============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 14 0.900 -9.906 23.340 27.541 -99.200 -91.000 TYR 17 0.840 2.383 26.700 32.780 -99.200 -91.000 PHE 20 1.000 -0.500 21.471 21.226 -99.200 -91.000 TYR 21 0.840 -2.634 18.343 29.232 -99.200 -91.000 TYR 29 0.840 -12.547 19.671 31.251 -99.200 -91.000 TYR 35 0.840 -22.546 26.671 37.421 -99.200 -91.000 TRP 50 1.040 -8.489 15.883 25.904 -99.200 -91.000 TRP6 50 1.020 -7.230 16.291 27.899 -99.200 -91.000 HIS 63 0.900 -28.856 24.987 57.290 -99.200 -91.000 TYR 70 0.840 -25.877 18.764 68.429 -99.200 -91.000 PHE 75 1.000 -25.543 25.302 61.121 -99.200 -91.000 TYR 79 0.840 -23.657 23.899 55.516 -99.200 -91.000 TYR 81 0.840 -16.300 19.337 46.477 -99.200 -91.000 PHE 87 1.000 -24.400 15.295 60.879 -99.200 -91.000 TYR 91 0.840 -26.826 14.743 77.105 -99.200 -91.000 TYR 93 0.840 -33.174 10.933 72.243 -99.200 -91.000 TRP 109 1.040 -25.529 18.804 55.102 -99.200 -91.000 TRP6 109 1.020 -23.243 19.381 55.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vvdA19 VAL 1 HA 0.02 -0.08 0.23 -0.75 4.13 3.54 1vvdA19 VAL 1 HB -0.01 0.13 -0.00 -0.04 2.12 2.19 1vvdA19 VAL 1 HG13 0.00 -0.01 0.05 -0.04 0.97 0.96 1vvdA19 VAL 1 HG23 -0.01 -0.03 -0.02 -0.04 0.95 0.85 1vvdA19 LYS 2 H 0.04 0.03 0.10 -0.55 8.42 8.04 1vvdA19 LYS 2 HA 0.03 0.09 0.68 -0.75 4.32 4.37 1vvdA19 LYS 2 HB2 0.14 -0.05 0.06 -0.04 1.87 1.97 1vvdA19 LYS 2 HB3 0.14 0.02 0.13 -0.04 1.79 2.03 1vvdA19 LYS 2 HG2 0.03 -0.00 -0.02 -0.04 1.46 1.43 1vvdA19 LYS 2 HG3 0.04 0.02 -0.10 -0.04 1.46 1.37 1vvdA19 LYS 2 HD2 0.04 0.02 0.01 -0.04 1.69 1.73 1vvdA19 LYS 2 HD3 0.10 -0.02 0.03 -0.04 1.68 1.75 1vvdA19 LYS 2 HE2 0.08 -0.02 -0.00 -0.04 2.99 3.01 1vvdA19 LYS 2 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1vvdA19 CYS 3 H 0.13 0.65 0.37 -0.55 8.50 9.10 1vvdA19 CYS 3 HA 0.03 0.19 0.70 -0.75 4.58 4.74 1vvdA19 CYS 3 HB2 -0.07 -0.16 -0.90 -0.04 2.97 1.79 1vvdA19 CYS 3 HB3 -0.20 -0.11 -0.22 -0.04 2.97 2.40 1vvdA19 GLN 4 H 0.21 0.15 -0.15 -0.55 8.47 8.13 1vvdA19 GLN 4 HA 0.04 -0.04 0.34 -0.75 4.36 3.96 1vvdA19 GLN 4 HB2 0.08 0.10 -0.05 -0.04 2.15 2.24 1vvdA19 GLN 4 HB3 -0.21 -0.00 0.11 -0.04 2.02 1.88 1vvdA19 GLN 4 HG2 0.06 0.01 0.03 -0.04 2.40 2.46 1vvdA19 GLN 4 HG3 0.21 -0.08 0.01 -0.04 2.39 2.48 1vvdA19 GLN 4 HE21 0.13 -0.07 -0.11 -0.04 6.97 6.87 1vvdA19 GLN 4 HE22 0.09 0.05 -0.02 -0.04 7.69 7.77 1vvdA19 SER 5 H -0.15 0.20 -0.11 -0.55 8.46 7.86 1vvdA19 SER 5 HA 0.23 -0.10 0.22 -0.75 4.49 4.08 1vvdA19 SER 5 HB2 0.25 -0.06 0.13 -0.04 3.95 4.22 1vvdA19 SER 5 HB3 -0.03 0.04 0.14 -0.04 3.93 4.04 1vvdA19 PRO 6 HA -1.32 0.10 0.37 -0.51 4.44 3.07 1vvdA19 PRO 6 HB2 -0.68 0.20 -0.07 -0.04 2.28 1.70 1vvdA19 PRO 6 HB3 -2.73 -0.07 -0.00 -0.04 2.02 -0.82 1vvdA19 PRO 6 HG2 -0.78 0.06 -0.06 -0.04 2.03 1.21 1vvdA19 PRO 6 HG3 -0.69 -0.06 -0.07 -0.04 2.03 1.17 1vvdA19 PRO 6 HD2 0.10 -0.02 0.13 -0.04 3.68 3.85 1vvdA19 PRO 6 HD3 -0.30 0.10 0.03 -0.04 3.65 3.44 1vvdA19 PRO 7 HA -0.22 0.06 0.43 -0.51 4.44 4.20 1vvdA19 PRO 7 HB2 -0.11 0.10 0.06 -0.04 2.28 2.29 1vvdA19 PRO 7 HB3 -0.09 -0.00 0.10 -0.04 2.02 1.99 1vvdA19 PRO 7 HG2 -0.09 0.09 -0.01 -0.04 2.03 1.98 1vvdA19 PRO 7 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 1vvdA19 PRO 7 HD2 -0.41 0.04 0.14 -0.04 3.68 3.41 1vvdA19 PRO 7 HD3 -0.26 0.15 0.16 -0.04 3.65 3.65 1vvdA19 SER 8 H -0.12 0.02 0.12 -0.55 8.46 7.94 1vvdA19 SER 8 HA -0.20 0.07 0.43 -0.75 4.49 4.04 1vvdA19 SER 8 HB2 -0.08 -0.00 0.02 -0.04 3.95 3.85 1vvdA19 SER 8 HB3 -0.09 0.05 0.18 -0.04 3.93 4.04 1vvdA19 ILE 9 H -0.20 0.46 0.22 -0.55 8.25 8.17 1vvdA19 ILE 9 HA -0.10 0.14 0.67 -0.75 4.18 4.14 1vvdA19 ILE 9 HB -0.06 -0.09 0.08 -0.04 1.89 1.78 1vvdA19 ILE 9 HG12 -1.24 0.02 -0.30 -0.04 1.49 -0.07 1vvdA19 ILE 9 HG13 -0.37 0.16 -0.16 -0.04 1.21 0.80 1vvdA19 ILE 9 HG23 -0.05 0.04 -0.20 -0.04 0.93 0.69 1vvdA19 ILE 9 HD13 -0.02 0.06 -0.28 -0.04 0.88 0.59 1vvdA19 SER 10 H -0.03 0.18 0.09 -0.55 8.46 8.16 1vvdA19 SER 10 HA -0.00 -0.01 0.38 -0.75 4.49 4.10 1vvdA19 SER 10 HB2 -0.01 0.03 0.18 -0.04 3.95 4.11 1vvdA19 SER 10 HB3 -0.00 -0.07 0.15 -0.04 3.93 3.96 1vvdA19 ASN 11 H 0.01 0.09 0.30 -0.55 8.53 8.38 1vvdA19 ASN 11 HA 0.01 -0.04 0.38 -0.75 4.76 4.36 1vvdA19 ASN 11 HB2 0.31 0.11 -0.29 -0.04 2.88 2.97 1vvdA19 ASN 11 HB3 0.14 -0.03 0.25 -0.04 2.79 3.12 1vvdA19 ASN 11 HD21 0.33 0.04 0.01 -0.04 7.03 7.38 1vvdA19 ASN 11 HD22 0.08 -0.02 0.02 -0.04 7.74 7.78 1vvdA19 GLY 12 H -0.04 0.34 -0.33 -0.55 8.43 7.86 1vvdA19 GLY 12 HA2 -0.00 -0.09 0.73 -0.51 4.01 4.15 1vvdA19 GLY 12 HA3 -0.00 0.09 0.21 -0.51 4.01 3.79 1vvdA19 ARG 13 H -0.04 0.61 0.20 -0.55 8.46 8.67 1vvdA19 ARG 13 HA -0.12 0.14 0.85 -0.75 4.34 4.45 1vvdA19 ARG 13 HB2 -0.14 -0.07 0.07 -0.04 1.90 1.72 1vvdA19 ARG 13 HB3 -0.08 -0.00 -0.08 -0.04 1.80 1.59 1vvdA19 ARG 13 HG2 -0.03 0.09 -0.02 -0.04 1.67 1.66 1vvdA19 ARG 13 HG3 -0.07 -0.04 -0.19 -0.04 1.67 1.33 1vvdA19 ARG 13 HD2 -0.06 -0.00 -0.12 -0.04 3.22 3.00 1vvdA19 ARG 13 HD3 -0.04 0.02 -0.23 -0.04 3.22 2.93 1vvdA19 HIS 14 H -0.26 0.20 0.05 -0.55 8.41 7.85 1vvdA19 HIS 14 HA 0.12 0.11 0.79 -0.75 4.63 4.90 1vvdA19 HIS 14 HB2 0.22 -0.05 -0.09 -0.04 3.26 3.30 1vvdA19 HIS 14 HB3 -0.42 0.12 -0.35 -0.04 3.20 2.51 1vvdA19 HIS 14 HD2 -0.24 -0.11 -0.21 -0.04 6.97 6.36 1vvdA19 HIS 14 HE1 -0.10 -0.18 -0.02 -0.04 7.75 7.41 1vvdA19 ASN 15 H 0.06 0.42 0.17 -0.55 8.53 8.63 1vvdA19 ASN 15 HA -0.01 -0.05 0.44 -0.75 4.76 4.39 1vvdA19 ASN 15 HB2 -0.26 0.14 -0.60 -0.04 2.88 2.12 1vvdA19 ASN 15 HB3 -0.08 0.03 -0.15 -0.04 2.79 2.54 1vvdA19 ASN 15 HD21 -0.28 0.22 0.18 -0.04 7.03 7.11 1vvdA19 ASN 15 HD22 -0.11 -0.01 0.06 -0.04 7.74 7.64 1vvdA19 GLY 16 H 0.01 0.10 0.09 -0.55 8.43 8.08 1vvdA19 GLY 16 HA2 0.05 0.06 0.35 -0.51 4.01 3.96 1vvdA19 GLY 16 HA3 0.10 0.22 0.70 -0.51 4.01 4.51 1vvdA19 TYR 17 H 0.16 -0.00 -0.02 -0.55 8.29 7.88 1vvdA19 TYR 17 HA 0.03 0.09 0.36 -0.75 4.56 4.28 1vvdA19 TYR 17 HB2 0.04 0.16 -0.56 -0.04 3.06 2.66 1vvdA19 TYR 17 HB3 0.06 -0.01 0.07 -0.04 2.98 3.06 1vvdA19 TYR 17 HD2 0.03 0.03 0.10 -0.04 7.15 7.27 1vvdA19 TYR 17 HE2 0.02 -0.01 0.03 -0.04 6.85 6.85 1vvdA19 GLU 18 H 0.09 -0.05 0.05 -0.55 8.60 8.14 1vvdA19 GLU 18 HA -0.03 0.33 0.89 -0.75 4.29 4.73 1vvdA19 GLU 18 HB2 0.17 -0.02 0.09 -0.04 2.09 2.30 1vvdA19 GLU 18 HB3 0.38 0.17 -0.04 -0.04 1.99 2.46 1vvdA19 GLU 18 HG2 0.22 -0.17 -0.11 -0.04 2.34 2.24 1vvdA19 GLU 18 HG3 0.15 -0.01 0.15 -0.04 2.34 2.59 1vvdA19 ASP 19 H 0.12 0.15 0.13 -0.55 8.40 8.25 1vvdA19 ASP 19 HA 0.02 0.03 0.41 -0.75 4.63 4.33 1vvdA19 ASP 19 HB2 0.04 0.33 0.18 -0.04 2.71 3.21 1vvdA19 ASP 19 HB3 -0.04 -0.01 0.18 -0.04 2.70 2.79 1vvdA19 PHE 20 H -0.09 -0.02 -0.79 -0.55 8.34 6.88 1vvdA19 PHE 20 HA 0.08 -0.06 0.47 -0.75 4.62 4.35 1vvdA19 PHE 20 HB2 -0.05 0.06 -0.46 -0.04 3.15 2.67 1vvdA19 PHE 20 HB3 -0.06 -0.02 -0.07 -0.04 3.06 2.88 1vvdA19 PHE 20 HD2 0.03 0.01 -0.04 -0.04 7.28 7.23 1vvdA19 PHE 20 HE2 0.03 -0.03 0.01 -0.04 7.38 7.35 1vvdA19 PHE 20 HZ 0.03 -0.02 0.02 -0.04 7.32 7.31 1vvdA19 TYR 21 H 0.44 0.56 -0.01 -0.55 8.29 8.72 1vvdA19 TYR 21 HA 0.17 0.14 0.80 -0.75 4.56 4.92 1vvdA19 TYR 21 HB2 0.50 0.37 -0.06 -0.04 3.06 3.83 1vvdA19 TYR 21 HB3 -0.09 -0.16 -0.04 -0.04 2.98 2.65 1vvdA19 TYR 21 HD2 0.43 -0.02 -0.10 -0.04 7.15 7.43 1vvdA19 TYR 21 HE2 0.20 -0.06 0.00 -0.04 6.85 6.95 1vvdA19 THR 22 H 0.16 0.09 0.05 -0.55 8.28 8.03 1vvdA19 THR 22 HA 0.04 -0.05 0.97 -0.75 4.39 4.60 1vvdA19 THR 22 HB 0.01 0.10 0.03 -0.04 4.32 4.41 1vvdA19 THR 22 HG23 0.04 0.01 -0.19 -0.04 1.22 1.03 1vvdA19 ASP 23 H -0.02 0.19 0.14 -0.55 8.40 8.17 1vvdA19 ASP 23 HA -0.18 0.11 0.59 -0.75 4.63 4.40 1vvdA19 ASP 23 HB2 -0.07 0.19 -0.12 -0.04 2.71 2.67 1vvdA19 ASP 23 HB3 -0.05 0.02 -0.01 -0.04 2.70 2.62 1vvdA19 GLY 24 H -0.17 0.54 0.49 -0.55 8.43 8.75 1vvdA19 GLY 24 HA2 -0.09 0.02 0.33 -0.51 4.01 3.76 1vvdA19 GLY 24 HA3 -0.06 0.09 0.65 -0.51 4.01 4.18 1vvdA19 SER 25 H -0.22 0.18 -0.10 -0.55 8.46 7.77 1vvdA19 SER 25 HA -0.07 0.20 0.68 -0.75 4.49 4.56 1vvdA19 SER 25 HB2 -0.60 0.02 -0.05 -0.04 3.95 3.27 1vvdA19 SER 25 HB3 0.13 0.07 0.11 -0.04 3.93 4.20 1vvdA19 VAL 26 H -0.34 0.20 0.16 -0.55 8.24 7.71 1vvdA19 VAL 26 HA 0.02 0.23 0.49 -0.75 4.13 4.11 1vvdA19 VAL 26 HB -0.04 -0.10 -0.08 -0.04 2.12 1.85 1vvdA19 VAL 26 HG13 -0.03 -0.06 -0.23 -0.04 0.97 0.62 1vvdA19 VAL 26 HG23 -0.05 0.02 -0.11 -0.04 0.95 0.77 1vvdA19 VAL 27 H -0.04 0.32 0.04 -0.55 8.24 8.01 1vvdA19 VAL 27 HA 0.06 0.15 0.77 -0.75 4.13 4.36 1vvdA19 VAL 27 HB -0.43 -0.04 -0.01 -0.04 2.12 1.60 1vvdA19 VAL 27 HG13 0.05 0.04 -0.31 -0.04 0.97 0.71 1vvdA19 VAL 27 HG23 -0.11 0.03 -0.37 -0.04 0.95 0.45 1vvdA19 THR 28 H 0.06 0.17 0.03 -0.55 8.28 8.00 1vvdA19 THR 28 HA -0.02 0.08 0.31 -0.75 4.39 4.00 1vvdA19 THR 28 HB 0.07 0.00 0.07 -0.04 4.32 4.41 1vvdA19 THR 28 HG23 0.03 0.01 -0.08 -0.04 1.22 1.14 1vvdA19 TYR 29 H 0.00 0.18 0.20 -0.55 8.29 8.12 1vvdA19 TYR 29 HA 0.02 -0.05 0.56 -0.75 4.56 4.33 1vvdA19 TYR 29 HB2 -0.01 -0.04 0.10 -0.04 3.06 3.06 1vvdA19 TYR 29 HB3 -0.01 0.07 -0.17 -0.04 2.98 2.83 1vvdA19 TYR 29 HD2 -0.02 -0.02 -0.11 -0.04 7.15 6.95 1vvdA19 TYR 29 HE2 -0.28 -0.06 -0.12 -0.04 6.85 6.35 1vvdA19 SER 30 H 0.10 0.17 0.08 -0.55 8.46 8.27 1vvdA19 SER 30 HA 0.06 0.09 0.53 -0.75 4.49 4.42 1vvdA19 SER 30 HB2 0.00 -0.07 -0.12 -0.04 3.95 3.71 1vvdA19 SER 30 HB3 0.03 0.04 0.02 -0.04 3.93 3.98 1vvdA19 CYS 31 H 0.05 0.16 0.17 -0.55 8.50 8.34 1vvdA19 CYS 31 HA 0.06 0.12 0.99 -0.75 4.58 4.99 1vvdA19 CYS 31 HB2 0.09 0.08 0.10 -0.04 2.97 3.20 1vvdA19 CYS 31 HB3 0.17 0.02 -0.05 -0.04 2.97 3.07 1vvdA19 ASN 32 H 0.02 0.43 0.25 -0.55 8.53 8.69 1vvdA19 ASN 32 HA -0.07 -0.06 0.29 -0.75 4.76 4.17 1vvdA19 ASN 32 HB2 -0.29 0.21 0.18 -0.04 2.88 2.94 1vvdA19 ASN 32 HB3 -0.39 0.09 -0.02 -0.04 2.79 2.43 1vvdA19 ASN 32 HD21 -0.12 -0.14 0.12 -0.04 7.03 6.85 1vvdA19 ASN 32 HD22 -0.10 -0.02 0.02 -0.04 7.74 7.60 1vvdA19 SER 33 H -0.09 0.04 0.15 -0.55 8.46 8.01 1vvdA19 SER 33 HA -0.00 0.07 0.48 -0.75 4.49 4.28 1vvdA19 SER 33 HB2 -0.03 0.02 0.01 -0.04 3.95 3.91 1vvdA19 SER 33 HB3 -0.03 0.02 0.13 -0.04 3.93 4.01 1vvdA19 GLY 34 H 0.04 0.15 0.16 -0.55 8.43 8.23 1vvdA19 GLY 34 HA2 0.06 -0.02 0.30 -0.51 4.01 3.84 1vvdA19 GLY 34 HA3 0.06 0.09 0.51 -0.51 4.01 4.17 1vvdA19 TYR 35 H 0.16 0.30 -0.38 -0.55 8.29 7.82 1vvdA19 TYR 35 HA -0.01 0.16 0.73 -0.75 4.56 4.68 1vvdA19 TYR 35 HB2 -0.01 0.25 -0.25 -0.04 3.06 3.01 1vvdA19 TYR 35 HB3 -0.02 -0.08 -0.22 -0.04 2.98 2.62 1vvdA19 TYR 35 HD2 -0.02 0.13 -0.33 -0.04 7.15 6.89 1vvdA19 TYR 35 HE2 -0.02 -0.08 -0.04 -0.04 6.85 6.67 1vvdA19 SER 36 H -0.06 0.54 0.31 -0.55 8.46 8.69 1vvdA19 SER 36 HA 0.03 0.04 0.49 -0.75 4.49 4.29 1vvdA19 SER 36 HB2 -0.05 -0.14 0.03 -0.04 3.95 3.75 1vvdA19 SER 36 HB3 -0.14 -0.05 -0.19 -0.04 3.93 3.51 1vvdA19 LEU 37 H -0.02 0.11 0.14 -0.55 8.37 8.05 1vvdA19 LEU 37 HA -0.04 0.30 0.61 -0.75 4.35 4.47 1vvdA19 LEU 37 HB2 0.02 0.01 0.08 -0.04 1.64 1.71 1vvdA19 LEU 37 HB3 -0.01 -0.09 0.20 -0.04 1.64 1.70 1vvdA19 LEU 37 HG -0.03 0.09 -0.36 -0.04 1.64 1.30 1vvdA19 LEU 37 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.81 1vvdA19 LEU 37 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.76 1vvdA19 ILE 38 H -0.13 0.83 0.42 -0.55 8.25 8.82 1vvdA19 ILE 38 HA -0.35 0.09 0.64 -0.75 4.18 3.80 1vvdA19 ILE 38 HB -0.12 -0.07 0.03 -0.04 1.89 1.69 1vvdA19 ILE 38 HG12 -0.15 0.19 0.06 -0.04 1.49 1.56 1vvdA19 ILE 38 HG13 -0.15 -0.07 -0.09 -0.04 1.21 0.86 1vvdA19 ILE 38 HG23 -0.19 -0.01 0.03 -0.04 0.93 0.72 1vvdA19 ILE 38 HD13 -0.28 -0.05 -0.47 -0.04 0.88 0.04 1vvdA19 GLY 39 H -0.13 0.08 0.15 -0.55 8.43 7.98 1vvdA19 GLY 39 HA2 -0.04 -0.02 0.31 -0.51 4.01 3.75 1vvdA19 GLY 39 HA3 -0.04 0.17 0.80 -0.51 4.01 4.42 1vvdA19 ASN 40 H -0.03 0.10 0.07 -0.55 8.53 8.13 1vvdA19 ASN 40 HA -0.01 -0.01 0.38 -0.75 4.76 4.37 1vvdA19 ASN 40 HB2 -0.02 0.08 0.01 -0.04 2.88 2.90 1vvdA19 ASN 40 HB3 -0.01 -0.05 0.11 -0.04 2.79 2.79 1vvdA19 ASN 40 HD21 -0.02 -0.09 0.04 -0.04 7.03 6.92 1vvdA19 ASN 40 HD22 -0.03 0.28 0.08 -0.04 7.74 8.03 1vvdA19 SER 41 H 0.01 0.08 0.10 -0.55 8.46 8.10 1vvdA19 SER 41 HA 0.00 0.15 0.40 -0.75 4.49 4.29 1vvdA19 SER 41 HB2 0.03 -0.03 0.23 -0.04 3.95 4.14 1vvdA19 SER 41 HB3 0.04 0.05 0.13 -0.04 3.93 4.10 1vvdA19 GLY 42 H -0.06 0.71 -0.50 -0.55 8.43 8.04 1vvdA19 GLY 42 HA2 -0.09 -0.01 -0.38 -0.51 4.01 3.02 1vvdA19 GLY 42 HA3 -0.04 0.05 0.28 -0.51 4.01 3.79 1vvdA19 VAL 43 H -0.29 0.66 0.34 -0.55 8.24 8.41 1vvdA19 VAL 43 HA -0.15 0.42 0.53 -0.75 4.13 4.18 1vvdA19 VAL 43 HB -0.01 -0.14 -0.03 -0.04 2.12 1.91 1vvdA19 VAL 43 HG13 0.04 0.05 -0.16 -0.04 0.97 0.86 1vvdA19 VAL 43 HG23 -1.50 0.00 0.11 -0.04 0.95 -0.47 1vvdA19 LEU 44 H 0.15 0.32 0.16 -0.55 8.37 8.45 1vvdA19 LEU 44 HA -0.05 0.43 0.95 -0.75 4.35 4.92 1vvdA19 LEU 44 HB2 -0.03 0.08 -0.14 -0.04 1.64 1.51 1vvdA19 LEU 44 HB3 -0.01 0.06 0.16 -0.04 1.64 1.81 1vvdA19 LEU 44 HG -0.11 -0.07 -0.38 -0.04 1.64 1.04 1vvdA19 LEU 44 HD13 -0.06 0.03 -0.10 -0.04 0.93 0.75 1vvdA19 LEU 44 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 1vvdA19 CYS 45 H -0.54 0.27 -0.17 -0.55 8.50 7.51 1vvdA19 CYS 45 HA -0.64 0.32 0.57 -0.75 4.58 4.08 1vvdA19 CYS 45 HB2 -3.79 -0.01 -0.14 -0.04 2.97 -1.02 1vvdA19 CYS 45 HB3 -1.12 -0.16 -0.12 -0.04 2.97 1.52 1vvdA19 SER 46 H -0.24 0.86 0.39 -0.55 8.46 8.91 1vvdA19 SER 46 HA -0.17 -0.20 1.06 -0.75 4.49 4.43 1vvdA19 SER 46 HB2 -0.11 0.08 -0.12 -0.04 3.95 3.76 1vvdA19 SER 46 HB3 -0.09 0.07 0.03 -0.04 3.93 3.90 1vvdA19 GLY 47 H -0.09 0.09 0.18 -0.55 8.43 8.07 1vvdA19 GLY 47 HA2 -0.06 0.04 0.33 -0.51 4.01 3.81 1vvdA19 GLY 47 HA3 -0.06 0.05 0.37 -0.51 4.01 3.87 1vvdA19 GLY 48 H -0.14 -0.03 -0.39 -0.55 8.43 7.33 1vvdA19 GLY 48 HA2 -0.13 0.10 -0.04 -0.51 4.01 3.43 1vvdA19 GLY 48 HA3 -0.06 0.07 0.30 -0.51 4.01 3.81 1vvdA19 GLU 49 H -0.24 0.02 -0.36 -0.55 8.60 7.47 1vvdA19 GLU 49 HA -0.05 0.08 0.67 -0.75 4.29 4.24 1vvdA19 GLU 49 HB2 -0.07 0.18 -0.25 -0.04 2.09 1.91 1vvdA19 GLU 49 HB3 -0.03 -0.07 -0.08 -0.04 1.99 1.77 1vvdA19 GLU 49 HG2 0.02 -0.07 0.03 -0.04 2.34 2.28 1vvdA19 GLU 49 HG3 -0.00 0.23 0.11 -0.04 2.34 2.63 1vvdA19 TRP 50 H 0.17 0.17 0.08 -0.55 7.97 7.84 1vvdA19 TRP 50 HA -0.04 0.00 0.44 -0.75 4.62 4.27 1vvdA19 TRP 50 HB2 0.00 0.02 0.13 -0.04 3.23 3.33 1vvdA19 TRP 50 HB3 -0.00 0.02 -0.08 -0.04 3.23 3.13 1vvdA19 TRP 50 HD1 0.01 0.02 -0.09 -0.04 7.22 7.12 1vvdA19 TRP 50 HE1 0.06 0.56 -0.41 -0.04 10.20 10.37 1vvdA19 TRP 50 HE3 -0.13 -0.02 -0.24 -0.04 7.59 7.17 1vvdA19 TRP 50 HZ2 0.39 0.12 -0.28 -0.04 7.44 7.63 1vvdA19 TRP 50 HZ3 -0.31 -0.08 -0.47 -0.04 7.13 6.23 1vvdA19 TRP 50 HH2 -0.91 0.02 -0.35 -0.04 7.19 5.91 1vvdA19 SER 51 H 0.18 0.31 0.14 -0.55 8.46 8.54 1vvdA19 SER 51 HA 0.09 0.11 0.67 -0.75 4.49 4.61 1vvdA19 SER 51 HB2 0.03 0.08 -0.22 -0.04 3.95 3.81 1vvdA19 SER 51 HB3 0.01 0.10 0.02 -0.04 3.93 4.01 1vvdA19 ASP 52 H 0.04 0.11 0.14 -0.55 8.40 8.14 1vvdA19 ASP 52 HA 0.01 0.02 0.36 -0.75 4.63 4.26 1vvdA19 ASP 52 HB2 0.01 0.08 -0.60 -0.04 2.71 2.15 1vvdA19 ASP 52 HB3 -0.01 0.02 0.31 -0.04 2.70 2.97 1vvdA19 PRO 53 HA -0.09 0.12 0.58 -0.51 4.44 4.54 1vvdA19 PRO 53 HB2 0.18 0.12 -0.05 -0.04 2.28 2.50 1vvdA19 PRO 53 HB3 0.21 0.00 -0.05 -0.04 2.02 2.14 1vvdA19 PRO 53 HG2 0.06 0.03 0.07 -0.04 2.03 2.15 1vvdA19 PRO 53 HG3 0.08 0.03 -0.00 -0.04 2.03 2.10 1vvdA19 PRO 53 HD2 0.03 0.10 0.19 -0.04 3.68 3.96 1vvdA19 PRO 53 HD3 0.05 -0.12 0.18 -0.04 3.65 3.71 1vvdA19 PRO 54 HA -0.01 -0.03 0.53 -0.51 4.44 4.42 1vvdA19 PRO 54 HB2 -0.01 0.10 -0.09 -0.04 2.28 2.23 1vvdA19 PRO 54 HB3 -0.03 -0.03 -0.11 -0.04 2.02 1.81 1vvdA19 PRO 54 HG2 0.10 -0.01 -0.05 -0.04 2.03 2.03 1vvdA19 PRO 54 HG3 -0.06 0.06 0.05 -0.04 2.03 2.03 1vvdA19 PRO 54 HD2 -0.06 0.02 0.17 -0.04 3.68 3.77 1vvdA19 PRO 54 HD3 -0.17 0.23 0.17 -0.04 3.65 3.83 1vvdA19 THR 55 H -0.04 0.64 0.28 -0.55 8.28 8.61 1vvdA19 THR 55 HA 0.00 0.14 0.83 -0.75 4.39 4.60 1vvdA19 THR 55 HB -0.07 -0.02 -0.04 -0.04 4.32 4.15 1vvdA19 THR 55 HG23 -0.03 -0.00 -0.15 -0.04 1.22 1.00 1vvdA19 CYS 56 H -0.02 0.18 -0.00 -0.55 8.50 8.11 1vvdA19 CYS 56 HA -0.03 0.26 0.67 -0.75 4.58 4.73 1vvdA19 CYS 56 HB2 0.10 0.39 0.05 -0.04 2.97 3.47 1vvdA19 CYS 56 HB3 0.22 -0.05 0.08 -0.04 2.97 3.18 1vvdA19 GLN 57 H -0.21 0.41 -0.12 -0.55 8.47 8.01 1vvdA19 GLN 57 HA -0.80 0.22 0.82 -0.75 4.36 3.84 1vvdA19 GLN 57 HB2 -0.21 0.03 -0.03 -0.04 2.15 1.91 1vvdA19 GLN 57 HB3 -0.24 -0.00 0.10 -0.04 2.02 1.84 1vvdA19 GLN 57 HG2 -0.16 0.03 -0.29 -0.04 2.40 1.94 1vvdA19 GLN 57 HG3 -0.13 0.02 -0.10 -0.04 2.39 2.14 1vvdA19 GLN 57 HE21 -0.11 0.01 -0.06 -0.04 6.97 6.77 1vvdA19 GLN 57 HE22 -0.07 -0.01 -0.09 -0.04 7.69 7.48 1vvdA19 ILE 58 H -0.29 0.16 0.17 -0.55 8.25 7.74 1vvdA19 ILE 58 HA -0.11 0.20 0.99 -0.75 4.18 4.50 1vvdA19 ILE 58 HB -0.06 -0.03 0.08 -0.04 1.89 1.83 1vvdA19 ILE 58 HG12 0.04 0.06 0.01 -0.04 1.49 1.56 1vvdA19 ILE 58 HG13 -0.44 -0.04 -0.14 -0.04 1.21 0.55 1vvdA19 ILE 58 HG23 0.05 0.05 0.11 -0.04 0.93 1.10 1vvdA19 ILE 58 HD13 -0.12 -0.00 0.10 -0.04 0.88 0.81 1vvdA19 VAL 59 H -0.03 0.27 0.10 -0.55 8.24 8.03 1vvdA19 VAL 59 HA -0.07 -0.14 0.96 -0.75 4.13 4.12 1vvdA19 VAL 59 HB 0.01 0.00 0.08 -0.04 2.12 2.18 1vvdA19 VAL 59 HG13 -0.10 -0.00 -0.26 -0.04 0.97 0.57 1vvdA19 VAL 59 HG23 0.06 0.08 -0.28 -0.04 0.95 0.78 1vvdA19 LYS 60 H -0.04 0.13 -0.21 -0.55 8.42 7.75 1vvdA19 LYS 60 HA -0.02 0.39 0.57 -0.75 4.32 4.51 1vvdA19 LYS 60 HB2 -0.02 -0.05 0.18 -0.04 1.87 1.94 1vvdA19 LYS 60 HB3 -0.02 0.09 0.12 -0.04 1.79 1.94 1vvdA19 LYS 60 HG2 -0.01 0.06 0.08 -0.04 1.46 1.55 1vvdA19 LYS 60 HG3 -0.01 -0.11 0.05 -0.04 1.46 1.35 1vvdA19 LYS 60 HD2 0.02 0.05 0.06 -0.04 1.69 1.78 1vvdA19 LYS 60 HD3 -0.00 -0.07 0.05 -0.04 1.68 1.62 1vvdA19 LYS 60 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1vvdA19 LYS 60 HE3 -0.00 0.03 0.04 -0.04 2.99 3.02 1vvdA19 CYS 61 H -0.09 0.17 0.06 -0.55 8.50 8.09 1vvdA19 CYS 61 HA -0.19 -0.15 0.38 -0.75 4.58 3.87 1vvdA19 CYS 61 HB2 -0.51 -0.05 -0.03 -0.04 2.97 2.33 1vvdA19 CYS 61 HB3 -1.00 0.05 -0.04 -0.04 2.97 1.93 1vvdA19 PRO 62 HA 0.05 0.14 0.41 -0.51 4.44 4.54 1vvdA19 PRO 62 HB2 0.22 0.02 0.14 -0.04 2.28 2.62 1vvdA19 PRO 62 HB3 0.09 0.08 0.07 -0.04 2.02 2.23 1vvdA19 PRO 62 HG2 0.33 -0.09 0.02 -0.04 2.03 2.25 1vvdA19 PRO 62 HG3 0.10 0.13 0.01 -0.04 2.03 2.22 1vvdA19 PRO 62 HD2 -0.32 0.04 -0.06 -0.04 3.68 3.29 1vvdA19 PRO 62 HD3 -0.07 0.21 -0.52 -0.04 3.65 3.23 1vvdA19 HIS 63 H 0.52 0.13 0.01 -0.55 8.41 8.53 1vvdA19 HIS 63 HA 0.67 0.18 0.37 -0.75 4.63 5.10 1vvdA19 HIS 63 HB2 0.29 -0.08 -0.38 -0.04 3.26 3.04 1vvdA19 HIS 63 HB3 0.30 -0.12 -0.12 -0.04 3.20 3.22 1vvdA19 HIS 63 HD2 0.77 -0.08 0.06 -0.04 6.97 7.67 1vvdA19 HIS 63 HE1 0.19 -0.10 0.09 -0.04 7.75 7.89 1vvdA19 PRO 64 HA -0.45 0.11 0.51 -0.51 4.44 4.10 1vvdA19 PRO 64 HB2 -0.23 0.02 0.06 -0.04 2.28 2.10 1vvdA19 PRO 64 HB3 -2.30 0.05 -0.02 -0.04 2.02 -0.29 1vvdA19 PRO 64 HG2 -0.28 -0.03 0.02 -0.04 2.03 1.71 1vvdA19 PRO 64 HG3 -2.08 0.11 -0.02 -0.04 2.03 -0.01 1vvdA19 PRO 64 HD2 0.57 0.14 0.03 -0.04 3.68 4.37 1vvdA19 PRO 64 HD3 0.24 0.16 0.01 -0.04 3.65 4.02 1vvdA19 THR 65 H 0.04 0.43 -0.09 -0.55 8.28 8.11 1vvdA19 THR 65 HA -0.01 0.06 0.58 -0.75 4.39 4.27 1vvdA19 THR 65 HB -0.01 0.01 0.04 -0.04 4.32 4.32 1vvdA19 THR 65 HG23 0.10 0.06 -0.12 -0.04 1.22 1.22 1vvdA19 ILE 66 H -0.09 0.01 0.04 -0.55 8.25 7.67 1vvdA19 ILE 66 HA -0.17 0.05 0.32 -0.75 4.18 3.63 1vvdA19 ILE 66 HB -0.53 0.21 -0.02 -0.04 1.89 1.50 1vvdA19 ILE 66 HG12 -0.18 -0.17 -0.47 -0.04 1.49 0.63 1vvdA19 ILE 66 HG13 -0.22 -0.10 -0.05 -0.04 1.21 0.80 1vvdA19 ILE 66 HG23 -0.68 -0.02 -0.71 -0.04 0.93 -0.52 1vvdA19 ILE 66 HD13 -0.38 -0.01 -0.40 -0.04 0.88 0.04 1vvdA19 SER 67 H -0.13 0.21 0.12 -0.55 8.46 8.12 1vvdA19 SER 67 HA -0.06 0.02 0.36 -0.75 4.49 4.06 1vvdA19 SER 67 HB2 -0.10 -0.08 0.22 -0.04 3.95 3.95 1vvdA19 SER 67 HB3 -0.11 0.17 0.13 -0.04 3.93 4.07 1vvdA19 ASN 68 H -0.03 0.22 0.33 -0.55 8.53 8.51 1vvdA19 ASN 68 HA 0.05 0.00 0.37 -0.75 4.76 4.43 1vvdA19 ASN 68 HB2 -0.07 0.03 -0.52 -0.04 2.88 2.27 1vvdA19 ASN 68 HB3 0.04 -0.02 0.29 -0.04 2.79 3.06 1vvdA19 ASN 68 HD21 -0.01 -0.05 0.08 -0.04 7.03 7.01 1vvdA19 ASN 68 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 1vvdA19 GLY 69 H 0.02 0.22 -0.06 -0.55 8.43 8.06 1vvdA19 GLY 69 HA2 -0.17 -0.13 0.74 -0.51 4.01 3.95 1vvdA19 GLY 69 HA3 -0.15 -0.05 0.00 -0.51 4.01 3.30 1vvdA19 TYR 70 H 0.03 0.29 0.13 -0.55 8.29 8.18 1vvdA19 TYR 70 HA 0.06 0.17 0.38 -0.75 4.56 4.41 1vvdA19 TYR 70 HB2 -0.11 -0.21 0.17 -0.04 3.06 2.86 1vvdA19 TYR 70 HB3 -0.08 -0.01 -0.01 -0.04 2.98 2.85 1vvdA19 TYR 70 HD2 -0.02 -0.29 -0.38 -0.04 7.15 6.42 1vvdA19 TYR 70 HE2 0.03 -0.07 -0.17 -0.04 6.85 6.59 1vvdA19 LEU 71 H 0.22 -0.04 0.18 -0.55 8.37 8.18 1vvdA19 LEU 71 HA -0.12 0.15 1.21 -0.75 4.35 4.83 1vvdA19 LEU 71 HB2 -0.36 -0.18 -0.20 -0.04 1.64 0.87 1vvdA19 LEU 71 HB3 -1.09 0.04 -0.68 -0.04 1.64 -0.13 1vvdA19 LEU 71 HG -0.40 0.05 -0.14 -0.04 1.64 1.11 1vvdA19 LEU 71 HD13 0.04 -0.03 -0.10 -0.04 0.93 0.79 1vvdA19 LEU 71 HD23 0.06 -0.07 -0.01 -0.04 0.89 0.83 1vvdA19 SER 72 H 0.19 -0.05 0.17 -0.55 8.46 8.22 1vvdA19 SER 72 HA 0.05 -0.03 0.36 -0.75 4.49 4.12 1vvdA19 SER 72 HB2 0.43 0.17 -0.81 -0.04 3.95 3.69 1vvdA19 SER 72 HB3 0.15 0.02 0.17 -0.04 3.93 4.23 1vvdA19 SER 73 H 0.01 -0.09 -0.71 -0.55 8.46 7.11 1vvdA19 SER 73 HA 0.02 0.23 0.88 -0.75 4.49 4.86 1vvdA19 SER 73 HB2 -0.09 -0.33 0.07 -0.04 3.95 3.56 1vvdA19 SER 73 HB3 -0.03 -0.01 0.16 -0.04 3.93 4.01 1vvdA19 GLY 74 H 0.08 -0.07 -0.16 -0.55 8.43 7.73 1vvdA19 GLY 74 HA2 0.10 0.00 0.30 -0.51 4.01 3.90 1vvdA19 GLY 74 HA3 0.08 0.27 0.89 -0.51 4.01 4.74 1vvdA19 PHE 75 H 0.29 0.17 0.16 -0.55 8.34 8.40 1vvdA19 PHE 75 HA 0.34 0.24 0.89 -0.75 4.62 5.33 1vvdA19 PHE 75 HB2 0.06 0.05 -0.01 -0.04 3.15 3.21 1vvdA19 PHE 75 HB3 0.06 -0.15 0.04 -0.04 3.06 2.96 1vvdA19 PHE 75 HD2 0.14 -0.04 -0.09 -0.04 7.28 7.24 1vvdA19 PHE 75 HE2 -0.25 -0.02 -0.13 -0.04 7.38 6.94 1vvdA19 PHE 75 HZ -0.12 -0.01 -0.15 -0.04 7.32 7.00 1vvdA19 LYS 76 H -0.20 0.23 0.11 -0.55 8.42 8.00 1vvdA19 LYS 76 HA -0.45 0.17 0.84 -0.75 4.32 4.12 1vvdA19 LYS 76 HB2 -0.27 -0.01 -0.20 -0.04 1.87 1.36 1vvdA19 LYS 76 HB3 -0.76 0.20 -0.01 -0.04 1.79 1.18 1vvdA19 LYS 76 HG2 -0.22 -0.18 0.21 -0.04 1.46 1.23 1vvdA19 LYS 76 HG3 -0.14 0.03 0.03 -0.04 1.46 1.34 1vvdA19 LYS 76 HD2 -0.23 0.12 0.06 -0.04 1.69 1.60 1vvdA19 LYS 76 HD3 -0.26 -0.11 0.11 -0.04 1.68 1.38 1vvdA19 LYS 76 HE2 -0.10 -0.01 0.03 -0.04 2.99 2.87 1vvdA19 LYS 76 HE3 -0.09 -0.02 0.04 -0.04 2.99 2.88 1vvdA19 ARG 77 H -0.27 0.14 0.16 -0.55 8.46 7.94 1vvdA19 ARG 77 HA 0.26 0.07 0.44 -0.75 4.34 4.36 1vvdA19 ARG 77 HB2 -0.09 -0.04 0.18 -0.04 1.90 1.91 1vvdA19 ARG 77 HB3 -0.01 0.04 0.03 -0.04 1.80 1.82 1vvdA19 ARG 77 HG2 0.17 0.03 0.06 -0.04 1.67 1.89 1vvdA19 ARG 77 HG3 0.04 -0.03 0.05 -0.04 1.67 1.70 1vvdA19 ARG 77 HD2 0.02 -0.01 0.03 -0.04 3.22 3.23 1vvdA19 ARG 77 HD3 0.06 0.02 0.03 -0.04 3.22 3.29 1vvdA19 SER 78 H -0.47 0.03 -0.19 -0.55 8.46 7.28 1vvdA19 SER 78 HA -0.23 0.31 0.74 -0.75 4.49 4.55 1vvdA19 SER 78 HB2 -0.14 -0.08 -0.28 -0.04 3.95 3.40 1vvdA19 SER 78 HB3 -0.16 -0.03 -0.05 -0.04 3.93 3.65 1vvdA19 TYR 79 H 0.09 0.27 0.13 -0.55 8.29 8.23 1vvdA19 TYR 79 HA -0.04 0.20 0.82 -0.75 4.56 4.78 1vvdA19 TYR 79 HB2 -0.28 -0.08 0.02 -0.04 3.06 2.68 1vvdA19 TYR 79 HB3 -0.16 0.02 0.08 -0.04 2.98 2.88 1vvdA19 TYR 79 HD2 0.11 0.11 -0.15 -0.04 7.15 7.19 1vvdA19 TYR 79 HE2 0.20 0.10 -0.06 -0.04 6.85 7.05 1vvdA19 SER 80 H 0.04 0.21 -0.06 -0.55 8.46 8.11 1vvdA19 SER 80 HA -0.00 0.24 0.38 -0.75 4.49 4.36 1vvdA19 SER 80 HB2 0.01 0.06 -0.03 -0.04 3.95 3.95 1vvdA19 SER 80 HB3 0.01 -0.05 -0.21 -0.04 3.93 3.64 1vvdA19 TYR 81 H -0.01 0.28 0.02 -0.55 8.29 8.03 1vvdA19 TYR 81 HA -0.10 -0.09 0.30 -0.75 4.56 3.91 1vvdA19 TYR 81 HB2 -0.06 -0.13 -0.13 -0.04 3.06 2.70 1vvdA19 TYR 81 HB3 -0.04 0.19 -0.33 -0.04 2.98 2.77 1vvdA19 TYR 81 HD2 -0.03 -0.05 0.04 -0.04 7.15 7.07 1vvdA19 TYR 81 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.78 1vvdA19 ASN 82 H -0.08 0.02 0.05 -0.55 8.53 7.98 1vvdA19 ASN 82 HA -0.23 -0.04 0.17 -0.75 4.76 3.90 1vvdA19 ASN 82 HB2 -1.13 -0.05 -0.33 -0.04 2.88 1.33 1vvdA19 ASN 82 HB3 -0.35 0.25 0.41 -0.04 2.79 3.06 1vvdA19 ASN 82 HD21 -0.12 -0.00 0.00 -0.04 7.03 6.88 1vvdA19 ASN 82 HD22 -0.25 0.00 -0.00 -0.04 7.74 7.45 1vvdA19 ASP 83 H -0.10 0.12 0.16 -0.55 8.40 8.04 1vvdA19 ASP 83 HA 0.09 0.03 0.40 -0.75 4.63 4.39 1vvdA19 ASP 83 HB2 0.05 0.06 -0.38 -0.04 2.71 2.39 1vvdA19 ASP 83 HB3 0.14 -0.07 0.22 -0.04 2.70 2.95 1vvdA19 ASN 84 H 0.07 0.01 0.04 -0.55 8.53 8.10 1vvdA19 ASN 84 HA 0.20 0.20 0.81 -0.75 4.76 5.22 1vvdA19 ASN 84 HB2 0.04 -0.08 0.03 -0.04 2.88 2.83 1vvdA19 ASN 84 HB3 0.04 -0.07 0.11 -0.04 2.79 2.82 1vvdA19 ASN 84 HD21 0.02 -0.08 -0.08 -0.04 7.03 6.86 1vvdA19 ASN 84 HD22 0.02 -0.05 -0.12 -0.04 7.74 7.55 1vvdA19 VAL 85 H 0.01 0.61 0.18 -0.55 8.24 8.49 1vvdA19 VAL 85 HA -0.15 0.21 0.79 -0.75 4.13 4.23 1vvdA19 VAL 85 HB -0.85 -0.05 -0.17 -0.04 2.12 1.01 1vvdA19 VAL 85 HG13 -0.19 0.03 -0.17 -0.04 0.97 0.60 1vvdA19 VAL 85 HG23 -0.94 -0.01 -0.13 -0.04 0.95 -0.17 1vvdA19 ASP 86 H -0.25 0.10 0.01 -0.55 8.40 7.71 1vvdA19 ASP 86 HA -0.23 0.13 0.89 -0.75 4.63 4.67 1vvdA19 ASP 86 HB2 -0.10 -0.04 0.07 -0.04 2.71 2.60 1vvdA19 ASP 86 HB3 -0.09 0.11 0.05 -0.04 2.70 2.73 1vvdA19 PHE 87 H -0.30 1.20 0.33 -0.55 8.34 9.02 1vvdA19 PHE 87 HA -0.18 0.07 0.47 -0.75 4.62 4.24 1vvdA19 PHE 87 HB2 -0.11 -0.05 0.31 -0.04 3.15 3.27 1vvdA19 PHE 87 HB3 -0.16 -0.10 -0.12 -0.04 3.06 2.64 1vvdA19 PHE 87 HD2 -0.14 0.22 -0.41 -0.04 7.28 6.91 1vvdA19 PHE 87 HE2 -0.21 0.14 -0.22 -0.04 7.38 7.05 1vvdA19 PHE 87 HZ -0.65 -0.12 -0.11 -0.04 7.32 6.39 1vvdA19 LYS 88 H -0.29 1.02 0.22 -0.55 8.42 8.82 1vvdA19 LYS 88 HA -0.14 0.02 0.81 -0.75 4.32 4.26 1vvdA19 LYS 88 HB2 -0.15 0.03 -0.17 -0.04 1.87 1.55 1vvdA19 LYS 88 HB3 -0.40 -0.02 0.06 -0.04 1.79 1.39 1vvdA19 LYS 88 HG2 -0.04 -0.02 -0.00 -0.04 1.46 1.36 1vvdA19 LYS 88 HG3 0.04 0.03 -0.08 -0.04 1.46 1.41 1vvdA19 LYS 88 HD2 0.10 0.10 -0.05 -0.04 1.69 1.81 1vvdA19 LYS 88 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 1vvdA19 LYS 88 HE2 0.12 0.03 -0.03 -0.04 2.99 3.08 1vvdA19 LYS 88 HE3 0.19 -0.04 -0.02 -0.04 2.99 3.08 1vvdA19 CYS 89 H -0.13 0.03 -0.12 -0.55 8.50 7.72 1vvdA19 CYS 89 HA -0.13 -0.11 0.34 -0.75 4.58 3.93 1vvdA19 CYS 89 HB2 -0.06 -0.11 0.03 -0.04 2.97 2.78 1vvdA19 CYS 89 HB3 -0.03 0.06 -0.12 -0.04 2.97 2.83 1vvdA19 LYS 90 H 0.04 0.44 0.34 -0.55 8.42 8.69 1vvdA19 LYS 90 HA 0.42 0.00 0.31 -0.75 4.32 4.30 1vvdA19 LYS 90 HB2 0.26 0.27 0.28 -0.04 1.87 2.64 1vvdA19 LYS 90 HB3 0.30 -0.08 0.17 -0.04 1.79 2.14 1vvdA19 LYS 90 HG2 0.35 -0.01 -0.10 -0.04 1.46 1.66 1vvdA19 LYS 90 HG3 0.17 -0.09 0.02 -0.04 1.46 1.52 1vvdA19 LYS 90 HD2 0.11 -0.06 -0.01 -0.04 1.69 1.69 1vvdA19 LYS 90 HD3 0.18 0.01 -0.00 -0.04 1.68 1.82 1vvdA19 LYS 90 HE2 0.20 0.05 -0.08 -0.04 2.99 3.12 1vvdA19 LYS 90 HE3 0.18 -0.00 -0.05 -0.04 2.99 3.08 1vvdA19 TYR 91 H 0.28 0.20 0.02 -0.55 8.29 8.24 1vvdA19 TYR 91 HA -0.04 0.13 0.56 -0.75 4.56 4.45 1vvdA19 TYR 91 HB2 0.01 -0.04 -0.42 -0.04 3.06 2.57 1vvdA19 TYR 91 HB3 -0.11 -0.03 -0.09 -0.04 2.98 2.71 1vvdA19 TYR 91 HD2 -0.02 0.19 0.05 -0.04 7.15 7.33 1vvdA19 TYR 91 HE2 -0.01 -0.02 0.03 -0.04 6.85 6.81 1vvdA19 GLY 92 H -0.38 0.18 0.10 -0.55 8.43 7.78 1vvdA19 GLY 92 HA2 -0.22 -0.00 0.31 -0.51 4.01 3.59 1vvdA19 GLY 92 HA3 -0.39 0.04 0.39 -0.51 4.01 3.54 1vvdA19 TYR 93 H -0.12 0.04 -0.50 -0.55 8.29 7.16 1vvdA19 TYR 93 HA -0.02 0.30 0.87 -0.75 4.56 4.95 1vvdA19 TYR 93 HB2 -0.02 -0.17 -0.19 -0.04 3.06 2.64 1vvdA19 TYR 93 HB3 -0.03 -0.01 -0.26 -0.04 2.98 2.65 1vvdA19 TYR 93 HD2 0.02 -0.08 0.01 -0.04 7.15 7.06 1vvdA19 TYR 93 HE2 0.02 -0.11 -0.01 -0.04 6.85 6.71 1vvdA19 LYS 94 H 0.10 0.70 0.20 -0.55 8.42 8.86 1vvdA19 LYS 94 HA -0.00 0.15 0.78 -0.75 4.32 4.49 1vvdA19 LYS 94 HB2 0.00 0.05 -0.08 -0.04 1.87 1.80 1vvdA19 LYS 94 HB3 0.01 -0.06 -0.05 -0.04 1.79 1.65 1vvdA19 LYS 94 HG2 -0.01 -0.00 -0.25 -0.04 1.46 1.15 1vvdA19 LYS 94 HG3 -0.01 -0.12 0.05 -0.04 1.46 1.33 1vvdA19 LYS 94 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 1vvdA19 LYS 94 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1vvdA19 LYS 94 HE2 -0.00 0.05 -0.07 -0.04 2.99 2.92 1vvdA19 LYS 94 HE3 -0.00 -0.04 -0.08 -0.04 2.99 2.82 1vvdA19 LEU 95 H -0.02 0.17 0.05 -0.55 8.37 8.02 1vvdA19 LEU 95 HA -0.06 0.11 0.16 -0.75 4.35 3.80 1vvdA19 LEU 95 HB2 -0.02 0.01 0.05 -0.04 1.64 1.63 1vvdA19 LEU 95 HB3 -0.05 -0.02 -0.29 -0.04 1.64 1.25 1vvdA19 LEU 95 HG -0.05 -0.01 -0.30 -0.04 1.64 1.23 1vvdA19 LEU 95 HD13 -0.02 0.03 -0.14 -0.04 0.93 0.75 1vvdA19 LEU 95 HD23 -0.10 0.02 -0.35 -0.04 0.89 0.42 1vvdA19 SER 96 H -0.06 0.73 0.22 -0.55 8.46 8.81 1vvdA19 SER 96 HA -0.03 0.11 0.61 -0.75 4.49 4.43 1vvdA19 SER 96 HB2 -0.03 -0.01 0.08 -0.04 3.95 3.95 1vvdA19 SER 96 HB3 -0.05 0.12 0.32 -0.04 3.93 4.27 1vvdA19 GLY 97 H -0.02 0.32 0.04 -0.55 8.43 8.23 1vvdA19 GLY 97 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.73 1vvdA19 GLY 97 HA3 -0.04 0.22 0.65 -0.51 4.01 4.34 1vvdA19 SER 98 H -0.02 0.32 -0.16 -0.55 8.46 8.04 1vvdA19 SER 98 HA 0.04 0.10 0.88 -0.75 4.49 4.76 1vvdA19 SER 98 HB2 0.05 -0.06 -0.23 -0.04 3.95 3.66 1vvdA19 SER 98 HB3 0.09 0.14 -0.16 -0.04 3.93 3.96 1vvdA19 SER 99 H 0.06 0.14 0.10 -0.55 8.46 8.21 1vvdA19 SER 99 HA 0.19 0.06 0.46 -0.75 4.49 4.45 1vvdA19 SER 99 HB2 0.03 -0.01 0.11 -0.04 3.95 4.04 1vvdA19 SER 99 HB3 0.04 0.16 0.10 -0.04 3.93 4.19 1vvdA19 SER 100 H 0.07 0.02 0.02 -0.55 8.46 8.03 1vvdA19 SER 100 HA -0.10 0.31 1.06 -0.75 4.49 5.01 1vvdA19 SER 100 HB2 -0.01 0.06 0.02 -0.04 3.95 3.97 1vvdA19 SER 100 HB3 -0.00 -0.07 0.06 -0.04 3.93 3.88 1vvdA19 SER 101 H -0.12 0.72 0.33 -0.55 8.46 8.84 1vvdA19 SER 101 HA 0.17 0.22 0.85 -0.75 4.49 4.97 1vvdA19 SER 101 HB2 0.35 -0.09 -0.12 -0.04 3.95 4.04 1vvdA19 SER 101 HB3 0.43 -0.04 -0.34 -0.04 3.93 3.94 1vvdA19 THR 102 H 0.40 0.55 0.18 -0.55 8.28 8.86 1vvdA19 THR 102 HA 0.49 0.21 0.61 -0.75 4.39 4.95 1vvdA19 THR 102 HB 0.09 -0.05 -0.10 -0.04 4.32 4.22 1vvdA19 THR 102 HG23 0.01 -0.03 -0.64 -0.04 1.22 0.52 1vvdA19 CYS 103 H -0.22 0.65 0.27 -0.55 8.50 8.66 1vvdA19 CYS 103 HA -1.44 0.13 0.58 -0.75 4.58 3.09 1vvdA19 CYS 103 HB2 -1.68 -0.05 0.10 -0.04 2.97 1.31 1vvdA19 CYS 103 HB3 -0.41 0.23 0.01 -0.04 2.97 2.76 1vvdA19 SER 104 H -0.24 0.14 0.38 -0.55 8.46 8.20 1vvdA19 SER 104 HA 0.09 -0.05 0.61 -0.75 4.49 4.38 1vvdA19 SER 104 HB2 -0.02 -0.05 0.14 -0.04 3.95 3.99 1vvdA19 SER 104 HB3 -0.02 0.08 -0.08 -0.04 3.93 3.87 1vvdA19 PRO 105 HA -0.05 -0.02 0.55 -0.51 4.44 4.41 1vvdA19 PRO 105 HB2 -0.13 0.07 -0.07 -0.04 2.28 2.11 1vvdA19 PRO 105 HB3 -0.20 0.05 -0.00 -0.04 2.02 1.83 1vvdA19 PRO 105 HG2 -0.08 0.05 0.10 -0.04 2.03 2.06 1vvdA19 PRO 105 HG3 -0.24 0.05 0.08 -0.04 2.03 1.88 1vvdA19 PRO 105 HD2 0.03 0.12 0.21 -0.04 3.68 3.99 1vvdA19 PRO 105 HD3 0.24 0.11 0.24 -0.04 3.65 4.20 1vvdA19 GLY 106 H -0.08 0.11 0.27 -0.55 8.43 8.19 1vvdA19 GLY 106 HA2 -0.07 0.03 0.32 -0.51 4.01 3.78 1vvdA19 GLY 106 HA3 -0.05 0.20 0.79 -0.51 4.01 4.44 1vvdA19 ASN 107 H -0.09 0.02 -0.12 -0.55 8.53 7.79 1vvdA19 ASN 107 HA -0.11 0.04 -0.21 -0.75 4.76 3.73 1vvdA19 ASN 107 HB2 -0.04 0.16 0.52 -0.04 2.88 3.49 1vvdA19 ASN 107 HB3 -0.04 0.07 0.10 -0.04 2.79 2.88 1vvdA19 ASN 107 HD21 -0.05 -0.10 -0.20 -0.04 7.03 6.64 1vvdA19 ASN 107 HD22 -0.05 0.44 -0.12 -0.04 7.74 7.97 1vvdA19 THR 108 H -0.26 0.24 0.09 -0.55 8.28 7.79 1vvdA19 THR 108 HA -0.05 0.05 0.35 -0.75 4.39 3.99 1vvdA19 THR 108 HB -0.00 -0.07 -0.16 -0.04 4.32 4.05 1vvdA19 THR 108 HG23 0.02 0.00 0.12 -0.04 1.22 1.32 1vvdA19 TRP 109 H 0.17 0.19 0.02 -0.55 7.97 7.80 1vvdA19 TRP 109 HA 0.01 0.19 0.78 -0.75 4.62 4.84 1vvdA19 TRP 109 HB2 0.04 -0.06 0.08 -0.04 3.23 3.25 1vvdA19 TRP 109 HB3 0.11 0.09 -0.04 -0.04 3.23 3.35 1vvdA19 TRP 109 HD1 0.03 -0.01 -0.40 -0.04 7.22 6.80 1vvdA19 TRP 109 HE1 -0.20 -0.01 -0.38 -0.04 10.20 9.58 1vvdA19 TRP 109 HE3 0.01 -0.01 -0.30 -0.04 7.59 7.25 1vvdA19 TRP 109 HZ2 -2.70 0.01 -0.11 -0.04 7.44 4.60 1vvdA19 TRP 109 HZ3 -0.08 0.22 0.13 -0.04 7.13 7.35 1vvdA19 TRP 109 HH2 -0.22 0.10 -0.01 -0.04 7.19 7.02 1vvdA19 LYS 110 H 0.13 0.36 0.17 -0.55 8.42 8.52 1vvdA19 LYS 110 HA 0.13 0.04 0.57 -0.75 4.32 4.31 1vvdA19 LYS 110 HB2 0.06 0.04 0.12 -0.04 1.87 2.05 1vvdA19 LYS 110 HB3 0.07 0.02 -0.01 -0.04 1.79 1.83 1vvdA19 LYS 110 HG2 0.06 0.02 -0.26 -0.04 1.46 1.24 1vvdA19 LYS 110 HG3 0.03 -0.01 -0.17 -0.04 1.46 1.27 1vvdA19 LYS 110 HD2 0.04 0.02 -0.03 -0.04 1.69 1.67 1vvdA19 LYS 110 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.60 1vvdA19 LYS 110 HE2 0.01 0.00 -0.11 -0.04 2.99 2.86 1vvdA19 LYS 110 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 1vvdA19 PRO 111 HA 0.08 0.02 0.31 -0.51 4.44 4.34 1vvdA19 PRO 111 HB2 0.05 0.02 0.06 -0.04 2.28 2.37 1vvdA19 PRO 111 HB3 0.06 0.01 0.10 -0.04 2.02 2.14 1vvdA19 PRO 111 HG2 0.09 0.08 -0.08 -0.04 2.03 2.07 1vvdA19 PRO 111 HG3 0.06 0.01 0.06 -0.04 2.03 2.13 1vvdA19 PRO 111 HD2 0.14 0.22 0.35 -0.04 3.68 4.35 1vvdA19 PRO 111 HD3 0.09 0.06 0.21 -0.04 3.65 3.97 1vvdA19 GLU 112 H 0.05 0.05 0.09 -0.55 8.60 8.24 1vvdA19 GLU 112 HA 0.05 -0.03 0.40 -0.75 4.29 3.95 1vvdA19 GLU 112 HB2 0.02 -0.07 0.14 -0.04 2.09 2.14 1vvdA19 GLU 112 HB3 0.00 0.11 -0.01 -0.04 1.99 2.06 1vvdA19 GLU 112 HG2 0.02 0.01 0.10 -0.04 2.34 2.42 1vvdA19 GLU 112 HG3 0.02 -0.04 0.08 -0.04 2.34 2.36 1vvdA19 LEU 113 H 0.03 -0.01 0.24 -0.55 8.37 8.08 1vvdA19 LEU 113 HA -0.15 0.13 0.36 -0.75 4.35 3.94 1vvdA19 LEU 113 HB2 -0.02 -0.06 0.22 -0.04 1.64 1.75 1vvdA19 LEU 113 HB3 -0.18 -0.03 -0.01 -0.04 1.64 1.38 1vvdA19 LEU 113 HG -0.80 0.08 -0.02 -0.04 1.64 0.87 1vvdA19 LEU 113 HD13 0.09 0.05 -0.02 -0.04 0.93 1.00 1vvdA19 LEU 113 HD23 -0.09 -0.08 0.07 -0.04 0.89 0.75 1vvdA19 PRO 114 HA -0.12 0.06 0.09 -0.51 4.44 3.96 1vvdA19 PRO 114 HB2 -0.16 -0.11 -0.35 -0.04 2.28 1.62 1vvdA19 PRO 114 HB3 -0.07 -0.03 -0.49 -0.04 2.02 1.38 1vvdA19 PRO 114 HG2 -0.86 -0.10 -0.12 -0.04 2.03 0.91 1vvdA19 PRO 114 HG3 -0.04 0.20 0.10 -0.04 2.03 2.25 1vvdA19 PRO 114 HD2 -1.43 -0.07 0.11 -0.04 3.68 2.25 1vvdA19 PRO 114 HD3 -0.23 0.38 0.15 -0.04 3.65 3.91 1vvdA19 LYS 115 H -0.10 0.15 -0.07 -0.55 8.42 7.85 1vvdA19 LYS 115 HA -0.14 0.04 0.90 -0.75 4.32 4.36 1vvdA19 LYS 115 HB2 -0.09 0.08 -0.02 -0.04 1.87 1.80 1vvdA19 LYS 115 HB3 -0.07 0.01 0.26 -0.04 1.79 1.95 1vvdA19 LYS 115 HG2 -0.07 -0.05 -0.13 -0.04 1.46 1.17 1vvdA19 LYS 115 HG3 -0.10 0.08 -0.18 -0.04 1.46 1.22 1vvdA19 LYS 115 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.55 1vvdA19 LYS 115 HD3 -0.06 0.03 -0.00 -0.04 1.68 1.60 1vvdA19 LYS 115 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1vvdA19 LYS 115 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1vvdA19 CYS 116 H -0.12 0.19 -0.06 -0.55 8.50 7.96 1vvdA19 CYS 116 HA -0.04 0.08 0.14 -0.75 4.58 4.00 1vvdA19 CYS 116 HB2 -0.08 -0.11 -0.22 -0.04 2.97 2.52 1vvdA19 CYS 116 HB3 -0.11 0.06 0.24 -0.04 2.97 3.12 1vvdA19 VAL 117 H -0.03 1.10 0.62 -0.55 8.24 9.38 1vvdA19 VAL 117 HA -0.13 0.15 0.78 -0.75 4.13 4.19 1vvdA19 VAL 117 HB -0.02 -0.18 0.14 -0.04 2.12 2.02 1vvdA19 VAL 117 HG13 -0.06 0.02 -0.02 -0.04 0.97 0.87 1vvdA19 VAL 117 HG23 -0.02 0.06 0.09 -0.04 0.95 1.04 1vvdA19 ARG 118 H 0.00 0.11 0.10 -0.55 8.46 8.12 1vvdA19 ARG 118 HA 0.24 0.34 0.81 -0.75 4.34 4.98 1vvdA19 ARG 118 HB2 0.06 -0.03 0.12 -0.04 1.90 2.01 1vvdA19 ARG 118 HB3 0.14 0.06 0.10 -0.04 1.80 2.06 1vvdA19 ARG 118 HG2 0.31 0.08 -0.02 -0.04 1.67 1.99 1vvdA19 ARG 118 HG3 -0.01 -0.05 -0.33 -0.04 1.67 1.23 1vvdA19 ARG 118 HD2 -0.04 -0.05 0.06 -0.04 3.22 3.15 1vvdA19 ARG 118 HD3 0.03 -0.00 0.03 -0.04 3.22 3.23