============================================================================= 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. TYR 4 0.840 3.265 8.426 12.597 -99.200 -91.000 TYR 33 0.840 7.581 20.816 13.027 -99.200 -91.000 TYR 50 0.840 0.499 12.199 -9.462 -99.200 -91.000 TYR 59 0.840 18.171 10.767 -5.164 -99.200 -91.000 PHE 60 1.000 10.185 7.921 -5.570 -99.200 -91.000 TRP 62 1.040 11.053 4.265 3.851 -99.200 -91.000 TRP6 62 1.020 12.233 3.190 5.603 -99.200 -91.000 TYR 63 0.840 14.549 10.998 5.804 -99.200 -91.000 PHE 97 1.000 13.824 -1.731 7.270 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bvzA1 MET 1 HA 0.05 -0.16 0.15 -0.75 4.52 3.81 2bvzA1 MET 1 HB2 0.02 -0.01 -0.10 -0.04 2.15 2.02 2bvzA1 MET 1 HB3 0.04 0.00 -0.16 -0.04 2.03 1.87 2bvzA1 MET 1 HG2 0.04 -0.08 -0.13 -0.04 2.63 2.41 2bvzA1 MET 1 HG3 0.02 -0.01 -0.03 -0.04 2.56 2.50 2bvzA1 MET 1 HE3 0.03 0.03 0.05 -0.04 2.10 2.18 2bvzA1 ARG 2 H 0.09 0.58 0.29 -0.55 8.46 8.87 2bvzA1 ARG 2 HA -0.08 0.20 0.91 -0.75 4.34 4.61 2bvzA1 ARG 2 HB2 0.08 -0.04 0.04 -0.04 1.90 1.94 2bvzA1 ARG 2 HB3 -0.43 0.03 0.07 -0.04 1.80 1.42 2bvzA1 ARG 2 HG2 0.03 -0.01 -0.36 -0.04 1.67 1.28 2bvzA1 ARG 2 HG3 0.05 -0.07 -0.01 -0.04 1.67 1.60 2bvzA1 ARG 2 HD2 -0.09 -0.02 0.06 -0.04 3.22 3.13 2bvzA1 ARG 2 HD3 -0.06 0.11 0.13 -0.04 3.22 3.36 2bvzA1 ARG 3 H -0.23 0.18 0.23 -0.55 8.46 8.09 2bvzA1 ARG 3 HA -0.05 0.32 1.12 -0.75 4.34 4.98 2bvzA1 ARG 3 HB2 -0.05 0.00 0.06 -0.04 1.90 1.88 2bvzA1 ARG 3 HB3 -0.09 -0.02 0.20 -0.04 1.80 1.85 2bvzA1 ARG 3 HG2 0.00 -0.09 -0.10 -0.04 1.67 1.44 2bvzA1 ARG 3 HG3 0.00 0.11 -0.01 -0.04 1.67 1.73 2bvzA1 ARG 3 HD2 0.01 0.00 -0.04 -0.04 3.22 3.16 2bvzA1 ARG 3 HD3 0.06 -0.02 -0.06 -0.04 3.22 3.16 2bvzA1 TYR 4 H 0.08 0.81 0.46 -0.55 8.29 9.09 2bvzA1 TYR 4 HA 0.00 0.08 1.12 -0.75 4.56 5.01 2bvzA1 TYR 4 HB2 -0.05 -0.04 -0.07 -0.04 3.06 2.86 2bvzA1 TYR 4 HB3 -0.04 0.05 -0.01 -0.04 2.98 2.94 2bvzA1 TYR 4 HD2 -0.01 0.06 -0.33 -0.04 7.15 6.83 2bvzA1 TYR 4 HE2 -0.00 0.01 -0.14 -0.04 6.85 6.68 2bvzA1 GLU 5 H 0.14 0.70 0.32 -0.55 8.60 9.22 2bvzA1 GLU 5 HA -0.27 0.36 1.13 -0.75 4.29 4.75 2bvzA1 GLU 5 HB2 0.17 -0.02 0.10 -0.04 2.09 2.30 2bvzA1 GLU 5 HB3 0.18 0.01 0.00 -0.04 1.99 2.14 2bvzA1 GLU 5 HG2 0.18 0.06 -0.03 -0.04 2.34 2.51 2bvzA1 GLU 5 HG3 0.17 -0.08 -0.24 -0.04 2.34 2.15 2bvzA1 VAL 6 H -0.31 0.67 0.34 -0.55 8.24 8.39 2bvzA1 VAL 6 HA -0.05 0.22 1.04 -0.75 4.13 4.59 2bvzA1 VAL 6 HB -0.12 -0.06 0.10 -0.04 2.12 2.00 2bvzA1 VAL 6 HG13 -0.12 0.00 -0.22 -0.04 0.97 0.59 2bvzA1 VAL 6 HG23 -0.13 0.01 -0.20 -0.04 0.95 0.59 2bvzA1 ASN 7 H 0.03 0.70 0.33 -0.55 8.53 9.04 2bvzA1 ASN 7 HA 0.18 0.22 1.03 -0.75 4.76 5.44 2bvzA1 ASN 7 HB2 0.10 0.01 0.22 -0.04 2.88 3.17 2bvzA1 ASN 7 HB3 0.15 0.00 -0.01 -0.04 2.79 2.90 2bvzA1 ASN 7 HD21 0.29 -0.04 -0.12 -0.04 7.03 7.12 2bvzA1 ASN 7 HD22 0.15 0.14 -0.03 -0.04 7.74 7.96 2bvzA1 ILE 8 H 0.12 0.73 0.38 -0.55 8.25 8.93 2bvzA1 ILE 8 HA -0.05 0.37 1.19 -0.75 4.18 4.94 2bvzA1 ILE 8 HB 0.12 -0.06 0.07 -0.04 1.89 1.97 2bvzA1 ILE 8 HG12 -0.05 0.05 -0.15 -0.04 1.49 1.31 2bvzA1 ILE 8 HG13 0.02 -0.09 -0.50 -0.04 1.21 0.60 2bvzA1 ILE 8 HG23 -0.00 0.01 -0.16 -0.04 0.93 0.73 2bvzA1 ILE 8 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.60 2bvzA1 VAL 9 H -0.13 0.58 0.34 -0.55 8.24 8.48 2bvzA1 VAL 9 HA -0.38 0.23 0.88 -0.75 4.13 4.10 2bvzA1 VAL 9 HB -0.23 -0.09 0.11 -0.04 2.12 1.86 2bvzA1 VAL 9 HG13 -0.31 0.01 -0.19 -0.04 0.97 0.44 2bvzA1 VAL 9 HG23 -0.82 0.01 -0.21 -0.04 0.95 -0.11 2bvzA1 LEU 10 H 0.03 0.71 0.32 -0.55 8.37 8.88 2bvzA1 LEU 10 HA -0.00 0.29 1.20 -0.75 4.35 5.08 2bvzA1 LEU 10 HB2 0.13 -0.01 0.06 -0.04 1.64 1.78 2bvzA1 LEU 10 HB3 0.03 -0.01 0.11 -0.04 1.64 1.73 2bvzA1 LEU 10 HG 0.10 0.01 -0.20 -0.04 1.64 1.51 2bvzA1 LEU 10 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.84 2bvzA1 LEU 10 HD23 0.02 -0.00 -0.16 -0.04 0.89 0.70 2bvzA1 ASN 11 H 0.01 0.55 0.33 -0.55 8.53 8.87 2bvzA1 ASN 11 HA 0.02 0.14 0.48 -0.75 4.76 4.64 2bvzA1 ASN 11 HB2 0.00 0.12 0.21 -0.04 2.88 3.17 2bvzA1 ASN 11 HB3 -0.00 -0.10 0.17 -0.04 2.79 2.82 2bvzA1 ASN 11 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 2bvzA1 ASN 11 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.69 2bvzA1 PRO 12 HA 0.12 0.09 0.51 -0.51 4.44 4.65 2bvzA1 PRO 12 HB2 0.08 0.00 -0.04 -0.04 2.28 2.28 2bvzA1 PRO 12 HB3 0.11 -0.04 -0.15 -0.04 2.02 1.89 2bvzA1 PRO 12 HG2 0.04 -0.02 0.01 -0.04 2.03 2.02 2bvzA1 PRO 12 HG3 0.05 0.17 0.03 -0.04 2.03 2.23 2bvzA1 PRO 12 HD2 0.03 0.05 0.28 -0.04 3.68 3.99 2bvzA1 PRO 12 HD3 0.04 0.28 0.34 -0.04 3.65 4.27 2bvzA1 ASN 13 H 0.02 0.08 -0.32 -0.55 8.53 7.77 2bvzA1 ASN 13 HA 0.01 0.25 0.77 -0.75 4.76 5.04 2bvzA1 ASN 13 HB2 0.01 -0.01 0.03 -0.04 2.88 2.87 2bvzA1 ASN 13 HB3 0.01 -0.00 0.14 -0.04 2.79 2.89 2bvzA1 ASN 13 HD21 0.02 0.05 -0.00 -0.04 7.03 7.05 2bvzA1 ASN 13 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2bvzA1 LEU 14 H -0.04 0.24 -0.39 -0.55 8.37 7.64 2bvzA1 LEU 14 HA -0.03 0.08 0.66 -0.75 4.35 4.31 2bvzA1 LEU 14 HB2 -0.11 0.05 -0.04 -0.04 1.64 1.50 2bvzA1 LEU 14 HB3 -0.06 -0.11 -0.02 -0.04 1.64 1.41 2bvzA1 LEU 14 HG -0.03 0.08 -0.06 -0.04 1.64 1.59 2bvzA1 LEU 14 HD13 -0.05 -0.00 -0.09 -0.04 0.93 0.75 2bvzA1 LEU 14 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 2bvzA1 ASP 15 H -0.03 0.07 0.19 -0.55 8.40 8.08 2bvzA1 ASP 15 HA -0.04 0.25 0.66 -0.75 4.63 4.74 2bvzA1 ASP 15 HB2 -0.02 -0.01 0.16 -0.04 2.71 2.80 2bvzA1 ASP 15 HB3 -0.02 0.15 0.11 -0.04 2.70 2.90 2bvzA1 GLN 16 H -0.03 0.23 0.15 -0.55 8.47 8.27 2bvzA1 GLN 16 HA -0.07 0.10 0.28 -0.75 4.36 3.91 2bvzA1 GLN 16 HB2 -0.02 0.05 0.09 -0.04 2.15 2.23 2bvzA1 GLN 16 HB3 -0.02 0.07 0.15 -0.04 2.02 2.17 2bvzA1 GLN 16 HG2 -0.01 -0.05 0.07 -0.04 2.40 2.37 2bvzA1 GLN 16 HG3 -0.02 0.02 -0.20 -0.04 2.39 2.15 2bvzA1 GLN 16 HE21 -0.00 0.04 -0.01 -0.04 6.97 6.96 2bvzA1 GLN 16 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2bvzA1 SER 17 H -0.03 0.04 -0.42 -0.55 8.46 7.50 2bvzA1 SER 17 HA -0.02 0.13 0.47 -0.75 4.49 4.32 2bvzA1 SER 17 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 2bvzA1 SER 17 HB3 -0.02 -0.05 0.06 -0.04 3.93 3.89 2bvzA1 GLN 18 H -0.03 0.15 -0.02 -0.55 8.47 8.02 2bvzA1 GLN 18 HA -0.02 0.09 0.46 -0.75 4.36 4.13 2bvzA1 GLN 18 HB2 -0.04 0.03 0.09 -0.04 2.15 2.19 2bvzA1 GLN 18 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 2bvzA1 GLN 18 HG2 -0.02 0.06 0.05 -0.04 2.40 2.45 2bvzA1 GLN 18 HG3 -0.02 -0.11 0.13 -0.04 2.39 2.35 2bvzA1 GLN 18 HE21 -0.01 0.07 0.03 -0.04 6.97 7.02 2bvzA1 GLN 18 HE22 -0.01 0.02 0.03 -0.04 7.69 7.68 2bvzA1 LEU 19 H -0.07 0.49 -0.26 -0.55 8.37 7.99 2bvzA1 LEU 19 HA -0.08 0.04 0.33 -0.75 4.35 3.89 2bvzA1 LEU 19 HB2 -0.18 0.06 -0.16 -0.04 1.64 1.32 2bvzA1 LEU 19 HB3 -0.11 0.08 0.01 -0.04 1.64 1.57 2bvzA1 LEU 19 HG -0.46 0.02 -0.10 -0.04 1.64 1.05 2bvzA1 LEU 19 HD13 -0.05 -0.01 -0.24 -0.04 0.93 0.59 2bvzA1 LEU 19 HD23 -0.35 0.00 -0.06 -0.04 0.89 0.44 2bvzA1 ALA 20 H -0.03 0.49 -0.21 -0.55 8.40 8.10 2bvzA1 ALA 20 HA 0.00 0.02 0.37 -0.75 4.34 3.98 2bvzA1 ALA 20 HB3 -0.00 0.04 0.11 -0.04 1.41 1.51 2bvzA1 LEU 21 H -0.01 0.33 -0.34 -0.55 8.37 7.80 2bvzA1 LEU 21 HA 0.00 0.03 0.46 -0.75 4.35 4.09 2bvzA1 LEU 21 HB2 -0.01 0.04 0.13 -0.04 1.64 1.76 2bvzA1 LEU 21 HB3 -0.01 0.14 0.18 -0.04 1.64 1.92 2bvzA1 LEU 21 HG -0.00 -0.01 -0.18 -0.04 1.64 1.41 2bvzA1 LEU 21 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 2bvzA1 LEU 21 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.84 2bvzA1 GLU 22 H -0.01 0.56 -0.05 -0.55 8.60 8.55 2bvzA1 GLU 22 HA 0.00 -0.00 0.40 -0.75 4.29 3.93 2bvzA1 GLU 22 HB2 0.00 0.15 0.12 -0.04 2.09 2.32 2bvzA1 GLU 22 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.91 2bvzA1 GLU 22 HG2 -0.01 0.21 0.07 -0.04 2.34 2.56 2bvzA1 GLU 22 HG3 -0.01 -0.03 -0.02 -0.04 2.34 2.24 2bvzA1 LYS 23 H 0.03 0.48 -0.31 -0.55 8.42 8.07 2bvzA1 LYS 23 HA 0.11 0.01 0.38 -0.75 4.32 4.07 2bvzA1 LYS 23 HB2 0.05 0.18 0.13 -0.04 1.87 2.19 2bvzA1 LYS 23 HB3 0.10 -0.05 -0.02 -0.04 1.79 1.78 2bvzA1 LYS 23 HG2 0.12 -0.05 -0.03 -0.04 1.46 1.46 2bvzA1 LYS 23 HG3 0.05 0.23 0.01 -0.04 1.46 1.71 2bvzA1 LYS 23 HD2 0.07 -0.04 -0.10 -0.04 1.69 1.58 2bvzA1 LYS 23 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.57 2bvzA1 LYS 23 HE2 0.06 0.01 -0.05 -0.04 2.99 2.97 2bvzA1 LYS 23 HE3 0.05 -0.02 -0.07 -0.04 2.99 2.91 2bvzA1 GLU 24 H 0.03 0.47 -0.13 -0.55 8.60 8.42 2bvzA1 GLU 24 HA 0.04 0.02 0.46 -0.75 4.29 4.05 2bvzA1 GLU 24 HB2 0.01 0.12 0.21 -0.04 2.09 2.39 2bvzA1 GLU 24 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 2bvzA1 GLU 24 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 2bvzA1 GLU 24 HG3 0.02 0.10 0.07 -0.04 2.34 2.49 2bvzA1 ILE 25 H 0.01 0.55 -0.15 -0.55 8.25 8.10 2bvzA1 ILE 25 HA 0.00 0.01 0.41 -0.75 4.18 3.85 2bvzA1 ILE 25 HB -0.00 0.12 0.16 -0.04 1.89 2.12 2bvzA1 ILE 25 HG12 0.00 -0.04 0.01 -0.04 1.49 1.42 2bvzA1 ILE 25 HG13 0.00 0.16 0.07 -0.04 1.21 1.40 2bvzA1 ILE 25 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2bvzA1 ILE 25 HD13 -0.00 -0.03 -0.06 -0.04 0.88 0.75 2bvzA1 ILE 26 H 0.00 0.57 -0.14 -0.55 8.25 8.13 2bvzA1 ILE 26 HA -0.07 0.02 0.37 -0.75 4.18 3.75 2bvzA1 ILE 26 HB 0.00 0.10 0.14 -0.04 1.89 2.09 2bvzA1 ILE 26 HG12 -0.07 -0.03 -0.02 -0.04 1.49 1.34 2bvzA1 ILE 26 HG13 -0.01 0.12 0.05 -0.04 1.21 1.33 2bvzA1 ILE 26 HG23 -0.41 -0.02 -0.19 -0.04 0.93 0.27 2bvzA1 ILE 26 HD13 0.05 -0.03 -0.14 -0.04 0.88 0.72 2bvzA1 GLN 27 H 0.01 0.59 -0.13 -0.55 8.47 8.39 2bvzA1 GLN 27 HA -0.04 -0.02 0.37 -0.75 4.36 3.92 2bvzA1 GLN 27 HB2 0.10 0.01 0.10 -0.04 2.15 2.32 2bvzA1 GLN 27 HB3 0.04 0.12 0.19 -0.04 2.02 2.33 2bvzA1 GLN 27 HG2 0.03 -0.00 -0.07 -0.04 2.40 2.32 2bvzA1 GLN 27 HG3 0.03 -0.05 -0.13 -0.04 2.39 2.19 2bvzA1 GLN 27 HE21 0.05 0.03 -0.01 -0.04 6.97 7.01 2bvzA1 GLN 27 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 2bvzA1 ARG 28 H 0.00 0.65 -0.11 -0.55 8.46 8.45 2bvzA1 ARG 28 HA 0.00 -0.00 0.40 -0.75 4.34 3.99 2bvzA1 ARG 28 HB2 0.00 0.03 0.11 -0.04 1.90 2.00 2bvzA1 ARG 28 HB3 0.00 0.09 0.13 -0.04 1.80 1.98 2bvzA1 ARG 28 HG2 -0.00 -0.01 -0.17 -0.04 1.67 1.44 2bvzA1 ARG 28 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 2bvzA1 ARG 28 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2bvzA1 ARG 28 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2bvzA1 ALA 29 H -0.00 0.58 -0.19 -0.55 8.40 8.23 2bvzA1 ALA 29 HA 0.08 0.01 0.41 -0.75 4.34 4.09 2bvzA1 ALA 29 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2bvzA1 LEU 30 H -0.04 0.61 -0.10 -0.55 8.37 8.30 2bvzA1 LEU 30 HA -0.00 0.00 0.36 -0.75 4.35 3.95 2bvzA1 LEU 30 HB2 -0.08 0.13 0.10 -0.04 1.64 1.75 2bvzA1 LEU 30 HB3 -0.07 -0.09 -0.09 -0.04 1.64 1.35 2bvzA1 LEU 30 HG -0.20 0.19 0.01 -0.04 1.64 1.59 2bvzA1 LEU 30 HD13 -0.43 -0.03 -0.15 -0.04 0.93 0.28 2bvzA1 LEU 30 HD23 -0.17 -0.02 -0.12 -0.04 0.89 0.54 2bvzA1 GLU 31 H 0.01 0.60 -0.14 -0.55 8.60 8.51 2bvzA1 GLU 31 HA 0.01 0.14 0.53 -0.75 4.29 4.21 2bvzA1 GLU 31 HB2 0.00 0.08 0.15 -0.04 2.09 2.29 2bvzA1 GLU 31 HB3 0.00 -0.06 0.05 -0.04 1.99 1.95 2bvzA1 GLU 31 HG2 0.01 0.10 0.09 -0.04 2.34 2.50 2bvzA1 GLU 31 HG3 0.01 0.07 0.07 -0.04 2.34 2.45 2bvzA1 ASN 32 H 0.02 0.53 -0.21 -0.55 8.53 8.33 2bvzA1 ASN 32 HA -0.07 0.02 0.49 -0.75 4.76 4.44 2bvzA1 ASN 32 HB2 -0.03 0.12 0.18 -0.04 2.88 3.11 2bvzA1 ASN 32 HB3 -0.22 -0.07 0.06 -0.04 2.79 2.51 2bvzA1 ASN 32 HD21 -0.03 -0.09 -0.03 -0.04 7.03 6.84 2bvzA1 ASN 32 HD22 -0.02 -0.02 -0.10 -0.04 7.74 7.56 2bvzA1 TYR 33 H 0.13 0.33 -0.58 -0.55 8.29 7.63 2bvzA1 TYR 33 HA -0.03 0.16 0.88 -0.75 4.56 4.82 2bvzA1 TYR 33 HB2 -0.05 0.10 0.10 -0.04 3.06 3.17 2bvzA1 TYR 33 HB3 -0.04 -0.10 0.15 -0.04 2.98 2.95 2bvzA1 TYR 33 HD2 -0.04 0.25 0.03 -0.04 7.15 7.35 2bvzA1 TYR 33 HE2 -0.03 -0.04 -0.06 -0.04 6.85 6.67 2bvzA1 GLY 34 H 0.01 0.44 -0.35 -0.55 8.43 7.99 2bvzA1 GLY 34 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 2bvzA1 GLY 34 HA3 0.03 0.04 0.65 -0.51 4.01 4.21 2bvzA1 ALA 35 H 0.04 0.41 0.05 -0.55 8.40 8.35 2bvzA1 ALA 35 HA 0.03 0.27 0.78 -0.75 4.34 4.67 2bvzA1 ALA 35 HB3 0.00 -0.05 -0.22 -0.04 1.41 1.10 2bvzA1 ARG 36 H 0.03 0.73 0.37 -0.55 8.46 9.04 2bvzA1 ARG 36 HA 0.02 0.12 0.78 -0.75 4.34 4.51 2bvzA1 ARG 36 HB2 0.02 -0.05 0.29 -0.04 1.90 2.12 2bvzA1 ARG 36 HB3 0.02 0.01 0.01 -0.04 1.80 1.79 2bvzA1 ARG 36 HG2 0.02 0.00 -0.00 -0.04 1.67 1.65 2bvzA1 ARG 36 HG3 0.02 0.10 -0.01 -0.04 1.67 1.74 2bvzA1 ARG 36 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.17 2bvzA1 ARG 36 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 2bvzA1 VAL 37 H 0.02 0.21 0.03 -0.55 8.24 7.95 2bvzA1 VAL 37 HA 0.03 0.09 0.70 -0.75 4.13 4.19 2bvzA1 VAL 37 HB 0.05 0.00 0.13 -0.04 2.12 2.27 2bvzA1 VAL 37 HG13 0.14 -0.01 -0.17 -0.04 0.97 0.89 2bvzA1 VAL 37 HG23 0.04 0.01 -0.08 -0.04 0.95 0.87 2bvzA1 GLU 38 H 0.01 0.48 0.41 -0.55 8.60 8.97 2bvzA1 GLU 38 HA 0.03 0.12 0.67 -0.75 4.29 4.35 2bvzA1 GLU 38 HB2 0.04 0.00 0.04 -0.04 2.09 2.13 2bvzA1 GLU 38 HB3 0.05 0.02 0.02 -0.04 1.99 2.04 2bvzA1 GLU 38 HG2 0.03 -0.02 -0.10 -0.04 2.34 2.21 2bvzA1 GLU 38 HG3 0.03 0.07 -0.03 -0.04 2.34 2.36 2bvzA1 LYS 39 H -0.02 0.33 0.25 -0.55 8.42 8.42 2bvzA1 LYS 39 HA -0.00 0.13 0.66 -0.75 4.32 4.36 2bvzA1 LYS 39 HB2 0.05 0.15 -0.20 -0.04 1.87 1.82 2bvzA1 LYS 39 HB3 0.08 -0.10 0.02 -0.04 1.79 1.75 2bvzA1 LYS 39 HG2 0.14 -0.04 -0.24 -0.04 1.46 1.27 2bvzA1 LYS 39 HG3 -0.03 0.03 0.06 -0.04 1.46 1.47 2bvzA1 LYS 39 HD2 -0.19 0.06 -0.02 -0.04 1.69 1.51 2bvzA1 LYS 39 HD3 -0.38 -0.05 -0.06 -0.04 1.68 1.15 2bvzA1 LYS 39 HE2 -1.38 0.01 -0.04 -0.04 2.99 1.53 2bvzA1 LYS 39 HE3 -0.61 -0.04 -0.10 -0.04 2.99 2.20 2bvzA1 VAL 40 H -0.03 0.27 0.16 -0.55 8.24 8.09 2bvzA1 VAL 40 HA -0.33 0.30 1.10 -0.75 4.13 4.44 2bvzA1 VAL 40 HB -0.10 -0.02 0.08 -0.04 2.12 2.04 2bvzA1 VAL 40 HG13 -0.53 -0.00 -0.11 -0.04 0.97 0.28 2bvzA1 VAL 40 HG23 -0.06 -0.00 -0.20 -0.04 0.95 0.65 2bvzA1 GLU 41 H -0.01 0.70 0.35 -0.55 8.60 9.10 2bvzA1 GLU 41 HA -0.01 0.18 1.01 -0.75 4.29 4.71 2bvzA1 GLU 41 HB2 0.24 -0.03 0.05 -0.04 2.09 2.31 2bvzA1 GLU 41 HB3 -0.02 0.04 -0.11 -0.04 1.99 1.86 2bvzA1 GLU 41 HG2 0.09 -0.07 -0.42 -0.04 2.34 1.90 2bvzA1 GLU 41 HG3 -0.23 0.01 -0.12 -0.04 2.34 1.96 2bvzA1 GLU 42 H -0.00 0.23 0.13 -0.55 8.60 8.41 2bvzA1 GLU 42 HA 0.05 0.17 0.98 -0.75 4.29 4.73 2bvzA1 GLU 42 HB2 0.05 0.01 0.19 -0.04 2.09 2.30 2bvzA1 GLU 42 HB3 0.14 -0.00 0.05 -0.04 1.99 2.13 2bvzA1 GLU 42 HG2 0.14 0.04 -0.02 -0.04 2.34 2.46 2bvzA1 GLU 42 HG3 0.04 -0.01 -0.08 -0.04 2.34 2.26 2bvzA1 LEU 43 H -0.02 0.44 0.15 -0.55 8.37 8.39 2bvzA1 LEU 43 HA -0.09 0.11 0.63 -0.75 4.35 4.25 2bvzA1 LEU 43 HB2 0.02 0.02 -0.02 -0.04 1.64 1.62 2bvzA1 LEU 43 HB3 -0.13 0.02 -0.06 -0.04 1.64 1.43 2bvzA1 LEU 43 HG -0.10 0.01 -0.08 -0.04 1.64 1.42 2bvzA1 LEU 43 HD13 0.03 -0.03 -0.35 -0.04 0.93 0.54 2bvzA1 LEU 43 HD23 -0.00 -0.00 -0.13 -0.04 0.89 0.71 2bvzA1 GLY 44 H -0.48 0.26 0.14 -0.55 8.43 7.80 2bvzA1 GLY 44 HA2 -0.99 -0.01 0.31 -0.51 4.01 2.81 2bvzA1 GLY 44 HA3 -0.25 0.21 0.78 -0.51 4.01 4.24 2bvzA1 LEU 45 H -0.08 0.11 0.19 -0.55 8.37 8.04 2bvzA1 LEU 45 HA 0.04 0.31 0.76 -0.75 4.35 4.71 2bvzA1 LEU 45 HB2 0.01 -0.02 0.16 -0.04 1.64 1.75 2bvzA1 LEU 45 HB3 0.04 0.02 -0.03 -0.04 1.64 1.63 2bvzA1 LEU 45 HG 0.19 -0.09 0.04 -0.04 1.64 1.74 2bvzA1 LEU 45 HD13 0.08 0.01 0.01 -0.04 0.93 0.99 2bvzA1 LEU 45 HD23 0.17 0.05 -0.15 -0.04 0.89 0.92 2bvzA1 ARG 46 H 0.06 0.49 0.42 -0.55 8.46 8.88 2bvzA1 ARG 46 HA -0.14 0.14 0.80 -0.75 4.34 4.39 2bvzA1 ARG 46 HB2 -0.77 -0.04 -0.07 -0.04 1.90 0.98 2bvzA1 ARG 46 HB3 -0.40 0.04 0.01 -0.04 1.80 1.42 2bvzA1 ARG 46 HG2 -0.37 0.08 -0.17 -0.04 1.67 1.17 2bvzA1 ARG 46 HG3 -0.53 0.03 -0.56 -0.04 1.67 0.58 2bvzA1 ARG 46 HD2 -0.68 -0.02 -0.15 -0.04 3.22 2.33 2bvzA1 ARG 46 HD3 -2.37 -0.04 -0.12 -0.04 3.22 0.65 2bvzA1 ARG 47 H -0.07 0.16 0.14 -0.55 8.46 8.13 2bvzA1 ARG 47 HA 0.02 0.14 0.72 -0.75 4.34 4.46 2bvzA1 ARG 47 HB2 -0.01 -0.05 0.09 -0.04 1.90 1.88 2bvzA1 ARG 47 HB3 -0.02 -0.04 0.16 -0.04 1.80 1.85 2bvzA1 ARG 47 HG2 0.00 -0.06 -0.01 -0.04 1.67 1.55 2bvzA1 ARG 47 HG3 0.01 0.17 -0.15 -0.04 1.67 1.66 2bvzA1 ARG 47 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 2bvzA1 ARG 47 HD3 0.02 0.24 0.08 -0.04 3.22 3.52 2bvzA1 LEU 48 H 0.04 0.56 0.29 -0.55 8.37 8.71 2bvzA1 LEU 48 HA 0.07 0.03 0.44 -0.75 4.35 4.13 2bvzA1 LEU 48 HB2 -0.03 0.07 -0.19 -0.04 1.64 1.44 2bvzA1 LEU 48 HB3 -0.15 -0.03 -0.05 -0.04 1.64 1.37 2bvzA1 LEU 48 HG 0.09 -0.06 -0.22 -0.04 1.64 1.41 2bvzA1 LEU 48 HD13 -0.05 0.04 -0.22 -0.04 0.93 0.65 2bvzA1 LEU 48 HD23 0.10 -0.02 -0.16 -0.04 0.89 0.77 2bvzA1 ALA 49 H -0.06 0.11 0.10 -0.55 8.40 8.01 2bvzA1 ALA 49 HA 0.04 0.06 0.36 -0.75 4.34 4.05 2bvzA1 ALA 49 HB3 0.05 -0.00 0.06 -0.04 1.41 1.48 2bvzA1 TYR 50 H -0.29 0.14 -0.36 -0.55 8.29 7.23 2bvzA1 TYR 50 HA 0.02 0.12 0.40 -0.75 4.56 4.36 2bvzA1 TYR 50 HB2 0.02 0.03 0.03 -0.04 3.06 3.09 2bvzA1 TYR 50 HB3 0.02 0.09 -0.07 -0.04 2.98 2.98 2bvzA1 TYR 50 HD2 0.02 0.15 -0.29 -0.04 7.15 6.98 2bvzA1 TYR 50 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.75 2bvzA1 PRO 51 HA 0.02 0.22 0.41 -0.51 4.44 4.59 2bvzA1 PRO 51 HB2 0.06 -0.09 -0.31 -0.04 2.28 1.90 2bvzA1 PRO 51 HB3 0.05 0.01 -0.25 -0.04 2.02 1.79 2bvzA1 PRO 51 HG2 0.10 -0.00 0.00 -0.04 2.03 2.09 2bvzA1 PRO 51 HG3 0.06 0.04 -0.02 -0.04 2.03 2.08 2bvzA1 PRO 51 HD2 0.16 0.09 0.16 -0.04 3.68 4.06 2bvzA1 PRO 51 HD3 0.08 0.16 0.07 -0.04 3.65 3.92 2bvzA1 ILE 52 H 0.02 0.63 0.23 -0.55 8.25 8.58 2bvzA1 ILE 52 HA 0.09 0.13 0.84 -0.75 4.18 4.48 2bvzA1 ILE 52 HB -0.02 -0.01 0.06 -0.04 1.89 1.89 2bvzA1 ILE 52 HG12 0.13 0.04 -0.10 -0.04 1.49 1.51 2bvzA1 ILE 52 HG13 -0.12 0.12 -0.32 -0.04 1.21 0.85 2bvzA1 ILE 52 HG23 0.03 0.03 -0.01 -0.04 0.93 0.94 2bvzA1 ILE 52 HD13 -0.12 0.01 -0.11 -0.04 0.88 0.62 2bvzA1 ALA 53 H 0.04 0.21 0.13 -0.55 8.40 8.24 2bvzA1 ALA 53 HA 0.02 0.05 0.34 -0.75 4.34 4.00 2bvzA1 ALA 53 HB3 0.01 0.07 0.09 -0.04 1.41 1.55 2bvzA1 LYS 54 H 0.04 0.06 -0.45 -0.55 8.42 7.51 2bvzA1 LYS 54 HA 0.03 -0.00 0.15 -0.75 4.32 3.75 2bvzA1 LYS 54 HB2 0.02 -0.08 -0.30 -0.04 1.87 1.47 2bvzA1 LYS 54 HB3 0.02 0.24 0.13 -0.04 1.79 2.14 2bvzA1 LYS 54 HG2 0.02 -0.01 0.03 -0.04 1.46 1.45 2bvzA1 LYS 54 HG3 0.02 -0.01 0.16 -0.04 1.46 1.60 2bvzA1 LYS 54 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 2bvzA1 LYS 54 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 2bvzA1 LYS 54 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 2bvzA1 LYS 54 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 2bvzA1 ASP 55 H 0.02 0.53 -0.62 -0.55 8.40 7.80 2bvzA1 ASP 55 HA 0.02 0.17 0.90 -0.75 4.63 4.97 2bvzA1 ASP 55 HB2 0.02 0.15 0.20 -0.04 2.71 3.04 2bvzA1 ASP 55 HB3 0.03 0.02 0.11 -0.04 2.70 2.82 2bvzA1 PRO 56 HA 0.03 0.08 0.52 -0.51 4.44 4.56 2bvzA1 PRO 56 HB2 0.02 0.01 0.07 -0.04 2.28 2.35 2bvzA1 PRO 56 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 2bvzA1 PRO 56 HG2 0.03 0.01 0.03 -0.04 2.03 2.05 2bvzA1 PRO 56 HG3 0.02 0.04 0.07 -0.04 2.03 2.11 2bvzA1 PRO 56 HD2 0.02 0.07 0.28 -0.04 3.68 4.02 2bvzA1 PRO 56 HD3 0.02 0.28 0.19 -0.04 3.65 4.10 2bvzA1 GLN 57 H 0.04 0.14 -0.16 -0.55 8.47 7.94 2bvzA1 GLN 57 HA 0.07 0.14 1.06 -0.75 4.36 4.88 2bvzA1 GLN 57 HB2 0.07 0.08 0.10 -0.04 2.15 2.36 2bvzA1 GLN 57 HB3 0.04 -0.03 -0.12 -0.04 2.02 1.87 2bvzA1 GLN 57 HG2 0.04 -0.07 -0.00 -0.04 2.40 2.32 2bvzA1 GLN 57 HG3 0.06 -0.00 -0.17 -0.04 2.39 2.24 2bvzA1 GLN 57 HE21 0.04 -0.01 -0.06 -0.04 6.97 6.91 2bvzA1 GLN 57 HE22 0.06 0.00 -0.09 -0.04 7.69 7.63 2bvzA1 GLY 58 H 0.20 0.49 0.35 -0.55 8.43 8.92 2bvzA1 GLY 58 HA2 0.10 0.18 0.73 -0.51 4.01 4.51 2bvzA1 GLY 58 HA3 0.07 0.01 0.26 -0.51 4.01 3.83 2bvzA1 TYR 59 H 0.18 0.69 0.18 -0.55 8.29 8.78 2bvzA1 TYR 59 HA 0.18 0.16 0.63 -0.75 4.56 4.77 2bvzA1 TYR 59 HB2 0.05 0.03 -0.04 -0.04 3.06 3.06 2bvzA1 TYR 59 HB3 0.04 -0.05 0.06 -0.04 2.98 2.99 2bvzA1 TYR 59 HD2 0.06 0.01 -0.18 -0.04 7.15 6.99 2bvzA1 TYR 59 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.81 2bvzA1 PHE 60 H 0.11 0.77 0.28 -0.55 8.34 8.95 2bvzA1 PHE 60 HA 0.03 0.31 0.93 -0.75 4.62 5.13 2bvzA1 PHE 60 HB2 -0.12 0.03 0.09 -0.04 3.15 3.11 2bvzA1 PHE 60 HB3 -0.00 0.00 -0.05 -0.04 3.06 2.97 2bvzA1 PHE 60 HD2 -0.02 0.04 -0.15 -0.04 7.28 7.11 2bvzA1 PHE 60 HE2 -0.02 -0.01 -0.13 -0.04 7.38 7.18 2bvzA1 PHE 60 HZ -0.04 -0.03 -0.17 -0.04 7.32 7.04 2bvzA1 LEU 61 H 0.12 0.81 0.49 -0.55 8.37 9.24 2bvzA1 LEU 61 HA 0.13 0.16 1.04 -0.75 4.35 4.93 2bvzA1 LEU 61 HB2 0.22 -0.02 0.12 -0.04 1.64 1.92 2bvzA1 LEU 61 HB3 0.20 0.02 0.03 -0.04 1.64 1.86 2bvzA1 LEU 61 HG 0.27 0.01 -0.30 -0.04 1.64 1.58 2bvzA1 LEU 61 HD13 0.21 -0.01 -0.11 -0.04 0.93 0.98 2bvzA1 LEU 61 HD23 0.20 0.00 0.01 -0.04 0.89 1.06 2bvzA1 TRP 62 H 0.14 0.60 0.40 -0.55 7.97 8.56 2bvzA1 TRP 62 HA 0.12 0.32 1.13 -0.75 4.62 5.44 2bvzA1 TRP 62 HB2 0.05 -0.01 -0.10 -0.04 3.23 3.12 2bvzA1 TRP 62 HB3 -0.04 -0.06 0.10 -0.04 3.23 3.19 2bvzA1 TRP 62 HD1 0.09 -0.00 -0.08 -0.04 7.22 7.19 2bvzA1 TRP 62 HE1 0.11 -0.02 -0.09 -0.04 10.20 10.15 2bvzA1 TRP 62 HE3 -0.13 -0.11 -0.27 -0.04 7.59 7.03 2bvzA1 TRP 62 HZ2 0.22 -0.01 -0.10 -0.04 7.44 7.51 2bvzA1 TRP 62 HZ3 -0.31 -0.02 -0.20 -0.04 7.13 6.56 2bvzA1 TRP 62 HH2 0.24 -0.00 -0.08 -0.04 7.19 7.31 2bvzA1 TYR 63 H -0.47 0.52 0.37 -0.55 8.29 8.15 2bvzA1 TYR 63 HA -0.40 0.33 1.17 -0.75 4.56 4.90 2bvzA1 TYR 63 HB2 -0.26 -0.08 0.09 -0.04 3.06 2.77 2bvzA1 TYR 63 HB3 -0.23 0.04 -0.03 -0.04 2.98 2.72 2bvzA1 TYR 63 HD2 -0.08 0.05 -0.17 -0.04 7.15 6.91 2bvzA1 TYR 63 HE2 -0.00 -0.01 -0.12 -0.04 6.85 6.68 2bvzA1 GLN 64 H -0.40 0.61 0.37 -0.55 8.47 8.50 2bvzA1 GLN 64 HA -0.40 0.27 1.09 -0.75 4.36 4.57 2bvzA1 GLN 64 HB2 -0.31 -0.02 0.05 -0.04 2.15 1.83 2bvzA1 GLN 64 HB3 -0.08 -0.08 0.21 -0.04 2.02 2.03 2bvzA1 GLN 64 HG2 0.03 0.01 -0.15 -0.04 2.40 2.25 2bvzA1 GLN 64 HG3 0.05 0.04 0.04 -0.04 2.39 2.48 2bvzA1 GLN 64 HE21 0.22 0.42 -0.05 -0.04 6.97 7.52 2bvzA1 GLN 64 HE22 0.11 -0.05 -0.09 -0.04 7.69 7.63 2bvzA1 VAL 65 H -0.05 0.76 0.39 -0.55 8.24 8.78 2bvzA1 VAL 65 HA 0.00 0.21 1.12 -0.75 4.13 4.71 2bvzA1 VAL 65 HB 0.01 0.04 -0.10 -0.04 2.12 2.02 2bvzA1 VAL 65 HG13 -0.04 -0.03 -0.34 -0.04 0.97 0.52 2bvzA1 VAL 65 HG23 0.03 0.00 -0.24 -0.04 0.95 0.70 2bvzA1 GLU 66 H 0.03 0.53 0.34 -0.55 8.60 8.95 2bvzA1 GLU 66 HA 0.05 0.29 0.98 -0.75 4.29 4.85 2bvzA1 GLU 66 HB2 0.02 -0.01 -0.01 -0.04 2.09 2.05 2bvzA1 GLU 66 HB3 0.03 -0.03 0.19 -0.04 1.99 2.14 2bvzA1 GLU 66 HG2 0.03 0.01 -0.21 -0.04 2.34 2.13 2bvzA1 GLU 66 HG3 0.01 -0.02 -0.25 -0.04 2.34 2.04 2bvzA1 MET 67 H 0.14 0.66 0.31 -0.55 8.47 9.04 2bvzA1 MET 67 HA 0.06 0.31 0.58 -0.75 4.52 4.70 2bvzA1 MET 67 HB2 0.04 0.14 -0.15 -0.04 2.15 2.15 2bvzA1 MET 67 HB3 0.04 -0.08 -0.33 -0.04 2.03 1.63 2bvzA1 MET 67 HG2 0.16 -0.06 -0.23 -0.04 2.63 2.46 2bvzA1 MET 67 HG3 0.03 0.05 -0.41 -0.04 2.56 2.18 2bvzA1 MET 67 HE3 -0.04 0.03 -0.24 -0.04 2.10 1.82 2bvzA1 PRO 68 HA 0.06 0.08 0.59 -0.51 4.44 4.66 2bvzA1 PRO 68 HB2 0.04 -0.09 0.11 -0.04 2.28 2.30 2bvzA1 PRO 68 HB3 0.04 0.04 0.13 -0.04 2.02 2.18 2bvzA1 PRO 68 HG2 0.03 0.10 0.13 -0.04 2.03 2.25 2bvzA1 PRO 68 HG3 0.03 0.07 0.11 -0.04 2.03 2.21 2bvzA1 PRO 68 HD2 0.05 0.21 0.19 -0.04 3.68 4.09 2bvzA1 PRO 68 HD3 0.04 0.39 0.20 -0.04 3.65 4.24 2bvzA1 GLU 69 H 0.09 0.23 0.23 -0.55 8.60 8.61 2bvzA1 GLU 69 HA 0.08 0.09 0.38 -0.75 4.29 4.09 2bvzA1 GLU 69 HB2 0.15 0.01 0.10 -0.04 2.09 2.32 2bvzA1 GLU 69 HB3 0.16 0.07 0.14 -0.04 1.99 2.32 2bvzA1 GLU 69 HG2 0.05 -0.03 0.08 -0.04 2.34 2.40 2bvzA1 GLU 69 HG3 0.04 0.01 -0.25 -0.04 2.34 2.10 2bvzA1 ASP 70 H 0.03 0.10 -0.26 -0.55 8.40 7.73 2bvzA1 ASP 70 HA 0.00 0.10 0.44 -0.75 4.63 4.42 2bvzA1 ASP 70 HB2 0.01 0.03 0.11 -0.04 2.71 2.82 2bvzA1 ASP 70 HB3 0.02 -0.01 0.08 -0.04 2.70 2.75 2bvzA1 ARG 71 H 0.00 0.43 -0.46 -0.55 8.46 7.88 2bvzA1 ARG 71 HA 0.03 0.15 0.88 -0.75 4.34 4.65 2bvzA1 ARG 71 HB2 0.05 0.18 0.06 -0.04 1.90 2.16 2bvzA1 ARG 71 HB3 0.20 -0.02 0.15 -0.04 1.80 2.09 2bvzA1 ARG 71 HG2 0.04 -0.22 -0.22 -0.04 1.67 1.23 2bvzA1 ARG 71 HG3 0.06 0.14 0.03 -0.04 1.67 1.86 2bvzA1 ARG 71 HD2 0.10 -0.02 -0.03 -0.04 3.22 3.23 2bvzA1 ARG 71 HD3 0.05 -0.03 -0.06 -0.04 3.22 3.13 2bvzA1 VAL 72 H -0.10 0.28 -0.14 -0.55 8.24 7.73 2bvzA1 VAL 72 HA -0.22 0.08 0.29 -0.75 4.13 3.53 2bvzA1 VAL 72 HB -0.24 0.07 0.12 -0.04 2.12 2.02 2bvzA1 VAL 72 HG13 -0.38 -0.00 -0.19 -0.04 0.97 0.35 2bvzA1 VAL 72 HG23 -0.59 0.03 -0.05 -0.04 0.95 0.29 2bvzA1 ASN 73 H -0.12 0.20 -0.15 -0.55 8.53 7.91 2bvzA1 ASN 73 HA -0.13 0.06 0.35 -0.75 4.76 4.29 2bvzA1 ASN 73 HB2 -0.07 0.03 0.07 -0.04 2.88 2.86 2bvzA1 ASN 73 HB3 -0.06 0.04 0.00 -0.04 2.79 2.72 2bvzA1 ASN 73 HD21 -0.05 0.03 -0.00 -0.04 7.03 6.96 2bvzA1 ASN 73 HD22 -0.07 -0.02 0.03 -0.04 7.74 7.64 2bvzA1 ASP 74 H -0.12 0.16 -0.32 -0.55 8.40 7.57 2bvzA1 ASP 74 HA -0.11 0.04 0.42 -0.75 4.63 4.22 2bvzA1 ASP 74 HB2 -0.07 0.15 0.12 -0.04 2.71 2.87 2bvzA1 ASP 74 HB3 0.06 0.00 0.01 -0.04 2.70 2.74 2bvzA1 ALA 75 H -0.44 0.54 -0.15 -0.55 8.40 7.80 2bvzA1 ALA 75 HA -1.10 0.04 0.39 -0.75 4.34 2.91 2bvzA1 ALA 75 HB3 -0.38 0.04 0.04 -0.04 1.41 1.06 2bvzA1 ALA 76 H -0.24 0.56 -0.12 -0.55 8.40 8.06 2bvzA1 ALA 76 HA -0.15 -0.01 0.32 -0.75 4.34 3.74 2bvzA1 ALA 76 HB3 -0.13 0.02 0.03 -0.04 1.41 1.29 2bvzA1 ARG 77 H -0.15 0.49 -0.24 -0.55 8.46 8.01 2bvzA1 ARG 77 HA -0.07 0.02 0.40 -0.75 4.34 3.94 2bvzA1 ARG 77 HB2 -0.09 0.13 0.13 -0.04 1.90 2.03 2bvzA1 ARG 77 HB3 -0.05 -0.04 -0.01 -0.04 1.80 1.66 2bvzA1 ARG 77 HG2 -0.05 -0.05 0.01 -0.04 1.67 1.55 2bvzA1 ARG 77 HG3 -0.08 0.14 0.08 -0.04 1.67 1.77 2bvzA1 ARG 77 HD2 -0.05 -0.06 -0.08 -0.04 3.22 2.99 2bvzA1 ARG 77 HD3 -0.06 -0.02 -0.06 -0.04 3.22 3.04 2bvzA1 GLU 78 H -0.17 0.48 -0.19 -0.55 8.60 8.17 2bvzA1 GLU 78 HA -0.03 -0.02 0.38 -0.75 4.29 3.87 2bvzA1 GLU 78 HB2 -0.05 0.03 0.12 -0.04 2.09 2.15 2bvzA1 GLU 78 HB3 -0.17 0.21 0.18 -0.04 1.99 2.16 2bvzA1 GLU 78 HG2 0.13 -0.01 -0.03 -0.04 2.34 2.39 2bvzA1 GLU 78 HG3 0.01 -0.03 -0.20 -0.04 2.34 2.08 2bvzA1 LEU 79 H -0.12 0.50 -0.22 -0.55 8.37 7.98 2bvzA1 LEU 79 HA -0.06 -0.03 0.35 -0.75 4.35 3.86 2bvzA1 LEU 79 HB2 -0.10 0.16 0.08 -0.04 1.64 1.73 2bvzA1 LEU 79 HB3 -0.09 -0.08 -0.04 -0.04 1.64 1.39 2bvzA1 LEU 79 HG -0.15 0.27 -0.03 -0.04 1.64 1.69 2bvzA1 LEU 79 HD13 -0.16 -0.03 -0.13 -0.04 0.93 0.56 2bvzA1 LEU 79 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.69 2bvzA1 ARG 80 H -0.06 0.43 -0.24 -0.55 8.46 8.03 2bvzA1 ARG 80 HA -0.04 0.04 0.34 -0.75 4.34 3.93 2bvzA1 ARG 80 HB2 -0.04 0.07 0.09 -0.04 1.90 1.98 2bvzA1 ARG 80 HB3 -0.03 -0.03 0.04 -0.04 1.80 1.74 2bvzA1 ARG 80 HG2 -0.04 -0.10 -0.05 -0.04 1.67 1.43 2bvzA1 ARG 80 HG3 -0.06 0.37 0.04 -0.04 1.67 1.97 2bvzA1 ARG 80 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 2bvzA1 ARG 80 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.15 2bvzA1 ILE 81 H -0.03 0.35 -0.37 -0.55 8.25 7.65 2bvzA1 ILE 81 HA -0.01 0.05 0.42 -0.75 4.18 3.88 2bvzA1 ILE 81 HB -0.01 -0.11 0.03 -0.04 1.89 1.76 2bvzA1 ILE 81 HG12 -0.02 0.69 0.21 -0.04 1.49 2.33 2bvzA1 ILE 81 HG13 -0.01 -0.10 -0.12 -0.04 1.21 0.93 2bvzA1 ILE 81 HG23 -0.01 0.05 0.02 -0.04 0.93 0.94 2bvzA1 ILE 81 HD13 0.00 -0.06 0.01 -0.04 0.88 0.79 2bvzA1 ARG 82 H -0.02 0.27 -0.18 -0.55 8.46 7.98 2bvzA1 ARG 82 HA -0.01 -0.07 0.41 -0.75 4.34 3.92 2bvzA1 ARG 82 HB2 -0.02 0.20 0.13 -0.04 1.90 2.17 2bvzA1 ARG 82 HB3 -0.01 -0.20 0.02 -0.04 1.80 1.57 2bvzA1 ARG 82 HG2 -0.02 0.14 0.08 -0.04 1.67 1.83 2bvzA1 ARG 82 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.61 2bvzA1 ARG 82 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 2bvzA1 ARG 82 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 2bvzA1 ASP 83 H -0.01 0.05 0.23 -0.55 8.40 8.12 2bvzA1 ASP 83 HA -0.01 0.23 0.42 -0.75 4.63 4.52 2bvzA1 ASP 83 HB2 -0.00 -0.10 0.16 -0.04 2.71 2.73 2bvzA1 ASP 83 HB3 -0.00 -0.01 0.02 -0.04 2.70 2.66 2bvzA1 ASN 84 H -0.01 0.01 -0.17 -0.55 8.53 7.82 2bvzA1 ASN 84 HA -0.01 0.14 0.57 -0.75 4.76 4.70 2bvzA1 ASN 84 HB2 -0.01 0.01 0.04 -0.04 2.88 2.88 2bvzA1 ASN 84 HB3 -0.01 -0.07 0.13 -0.04 2.79 2.80 2bvzA1 ASN 84 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 2bvzA1 ASN 84 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 2bvzA1 VAL 85 H -0.01 0.38 -0.55 -0.55 8.24 7.50 2bvzA1 VAL 85 HA -0.02 0.05 0.75 -0.75 4.13 4.16 2bvzA1 VAL 85 HB -0.02 0.29 0.11 -0.04 2.12 2.45 2bvzA1 VAL 85 HG13 -0.04 -0.02 -0.28 -0.04 0.97 0.59 2bvzA1 VAL 85 HG23 -0.02 -0.05 -0.05 -0.04 0.95 0.79 2bvzA1 ARG 86 H -0.04 0.56 0.33 -0.55 8.46 8.76 2bvzA1 ARG 86 HA -0.02 0.17 0.64 -0.75 4.34 4.37 2bvzA1 ARG 86 HB2 -0.07 -0.02 -0.09 -0.04 1.90 1.68 2bvzA1 ARG 86 HB3 -0.04 -0.05 -0.06 -0.04 1.80 1.61 2bvzA1 ARG 86 HG2 -0.01 0.00 -0.22 -0.04 1.67 1.39 2bvzA1 ARG 86 HG3 -0.01 -0.00 -0.20 -0.04 1.67 1.41 2bvzA1 ARG 86 HD2 -0.00 -0.02 -0.15 -0.04 3.22 3.01 2bvzA1 ARG 86 HD3 -0.01 0.09 -0.10 -0.04 3.22 3.16 2bvzA1 ARG 87 H -0.08 0.27 0.18 -0.55 8.46 8.29 2bvzA1 ARG 87 HA -0.03 0.16 0.67 -0.75 4.34 4.38 2bvzA1 ARG 87 HB2 -0.09 0.06 -0.35 -0.04 1.90 1.48 2bvzA1 ARG 87 HB3 -0.14 -0.10 -0.05 -0.04 1.80 1.47 2bvzA1 ARG 87 HG2 -0.03 0.02 -0.19 -0.04 1.67 1.42 2bvzA1 ARG 87 HG3 -0.00 0.05 0.04 -0.04 1.67 1.72 2bvzA1 ARG 87 HD2 -0.01 -0.00 -0.08 -0.04 3.22 3.09 2bvzA1 ARG 87 HD3 -0.12 0.02 -0.09 -0.04 3.22 2.98 2bvzA1 VAL 88 H -0.03 0.26 0.14 -0.55 8.24 8.07 2bvzA1 VAL 88 HA -0.04 0.29 1.00 -0.75 4.13 4.62 2bvzA1 VAL 88 HB -0.05 -0.00 0.05 -0.04 2.12 2.08 2bvzA1 VAL 88 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.70 2bvzA1 VAL 88 HG23 -0.06 0.01 -0.30 -0.04 0.95 0.56 2bvzA1 MET 89 H -0.01 0.51 0.24 -0.55 8.47 8.66 2bvzA1 MET 89 HA -0.00 0.12 0.85 -0.75 4.52 4.74 2bvzA1 MET 89 HB2 0.02 0.00 -0.21 -0.04 2.15 1.92 2bvzA1 MET 89 HB3 0.05 -0.05 0.10 -0.04 2.03 2.09 2bvzA1 MET 89 HG2 0.05 0.00 -0.15 -0.04 2.63 2.49 2bvzA1 MET 89 HG3 0.03 0.04 0.05 -0.04 2.56 2.64 2bvzA1 MET 89 HE3 0.05 0.01 -0.08 -0.04 2.10 2.04 2bvzA1 VAL 90 H -0.01 0.21 0.13 -0.55 8.24 8.01 2bvzA1 VAL 90 HA 0.00 0.36 1.18 -0.75 4.13 4.92 2bvzA1 VAL 90 HB -0.09 -0.03 0.08 -0.04 2.12 2.04 2bvzA1 VAL 90 HG13 -0.15 0.00 -0.18 -0.04 0.97 0.60 2bvzA1 VAL 90 HG23 -0.11 -0.01 -0.15 -0.04 0.95 0.64 2bvzA1 VAL 91 H 0.10 0.56 0.35 -0.55 8.24 8.69 2bvzA1 VAL 91 HA 0.11 0.18 0.97 -0.75 4.13 4.63 2bvzA1 VAL 91 HB 0.10 0.03 0.09 -0.04 2.12 2.30 2bvzA1 VAL 91 HG13 0.09 0.00 -0.19 -0.04 0.97 0.83 2bvzA1 VAL 91 HG23 0.15 0.03 -0.12 -0.04 0.95 0.97 2bvzA1 LYS 92 H 0.12 0.12 0.16 -0.55 8.42 8.26 2bvzA1 LYS 92 HA -0.03 0.10 0.64 -0.75 4.32 4.28 2bvzA1 LYS 92 HB2 0.07 -0.05 0.14 -0.04 1.87 1.99 2bvzA1 LYS 92 HB3 0.02 -0.01 0.07 -0.04 1.79 1.83 2bvzA1 LYS 92 HG2 -0.12 0.22 0.03 -0.04 1.46 1.55 2bvzA1 LYS 92 HG3 -0.30 -0.02 0.12 -0.04 1.46 1.21 2bvzA1 LYS 92 HD2 -0.02 0.00 -0.00 -0.04 1.69 1.63 2bvzA1 LYS 92 HD3 -0.07 0.01 0.05 -0.04 1.68 1.62 2bvzA1 LYS 92 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 2bvzA1 LYS 92 HE3 0.04 -0.04 0.04 -0.04 2.99 2.99 2bvzA1 SER 93 H -0.12 0.57 0.35 -0.55 8.46 8.71 2bvzA1 SER 93 HA 0.09 -0.03 0.41 -0.75 4.49 4.21 2bvzA1 SER 93 HB2 0.04 -0.03 -0.21 -0.04 3.95 3.71 2bvzA1 SER 93 HB3 -0.04 0.09 0.01 -0.04 3.93 3.96 2bvzA1 GLN 94 H 0.07 0.01 0.13 -0.55 8.47 8.14 2bvzA1 GLN 94 HA 0.00 0.20 0.85 -0.75 4.36 4.66 2bvzA1 GLN 94 HB2 0.03 -0.05 0.10 -0.04 2.15 2.18 2bvzA1 GLN 94 HB3 0.01 0.00 0.02 -0.04 2.02 2.02 2bvzA1 GLN 94 HG2 0.02 0.00 -0.06 -0.04 2.40 2.32 2bvzA1 GLN 94 HG3 0.04 0.14 -0.10 -0.04 2.39 2.43 2bvzA1 GLN 94 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.95 2bvzA1 GLN 94 HE22 0.07 0.07 0.01 -0.04 7.69 7.80 2bvzA1 GLU 95 H 0.03 -0.01 -0.00 -0.55 8.60 8.07 2bvzA1 GLU 95 HA -0.03 0.25 0.80 -0.75 4.29 4.56 2bvzA1 GLU 95 HB2 -0.07 -0.06 0.14 -0.04 2.09 2.06 2bvzA1 GLU 95 HB3 -0.09 0.06 0.06 -0.04 1.99 1.98 2bvzA1 GLU 95 HG2 -0.03 0.16 -0.17 -0.04 2.34 2.26 2bvzA1 GLU 95 HG3 -0.02 -0.13 -0.31 -0.04 2.34 1.84 2bvzA1 PRO 96 HA 0.16 -0.06 0.39 -0.51 4.44 4.41 2bvzA1 PRO 96 HB2 0.09 0.21 -0.09 -0.04 2.28 2.44 2bvzA1 PRO 96 HB3 0.07 -0.07 -0.02 -0.04 2.02 1.96 2bvzA1 PRO 96 HG2 0.01 0.07 -0.02 -0.04 2.03 2.05 2bvzA1 PRO 96 HG3 0.01 0.02 -0.05 -0.04 2.03 1.98 2bvzA1 PRO 96 HD2 -0.01 0.17 0.03 -0.04 3.68 3.83 2bvzA1 PRO 96 HD3 0.01 0.09 -0.39 -0.04 3.65 3.32 2bvzA1 PHE 97 H 0.44 -0.03 0.03 -0.55 8.34 8.23 2bvzA1 PHE 97 HA 0.06 0.06 0.34 -0.75 4.62 4.32 2bvzA1 PHE 97 HB2 0.17 -0.11 0.05 -0.04 3.15 3.22 2bvzA1 PHE 97 HB3 0.09 0.05 0.04 -0.04 3.06 3.19 2bvzA1 PHE 97 HD2 0.22 -0.02 -0.00 -0.04 7.28 7.43 2bvzA1 PHE 97 HE2 -0.19 -0.03 -0.05 -0.04 7.38 7.07 2bvzA1 PHE 97 HZ -0.27 -0.03 -0.05 -0.04 7.32 6.93