============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 9 0.900 66.136 -28.608 24.999 -99.200 -91.000 PHE 16 1.000 67.753 -26.105 33.179 -99.200 -91.000 TYR 17 0.840 68.271 -34.860 31.832 -99.200 -91.000 PHE 32 1.000 59.134 -28.264 21.923 -99.200 -91.000 PHE 38 1.000 62.966 -24.903 35.599 -99.200 -91.000 PHE 39 1.000 64.985 -33.615 37.312 -99.200 -91.000 HIS 59 0.900 43.625 -29.294 28.469 -99.200 -91.000 TRP 60 1.040 49.226 -30.861 27.047 -99.200 -91.000 TRP6 60 1.020 48.106 -30.964 24.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vs5P1 MET 1 HA -0.01 -0.02 0.27 -0.75 4.52 4.01 1vs5P1 MET 1 HB2 -0.00 0.02 0.07 -0.04 2.15 2.19 1vs5P1 MET 1 HB3 -0.01 -0.06 0.11 -0.04 2.03 2.03 1vs5P1 MET 1 HG2 -0.00 -0.02 -0.03 -0.04 2.63 2.54 1vs5P1 MET 1 HG3 -0.01 -0.02 -0.30 -0.04 2.56 2.18 1vs5P1 MET 1 HE3 0.01 -0.03 0.12 -0.04 2.10 2.16 1vs5P1 VAL 2 H -0.02 0.11 0.12 -0.55 8.24 7.90 1vs5P1 VAL 2 HA -0.08 0.23 0.62 -0.75 4.13 4.15 1vs5P1 VAL 2 HB -0.08 -0.04 0.08 -0.04 2.12 2.04 1vs5P1 VAL 2 HG13 0.03 0.00 -0.05 -0.04 0.97 0.91 1vs5P1 VAL 2 HG23 -0.20 -0.01 -0.17 -0.04 0.95 0.53 1vs5P1 THR 3 H -0.08 0.60 0.45 -0.55 8.28 8.70 1vs5P1 THR 3 HA -0.03 0.15 0.84 -0.75 4.39 4.60 1vs5P1 THR 3 HB -0.03 -0.09 0.06 -0.04 4.32 4.22 1vs5P1 THR 3 HG23 -0.02 -0.00 -0.25 -0.04 1.22 0.91 1vs5P1 ILE 4 H -0.03 0.50 0.27 -0.55 8.25 8.44 1vs5P1 ILE 4 HA -0.06 0.51 1.27 -0.75 4.18 5.15 1vs5P1 ILE 4 HB -0.02 -0.11 0.22 -0.04 1.89 1.94 1vs5P1 ILE 4 HG12 0.05 0.00 -0.14 -0.04 1.49 1.37 1vs5P1 ILE 4 HG13 -0.03 -0.04 -0.45 -0.04 1.21 0.65 1vs5P1 ILE 4 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.65 1vs5P1 ILE 4 HD13 0.02 0.13 -0.35 -0.04 0.88 0.64 1vs5P1 ARG 5 H -0.04 0.25 0.07 -0.55 8.46 8.20 1vs5P1 ARG 5 HA -0.04 0.01 0.89 -0.75 4.34 4.44 1vs5P1 ARG 5 HB2 -0.01 0.13 0.16 -0.04 1.90 2.14 1vs5P1 ARG 5 HB3 -0.02 -0.10 0.14 -0.04 1.80 1.79 1vs5P1 ARG 5 HG2 -0.01 0.08 -0.02 -0.04 1.67 1.68 1vs5P1 ARG 5 HG3 -0.02 -0.09 -0.11 -0.04 1.67 1.41 1vs5P1 ARG 5 HD2 -0.03 -0.00 0.03 -0.04 3.22 3.17 1vs5P1 ARG 5 HD3 -0.01 0.10 -0.12 -0.04 3.22 3.15 1vs5P1 LEU 6 H -0.01 0.10 0.17 -0.55 8.37 8.09 1vs5P1 LEU 6 HA 0.03 0.22 0.76 -0.75 4.35 4.60 1vs5P1 LEU 6 HB2 0.02 -0.02 0.03 -0.04 1.64 1.63 1vs5P1 LEU 6 HB3 0.23 -0.04 -0.13 -0.04 1.64 1.66 1vs5P1 LEU 6 HG -0.02 0.09 -0.16 -0.04 1.64 1.51 1vs5P1 LEU 6 HD13 -0.12 -0.04 -0.14 -0.04 0.93 0.58 1vs5P1 LEU 6 HD23 -0.22 0.01 -0.12 -0.04 0.89 0.51 1vs5P1 ALA 7 H 0.05 0.12 -0.12 -0.55 8.40 7.90 1vs5P1 ALA 7 HA 0.10 0.23 0.91 -0.75 4.34 4.83 1vs5P1 ALA 7 HB3 -0.08 0.07 0.01 -0.04 1.41 1.38 1vs5P1 ARG 8 H 0.12 0.23 0.06 -0.55 8.46 8.32 1vs5P1 ARG 8 HA -0.19 -0.08 0.45 -0.75 4.34 3.77 1vs5P1 ARG 8 HB2 -0.13 -0.01 0.06 -0.04 1.90 1.78 1vs5P1 ARG 8 HB3 0.01 0.07 0.16 -0.04 1.80 1.99 1vs5P1 ARG 8 HG2 -0.07 0.13 -0.17 -0.04 1.67 1.51 1vs5P1 ARG 8 HG3 -0.29 -0.22 -0.02 -0.04 1.67 1.09 1vs5P1 ARG 8 HD2 -0.19 -0.02 -0.02 -0.04 3.22 2.95 1vs5P1 ARG 8 HD3 -0.03 0.03 -0.02 -0.04 3.22 3.16 1vs5P1 HIS 9 H 0.10 0.24 0.09 -0.55 8.41 8.30 1vs5P1 HIS 9 HA -0.04 0.21 0.85 -0.75 4.63 4.89 1vs5P1 HIS 9 HB2 -0.01 0.14 0.11 -0.04 3.26 3.46 1vs5P1 HIS 9 HB3 -0.07 -0.02 0.18 -0.04 3.20 3.25 1vs5P1 HIS 9 HD2 -0.02 -0.21 -1.60 -0.04 6.97 5.09 1vs5P1 HIS 9 HE1 -0.07 -0.00 -0.07 -0.04 7.75 7.57 1vs5P1 GLY 10 H -0.00 -0.24 -0.02 -0.55 8.43 7.63 1vs5P1 GLY 10 HA2 0.03 0.19 0.64 -0.51 4.01 4.36 1vs5P1 GLY 10 HA3 0.04 -0.01 0.40 -0.51 4.01 3.94 1vs5P1 ALA 11 H 0.01 0.31 0.18 -0.55 8.40 8.35 1vs5P1 ALA 11 HA -0.02 0.10 0.53 -0.75 4.34 4.19 1vs5P1 ALA 11 HB3 -0.01 0.00 0.10 -0.04 1.41 1.47 1vs5P1 LYS 12 H -0.01 0.11 0.11 -0.55 8.42 8.08 1vs5P1 LYS 12 HA -0.01 0.04 0.37 -0.75 4.32 3.97 1vs5P1 LYS 12 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 1vs5P1 LYS 12 HB3 -0.01 0.02 0.06 -0.04 1.79 1.83 1vs5P1 LYS 12 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 1vs5P1 LYS 12 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 1vs5P1 LYS 12 HD2 -0.00 0.02 -0.11 -0.04 1.69 1.55 1vs5P1 LYS 12 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 1vs5P1 LYS 12 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 1vs5P1 LYS 12 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1vs5P1 LYS 13 H -0.00 0.12 0.14 -0.55 8.42 8.12 1vs5P1 LYS 13 HA 0.01 -0.01 0.35 -0.75 4.32 3.91 1vs5P1 LYS 13 HB2 0.00 0.23 -0.12 -0.04 1.87 1.94 1vs5P1 LYS 13 HB3 0.01 0.00 0.16 -0.04 1.79 1.92 1vs5P1 LYS 13 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 1vs5P1 LYS 13 HG3 0.00 -0.10 -0.14 -0.04 1.46 1.18 1vs5P1 LYS 13 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1vs5P1 LYS 13 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1vs5P1 LYS 13 HE2 0.00 -0.06 -0.13 -0.04 2.99 2.76 1vs5P1 LYS 13 HE3 0.00 0.10 -0.12 -0.04 2.99 2.93 1vs5P1 ARG 14 H -0.01 0.27 -1.21 -0.55 8.46 6.97 1vs5P1 ARG 14 HA 0.00 0.17 0.69 -0.75 4.34 4.44 1vs5P1 ARG 14 HB2 0.01 -0.16 0.08 -0.04 1.90 1.78 1vs5P1 ARG 14 HB3 0.01 0.01 0.08 -0.04 1.80 1.85 1vs5P1 ARG 14 HG2 0.00 0.17 -0.59 -0.04 1.67 1.22 1vs5P1 ARG 14 HG3 0.00 0.29 -0.23 -0.04 1.67 1.69 1vs5P1 ARG 14 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.09 1vs5P1 ARG 14 HD3 0.00 -0.07 -0.03 -0.04 3.22 3.09 1vs5P1 PRO 15 HA -0.09 -0.02 0.46 -0.51 4.44 4.28 1vs5P1 PRO 15 HB2 -0.73 -0.09 0.00 -0.04 2.28 1.41 1vs5P1 PRO 15 HB3 -0.22 0.03 0.03 -0.04 2.02 1.83 1vs5P1 PRO 15 HG2 0.03 0.06 0.03 -0.04 2.03 2.10 1vs5P1 PRO 15 HG3 0.06 0.02 0.00 -0.04 2.03 2.08 1vs5P1 PRO 15 HD2 0.00 0.24 -0.04 -0.04 3.68 3.85 1vs5P1 PRO 15 HD3 -0.01 0.00 -0.14 -0.04 3.65 3.46 1vs5P1 PHE 16 H -0.09 -0.14 0.08 -0.55 8.34 7.64 1vs5P1 PHE 16 HA -0.04 0.26 0.76 -0.75 4.62 4.84 1vs5P1 PHE 16 HB2 -0.07 0.06 -0.14 -0.04 3.15 2.96 1vs5P1 PHE 16 HB3 -0.05 -0.07 0.02 -0.04 3.06 2.92 1vs5P1 PHE 16 HD2 -0.04 -0.03 -0.09 -0.04 7.28 7.08 1vs5P1 PHE 16 HE2 -0.16 -0.05 -0.07 -0.04 7.38 7.06 1vs5P1 PHE 16 HZ -0.77 -0.06 -0.13 -0.04 7.32 6.32 1vs5P1 TYR 17 H -0.00 0.12 -0.06 -0.55 8.29 7.79 1vs5P1 TYR 17 HA 0.09 0.13 0.23 -0.75 4.56 4.26 1vs5P1 TYR 17 HB2 0.26 -0.00 -0.00 -0.04 3.06 3.27 1vs5P1 TYR 17 HB3 0.11 -0.09 -0.12 -0.04 2.98 2.85 1vs5P1 TYR 17 HD2 0.06 0.02 -0.19 -0.04 7.15 7.00 1vs5P1 TYR 17 HE2 0.05 0.07 -0.06 -0.04 6.85 6.87 1vs5P1 GLN 18 H -0.01 0.82 0.42 -0.55 8.47 9.16 1vs5P1 GLN 18 HA 0.17 0.10 1.02 -0.75 4.36 4.89 1vs5P1 GLN 18 HB2 -0.22 0.07 0.15 -0.04 2.15 2.10 1vs5P1 GLN 18 HB3 -0.53 -0.06 0.26 -0.04 2.02 1.65 1vs5P1 GLN 18 HG2 -0.24 -0.07 -0.02 -0.04 2.40 2.03 1vs5P1 GLN 18 HG3 -0.03 0.21 -0.04 -0.04 2.39 2.49 1vs5P1 GLN 18 HE21 -0.13 -0.02 -0.03 -0.04 6.97 6.75 1vs5P1 GLN 18 HE22 -0.13 -0.00 0.01 -0.04 7.69 7.53 1vs5P1 VAL 19 H 0.11 0.08 0.05 -0.55 8.24 7.93 1vs5P1 VAL 19 HA -0.01 0.11 0.54 -0.75 4.13 4.02 1vs5P1 VAL 19 HB 0.00 0.26 -0.03 -0.04 2.12 2.31 1vs5P1 VAL 19 HG13 -0.04 -0.04 -0.13 -0.04 0.97 0.72 1vs5P1 VAL 19 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.81 1vs5P1 VAL 20 H -0.06 0.52 0.33 -0.55 8.24 8.48 1vs5P1 VAL 20 HA -0.05 -0.07 0.70 -0.75 4.13 3.97 1vs5P1 VAL 20 HB -0.30 0.17 -0.25 -0.04 2.12 1.70 1vs5P1 VAL 20 HG13 -0.21 -0.02 -0.24 -0.04 0.97 0.46 1vs5P1 VAL 20 HG23 -0.21 -0.01 -0.36 -0.04 0.95 0.33 1vs5P1 VAL 21 H -0.05 0.49 0.20 -0.55 8.24 8.33 1vs5P1 VAL 21 HA -0.16 0.35 1.01 -0.75 4.13 4.57 1vs5P1 VAL 21 HB -0.63 -0.13 0.25 -0.04 2.12 1.57 1vs5P1 VAL 21 HG13 -0.79 -0.00 -0.09 -0.04 0.97 0.05 1vs5P1 VAL 21 HG23 -0.06 0.06 -0.00 -0.04 0.95 0.90 1vs5P1 ALA 22 H -0.10 0.58 0.33 -0.55 8.40 8.66 1vs5P1 ALA 22 HA -0.06 -0.07 0.99 -0.75 4.34 4.45 1vs5P1 ALA 22 HB3 0.06 0.00 0.08 -0.04 1.41 1.51 1vs5P1 ASP 23 H -0.01 0.14 0.11 -0.55 8.40 8.09 1vs5P1 ASP 23 HA -0.05 0.16 0.62 -0.75 4.63 4.61 1vs5P1 ASP 23 HB2 -0.04 0.02 0.00 -0.04 2.71 2.66 1vs5P1 ASP 23 HB3 -0.01 -0.05 0.07 -0.04 2.70 2.66 1vs5P1 SER 24 H -0.02 0.39 -0.02 -0.55 8.46 8.27 1vs5P1 SER 24 HA -0.01 0.01 0.37 -0.75 4.49 4.10 1vs5P1 SER 24 HB2 -0.01 0.13 0.22 -0.04 3.95 4.25 1vs5P1 SER 24 HB3 -0.01 0.14 0.17 -0.04 3.93 4.19 1vs5P1 ARG 25 H -0.00 0.03 -0.29 -0.55 8.46 7.64 1vs5P1 ARG 25 HA 0.00 0.13 0.51 -0.75 4.34 4.23 1vs5P1 ARG 25 HB2 -0.00 -0.05 -0.03 -0.04 1.90 1.78 1vs5P1 ARG 25 HB3 0.00 -0.02 0.06 -0.04 1.80 1.81 1vs5P1 ARG 25 HG2 0.00 -0.02 -0.00 -0.04 1.67 1.61 1vs5P1 ARG 25 HG3 0.00 0.03 -0.03 -0.04 1.67 1.63 1vs5P1 ARG 25 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.19 1vs5P1 ARG 25 HD3 -0.00 -0.12 -0.01 -0.04 3.22 3.05 1vs5P1 ASN 26 H 0.00 0.51 -0.39 -0.55 8.53 8.10 1vs5P1 ASN 26 HA 0.02 -0.08 0.39 -0.75 4.76 4.33 1vs5P1 ASN 26 HB2 0.02 0.37 0.20 -0.04 2.88 3.43 1vs5P1 ASN 26 HB3 0.05 0.05 0.04 -0.04 2.79 2.89 1vs5P1 ASN 26 HD21 -0.00 -0.00 -0.05 -0.04 7.03 6.93 1vs5P1 ASN 26 HD22 0.01 0.06 -0.03 -0.04 7.74 7.74 1vs5P1 ALA 27 H 0.04 -0.05 0.15 -0.55 8.40 7.99 1vs5P1 ALA 27 HA 0.03 0.18 0.37 -0.75 4.34 4.16 1vs5P1 ALA 27 HB3 0.04 -0.07 0.16 -0.04 1.41 1.50 1vs5P1 ARG 28 H 0.04 0.10 0.14 -0.55 8.46 8.18 1vs5P1 ARG 28 HA 0.04 0.14 0.43 -0.75 4.34 4.19 1vs5P1 ARG 28 HB2 0.05 0.02 0.02 -0.04 1.90 1.96 1vs5P1 ARG 28 HB3 0.04 0.03 0.13 -0.04 1.80 1.96 1vs5P1 ARG 28 HG2 0.03 -0.05 0.14 -0.04 1.67 1.75 1vs5P1 ARG 28 HG3 0.04 -0.10 0.01 -0.04 1.67 1.58 1vs5P1 ARG 28 HD2 0.02 0.04 -0.02 -0.04 3.22 3.23 1vs5P1 ARG 28 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 1vs5P1 ASN 29 H 0.07 -0.05 -0.23 -0.55 8.53 7.78 1vs5P1 ASN 29 HA 0.10 0.15 0.22 -0.75 4.76 4.48 1vs5P1 ASN 29 HB2 0.41 0.02 0.07 -0.04 2.88 3.35 1vs5P1 ASN 29 HB3 0.15 0.16 0.06 -0.04 2.79 3.12 1vs5P1 ASN 29 HD21 0.03 0.06 -0.04 -0.04 7.03 7.04 1vs5P1 ASN 29 HD22 0.25 -0.10 -0.18 -0.04 7.74 7.66 1vs5P1 GLY 30 H 0.13 -0.00 0.00 -0.55 8.43 8.02 1vs5P1 GLY 30 HA2 0.18 0.29 0.90 -0.51 4.01 4.86 1vs5P1 GLY 30 HA3 0.09 -0.01 0.26 -0.51 4.01 3.84 1vs5P1 ARG 31 H 0.19 0.04 0.08 -0.55 8.46 8.22 1vs5P1 ARG 31 HA -0.06 0.24 0.88 -0.75 4.34 4.64 1vs5P1 ARG 31 HB2 0.03 -0.09 -0.05 -0.04 1.90 1.76 1vs5P1 ARG 31 HB3 0.04 -0.04 0.05 -0.04 1.80 1.80 1vs5P1 ARG 31 HG2 -0.06 0.10 0.06 -0.04 1.67 1.73 1vs5P1 ARG 31 HG3 -0.02 -0.01 -0.01 -0.04 1.67 1.59 1vs5P1 ARG 31 HD2 -0.03 -0.07 -0.10 -0.04 3.22 2.97 1vs5P1 ARG 31 HD3 -0.09 0.00 -0.03 -0.04 3.22 3.06 1vs5P1 PHE 32 H -0.38 0.37 0.12 -0.55 8.34 7.90 1vs5P1 PHE 32 HA -0.07 -0.06 0.51 -0.75 4.62 4.25 1vs5P1 PHE 32 HB2 -0.06 0.03 -0.25 -0.04 3.15 2.83 1vs5P1 PHE 32 HB3 -0.03 0.14 -0.22 -0.04 3.06 2.91 1vs5P1 PHE 32 HD2 0.01 -0.12 -0.71 -0.04 7.28 6.42 1vs5P1 PHE 32 HE2 0.05 0.01 -0.24 -0.04 7.38 7.16 1vs5P1 PHE 32 HZ 0.06 0.03 -0.12 -0.04 7.32 7.24 1vs5P1 ILE 33 H -0.04 0.54 0.40 -0.55 8.25 8.60 1vs5P1 ILE 33 HA -0.07 0.05 0.55 -0.75 4.18 3.97 1vs5P1 ILE 33 HB -0.41 0.12 0.21 -0.04 1.89 1.76 1vs5P1 ILE 33 HG12 -0.38 0.01 -0.01 -0.04 1.49 1.07 1vs5P1 ILE 33 HG13 -0.12 -0.02 0.01 -0.04 1.21 1.04 1vs5P1 ILE 33 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.83 1vs5P1 ILE 33 HD13 -0.20 -0.04 -0.07 -0.04 0.88 0.53 1vs5P1 GLU 34 H 0.08 0.30 0.12 -0.55 8.60 8.55 1vs5P1 GLU 34 HA 0.26 0.07 0.42 -0.75 4.29 4.28 1vs5P1 GLU 34 HB2 0.20 0.02 0.08 -0.04 2.09 2.35 1vs5P1 GLU 34 HB3 0.23 0.11 -0.34 -0.04 1.99 1.94 1vs5P1 GLU 34 HG2 0.55 -0.00 -0.10 -0.04 2.34 2.74 1vs5P1 GLU 34 HG3 0.26 -0.10 -0.02 -0.04 2.34 2.44 1vs5P1 ARG 35 H 0.26 0.14 0.07 -0.55 8.46 8.38 1vs5P1 ARG 35 HA -0.02 0.05 0.56 -0.75 4.34 4.17 1vs5P1 ARG 35 HB2 0.00 -0.01 0.04 -0.04 1.90 1.89 1vs5P1 ARG 35 HB3 0.11 -0.05 0.10 -0.04 1.80 1.91 1vs5P1 ARG 35 HG2 0.06 -0.04 -0.37 -0.04 1.67 1.28 1vs5P1 ARG 35 HG3 -0.06 0.22 -0.07 -0.04 1.67 1.72 1vs5P1 ARG 35 HD2 0.03 0.02 -0.10 -0.04 3.22 3.13 1vs5P1 ARG 35 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.10 1vs5P1 VAL 36 H 0.02 0.41 0.21 -0.55 8.24 8.34 1vs5P1 VAL 36 HA 0.09 0.06 0.86 -0.75 4.13 4.39 1vs5P1 VAL 36 HB 0.15 0.01 -0.19 -0.04 2.12 2.04 1vs5P1 VAL 36 HG13 0.05 -0.03 -0.07 -0.04 0.97 0.88 1vs5P1 VAL 36 HG23 0.09 -0.03 -0.20 -0.04 0.95 0.77 1vs5P1 GLY 37 H 0.08 0.04 -0.11 -0.55 8.43 7.89 1vs5P1 GLY 37 HA2 -0.00 -0.13 0.08 -0.51 4.01 3.45 1vs5P1 GLY 37 HA3 -0.03 0.07 -0.09 -0.51 4.01 3.44 1vs5P1 PHE 38 H -0.40 0.06 0.23 -0.55 8.34 7.68 1vs5P1 PHE 38 HA 0.11 0.07 0.92 -0.75 4.62 4.96 1vs5P1 PHE 38 HB2 0.40 0.16 0.07 -0.04 3.15 3.74 1vs5P1 PHE 38 HB3 0.18 0.02 -0.18 -0.04 3.06 3.04 1vs5P1 PHE 38 HD2 0.02 0.09 -0.39 -0.04 7.28 6.95 1vs5P1 PHE 38 HE2 0.05 -0.01 -0.29 -0.04 7.38 7.09 1vs5P1 PHE 38 HZ 0.09 -0.01 -0.20 -0.04 7.32 7.15 1vs5P1 PHE 39 H 0.33 0.81 0.39 -0.55 8.34 9.31 1vs5P1 PHE 39 HA -0.05 0.13 1.08 -0.75 4.62 5.03 1vs5P1 PHE 39 HB2 -0.02 -0.03 -0.07 -0.04 3.15 2.99 1vs5P1 PHE 39 HB3 0.06 -0.04 0.03 -0.04 3.06 3.07 1vs5P1 PHE 39 HD2 -0.09 -0.02 0.02 -0.04 7.28 7.14 1vs5P1 PHE 39 HE2 -0.11 0.00 -0.07 -0.04 7.38 7.17 1vs5P1 PHE 39 HZ -0.06 0.01 -0.08 -0.04 7.32 7.14 1vs5P1 ASN 40 H -1.29 0.15 0.18 -0.55 8.53 7.03 1vs5P1 ASN 40 HA -0.51 0.05 0.59 -0.75 4.76 4.14 1vs5P1 ASN 40 HB2 -0.91 0.07 -0.06 -0.04 2.88 1.94 1vs5P1 ASN 40 HB3 -0.33 0.22 0.10 -0.04 2.79 2.74 1vs5P1 ASN 40 HD21 -0.10 -0.02 -0.12 -0.04 7.03 6.75 1vs5P1 ASN 40 HD22 -0.13 -0.01 -0.01 -0.04 7.74 7.55 1vs5P1 PRO 41 HA -0.24 0.07 0.75 -0.51 4.44 4.51 1vs5P1 PRO 41 HB2 -0.01 0.06 0.18 -0.04 2.28 2.47 1vs5P1 PRO 41 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 1vs5P1 PRO 41 HG2 0.28 0.00 0.02 -0.04 2.03 2.29 1vs5P1 PRO 41 HG3 -0.10 -0.02 -0.07 -0.04 2.03 1.80 1vs5P1 PRO 41 HD2 -0.09 0.29 0.16 -0.04 3.68 4.00 1vs5P1 PRO 41 HD3 -0.17 0.02 0.07 -0.04 3.65 3.52 1vs5P1 ILE 42 H -0.11 0.14 0.04 -0.55 8.25 7.76 1vs5P1 ILE 42 HA -0.04 0.22 0.80 -0.75 4.18 4.40 1vs5P1 ILE 42 HB -0.05 -0.03 0.09 -0.04 1.89 1.86 1vs5P1 ILE 42 HG12 -0.13 -0.12 -0.66 -0.04 1.49 0.54 1vs5P1 ILE 42 HG13 -0.06 0.05 -0.11 -0.04 1.21 1.05 1vs5P1 ILE 42 HG23 -0.02 0.00 0.12 -0.04 0.93 1.00 1vs5P1 ILE 42 HD13 -0.04 0.13 -0.03 -0.04 0.88 0.89 1vs5P1 ALA 43 H -0.02 0.32 0.17 -0.55 8.40 8.33 1vs5P1 ALA 43 HA -0.01 0.01 0.39 -0.75 4.34 3.98 1vs5P1 ALA 43 HB3 -0.01 0.07 0.01 -0.04 1.41 1.45 1vs5P1 SER 44 H -0.00 0.15 0.14 -0.55 8.46 8.20 1vs5P1 SER 44 HA -0.00 0.03 0.33 -0.75 4.49 4.09 1vs5P1 SER 44 HB2 -0.00 0.21 -0.06 -0.04 3.95 4.05 1vs5P1 SER 44 HB3 0.00 0.03 0.19 -0.04 3.93 4.11 1vs5P1 GLU 45 H -0.00 0.03 -0.09 -0.55 8.60 7.99 1vs5P1 GLU 45 HA 0.00 0.05 0.24 -0.75 4.29 3.82 1vs5P1 GLU 45 HB2 0.00 -0.03 0.03 -0.04 2.09 2.06 1vs5P1 GLU 45 HB3 0.00 0.09 -0.06 -0.04 1.99 1.99 1vs5P1 GLU 45 HG2 0.01 -0.10 0.13 -0.04 2.34 2.34 1vs5P1 GLU 45 HG3 0.01 0.02 0.02 -0.04 2.34 2.34 1vs5P1 LYS 46 H -0.00 0.03 -0.38 -0.55 8.42 7.52 1vs5P1 LYS 46 HA 0.01 0.10 0.46 -0.75 4.32 4.14 1vs5P1 LYS 46 HB2 0.00 -0.01 0.16 -0.04 1.87 1.98 1vs5P1 LYS 46 HB3 -0.00 0.09 0.10 -0.04 1.79 1.93 1vs5P1 LYS 46 HG2 -0.01 0.14 -0.09 -0.04 1.46 1.46 1vs5P1 LYS 46 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 1vs5P1 LYS 46 HD2 -0.03 -0.24 0.03 -0.04 1.69 1.41 1vs5P1 LYS 46 HD3 -0.01 0.35 -0.10 -0.04 1.68 1.88 1vs5P1 LYS 46 HE2 -0.01 -0.01 -0.19 -0.04 2.99 2.74 1vs5P1 LYS 46 HE3 -0.03 0.09 -0.18 -0.04 2.99 2.84 1vs5P1 GLU 47 H 0.01 0.72 -0.40 -0.55 8.60 8.39 1vs5P1 GLU 47 HA 0.02 -0.02 0.25 -0.75 4.29 3.79 1vs5P1 GLU 47 HB2 0.03 0.31 0.18 -0.04 2.09 2.57 1vs5P1 GLU 47 HB3 0.03 -0.17 0.19 -0.04 1.99 2.00 1vs5P1 GLU 47 HG2 0.02 -0.03 -0.44 -0.04 2.34 1.84 1vs5P1 GLU 47 HG3 0.02 -0.02 -0.06 -0.04 2.34 2.24 1vs5P1 GLU 48 H 0.05 0.05 0.13 -0.55 8.60 8.28 1vs5P1 GLU 48 HA 0.05 -0.02 0.37 -0.75 4.29 3.94 1vs5P1 GLU 48 HB2 0.08 -0.02 0.15 -0.04 2.09 2.26 1vs5P1 GLU 48 HB3 0.17 0.05 -0.05 -0.04 1.99 2.11 1vs5P1 GLU 48 HG2 0.11 0.00 0.01 -0.04 2.34 2.42 1vs5P1 GLU 48 HG3 0.05 -0.09 0.12 -0.04 2.34 2.38 1vs5P1 GLY 49 H 0.05 -0.11 0.23 -0.55 8.43 8.04 1vs5P1 GLY 49 HA2 0.13 0.15 0.49 -0.51 4.01 4.28 1vs5P1 GLY 49 HA3 -0.01 0.07 0.24 -0.51 4.01 3.79 1vs5P1 THR 50 H -0.02 -0.01 0.21 -0.55 8.28 7.91 1vs5P1 THR 50 HA -0.10 0.32 0.86 -0.75 4.39 4.71 1vs5P1 THR 50 HB 0.03 -0.05 0.04 -0.04 4.32 4.30 1vs5P1 THR 50 HG23 0.13 -0.00 -0.07 -0.04 1.22 1.25 1vs5P1 ARG 51 H -0.37 1.02 0.44 -0.55 8.46 9.00 1vs5P1 ARG 51 HA -0.21 0.10 0.72 -0.75 4.34 4.20 1vs5P1 ARG 51 HB2 -0.90 -0.12 0.08 -0.04 1.90 0.92 1vs5P1 ARG 51 HB3 -0.25 -0.11 0.11 -0.04 1.80 1.52 1vs5P1 ARG 51 HG2 -0.28 0.26 0.01 -0.04 1.67 1.62 1vs5P1 ARG 51 HG3 -1.05 -0.01 -0.36 -0.04 1.67 0.21 1vs5P1 ARG 51 HD2 0.06 0.03 -0.05 -0.04 3.22 3.23 1vs5P1 ARG 51 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.14 1vs5P1 LEU 52 H -0.09 -0.09 0.21 -0.55 8.37 7.86 1vs5P1 LEU 52 HA -0.04 0.30 0.62 -0.75 4.35 4.47 1vs5P1 LEU 52 HB2 -0.04 -0.04 -0.10 -0.04 1.64 1.42 1vs5P1 LEU 52 HB3 -0.02 0.05 -0.05 -0.04 1.64 1.58 1vs5P1 LEU 52 HG -0.06 0.03 -0.20 -0.04 1.64 1.37 1vs5P1 LEU 52 HD13 -0.07 0.09 -0.05 -0.04 0.93 0.87 1vs5P1 LEU 52 HD23 -0.07 -0.07 -0.58 -0.04 0.89 0.13 1vs5P1 ASP 53 H -0.04 -0.07 0.17 -0.55 8.40 7.92 1vs5P1 ASP 53 HA 0.00 0.06 0.37 -0.75 4.63 4.30 1vs5P1 ASP 53 HB2 0.04 0.20 -0.00 -0.04 2.71 2.91 1vs5P1 ASP 53 HB3 0.03 -0.03 0.19 -0.04 2.70 2.85 1vs5P1 LEU 54 H -0.01 0.08 -0.14 -0.55 8.37 7.75 1vs5P1 LEU 54 HA 0.01 0.09 0.20 -0.75 4.35 3.89 1vs5P1 LEU 54 HB2 -0.01 0.01 0.07 -0.04 1.64 1.68 1vs5P1 LEU 54 HB3 -0.00 -0.05 0.04 -0.04 1.64 1.59 1vs5P1 LEU 54 HG 0.00 -0.03 -0.12 -0.04 1.64 1.45 1vs5P1 LEU 54 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 1vs5P1 LEU 54 HD23 -0.01 0.04 0.05 -0.04 0.89 0.94 1vs5P1 ASP 55 H 0.01 0.00 -0.35 -0.55 8.40 7.52 1vs5P1 ASP 55 HA 0.01 0.08 0.40 -0.75 4.63 4.36 1vs5P1 ASP 55 HB2 0.01 -0.07 0.10 -0.04 2.71 2.71 1vs5P1 ASP 55 HB3 -0.00 0.04 -0.02 -0.04 2.70 2.68 1vs5P1 ARG 56 H 0.03 0.22 0.06 -0.55 8.46 8.21 1vs5P1 ARG 56 HA -0.01 0.02 0.41 -0.75 4.34 4.01 1vs5P1 ARG 56 HB2 0.04 -0.06 0.15 -0.04 1.90 1.99 1vs5P1 ARG 56 HB3 0.09 0.08 0.02 -0.04 1.80 1.96 1vs5P1 ARG 56 HG2 0.11 -0.02 -0.01 -0.04 1.67 1.71 1vs5P1 ARG 56 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 1vs5P1 ARG 56 HD2 0.09 -0.03 0.01 -0.04 3.22 3.25 1vs5P1 ARG 56 HD3 0.18 0.05 -0.08 -0.04 3.22 3.33 1vs5P1 ILE 57 H 0.07 0.35 -0.39 -0.55 8.25 7.73 1vs5P1 ILE 57 HA 0.19 -0.02 0.30 -0.75 4.18 3.90 1vs5P1 ILE 57 HB 0.05 0.18 0.04 -0.04 1.89 2.11 1vs5P1 ILE 57 HG12 0.07 0.18 -0.12 -0.04 1.49 1.57 1vs5P1 ILE 57 HG13 0.03 -0.08 -0.13 -0.04 1.21 0.98 1vs5P1 ILE 57 HG23 0.06 -0.02 -0.23 -0.04 0.93 0.70 1vs5P1 ILE 57 HD13 0.09 -0.02 -0.08 -0.04 0.88 0.83 1vs5P1 ALA 58 H 0.04 0.50 -0.18 -0.55 8.40 8.22 1vs5P1 ALA 58 HA 0.04 -0.01 0.30 -0.75 4.34 3.91 1vs5P1 ALA 58 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 1vs5P1 HIS 59 H 0.06 0.28 -0.22 -0.55 8.41 7.99 1vs5P1 HIS 59 HA -0.14 0.02 0.31 -0.75 4.63 4.07 1vs5P1 HIS 59 HB2 -0.23 -0.00 0.13 -0.04 3.26 3.12 1vs5P1 HIS 59 HB3 -0.52 0.03 0.13 -0.04 3.20 2.81 1vs5P1 HIS 59 HD2 -1.39 -0.01 -0.09 -0.04 6.97 5.43 1vs5P1 HIS 59 HE1 -0.17 -0.01 -0.02 -0.04 7.75 7.51 1vs5P1 TRP 60 H 0.02 0.28 -0.09 -0.55 7.97 7.63 1vs5P1 TRP 60 HA -0.05 0.04 0.40 -0.75 4.62 4.27 1vs5P1 TRP 60 HB2 0.04 0.10 0.12 -0.04 3.23 3.44 1vs5P1 TRP 60 HB3 0.02 -0.05 -0.07 -0.04 3.23 3.10 1vs5P1 TRP 60 HD1 0.07 0.05 -0.04 -0.04 7.22 7.26 1vs5P1 TRP 60 HE1 0.08 -0.00 -0.05 -0.04 10.20 10.19 1vs5P1 TRP 60 HE3 0.01 -0.00 -0.02 -0.04 7.59 7.53 1vs5P1 TRP 60 HZ2 0.08 0.01 -0.06 -0.04 7.44 7.43 1vs5P1 TRP 60 HZ3 0.03 0.02 -0.03 -0.04 7.13 7.11 1vs5P1 TRP 60 HH2 0.07 -0.00 -0.03 -0.04 7.19 7.19 1vs5P1 VAL 61 H 0.20 0.53 0.00 -0.55 8.24 8.43 1vs5P1 VAL 61 HA 0.10 0.32 0.45 -0.75 4.13 4.24 1vs5P1 VAL 61 HB 0.04 -0.04 0.03 -0.04 2.12 2.11 1vs5P1 VAL 61 HG13 0.08 0.01 -0.05 -0.04 0.97 0.96 1vs5P1 VAL 61 HG23 0.05 0.08 -0.05 -0.04 0.95 0.99 1vs5P1 GLY 62 H 0.02 0.67 -0.37 -0.55 8.43 8.20 1vs5P1 GLY 62 HA2 -0.00 0.03 0.59 -0.51 4.01 4.11 1vs5P1 GLY 62 HA3 -0.03 0.01 0.31 -0.51 4.01 3.80 1vs5P1 GLN 63 H 0.01 0.49 -0.37 -0.55 8.47 8.06 1vs5P1 GLN 63 HA -0.05 0.11 0.86 -0.75 4.36 4.52 1vs5P1 GLN 63 HB2 -0.12 0.17 0.24 -0.04 2.15 2.40 1vs5P1 GLN 63 HB3 0.05 -0.12 0.17 -0.04 2.02 2.08 1vs5P1 GLN 63 HG2 -0.56 -0.09 -0.01 -0.04 2.40 1.70 1vs5P1 GLN 63 HG3 -0.15 -0.07 0.08 -0.04 2.39 2.21 1vs5P1 GLN 63 HE21 -0.20 -0.10 -0.17 -0.04 6.97 6.46 1vs5P1 GLN 63 HE22 -0.36 0.95 0.04 -0.04 7.69 8.28 1vs5P1 GLY 64 H 0.04 0.29 -0.30 -0.55 8.43 7.92 1vs5P1 GLY 64 HA2 0.03 -0.02 0.25 -0.51 4.01 3.77 1vs5P1 GLY 64 HA3 0.05 0.13 0.86 -0.51 4.01 4.54 1vs5P1 ALA 65 H 0.13 0.51 -0.09 -0.55 8.40 8.41 1vs5P1 ALA 65 HA 0.04 0.25 0.36 -0.75 4.34 4.22 1vs5P1 ALA 65 HB3 0.14 -0.06 -0.43 -0.04 1.41 1.02 1vs5P1 THR 66 H 0.01 0.55 0.41 -0.55 8.28 8.70 1vs5P1 THR 66 HA 0.01 0.14 0.73 -0.75 4.39 4.51 1vs5P1 THR 66 HB -0.00 0.04 0.13 -0.04 4.32 4.44 1vs5P1 THR 66 HG23 -0.01 -0.05 -0.19 -0.04 1.22 0.93 1vs5P1 ILE 67 H -0.00 0.21 0.17 -0.55 8.25 8.08 1vs5P1 ILE 67 HA -0.02 0.05 0.96 -0.75 4.18 4.42 1vs5P1 ILE 67 HB -0.00 0.04 -0.02 -0.04 1.89 1.86 1vs5P1 ILE 67 HG12 -0.04 0.19 -0.26 -0.04 1.49 1.33 1vs5P1 ILE 67 HG13 -0.04 0.02 0.01 -0.04 1.21 1.17 1vs5P1 ILE 67 HG23 -0.01 0.01 0.07 -0.04 0.93 0.96 1vs5P1 ILE 67 HD13 -0.03 0.01 -0.24 -0.04 0.88 0.57 1vs5P1 SER 68 H -0.04 0.25 0.09 -0.55 8.46 8.21 1vs5P1 SER 68 HA -0.03 0.16 0.43 -0.75 4.49 4.29 1vs5P1 SER 68 HB2 -0.03 0.12 0.09 -0.04 3.95 4.08 1vs5P1 SER 68 HB3 -0.06 -0.03 0.14 -0.04 3.93 3.94 1vs5P1 ASP 69 H -0.04 0.17 0.17 -0.55 8.40 8.15 1vs5P1 ASP 69 HA -0.05 0.17 0.42 -0.75 4.63 4.42 1vs5P1 ASP 69 HB2 -0.05 -0.07 0.16 -0.04 2.71 2.70 1vs5P1 ASP 69 HB3 -0.04 0.07 0.06 -0.04 2.70 2.74 1vs5P1 ARG 70 H -0.09 0.11 0.01 -0.55 8.46 7.94 1vs5P1 ARG 70 HA -0.14 0.12 0.37 -0.75 4.34 3.93 1vs5P1 ARG 70 HB2 -0.13 0.05 0.12 -0.04 1.90 1.90 1vs5P1 ARG 70 HB3 -0.16 -0.09 0.10 -0.04 1.80 1.62 1vs5P1 ARG 70 HG2 -0.27 0.03 -0.04 -0.04 1.67 1.36 1vs5P1 ARG 70 HG3 -0.37 0.01 -0.23 -0.04 1.67 1.05 1vs5P1 ARG 70 HD2 -0.24 -0.03 0.05 -0.04 3.22 2.96 1vs5P1 ARG 70 HD3 -0.14 0.02 0.01 -0.04 3.22 3.07 1vs5P1 VAL 71 H -0.14 0.05 -0.19 -0.55 8.24 7.41 1vs5P1 VAL 71 HA -0.25 0.04 0.32 -0.75 4.13 3.49 1vs5P1 VAL 71 HB -0.11 -0.05 0.03 -0.04 2.12 1.94 1vs5P1 VAL 71 HG13 -0.07 0.14 0.08 -0.04 0.97 1.08 1vs5P1 VAL 71 HG23 -0.08 0.05 -0.10 -0.04 0.95 0.79 1vs5P1 ALA 72 H -0.09 0.38 -0.54 -0.55 8.40 7.60 1vs5P1 ALA 72 HA -0.06 -0.00 0.37 -0.75 4.34 3.89 1vs5P1 ALA 72 HB3 -0.05 0.08 0.08 -0.04 1.41 1.48 1vs5P1 ALA 73 H -0.11 0.58 -0.05 -0.55 8.40 8.28 1vs5P1 ALA 73 HA -0.07 -0.02 0.43 -0.75 4.34 3.93 1vs5P1 ALA 73 HB3 -0.10 0.03 0.11 -0.04 1.41 1.40 1vs5P1 LEU 74 H -0.22 0.37 -0.30 -0.55 8.37 7.68 1vs5P1 LEU 74 HA -0.20 -0.02 0.31 -0.75 4.35 3.68 1vs5P1 LEU 74 HB2 -0.20 0.18 0.10 -0.04 1.64 1.68 1vs5P1 LEU 74 HB3 -0.27 -0.06 -0.04 -0.04 1.64 1.23 1vs5P1 LEU 74 HG -0.40 0.13 0.05 -0.04 1.64 1.37 1vs5P1 LEU 74 HD13 -0.47 -0.02 -0.08 -0.04 0.93 0.32 1vs5P1 LEU 74 HD23 -1.26 -0.04 -0.09 -0.04 0.89 -0.54 1vs5P1 ILE 75 H -0.10 0.45 -0.14 -0.55 8.25 7.92 1vs5P1 ILE 75 HA -0.05 -0.02 0.35 -0.75 4.18 3.70 1vs5P1 ILE 75 HB -0.04 0.08 0.09 -0.04 1.89 1.98 1vs5P1 ILE 75 HG12 -0.04 -0.11 -0.08 -0.04 1.49 1.23 1vs5P1 ILE 75 HG13 -0.06 0.08 0.00 -0.04 1.21 1.18 1vs5P1 ILE 75 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1vs5P1 ILE 75 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 1vs5P1 LYS 76 H -0.06 0.63 -0.05 -0.55 8.42 8.39 1vs5P1 LYS 76 HA -0.03 0.00 0.46 -0.75 4.32 4.00 1vs5P1 LYS 76 HB2 -0.04 -0.06 0.17 -0.04 1.87 1.89 1vs5P1 LYS 76 HB3 -0.03 -0.06 -0.02 -0.04 1.79 1.64 1vs5P1 LYS 76 HG2 -0.04 0.19 0.06 -0.04 1.46 1.63 1vs5P1 LYS 76 HG3 -0.03 -0.09 -0.05 -0.04 1.46 1.26 1vs5P1 LYS 76 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.56 1vs5P1 LYS 76 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1vs5P1 LYS 76 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.88 1vs5P1 LYS 76 HE3 -0.02 0.04 0.02 -0.04 2.99 2.99 1vs5P1 GLU 77 H -0.05 0.62 0.11 -0.55 8.60 8.75 1vs5P1 GLU 77 HA -0.02 -0.06 0.37 -0.75 4.29 3.82 1vs5P1 GLU 77 HB2 -0.03 0.05 0.06 -0.04 2.09 2.13 1vs5P1 GLU 77 HB3 -0.01 -0.10 0.02 -0.04 1.99 1.85 1vs5P1 GLU 77 HG2 -0.03 -0.07 0.06 -0.04 2.34 2.26 1vs5P1 GLU 77 HG3 -0.05 0.13 0.20 -0.04 2.34 2.57 1vs5P1 VAL 78 H -0.03 0.33 -0.38 -0.55 8.24 7.61 1vs5P1 VAL 78 HA -0.01 -0.04 0.42 -0.75 4.13 3.75 1vs5P1 VAL 78 HB -0.02 0.07 0.08 -0.04 2.12 2.22 1vs5P1 VAL 78 HG13 -0.03 -0.02 -0.24 -0.04 0.97 0.64 1vs5P1 VAL 78 HG23 -0.01 -0.06 0.01 -0.04 0.95 0.85 1vs5P1 ASN 79 H -0.01 0.03 0.09 -0.55 8.53 8.10 1vs5P1 ASN 79 HA -0.01 0.00 0.40 -0.75 4.76 4.40 1vs5P1 ASN 79 HB2 -0.01 -0.05 0.17 -0.04 2.88 2.96 1vs5P1 ASN 79 HB3 -0.01 0.12 0.07 -0.04 2.79 2.94 1vs5P1 ASN 79 HD21 -0.00 -0.01 0.04 -0.04 7.03 7.01 1vs5P1 ASN 79 HD22 -0.00 -0.03 0.04 -0.04 7.74 7.71 1vs5P1 LYS 80 H -0.01 0.41 0.42 -0.55 8.42 8.68 1vs5P1 LYS 80 HA -0.01 -0.01 0.38 -0.75 4.32 3.91 1vs5P1 LYS 80 HB2 -0.02 0.41 0.17 -0.04 1.87 2.39 1vs5P1 LYS 80 HB3 -0.01 -0.12 0.12 -0.04 1.79 1.73 1vs5P1 LYS 80 HG2 -0.01 -0.04 -0.12 -0.04 1.46 1.25 1vs5P1 LYS 80 HG3 -0.01 -0.07 0.00 -0.04 1.46 1.34 1vs5P1 LYS 80 HD2 -0.02 0.02 -0.14 -0.04 1.69 1.51 1vs5P1 LYS 80 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.55 1vs5P1 LYS 80 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1vs5P1 LYS 80 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1vs5P1 ALA 81 H -0.01 -0.00 -0.16 -0.55 8.40 7.68 1vs5P1 ALA 81 HA -0.01 0.04 0.35 -0.75 4.34 3.97 1vs5P1 ALA 81 HB3 -0.00 -0.03 0.09 -0.04 1.41 1.42 1vs5P1 ALA 82 H -0.00 0.02 -0.07 -0.55 8.40 7.79 1vs5P1 ALA 82 HA -0.00 0.20 0.46 -0.75 4.34 4.24 1vs5P1 ALA 82 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41