 0.02 -0.00 0.04 -0.04 7.03 7.04 2vryA1 ASN 45 HD22 0.02 0.01 0.05 -0.04 7.74 7.78 2vryA1 GLY 46 H -0.02 0.07 -0.33 -0.55 8.43 7.61 2vryA1 GLY 46 HA2 -0.04 0.03 0.18 -0.51 4.01 3.67 2vryA1 GLY 46 HA3 -0.02 0.04 0.19 -0.51 4.01 3.71 2vryA1 ARG 47 H -0.07 0.26 -0.52 -0.55 8.46 7.57 2vryA1 ARG 47 HA -0.07 0.18 0.93 -0.75 4.34 4.62 2vryA1 ARG 47 HB2 -0.07 0.02 -0.03 -0.04 1.90 1.78 2vryA1 ARG 47 HB3 -0.06 -0.04 0.03 -0.04 1.80 1.69 2vryA1 ARG 47 HG2 -0.02 0.32 -0.16 -0.04 1.67 1.76 2vryA1 ARG 47 HG3 -0.01 -0.08 -0.02 -0.04 1.67 1.53 2vryA1 ARG 47 HD2 -0.02 -0.07 0.01 -0.04 3.22 3.10 2vryA1 ARG 47 HD3 -0.03 0.10 -0.04 -0.04 3.22 3.22 2vryA1 GLN 48 H -0.09 0.16 0.13 -0.55 8.47 8.12 2vryA1 GLN 48 HA -0.24 0.22 0.72 -0.75 4.36 4.31 2vryA1 GLN 48 HB2 -0.08 0.03 -0.04 -0.04 2.15 2.01 2vryA1 GLN 48 HB3 -0.06 -0.07 0.03 -0.04 2.02 1.89 2vryA1 GLN 48 HG2 -0.04 0.16 -0.17 -0.04 2.40 2.31 2vryA1 GLN 48 HG3 -0.07 0.04 0.03 -0.04 2.39 2.35 2vryA1 GLN 48 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 2vryA1 GLN 48 HE22 -0.02 0.05 -0.04 -0.04 7.69 7.64 2vryA1 PHE 49 H -0.31 0.29 0.07 -0.55 8.34 7.84 2vryA1 PHE 49 HA -0.06 0.02 0.57 -0.75 4.62 4.40 2vryA1 PHE 49 HB2 -0.18 0.09 -0.01 -0.04 3.15 3.01 2vryA1 PHE 49 HB3 -0.18 -0.06 -0.10 -0.04 3.06 2.67 2vryA1 PHE 49 HD2 -0.11 0.03 -0.01 -0.04 7.28 7.14 2vryA1 PHE 49 HE2 0.06 -0.02 0.00 -0.04 7.38 7.39 2vryA1 PHE 49 HZ 0.27 -0.13 0.03 -0.04 7.32 7.45 2vryA1 SER 50 H 0.08 0.07 0.16 -0.55 8.46 8.23 2vryA1 SER 50 HA -0.00 0.00 0.57 -0.75 4.49 4.31 2vryA1 SER 50 HB2 0.01 0.00 0.10 -0.04 3.95 4.02 2vryA1 SER 50 HB3 0.00 0.00 0.14 -0.04 3.93 4.04 2vryA1 SER 51 H -0.04 0.05 0.08 -0.55 8.46 8.00 2vryA1 SER 51 HA -0.08 0.00 0.93 -0.75 4.49 4.59 2vryA1 SER 51 HB2 -0.07 0.00 0.02 -0.04 3.95 3.86 2vryA1 SER 51 HB3 -0.06 0.00 0.09 -0.04 3.93 3.92 2vryA1 PRO 52 HA -0.45 0.13 0.45 -0.51 4.44 4.06 2vryA1 PRO 52 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 2vryA1 PRO 52 HB3 0.08 0.10 0.08 -0.04 2.02 2.23 2vryA1 PRO 52 HG2 -0.00 0.12 0.04 -0.04 2.03 2.15 2vryA1 PRO 52 HG3 -0.11 0.13 0.06 -0.04 2.03 2.07 2vryA1 PRO 52 HD2 -0.06 0.09 0.20 -0.04 3.68 3.86 2vryA1 PRO 52 HD3 -0.09 0.23 0.22 -0.04 3.65 3.96 2vryA1 GLU 53 H -0.09 0.14 -0.19 -0.55 8.60 7.91 2vryA1 GLU 53 HA -0.09 0.11 0.36 -0.75 4.29 3.92 2vryA1 GLU 53 HB2 -0.06 0.06 0.04 -0.04 2.09 2.09 2vryA1 GLU 53 HB3 -0.05 0.05 0.06 -0.04 1.99 2.02 2vryA1 GLU 53 HG2 -0.07 -0.04 -0.15 -0.04 2.34 2.04 2vryA1 GLU 53 HG3 -0.04 0.07 -0.06 -0.04 2.34 2.27 2vryA1 ASP 54 H -0.17 0.10 -0.38 -0.55 8.40 7.40 2vryA1 ASP 54 HA -0.14 0.07 0.48 -0.75 4.63 4.30 2vryA1 ASP 54 HB2 -0.16 0.17 0.11 -0.04 2.71 2.79 2vryA1 ASP 54 HB3 0.03 0.05 0.03 -0.04 2.70 2.77 2vryA1 SER 55 H -0.70 0.43 -0.17 -0.55 8.46 7.47 2vryA1 SER 55 HA -2.30 0.03 0.40 -0.75 4.49 1.86 2vryA1 SER 55 HB2 -2.57 -0.03 0.07 -0.04 3.95 1.38 2vryA1 SER 55 HB3 -1.36 0.01 0.12 -0.04 3.93 2.66 2vryA1 LEU 56 H -0.31 0.28 -0.34 -0.55 8.37 7.45 2vryA1 LEU 56 HA 0.04 0.06 0.32 -0.75 4.35 4.02 2vryA1 LEU 56 HB2 -0.07 0.12 0.07 -0.04 1.64 1.72 2vryA1 LEU 56 HB3 -0.00 -0.01 0.09 -0.04 1.64 1.67 2vryA1 LEU 56 HG -0.06 0.07 0.00 -0.04 1.64 1.61 2vryA1 LEU 56 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2vryA1 LEU 56 HD23 0.16 -0.00 -0.07 -0.04 0.89 0.93 2vryA1 SER 57 H -0.16 0.35 -0.48 -0.55 8.46 7.62 2vryA1 SER 57 HA -0.02 0.00 0.72 -0.75 4.49 4.44 2vryA1 SER 57 HB2 -0.02 0.00 0.01 -0.04 3.95 3.91 2vryA1 SER 57 HB3 -0.01 0.00 0.12 -0.04 3.93 4.00 2vryA1 SER 58 H -0.05 0.48 -0.25 -0.55 8.46 8.08 2vryA1 SER 58 HA 0.08 0.19 0.60 -0.75 4.49 4.61 2vryA1 SER 58 HB2 0.36 0.09 0.07 -0.04 3.95 4.44 2vryA1 SER 58 HB3 0.13 0.23 0.27 -0.04 3.93 4.51 2vryA1 PRO 59 HA -0.00 0.09 0.42 -0.51 4.44 4.45 2vryA1 PRO 59 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 2vryA1 PRO 59 HB3 -0.00 0.07 0.11 -0.04 2.02 2.15 2vryA1 PRO 59 HG2 -0.00 0.01 0.11 -0.04 2.03 2.11 2vryA1 PRO 59 HG3 0.01 0.09 0.11 -0.04 2.03 2.20 2vryA1 PRO 59 HD2 0.03 0.04 0.27 -0.04 3.68 3.98 2vryA1 PRO 59 HD3 0.02 0.38 0.32 -0.04 3.65 4.33 2vryA1 GLU 60 H -0.11 0.16 -0.14 -0.55 8.60 7.96 2vryA1 GLU 60 HA -0.17 0.09 0.38 -0.75 4.29 3.84 2vryA1 GLU 60 HB2 -0.93 -0.01 0.00 -0.04 2.09 1.12 2vryA1 GLU 60 HB3 -1.11 0.06 -0.05 -0.04 1.99 0.85 2vryA1 GLU 60 HG2 -0.21 0.04 0.01 -0.04 2.34 2.13 2vryA1 GLU 60 HG3 -0.15 0.01 -0.00 -0.04 2.34 2.15 2vryA1 PHE 61 H 0.05 0.10 -0.23 -0.55 8.34 7.71 2vryA1 PHE 61 HA 0.09 0.07 0.56 -0.75 4.62 4.59 2vryA1 PHE 61 HB2 0.31 -0.03 0.13 -0.04 3.15 3.51 2vryA1 PHE 61 HB3 -0.06 0.28 0.20 -0.04 3.06 3.44 2vryA1 PHE 61 HD2 -0.24 0.06 -0.14 -0.04 7.28 6.92 2vryA1 PHE 61 HE2 -0.99 0.02 -0.09 -0.04 7.38 6.28 2vryA1 PHE 61 HZ -0.28 0.01 -0.07 -0.04 7.32 6.94 2vryA1 LEU 62 H 0.05 0.57 -0.09 -0.55 8.37 8.35 2vryA1 LEU 62 HA -0.14 0.02 0.45 -0.75 4.35 3.92 2vryA1 LEU 62 HB2 -0.01 0.07 0.09 -0.04 1.64 1.75 2vryA1 LEU 62 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.55 2vryA1 LEU 62 HG 0.09 0.19 -0.02 -0.04 1.64 1.86 2vryA1 LEU 62 HD13 0.02 0.03 -0.09 -0.04 0.93 0.85 2vryA1 LEU 62 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 2vryA1 ASP 63 H -0.06 0.54 -0.22 -0.55 8.40 8.11 2vryA1 ASP 63 HA -0.03 -0.00 0.48 -0.75 4.63 4.32 2vryA1 ASP 63 HB2 -0.04 0.13 0.16 -0.04 2.71 2.93 2vryA1 ASP 63 HB3 0.00 -0.05 -0.04 -0.04 2.70 2.57 2vryA1 HIS 64 H -0.02 0.47 -0.20 -0.55 8.41 8.11 2vryA1 HIS 64 HA 0.02 0.01 0.57 -0.75 4.63 4.47 2vryA1 HIS 64 HB2 0.14 0.03 0.11 -0.04 3.26 3.50 2vryA1 HIS 64 HB3 -0.32 0.16 0.17 -0.04 3.20 3.16 2vryA1 HIS 64 HD2 0.22 0.00 -0.00 -0.04 6.97 7.15 2vryA1 HIS 64 HE1 0.51 -0.00 -0.09 -0.04 7.75 8.12 2vryA1 ILE 65 H -0.42 0.56 -0.08 -0.55 8.25 7.75 2vryA1 ILE 65 HA -0.26 -0.00 0.48 -0.75 4.18 3.64 2vryA1 ILE 65 HB -0.14 0.16 0.11 -0.04 1.89 1.98 2vryA1 ILE 65 HG12 -0.65 -0.03 -0.02 -0.04 1.49 0.75 2vryA1 ILE 65 HG13 -0.83 0.19 0.05 -0.04 1.21 0.58 2vryA1 ILE 65 HG23 0.08 -0.01 -0.16 -0.04 0.93 0.80 2vryA1 ILE 65 HD13 0.02 -0.02 -0.15 -0.04 0.88 0.69 2vryA1 ARG 66 H -0.08 0.51 -0.26 -0.55 8.46 8.08 2vryA1 ARG 66 HA 0.02 -0.03 0.39 -0.75 4.34 3.97 2vryA1 ARG 66 HB2 -0.01 0.19 0.18 -0.04 1.90 2.22 2vryA1 ARG 66 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 2vryA1 ARG 66 HG2 0.01 -0.11 -0.01 -0.04 1.67 1.51 2vryA1 ARG 66 HG3 -0.02 0.19 0.04 -0.04 1.67 1.84 2vryA1 ARG 66 HD2 -0.00 0.02 0.00 -0.04 3.22 3.20 2vryA1 ARG 66 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.17 2vryA1 LYS 67 H -0.04 0.51 -0.13 -0.55 8.42 8.20 2vryA1 LYS 67 HA 0.05 -0.02 0.39 -0.75 4.32 3.99 2vryA1 LYS 67 HB2 -0.08 0.14 0.20 -0.04 1.87 2.09 2vryA1 LYS 67 HB3 0.07 -0.05 0.01 -0.04 1.79 1.78 2vryA1 LYS 67 HG2 0.07 -0.06 0.03 -0.04 1.46 1.46 2vryA1 LYS 67 HG3 0.03 0.22 0.10 -0.04 1.46 1.77 2vryA1 LYS 67 HD2 0.15 -0.02 0.04 -0.04 1.69 1.82 2vryA1 LYS 67 HD3 0.14 -0.02 -0.01 -0.04 1.68 1.75 2vryA1 LYS 67 HE2 0.08 -0.02 -0.05 -0.04 2.99 2.95 2vryA1 LYS 67 HE3 0.09 -0.01 -0.23 -0.04 2.99 2.79 2vryA1 VAL 68 H -0.13 0.70 -0.12 -0.55 8.24 8.14 2vryA1 VAL 68 HA 0.10 0.00 0.34 -0.75 4.13 3.82 2vryA1 VAL 68 HB 0.14 0.17 0.18 -0.04 2.12 2.57 2vryA1 VAL 68 HG13 0.24 -0.02 -0.12 -0.04 0.97 1.02 2vryA1 VAL 68 HG23 -0.04 0.06 -0.01 -0.04 0.95 0.92 2vryA1 MET 69 H 0.11 0.56 -0.19 -0.55 8.47 8.40 2vryA1 MET 69 HA 0.32 -0.00 0.34 -0.75 4.52 4.42 2vryA1 MET 69 HB2 0.14 0.11 0.11 -0.04 2.15 2.46 2vryA1 MET 69 HB3 0.26 -0.04 0.05 -0.04 2.03 2.26 2vryA1 MET 69 HG2 0.15 0.21 0.08 -0.04 2.63 3.03 2vryA1 MET 69 HG3 0.11 0.09 0.00 -0.04 2.56 2.73 2vryA1 MET 69 HE3 0.05 0.00 -0.03 -0.04 2.10 2.08 2vryA1 LEU 70 H 0.12 0.52 -0.19 -0.55 8.37 8.27 2vryA1 LEU 70 HA 0.16 0.00 0.58 -0.75 4.35 4.34 2vryA1 LEU 70 HB2 0.08 0.00 0.16 -0.04 1.64 1.84 2vryA1 LEU 70 HB3 0.06 0.00 0.03 -0.04 1.64 1.70 2vryA1 LEU 70 HG 0.11 -0.01 -0.02 -0.04 1.64 1.67 2vryA1 LEU 70 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 2vryA1 LEU 70 HD23 0.08 -0.01 0.02 -0.04 0.89 0.94 2vryA1 VAL 71 H 0.13 0.57 -0.16 -0.55 8.24 8.22 2vryA1 VAL 71 HA 0.09 0.03 0.46 -0.75 4.13 3.95 2vryA1 VAL 71 HB 0.16 0.15 0.16 -0.04 2.12 2.55 2vryA1 VAL 71 HG13 0.18 -0.02 -0.11 -0.04 0.97 0.98 2vryA1 VAL 71 HG23 0.26 0.04 0.01 -0.04 0.95 1.22 2vryA1 ILE 72 H 0.11 0.56 -0.05 -0.55 8.25 8.32 2vryA1 ILE 72 HA -0.04 0.02 0.46 -0.75 4.18 3.87 2vryA1 ILE 72 HB 0.02 0.10 0.12 -0.04 1.89 2.09 2vryA1 ILE 72 HG12 0.15 -0.04 -0.01 -0.04 1.49 1.55 2vryA1 ILE 72 HG13 0.14 0.07 0.03 -0.04 1.21 1.42 2vryA1 ILE 72 HG23 -0.47 -0.01 -0.09 -0.04 0.93 0.32 2vryA1 ILE 72 HD13 0.16 -0.01 -0.08 -0.04 0.88 0.92 2vryA1 ASP 73 H 0.11 0.59 -0.19 -0.55 8.40 8.36 2vryA1 ASP 73 HA -0.25 -0.00 0.40 -0.75 4.63 4.02 2vryA1 ASP 73 HB2 0.52 0.09 0.14 -0.04 2.71 3.42 2vryA1 ASP 73 HB3 0.18 0.10 0.14 -0.04 2.70 3.08 2vryA1 ALA 74 H 0.00 0.45 -0.30 -0.55 8.40 8.01 2vryA1 ALA 74 HA -0.02 0.02 0.54 -0.75 4.34 4.12 2vryA1 ALA 74 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 2vryA1 ALA 75 H -0.08 0.45 -0.20 -0.55 8.40 8.02 2vryA1 ALA 75 HA -0.07 0.01 0.43 -0.75 4.34 3.95 2vryA1 ALA 75 HB3 -0.08 0.03 0.07 -0.04 1.41 1.38 2vryA1 VAL 76 H -0.29 0.55 -0.11 -0.55 8.24 7.84 2vryA1 VAL 76 HA -0.28 0.00 0.47 -0.75 4.13 3.57 2vryA1 VAL 76 HB -0.35 0.13 0.11 -0.04 2.12 1.97 2vryA1 VAL 76 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.72 2vryA1 VAL 76 HG23 -0.85 0.04 -0.04 -0.04 0.95 0.05 2vryA1 THR 77 H -0.08 0.53 -0.15 -0.55 8.28 8.02 2vryA1 THR 77 HA -0.02 0.01 0.45 -0.75 4.39 4.07 2vryA1 THR 77 HB -0.03 0.10 0.16 -0.04 4.32 4.51 2vryA1 THR 77 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.11 2vryA1 ASN 78 H -0.07 0.42 -0.43 -0.55 8.53 7.91 2vryA1 ASN 78 HA -0.04 0.16 0.85 -0.75 4.76 4.97 2vryA1 ASN 78 HB2 -0.04 0.05 0.05 -0.04 2.88 2.89 2vryA1 ASN 78 HB3 -0.04 0.07 0.10 -0.04 2.79 2.88 2vryA1 ASN 78 HD21 -0.03 -0.07 -0.06 -0.04 7.03 6.83 2vryA1 ASN 78 HD22 -0.04 0.54 0.07 -0.04 7.74 8.27 2vryA1 VAL 79 H -0.09 0.49 -0.51 -0.55 8.24 7.58 2vryA1 VAL 79 HA -0.12 0.06 0.24 -0.75 4.13 3.56 2vryA1 VAL 79 HB -0.18 0.11 0.23 -0.04 2.12 2.24 2vryA1 VAL 79 HG13 -0.09 0.02 0.01 -0.04 0.97 0.87 2vryA1 VAL 79 HG23 -0.21 -0.04 0.03 -0.04 0.95 0.70 2vryA1 GLU 80 H -0.06 0.13 -0.40 -0.55 8.60 7.72 2vryA1 GLU 80 HA -0.05 0.08 0.43 -0.75 4.29 3.99 2vryA1 GLU 80 HB2 -0.04 0.03 0.01 -0.04 2.09 2.05 2vryA1 GLU 80 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.97 2vryA1 GLU 80 HG2 -0.05 -0.05 -0.04 -0.04 2.34 2.15 2vryA1 GLU 80 HG3 -0.03 0.03 0.01 -0.04 2.34 2.30 2vryA1 ASP 81 H -0.05 0.53 -0.36 -0.55 8.40 7.98 2vryA1 ASP 81 HA -0.03 0.02 0.41 -0.75 4.63 4.27 2vryA1 ASP 81 HB2 -0.02 0.18 0.10 -0.04 2.71 2.93 2vryA1 ASP 81 HB3 -0.02 -0.01 0.05 -0.04 2.70 2.68 2vryA1 LEU 82 H -0.04 0.20 0.08 -0.55 8.37 8.07 2vryA1 LEU 82 HA -0.03 0.19 0.42 -0.75 4.35 4.17 2vryA1 LEU 82 HB2 -0.04 0.02 0.09 -0.04 1.64 1.67 2vryA1 LEU 82 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.54 2vryA1 LEU 82 HG -0.07 0.12 -0.04 -0.04 1.64 1.62 2vryA1 LEU 82 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 2vryA1 LEU 82 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.76 2vryA1 SER 83 H -0.02 0.14 -0.20 -0.55 8.46 7.83 2vryA1 SER 83 HA -0.01 0.07 0.46 -0.75 4.49 4.25 2vryA1 SER 83 HB2 -0.01 0.03 0.11 -0.04 3.95 4.04 2vryA1 SER 83 HB3 -0.01 0.02 0.09 -0.04 3.93 3.99 2vryA1 SER 84 H -0.01 0.31 -0.36 -0.55 8.46 7.85 2vryA1 SER 84 HA 0.00 0.07 0.47 -0.75 4.49 4.28 2vryA1 SER 84 HB2 -0.01 0.08 0.02 -0.04 3.95 4.00 2vryA1 SER 84 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 2vryA1 LEU 85 H 0.01 0.47 -0.30 -0.55 8.37 8.00 2vryA1 LEU 85 HA 0.06 0.14 0.76 -0.75 4.35 4.56 2vryA1 LEU 85 HB2 0.02 0.18 0.06 -0.04 1.64 1.86 2vryA1 LEU 85 HB3 0.10 -0.08 0.08 -0.04 1.64 1.70 2vryA1 LEU 85 HG -0.01 -0.00 -0.10 -0.04 1.64 1.49 2vryA1 LEU 85 HD13 -0.00 0.04 -0.20 -0.04 0.93 0.73 2vryA1 LEU 85 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 2vryA1 GLU 86 H 0.02 0.32 -0.24 -0.55 8.60 8.16 2vryA1 GLU 86 HA 0.01 0.05 0.30 -0.75 4.29 3.89 2vryA1 GLU 86 HB2 -0.00 -0.00 0.15 -0.04 2.09 2.19 2vryA1 GLU 86 HB3 0.01 0.11 0.15 -0.04 1.99 2.22 2vryA1 GLU 87 H 0.03 0.21 -0.20 -0.55 8.60 8.10 2vryA1 GLU 87 HA 0.01 0.08 0.43 -0.75 4.29 4.06 2vryA1 GLU 87 HB2 0.05 0.03 0.05 -0.04 2.09 2.18 2vryA1 GLU 87 HB3 0.03 0.02 0.03 -0.04 1.99 2.03 2vryA1 GLU 87 HG2 0.02 -0.02 0.06 -0.04 2.34 2.36 2vryA1 GLU 87 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 2vryA1 TYR 88 H 0.16 0.17 -0.21 -0.55 8.29 7.86 2vryA1 TYR 88 HA 0.00 0.04 0.37 -0.75 4.56 4.22 2vryA1 TYR 88 HB2 0.01 -0.00 0.10 -0.04 3.06 3.12 2vryA1 TYR 88 HB3 0.00 0.11 0.15 -0.04 2.98 3.20 2vryA1 TYR 88 HD2 0.01 0.02 -0.04 -0.04 7.15 7.10 2vryA1 TYR 88 HE2 0.04 0.00 -0.03 -0.04 6.85 6.81 2vryA1 LEU 89 H 0.06 0.64 -0.19 -0.55 8.37 8.33 2vryA1 LEU 89 HA -0.20 -0.00 0.28 -0.75 4.35 3.67 2vryA1 LEU 89 HB2 -0.00 0.06 -0.00 -0.04 1.64 1.66 2vryA1 LEU 89 HB3 -0.04 -0.01 -0.10 -0.04 1.64 1.45 2vryA1 LEU 89 HG 0.17 0.03 -0.02 -0.04 1.64 1.79 2vryA1 LEU 89 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 2vryA1 LEU 89 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 2vryA1 THR 90 H -0.03 0.72 -0.07 -0.55 8.28 8.35 2vryA1 THR 90 HA -0.02 0.13 0.53 -0.75 4.39 4.28 2vryA1 THR 90 HB -0.03 0.04 0.18 -0.04 4.32 4.47 2vryA1 THR 90 HG23 -0.02 -0.04 -0.21 -0.04 1.22 0.91 2vryA1 SER 91 H -0.10 0.47 -0.19 -0.55 8.46 8.10 2vryA1 SER 91 HA -0.10 0.00 0.48 -0.75 4.49 4.11 2vryA1 SER 91 HB2 -0.08 0.00 0.07 -0.04 3.95 3.90 2vryA1 SER 91 HB3 -0.06 0.00 0.11 -0.04 3.93 3.94 2vryA1 LEU 92 H -0.27 0.52 -0.12 -0.55 8.37 7.95 2vryA1 LEU 92 HA -0.10 -0.00 0.50 -0.75 4.35 3.99 2vryA1 LEU 92 HB2 -0.52 0.06 0.12 -0.04 1.64 1.26 2vryA1 LEU 92 HB3 -0.15 0.12 0.13 -0.04 1.64 1.70 2vryA1 LEU 92 HG 0.24 -0.02 -0.06 -0.04 1.64 1.76 2vryA1 LEU 92 HD13 0.12 -0.01 0.03 -0.04 0.93 1.03 2vryA1 LEU 92 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.90 2vryA1 GLY 93 H -0.09 0.52 -0.17 -0.55 8.43 8.14 2vryA1 GLY 93 HA2 -0.06 -0.05 0.45 -0.51 4.01 3.85 2vryA1 GLY 93 HA3 -0.03 0.31 0.44 -0.51 4.01 4.23 2vryA1 ARG 94 H -0.22 0.44 0.03 -0.55 8.46 8.16 2vryA1 ARG 94 HA -0.46 0.18 0.54 -0.75 4.34 3.85 2vryA1 ARG 94 HB2 -0.16 0.05 0.24 -0.04 1.90 1.98 2vryA1 ARG 94 HB3 -0.16 -0.01 0.16 -0.04 1.80 1.75 2vryA1 LYS 95 H -0.16 0.55 -0.02 -0.55 8.42 8.23 2vryA1 LYS 95 HA -0.15 -0.01 0.54 -0.75 4.32 3.95 2vryA1 LYS 95 HB2 -0.11 0.01 0.14 -0.04 1.87 1.86 2vryA1 LYS 95 HB3 -0.12 0.18 0.15 -0.04 1.79 1.96 2vryA1 LYS 95 HG2 -0.17 -0.04 -0.04 -0.04 1.46 1.17 2vryA1 LYS 95 HG3 -0.30 -0.01 -0.33 -0.04 1.46 0.78 2vryA1 LYS 95 HD2 -0.11 -0.00 0.05 -0.04 1.69 1.59 2vryA1 LYS 95 HD3 -0.08 -0.01 0.02 -0.04 1.68 1.56 2vryA1 LYS 95 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.85 2vryA1 LYS 95 HE3 -0.10 0.01 -0.03 -0.04 2.99 2.83 2vryA1 HIS 96 H -0.03 0.52 -0.15 -0.55 8.41 8.20 2vryA1 HIS 96 HA 0.03 0.02 0.59 -0.75 4.63 4.52 2vryA1 HIS 96 HB2 0.15 0.12 0.15 -0.04 3.26 3.64 2vryA1 HIS 96 HB3 0.48 -0.07 -0.01 -0.04 3.20 3.56 2vryA1 HIS 96 HD2 0.23 0.00 -0.02 -0.04 6.97 7.13 2vryA1 HIS 96 HE1 0.21 0.00 -0.03 -0.04 7.75 7.89 2vryA1 ARG 97 H -0.68 0.69 -0.09 -0.55 8.46 7.83 2vryA1 ARG 97 HA -0.09 0.11 0.50 -0.75 4.34 4.11 2vryA1 ARG 97 HB2 -1.99 0.01 0.06 -0.04 1.90 -0.06 2vryA1 ARG 97 HB3 -0.64 0.14 0.19 -0.04 1.80 1.45 2vryA1 ARG 97 HG2 -0.22 -0.02 -0.14 -0.04 1.67 1.25 2vryA1 ARG 97 HG3 -0.26 -0.08 0.05 -0.04 1.67 1.34 2vryA1 ARG 97 HD2 -0.50 -0.11 0.07 -0.04 3.22 2.64 2vryA1 ARG 97 HD3 -0.45 0.19 0.07 -0.04 3.22 2.99 2vryA1 ALA 98 H -0.22 0.56 -0.12 -0.55 8.40 8.07 2vryA1 ALA 98 HA -0.09 -0.01 0.40 -0.75 4.34 3.89 2vryA1 ALA 98 HB3 -0.11 0.01 0.15 -0.04 1.41 1.42 2vryA1 VAL 99 H -0.08 0.39 -0.24 -0.55 8.24 7.76 2vryA1 VAL 99 HA -0.07 0.06 0.53 -0.75 4.13 3.89 2vryA1 VAL 99 HB -0.13 0.01 0.17 -0.04 2.12 2.14 2vryA1 VAL 99 HG13 -0.13 0.00 0.03 -0.04 0.97 0.83 2vryA1 VAL 99 HG23 -0.08 -0.02 0.10 -0.04 0.95 0.91 2vryA1 GLY 100 H 0.02 0.41 -0.41 -0.55 8.43 7.90 2vryA1 GLY 100 HA2 0.05 0.03 0.23 -0.51 4.01 3.81 2vryA1 GLY 100 HA3 0.02 0.13 0.79 -0.51 4.01 4.43 2vryA1 VAL 101 H 0.17 0.50 0.05 -0.55 8.24 8.41 2vryA1 VAL 101 HA 0.15 0.04 0.59 -0.75 4.13 4.15 2vryA1 VAL 101 HB 0.62 -0.04 -0.12 -0.04 2.12 2.55 2vryA1 VAL 101 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 2vryA1 VAL 101 HG23 0.21 0.02 -0.04 -0.04 0.95 1.10 2vryA1 ARG 102 H 0.14 0.12 0.17 -0.55 8.46 8.34 2vryA1 ARG 102 HA 0.27 0.19 0.70 -0.75 4.34 4.75 2vryA1 ARG 102 HB2 0.05 -0.16 0.06 -0.04 1.90 1.81 2vryA1 ARG 102 HB3 0.05 -0.03 0.11 -0.04 1.80 1.89 2vryA1 ARG 102 HG2 0.12 0.14 -0.00 -0.04 1.67 1.89 2vryA1 ARG 102 HG3 0.08 0.04 0.11 -0.04 1.67 1.87 2vryA1 ARG 102 HD2 0.04 -0.03 0.02 -0.04 3.22 3.21 2vryA1 ARG 102 HD3 0.05 -0.03 0.03 -0.04 3.22 3.22 2vryA1 LEU 103 H -0.29 0.23 0.15 -0.55 8.37 7.91 2vryA1 LEU 103 HA -0.89 0.13 0.25 -0.75 4.35 3.08 2vryA1 LEU 103 HB2 -1.12 0.08 0.16 -0.04 1.64 0.71 2vryA1 LEU 103 HB3 -0.45 -0.03 0.03 -0.04 1.64 1.15 2vryA1 LEU 103 HG -1.73 0.08 0.04 -0.04 1.64 -0.02 2vryA1 LEU 103 HD13 -0.30 0.01 -0.01 -0.04 0.93 0.59 2vryA1 LEU 103 HD23 -0.63 -0.00 -0.03 -0.04 0.89 0.19 2vryA1 SER 104 H -0.12 0.10 -0.19 -0.55 8.46 7.70 2vryA1 SER 104 HA -0.05 0.08 0.35 -0.75 4.49 4.11 2vryA1 SER 104 HB2 -0.02 0.03 0.05 -0.04 3.95 3.97 2vryA1 SER 104 HB3 -0.05 0.03 0.08 -0.04 3.93 3.95 2vryA1 SER 105 H -0.00 0.33 -0.40 -0.55 8.46 7.85 2vryA1 SER 105 HA -0.03 0.01 0.40 -0.75 4.49 4.11 2vryA1 SER 105 HB2 -0.08 0.23 0.04 -0.04 3.95 4.11 2vryA1 SER 105 HB3 -0.11 -0.02 0.05 -0.04 3.93 3.81 2vryA1 PHE 106 H 0.13 0.59 -0.40 -0.55 8.34 8.11 2vryA1 PHE 106 HA 0.08 0.01 0.51 -0.75 4.62 4.47 2vryA1 PHE 106 HB2 -0.12 0.26 0.11 -0.04 3.15 3.36 2vryA1 PHE 106 HB3 0.03 -0.06 0.05 -0.04 3.06 3.04 2vryA1 PHE 106 HD2 -0.01 0.04 -0.03 -0.04 7.28 7.23 2vryA1 PHE 106 HE2 0.19 0.02 -0.13 -0.04 7.38 7.41 2vryA1 PHE 106 HZ -0.38 0.01 -0.07 -0.04 7.32 6.84 2vryA1 SER 107 H 0.07 0.53 -0.20 -0.55 8.46 8.31 2vryA1 SER 107 HA 0.16 0.07 0.58 -0.75 4.49 4.54 2vryA1 SER 107 HB2 0.04 -0.03 0.04 -0.04 3.95 3.96 2vryA1 SER 107 HB3 0.05 0.00 0.10 -0.04 3.93 4.04 2vryA1 THR 108 H -0.01 0.25 -0.13 -0.55 8.28 7.84 2vryA1 THR 108 HA -0.04 0.04 0.42 -0.75 4.39 4.05 2vryA1 THR 108 HB -0.07 0.12 0.08 -0.04 4.32 4.41 2vryA1 THR 108 HG23 -0.06 0.00 -0.04 -0.04 1.22 1.09 2vryA1 VAL 109 H -0.08 0.42 -0.16 -0.55 8.24 7.88 2vryA1 VAL 109 HA -0.21 0.04 0.48 -0.75 4.13 3.68 2vryA1 VAL 109 HB 0.11 0.13 0.12 -0.04 2.12 2.44 2vryA1 VAL 109 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.78 2vryA1 VAL 109 HG23 -0.26 0.05 -0.00 -0.04 0.95 0.70 2vryA1 GLY 110 H -0.08 0.53 -0.23 -0.55 8.43 8.10 2vryA1 GLY 110 HA2 -1.16 -0.02 0.43 -0.51 4.01 2.75 2vryA1 GLY 110 HA3 -0.40 0.10 0.30 -0.51 4.01 3.50 2vryA1 GLU 111 H -0.10 0.55 -0.13 -0.55 8.60 8.38 2vryA1 GLU 111 HA -0.04 -0.00 0.42 -0.75 4.29 3.91 2vryA1 GLU 111 HB2 -0.06 0.11 0.13 -0.04 2.09 2.23 2vryA1 GLU 111 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.91 2vryA1 GLU 111 HG2 -0.02 0.18 0.04 -0.04 2.34 2.50 2vryA1 GLU 111 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.24 2vryA1 SER 112 H -0.15 0.50 -0.29 -0.55 8.46 7.97 2vryA1 SER 112 HA -0.08 0.01 0.39 -0.75 4.49 4.06 2vryA1 SER 112 HB2 -0.24 0.08 0.17 -0.04 3.95 3.92 2vryA1 SER 112 HB3 -0.20 0.08 0.12 -0.04 3.93 3.89 2vryA1 LEU 113 H -0.22 0.63 -0.08 -0.55 8.37 8.15 2vryA1 LEU 113 HA -0.15 -0.00 0.46 -0.75 4.35 3.90 2vryA1 LEU 113 HB2 -0.22 0.00 0.08 -0.04 1.64 1.46 2vryA1 LEU 113 HB3 -0.34 0.13 0.19 -0.04 1.64 1.58 2vryA1 LEU 113 HG -0.29 -0.01 -0.27 -0.04 1.64 1.04 2vryA1 LEU 113 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.71 2vryA1 LEU 113 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84 2vryA1 LEU 114 H -0.13 0.65 -0.10 -0.55 8.37 8.25 2vryA1 LEU 114 HA -0.12 -0.01 0.35 -0.75 4.35 3.81 2vryA1 LEU 114 HB2 0.01 0.12 0.12 -0.04 1.64 1.85 2vryA1 LEU 114 HB3 0.12 -0.06 0.02 -0.04 1.64 1.68 2vryA1 LEU 114 HG 0.00 0.19 0.01 -0.04 1.64 1.80 2vryA1 LEU 114 HD13 0.12 -0.02 -0.04 -0.04 0.93 0.94 2vryA1 LEU 114 HD23 0.24 -0.03 -0.08 -0.04 0.89 0.98 2vryA1 TYR 115 H 0.01 0.46 -0.35 -0.55 8.29 7.86 2vryA1 TYR 115 HA -0.15 -0.01 0.38 -0.75 4.56 4.03 2vryA1 TYR 115 HB2 -0.09 0.02 0.09 -0.04 3.06 3.04 2vryA1 TYR 115 HB3 -0.13 0.12 0.21 -0.04 2.98 3.14 2vryA1 TYR 115 HD2 -0.09 0.04 -0.06 -0.04 7.15 7.00 2vryA1 TYR 115 HE2 -0.06 -0.01 -0.05 -0.04 6.85 6.69 2vryA1 MET 116 H -0.07 0.57 -0.14 -0.55 8.47 8.28 2vryA1 MET 116 HA -0.32 -0.00 0.33 -0.75 4.52 3.78 2vryA1 MET 116 HB2 -0.02 0.01 0.06 -0.04 2.15 2.16 2vryA1 MET 116 HB3 -0.12 0.09 0.14 -0.04 2.03 2.10 2vryA1 MET 116 HG2 -0.07 -0.06 0.07 -0.04 2.63 2.52 2vryA1 MET 116 HG3 -0.00 0.20 0.08 -0.04 2.56 2.80 2vryA1 MET 116 HE3 -0.01 -0.01 -0.09 -0.04 2.10 1.95 2vryA1 LEU 117 H -0.37 0.60 -0.15 -0.55 8.37 7.90 2vryA1 LEU 117 HA -0.33 0.01 0.51 -0.75 4.35 3.78 2vryA1 LEU 117 HB2 -0.71 0.08 0.12 -0.04 1.64 1.09 2vryA1 LEU 117 HB3 -0.52 -0.05 -0.04 -0.04 1.64 0.98 2vryA1 LEU 117 HG -0.46 0.17 0.04 -0.04 1.64 1.34 2vryA1 LEU 117 HD13 -1.37 -0.03 -0.11 -0.04 0.93 -0.62 2vryA1 LEU 117 HD23 -0.38 -0.02 -0.06 -0.04 0.89 0.39 2vryA1 GLU 118 H -0.91 0.69 -0.06 -0.55 8.60 7.77 2vryA1 GLU 118 HA -0.83 -0.01 0.43 -0.75 4.29 3.12 2vryA1 GLU 118 HB2 -0.45 -0.02 0.11 -0.04 2.09 1.69 2vryA1 GLU 118 HB3 -0.40 0.12 0.18 -0.04 1.99 1.85 2vryA1 GLU 118 HG2 -0.16 -0.00 -0.27 -0.04 2.34 1.87 2vryA1 GLU 118 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 2vryA1 LYS 119 H -0.51 0.58 -0.16 -0.55 8.42 7.77 2vryA1 LYS 119 HA -0.23 0.02 0.43 -0.75 4.32 3.79 2vryA1 LYS 119 HB2 -0.42 0.06 0.09 -0.04 1.87 1.56 2vryA1 LYS 119 HB3 -0.26 -0.06 0.04 -0.04 1.79 1.48 2vryA1 LYS 119 HG2 -1.09 0.28 0.07 -0.04 1.46 0.68 2vryA1 LYS 119 HG3 -0.79 -0.06 -0.01 -0.04 1.46 0.55 2vryA1 LYS 119 HD2 -0.27 -0.02 -0.11 -0.04 1.69 1.24 2vryA1 LYS 119 HD3 -0.27 -0.03 -0.02 -0.04 1.68 1.32 2vryA1 LYS 119 HE2 -0.12 -0.02 0.00 -0.04 2.99 2.81 2vryA1 LYS 119 HE3 -0.14 0.02 0.04 -0.04 2.99 2.87 2vryA1 SER 120 H -0.24 0.49 -0.14 -0.55 8.46 8.02 2vryA1 SER 120 HA -0.07 0.04 0.59 -0.75 4.49 4.29 2vryA1 SER 120 HB2 -0.07 0.02 0.08 -0.04 3.95 3.94 2vryA1 SER 120 HB3 0.10 0.00 0.03 -0.04 3.93 4.02 2vryA1 LEU 121 H -0.15 0.66 -0.05 -0.55 8.37 8.29 2vryA1 LEU 121 HA 0.01 0.11 0.57 -0.75 4.35 4.28 2vryA1 LEU 121 HB2 0.10 0.09 -0.06 -0.04 1.64 1.72 2vryA1 LEU 121 HB3 0.13 -0.17 -0.18 -0.04 1.64 1.38 2vryA1 LEU 121 HG -0.03 0.02 -0.01 -0.04 1.64 1.58 2vryA1 LEU 121 HD13 0.30 -0.02 -0.12 -0.04 0.93 1.05 2vryA1 LEU 121 HD23 0.08 0.03 -0.01 -0.04 0.89 0.94 2vryA1 GLY 122 H -0.06 0.38 -0.25 -0.55 8.43 7.95 2vryA1 GLY 122 HA2 -0.02 0.10 0.32 -0.51 4.01 3.90 2vryA1 GLY 122 HA3 -0.00 0.04 0.39 -0.51 4.01 3.93 2vryA1 PRO 123 HA 0.04 0.04 0.31 -0.51 4.44 4.32 2vryA1 PRO 123 HB2 0.02 0.01 0.00 -0.04 2.28 2.28 2vryA1 PRO 123 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 2vryA1 PRO 123 HG2 0.02 0.06 0.11 -0.04 2.03 2.18 2vryA1 PRO 123 HG3 0.01 0.01 0.09 -0.04 2.03 2.11 2vryA1 PRO 123 HD2 0.01 0.20 0.24 -0.04 3.68 4.09 2vryA1 PRO 123 HD3 0.01 0.08 0.20 -0.04 3.65 3.89 2vryA1 ASP 124 H 0.06 0.58 -0.30 -0.55 8.40 8.19 2vryA1 ASP 124 HA 0.06 0.00 0.43 -0.75 4.63 4.37 2vryA1 ASP 124 HB2 0.07 0.31 0.13 -0.04 2.71 3.18 2vryA1 ASP 124 HB3 0.08 -0.10 0.10 -0.04 2.70 2.74 2vryA1 PHE 125 H 0.19 0.69 -0.56 -0.55 8.34 8.10 2vryA1 PHE 125 HA 0.05 0.02 0.60 -0.75 4.62 4.53 2vryA1 PHE 125 HB2 -0.02 0.02 -0.03 -0.04 3.15 3.08 2vryA1 PHE 125 HB3 -0.01 0.06 0.15 -0.04 3.06 3.22 2vryA1 PHE 125 HD2 0.01 0.03 -0.08 -0.04 7.28 7.19 2vryA1 PHE 125 HE2 -0.05 -0.00 -0.10 -0.04 7.38 7.18 2vryA1 PHE 125 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.22 2vryA1 THR 126 H -0.03 0.30 -0.00 -0.55 8.28 8.00 2vryA1 THR 126 HA -0.03 0.23 0.38 -0.75 4.39 4.22 2vryA1 THR 126 HB -0.03 -0.02 0.13 -0.04 4.32 4.35 2vryA1 THR 126 HG23 0.01 0.07 0.01 -0.04 1.22 1.27 2vryA1 PRO 127 HA -0.13 0.10 0.41 -0.51 4.44 4.31 2vryA1 PRO 127 HB2 -0.03 0.02 0.07 -0.04 2.28 2.29 2vryA1 PRO 127 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 2vryA1 PRO 127 HG2 -0.01 0.06 0.10 -0.04 2.03 2.13 2vryA1 PRO 127 HG3 -0.02 0.11 0.10 -0.04 2.03 2.18 2vryA1 PRO 127 HD2 -0.03 0.06 0.21 -0.04 3.68 3.88 2vryA1 PRO 127 HD3 -0.02 0.22 0.24 -0.04 3.65 4.04 2vryA1 ALA 128 H -0.06 0.15 -0.24 -0.55 8.40 7.70 2vryA1 ALA 128 HA -0.04 0.09 0.48 -0.75 4.34 4.12 2vryA1 ALA 128 HB3 -0.03 0.02 0.03 -0.04 1.41 1.40 2vryA1 THR 129 H -0.12 0.17 -0.29 -0.55 8.28 7.51 2vryA1 THR 129 HA 0.02 0.03 0.53 -0.75 4.39 4.22 2vryA1 THR 129 HB -0.29 0.11 0.11 -0.04 4.32 4.21 2vryA1 THR 129 HG23 0.33 0.02 -0.07 -0.04 1.22 1.46 2vryA1 ARG 130 H -0.44 0.56 -0.12 -0.55 8.46 7.91 2vryA1 ARG 130 HA -0.19 0.04 0.38 -0.75 4.34 3.81 2vryA1 ARG 130 HB2 -0.45 0.09 0.01 -0.04 1.90 1.50 2vryA1 ARG 130 HB3 -0.11 0.07 0.09 -0.04 1.80 1.81 2vryA1 ARG 130 HG2 0.10 -0.06 -0.11 -0.04 1.67 1.56 2vryA1 ARG 130 HG3 0.24 0.02 -0.01 -0.04 1.67 1.88 2vryA1 ARG 130 HD2 0.07 0.03 -0.04 -0.04 3.22 3.24 2vryA1 ARG 130 HD3 0.03 -0.01 -0.07 -0.04 3.22 3.14 2vryA1 THR 131 H -0.05 0.62 -0.10 -0.55 8.28 8.20 2vryA1 THR 131 HA 0.03 0.02 0.45 -0.75 4.39 4.14 2vryA1 THR 131 HB -0.02 0.06 0.14 -0.04 4.32 4.46 2vryA1 THR 131 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.10 2vryA1 ALA 132 H -0.00 0.52 -0.22 -0.55 8.40 8.14 2vryA1 ALA 132 HA -0.05 0.01 0.43 -0.75 4.34 3.98 2vryA1 ALA 132 HB3 -0.11 0.02 0.11 -0.04 1.41 1.40 2vryA1 TRP 133 H 0.25 0.59 -0.17 -0.55 7.97 8.09 2vryA1 TRP 133 HA 0.06 -0.01 0.39 -0.75 4.62 4.31 2vryA1 TRP 133 HB2 0.13 0.18 0.15 -0.04 3.23 3.65 2vryA1 TRP 133 HB3 0.13 -0.05 -0.02 -0.04 3.23 3.25 2vryA1 TRP 133 HD1 0.15 0.14 -0.04 -0.04 7.22 7.43 2vryA1 TRP 133 HE1 0.19 0.03 -0.03 -0.04 10.20 10.36 2vryA1 TRP 133 HE3 0.06 -0.07 0.01 -0.04 7.59 7.55 2vryA1 TRP 133 HZ2 0.35 0.05 -0.05 -0.04 7.44 7.74 2vryA1 TRP 133 HZ3 -0.17 -0.03 -0.05 -0.04 7.13 6.83 2vryA1 TRP 133 HH2 -0.61 0.00 -0.07 -0.04 7.19 6.47 2vryA1 SER 134 H 0.21 0.53 -0.22 -0.55 8.46 8.43 2vryA1 SER 134 HA 0.21 -0.01 0.36 -0.75 4.49 4.30 2vryA1 SER 134 HB2 0.12 0.11 0.11 -0.04 3.95 4.25 2vryA1 SER 134 HB3 0.09 0.12 0.15 -0.04 3.93 4.25 2vryA1 ARG 135 H 0.06 0.53 -0.21 -0.55 8.46 8.29 2vryA1 ARG 135 HA 0.04 0.03 0.52 -0.75 4.34 4.17 2vryA1 ARG 135 HB2 -0.01 0.11 0.16 -0.04 1.90 2.11 2vryA1 ARG 135 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 2vryA1 ARG 135 HG2 0.01 -0.04 0.01 -0.04 1.67 1.60 2vryA1 ARG 135 HG3 0.02 -0.01 -0.02 -0.04 1.67 1.62 2vryA1 ARG 135 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 2vryA1 ARG 135 HD3 -0.01 0.04 -0.06 -0.04 3.22 3.14 2vryA1 LEU 136 H -0.02 0.69 0.02 -0.55 8.37 8.51 2vryA1 LEU 136 HA -0.07 0.04 0.51 -0.75 4.35 4.07 2vryA1 LEU 136 HB2 -0.27 0.04 0.09 -0.04 1.64 1.46 2vryA1 LEU 136 HB3 -0.15 0.03 0.12 -0.04 1.64 1.60 2vryA1 LEU 136 HG -0.18 0.02 -0.02 -0.04 1.64 1.42 2vryA1 LEU 136 HD13 -0.57 -0.01 -0.16 -0.04 0.93 0.15 2vryA1 LEU 136 HD23 -0.01 -0.04 -0.33 -0.04 0.89 0.47 2vryA1 TYR 137 H 0.27 0.80 -0.08 -0.55 8.29 8.73 2vryA1 TYR 137 HA 0.08 -0.02 0.39 -0.75 4.56 4.26 2vryA1 TYR 137 HB2 0.22 0.02 0.10 -0.04 3.06 3.36 2vryA1 TYR 137 HB3 0.13 0.09 0.12 -0.04 2.98 3.28 2vryA1 TYR 137 HD2 0.10 0.03 -0.07 -0.04 7.15 7.17 2vryA1 TYR 137 HE2 0.10 0.06 -0.03 -0.04 6.85 6.94 2vryA1 GLY 138 H 0.13 0.62 -0.19 -0.55 8.43 8.44 2vryA1 GLY 138 HA2 -0.02 -0.03 0.40 -0.51 4.01 3.85 2vryA1 GLY 138 HA3 0.02 0.10 0.33 -0.51 4.01 3.95 2vryA1 ALA 139 H -0.04 0.55 -0.26 -0.55 8.40 8.11 2vryA1 ALA 139 HA -0.06 -0.01 0.49 -0.75 4.34 4.01 2vryA1 ALA 139 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 2vryA1 VAL 140 H -0.13 0.47 -0.15 -0.55 8.24 7.88 2vryA1 VAL 140 HA -0.09 0.00 0.44 -0.75 4.13 3.74 2vryA1 VAL 140 HB -0.27 0.15 0.19 -0.04 2.12 2.15 2vryA1 VAL 140 HG13 -0.09 -0.02 -0.15 -0.04 0.97 0.67 2vryA1 VAL 140 HG23 -0.04 0.04 0.00 -0.04 0.95 0.91 2vryA1 VAL 141 H -0.37 0.62 -0.07 -0.55 8.24 7.88 2vryA1 VAL 141 HA -0.29 0.00 0.41 -0.75 4.13 3.51 2vryA1 VAL 141 HB -0.26 0.12 0.09 -0.04 2.12 2.03 2vryA1 VAL 141 HG13 -0.16 -0.02 -0.14 -0.04 0.97 0.61 2vryA1 VAL 141 HG23 -0.54 0.01 -0.02 -0.04 0.95 0.37 2vryA1 GLN 142 H -0.12 0.55 -0.21 -0.55 8.47 8.15 2vryA1 GLN 142 HA -0.07 0.00 0.44 -0.75 4.36 3.98 2vryA1 GLN 142 HB2 -0.06 0.14 0.14 -0.04 2.15 2.33 2vryA1 GLN 142 HB3 -0.05 0.08 0.14 -0.04 2.02 2.14 2vryA1 GLN 142 HG2 -0.03 -0.03 -0.13 -0.04 2.40 2.17 2vryA1 GLN 142 HG3 -0.04 -0.02 0.02 -0.04 2.39 2.31 2vryA1 GLN 142 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 2vryA1 GLN 142 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 2vryA1 ALA 143 H -0.07 0.54 -0.16 -0.55 8.40 8.17 2vryA1 ALA 143 HA -0.02 -0.01 0.42 -0.75 4.34 3.97 2vryA1 ALA 143 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2vryA1 MET 144 H -0.09 0.51 -0.21 -0.55 8.47 8.14 2vryA1 MET 144 HA -0.00 0.13 0.27 -0.75 4.52 4.17 2vryA1 MET 144 HB2 -0.20 0.05 0.14 -0.04 2.15 2.09 2vryA1 MET 144 HB3 -0.04 -0.07 0.02 -0.04 2.03 1.89 2vryA1 MET 144 HG2 -0.09 0.07 0.04 -0.04 2.63 2.61 2vryA1 MET 144 HG3 -0.11 0.14 0.00 -0.04 2.56 2.55 2vryA1 MET 144 HE3 -0.29 -0.02 -0.14 -0.04 2.10 1.61 2vryA1 SER 145 H -0.03 0.57 -0.30 -0.55 8.46 8.15 2vryA1 SER 145 HA 0.14 -0.03 0.28 -0.75 4.49 4.12 2vryA1 SER 145 HB2 -0.09 -0.11 0.07 -0.04 3.95 3.78 2vryA1 SER 145 HB3 -0.13 0.10 0.11 -0.04 3.93 3.97 2vryA1 ARG 146 H 0.06 0.37 -0.32 -0.55 8.46 8.01 2vryA1 ARG 146 HA 0.06 -0.01 0.45 -0.75 4.34 4.09 2vryA1 ARG 146 HB2 0.02 0.20 0.13 -0.04 1.90 2.20 2vryA1 ARG 146 HB3 0.02 -0.06 0.04 -0.04 1.80 1.76 2vryA1 GLY 147 H 0.15 0.55 -0.26 -0.55 8.43 8.32 2vryA1 GLY 147 HA2 -0.07 0.01 0.40 -0.51 4.01 3.84 2vryA1 GLY 147 HA3 -0.15 -0.03 0.27 -0.51 4.01 3.59 2vryA1 TRP 148 H 0.46 0.42 -0.40 -0.55 7.97 7.90 2vryA1 TRP 148 HA -0.00 0.12 0.61 -0.75 4.62 4.60 2vryA1 TRP 148 HB2 -0.02 0.18 0.13 -0.04 3.23 3.48 2vryA1 TRP 148 HB3 0.00 -0.08 0.16 -0.04 3.23 3.27 2vryA1 TRP 148 HD1 0.03 -0.01 0.08 -0.04 7.22 7.28 2vryA1 TRP 148 HE1 0.08 0.20 0.10 -0.04 10.20 10.54 2vryA1 TRP 148 HE3 -0.07 0.08 -0.01 -0.04 7.59 7.54 2vryA1 TRP 148 HZ2 0.27 0.11 -0.31 -0.04 7.44 7.47 2vryA1 TRP 148 HZ3 -0.27 -0.02 -0.15 -0.04 7.13 6.65 2vryA1 TRP 148 HH2 -0.27 -0.06 -0.07 -0.04 7.19 6.75 2vryA1 ASP 149 H 0.10 0.41 -0.41 -0.55 8.40 7.95 2vryA1 ASP 149 HA 0.06 0.13 0.20 -0.75 4.63 4.27 2vryA1 ASP 149 HB2 0.04 -0.04 0.07 -0.04 2.71 2.74 2vryA1 ASP 149 HB3 0.07 0.05 0.09 -0.04 2.70 2.87