============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 11 0.840 5.363 -30.844 -4.274 -99.200 -91.000 HIS 14 0.900 2.322 -40.261 -7.775 -99.200 -91.000 PHE 23 1.000 -1.251 -36.651 -10.783 -99.200 -91.000 TYR 27 0.840 1.734 -24.445 -2.238 -99.200 -91.000 PHE 31 1.000 -1.773 -16.558 -6.659 -99.200 -91.000 HIS 32 0.900 -2.484 -10.550 -1.764 -99.200 -91.000 HIS 52 0.900 -7.699 -25.474 -12.365 -99.200 -91.000 PHE 57 1.000 -9.281 -15.047 0.422 -99.200 -91.000 PHE 63 1.000 -5.841 -14.073 -3.270 -99.200 -91.000 TYR 64 0.840 -4.247 -22.572 0.364 -99.200 -91.000 TYR 67 0.840 -1.977 -22.852 -11.590 -99.200 -91.000 TYR 68 0.840 -4.323 -30.901 -8.870 -99.200 -91.000 PHE 71 1.000 6.343 -35.096 -14.547 -99.200 -91.000 TYR 79 0.840 8.103 -33.311 -17.854 -99.200 -91.000 HIS 85 0.900 1.886 -11.527 -9.546 -99.200 -91.000 TRP 96 1.040 10.261 -31.913 -11.518 -99.200 -91.000 TRP6 96 1.020 10.921 -33.756 -12.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vb5A12 MET 0 HA 0.03 -0.01 0.18 -0.75 4.52 3.97 2vb5A12 MET 0 HB2 0.02 0.01 0.05 -0.04 2.15 2.19 2vb5A12 MET 0 HB3 0.02 -0.09 0.09 -0.04 2.03 2.01 2vb5A12 MET 0 HG2 0.02 0.01 -0.02 -0.04 2.63 2.59 2vb5A12 MET 0 HG3 0.01 -0.00 -0.01 -0.04 2.56 2.52 2vb5A12 MET 0 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 2vb5A12 ILE 1 H 0.02 0.15 0.04 -0.55 8.25 7.92 2vb5A12 ILE 1 HA 0.03 0.10 0.77 -0.75 4.18 4.33 2vb5A12 ILE 1 HB -0.00 -0.00 0.08 -0.04 1.89 1.92 2vb5A12 ILE 1 HG12 -0.01 -0.03 -0.06 -0.04 1.49 1.35 2vb5A12 ILE 1 HG13 0.01 0.03 0.02 -0.04 1.21 1.23 2vb5A12 ILE 1 HG23 -0.05 -0.00 0.14 -0.04 0.93 0.98 2vb5A12 ILE 1 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 2vb5A12 GLN 2 H 0.06 0.23 0.05 -0.55 8.47 8.26 2vb5A12 GLN 2 HA 0.16 0.14 0.43 -0.75 4.36 4.33 2vb5A12 GLN 2 HB2 0.07 0.05 0.02 -0.04 2.15 2.25 2vb5A12 GLN 2 HB3 0.09 -0.06 0.20 -0.04 2.02 2.20 2vb5A12 GLN 2 HG2 0.06 -0.09 0.03 -0.04 2.40 2.36 2vb5A12 GLN 2 HG3 0.15 0.24 0.12 -0.04 2.39 2.86 2vb5A12 GLN 2 HE21 0.05 -0.02 -0.07 -0.04 6.97 6.88 2vb5A12 GLN 2 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.63 2vb5A12 ARG 3 H 0.12 0.37 0.01 -0.55 8.46 8.41 2vb5A12 ARG 3 HA 0.08 -0.07 0.29 -0.75 4.34 3.88 2vb5A12 ARG 3 HB2 0.12 -0.15 0.10 -0.04 1.90 1.93 2vb5A12 ARG 3 HB3 0.06 0.17 0.15 -0.04 1.80 2.14 2vb5A12 ARG 3 HG2 -0.00 -0.06 0.02 -0.04 1.67 1.59 2vb5A12 ARG 3 HG3 -0.05 0.13 0.05 -0.04 1.67 1.75 2vb5A12 ARG 3 HD2 -0.21 0.05 0.08 -0.04 3.22 3.11 2vb5A12 ARG 3 HD3 -0.04 -0.02 0.07 -0.04 3.22 3.19 2vb5A12 THR 4 H 0.08 0.01 0.22 -0.55 8.28 8.04 2vb5A12 THR 4 HA 0.02 0.10 0.65 -0.75 4.39 4.41 2vb5A12 THR 4 HB 0.05 0.05 0.02 -0.04 4.32 4.39 2vb5A12 THR 4 HG23 0.11 -0.01 0.02 -0.04 1.22 1.29 2vb5A12 PRO 5 HA 0.11 0.16 0.08 -0.51 4.44 4.28 2vb5A12 PRO 5 HB2 -0.05 -0.07 -0.13 -0.04 2.28 1.99 2vb5A12 PRO 5 HB3 -0.12 0.05 0.01 -0.04 2.02 1.92 2vb5A12 PRO 5 HG2 -0.05 0.01 0.05 -0.04 2.03 2.00 2vb5A12 PRO 5 HG3 -0.19 0.03 -0.05 -0.04 2.03 1.78 2vb5A12 PRO 5 HD2 -0.10 0.04 0.18 -0.04 3.68 3.75 2vb5A12 PRO 5 HD3 -0.55 0.12 0.10 -0.04 3.65 3.29 2vb5A12 LYS 6 H 0.06 0.59 -0.13 -0.55 8.42 8.39 2vb5A12 LYS 6 HA 0.05 0.04 0.60 -0.75 4.32 4.25 2vb5A12 LYS 6 HB2 0.06 0.14 0.13 -0.04 1.87 2.16 2vb5A12 LYS 6 HB3 0.06 -0.09 0.17 -0.04 1.79 1.89 2vb5A12 LYS 6 HG2 0.07 -0.06 -0.01 -0.04 1.46 1.41 2vb5A12 LYS 6 HG3 0.07 0.04 -0.09 -0.04 1.46 1.44 2vb5A12 LYS 6 HD2 0.05 0.02 -0.01 -0.04 1.69 1.71 2vb5A12 LYS 6 HD3 0.05 0.01 -0.00 -0.04 1.68 1.69 2vb5A12 LYS 6 HE2 0.05 0.01 -0.00 -0.04 2.99 3.00 2vb5A12 LYS 6 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 2vb5A12 ILE 7 H 0.06 0.19 0.13 -0.55 8.25 8.08 2vb5A12 ILE 7 HA 0.09 0.02 0.26 -0.75 4.18 3.79 2vb5A12 ILE 7 HB 0.08 -0.08 -0.02 -0.04 1.89 1.83 2vb5A12 ILE 7 HG12 0.05 0.07 0.10 -0.04 1.49 1.66 2vb5A12 ILE 7 HG13 0.07 -0.01 0.17 -0.04 1.21 1.39 2vb5A12 ILE 7 HG23 0.03 0.04 -0.04 -0.04 0.93 0.93 2vb5A12 ILE 7 HD13 0.06 -0.01 -0.01 -0.04 0.88 0.88 2vb5A12 GLN 8 H 0.19 0.25 0.12 -0.55 8.47 8.48 2vb5A12 GLN 8 HA 0.20 0.10 0.67 -0.75 4.36 4.57 2vb5A12 GLN 8 HB2 0.44 0.07 0.29 -0.04 2.15 2.91 2vb5A12 GLN 8 HB3 0.31 -0.05 0.16 -0.04 2.02 2.39 2vb5A12 GLN 8 HG2 0.16 0.02 -0.02 -0.04 2.40 2.53 2vb5A12 GLN 8 HG3 0.19 0.11 -0.61 -0.04 2.39 2.04 2vb5A12 GLN 8 HE21 0.13 -0.00 0.00 -0.04 6.97 7.06 2vb5A12 GLN 8 HE22 0.15 -0.04 -0.01 -0.04 7.69 7.76 2vb5A12 VAL 9 H 0.20 0.20 -0.03 -0.55 8.24 8.06 2vb5A12 VAL 9 HA 0.18 0.23 0.67 -0.75 4.13 4.46 2vb5A12 VAL 9 HB 0.21 0.02 0.11 -0.04 2.12 2.41 2vb5A12 VAL 9 HG13 0.22 -0.02 -0.16 -0.04 0.97 0.97 2vb5A12 VAL 9 HG23 0.12 -0.02 -0.08 -0.04 0.95 0.93 2vb5A12 TYR 10 H 0.23 0.45 0.20 -0.55 8.29 8.63 2vb5A12 TYR 10 HA 0.32 0.17 0.82 -0.75 4.56 5.11 2vb5A12 TYR 10 HB2 0.17 0.06 0.02 -0.04 3.06 3.26 2vb5A12 TYR 10 HB3 0.14 0.01 -0.05 -0.04 2.98 3.03 2vb5A12 TYR 10 HD2 0.11 0.12 -0.28 -0.04 7.15 7.06 2vb5A12 TYR 10 HE2 -0.01 -0.01 0.00 -0.04 6.85 6.79 2vb5A12 SER 11 H 0.66 0.16 0.18 -0.55 8.46 8.91 2vb5A12 SER 11 HA 0.21 0.13 0.84 -0.75 4.49 4.93 2vb5A12 SER 11 HB2 0.41 0.23 -0.04 -0.04 3.95 4.50 2vb5A12 SER 11 HB3 0.66 -0.05 0.02 -0.04 3.93 4.52 2vb5A12 ARG 12 H 0.15 0.56 0.22 -0.55 8.46 8.84 2vb5A12 ARG 12 HA 0.35 0.02 0.37 -0.75 4.34 4.33 2vb5A12 ARG 12 HB2 0.07 -0.00 0.06 -0.04 1.90 1.99 2vb5A12 ARG 12 HB3 0.18 -0.08 0.21 -0.04 1.80 2.07 2vb5A12 ARG 12 HG2 -0.12 -0.03 -0.02 -0.04 1.67 1.45 2vb5A12 ARG 12 HG3 -0.25 0.02 -0.21 -0.04 1.67 1.19 2vb5A12 ARG 12 HD2 0.14 -0.02 -0.01 -0.04 3.22 3.29 2vb5A12 ARG 12 HD3 -0.07 -0.02 -0.03 -0.04 3.22 3.06 2vb5A12 HIS 13 H 0.30 -0.04 0.06 -0.55 8.41 8.18 2vb5A12 HIS 13 HA 0.06 0.11 0.61 -0.75 4.63 4.65 2vb5A12 HIS 13 HB2 0.01 -0.14 0.14 -0.04 3.26 3.24 2vb5A12 HIS 13 HB3 0.03 0.17 0.14 -0.04 3.20 3.49 2vb5A12 HIS 13 HD2 0.13 -0.15 0.12 -0.04 6.97 7.02 2vb5A12 HIS 13 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.70 2vb5A12 PRO 14 HA 0.16 0.08 0.54 -0.51 4.44 4.71 2vb5A12 PRO 14 HB2 0.09 0.03 -0.05 -0.04 2.28 2.32 2vb5A12 PRO 14 HB3 0.08 0.04 0.09 -0.04 2.02 2.19 2vb5A12 PRO 14 HG2 0.09 0.02 0.05 -0.04 2.03 2.15 2vb5A12 PRO 14 HG3 0.07 0.04 0.06 -0.04 2.03 2.16 2vb5A12 PRO 14 HD2 0.16 0.07 0.24 -0.04 3.68 4.11 2vb5A12 PRO 14 HD3 0.06 0.17 0.19 -0.04 3.65 4.03 2vb5A12 ALA 15 H 0.20 0.11 0.06 -0.55 8.40 8.21 2vb5A12 ALA 15 HA 0.26 0.12 0.27 -0.75 4.34 4.24 2vb5A12 ALA 15 HB3 0.38 -0.00 0.06 -0.04 1.41 1.81 2vb5A12 GLU 16 H 0.09 0.51 0.21 -0.55 8.60 8.86 2vb5A12 GLU 16 HA 0.07 -0.01 0.56 -0.75 4.29 4.16 2vb5A12 GLU 16 HB2 0.02 0.09 0.08 -0.04 2.09 2.24 2vb5A12 GLU 16 HB3 0.03 0.02 -0.04 -0.04 1.99 1.96 2vb5A12 GLU 16 HG2 0.07 0.15 -0.10 -0.04 2.34 2.41 2vb5A12 GLU 16 HG3 0.04 -0.03 -0.03 -0.04 2.34 2.29 2vb5A12 ASN 17 H 0.07 0.09 0.16 -0.55 8.53 8.30 2vb5A12 ASN 17 HA 0.10 0.06 0.38 -0.75 4.76 4.55 2vb5A12 ASN 17 HB2 0.08 0.00 0.12 -0.04 2.88 3.04 2vb5A12 ASN 17 HB3 0.06 -0.04 0.13 -0.04 2.79 2.89 2vb5A12 ASN 17 HD21 0.04 -0.06 -0.17 -0.04 7.03 6.81 2vb5A12 ASN 17 HD22 0.05 0.00 0.06 -0.04 7.74 7.81 2vb5A12 GLY 18 H 0.07 0.54 0.31 -0.55 8.43 8.80 2vb5A12 GLY 18 HA2 0.03 -0.03 0.48 -0.51 4.01 3.98 2vb5A12 GLY 18 HA3 0.03 -0.03 0.35 -0.51 4.01 3.85 2vb5A12 LYS 19 H -0.00 0.37 -0.10 -0.55 8.42 8.13 2vb5A12 LYS 19 HA -0.04 -0.05 0.52 -0.75 4.32 4.00 2vb5A12 LYS 19 HB2 -0.01 0.11 -0.27 -0.04 1.87 1.66 2vb5A12 LYS 19 HB3 -0.01 0.03 -0.19 -0.04 1.79 1.57 2vb5A12 LYS 19 HG2 -0.06 0.14 -0.13 -0.04 1.46 1.37 2vb5A12 LYS 19 HG3 -0.04 -0.08 0.07 -0.04 1.46 1.37 2vb5A12 LYS 19 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.61 2vb5A12 LYS 19 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 2vb5A12 LYS 19 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.91 2vb5A12 LYS 19 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2vb5A12 SER 20 H -0.11 0.04 0.09 -0.55 8.46 7.93 2vb5A12 SER 20 HA -0.29 0.11 0.33 -0.75 4.49 3.88 2vb5A12 SER 20 HB2 -0.17 -0.04 0.04 -0.04 3.95 3.74 2vb5A12 SER 20 HB3 -0.21 -0.03 0.01 -0.04 3.93 3.67 2vb5A12 ASN 21 H -0.70 0.63 0.30 -0.55 8.53 8.21 2vb5A12 ASN 21 HA -0.35 0.04 0.73 -0.75 4.76 4.42 2vb5A12 ASN 21 HB2 -0.42 0.24 -0.28 -0.04 2.88 2.38 2vb5A12 ASN 21 HB3 -1.70 -0.04 -0.04 -0.04 2.79 0.97 2vb5A12 ASN 21 HD21 0.04 0.18 -0.32 -0.04 7.03 6.89 2vb5A12 ASN 21 HD22 0.20 0.31 -0.54 -0.04 7.74 7.67 2vb5A12 PHE 22 H 0.22 0.09 0.17 -0.55 8.34 8.27 2vb5A12 PHE 22 HA -0.10 0.20 0.84 -0.75 4.62 4.81 2vb5A12 PHE 22 HB2 0.14 -0.11 0.15 -0.04 3.15 3.28 2vb5A12 PHE 22 HB3 0.06 0.13 -0.12 -0.04 3.06 3.08 2vb5A12 PHE 22 HD2 -0.00 0.05 -0.12 -0.04 7.28 7.17 2vb5A12 PHE 22 HE2 0.02 0.03 -0.04 -0.04 7.38 7.35 2vb5A12 PHE 22 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 2vb5A12 LEU 23 H 0.15 0.57 0.37 -0.55 8.37 8.91 2vb5A12 LEU 23 HA -0.04 0.11 0.71 -0.75 4.35 4.38 2vb5A12 LEU 23 HB2 -0.38 -0.01 0.10 -0.04 1.64 1.30 2vb5A12 LEU 23 HB3 -0.06 -0.01 0.17 -0.04 1.64 1.70 2vb5A12 LEU 23 HG -0.09 -0.03 -0.15 -0.04 1.64 1.33 2vb5A12 LEU 23 HD13 -0.59 0.01 -0.16 -0.04 0.93 0.15 2vb5A12 LEU 23 HD23 -0.18 -0.02 -0.09 -0.04 0.89 0.56 2vb5A12 ASN 24 H -0.16 0.55 0.20 -0.55 8.53 8.58 2vb5A12 ASN 24 HA -0.00 0.09 0.73 -0.75 4.76 4.83 2vb5A12 ASN 24 HB2 -1.42 0.14 0.17 -0.04 2.88 1.74 2vb5A12 ASN 24 HB3 -0.73 -0.04 0.10 -0.04 2.79 2.09 2vb5A12 ASN 24 HD21 -0.05 -0.01 -0.04 -0.04 7.03 6.89 2vb5A12 ASN 24 HD22 -0.07 -0.00 -0.06 -0.04 7.74 7.57 2vb5A12 CYS 25 H 0.10 0.51 0.03 -0.55 8.50 8.60 2vb5A12 CYS 25 HA 0.13 0.07 0.60 -0.75 4.58 4.63 2vb5A12 CYS 25 HB2 0.06 -0.04 0.07 -0.04 2.97 3.02 2vb5A12 CYS 25 HB3 0.14 0.07 0.25 -0.04 2.97 3.38 2vb5A12 TYR 26 H 0.30 0.62 0.22 -0.55 8.29 8.87 2vb5A12 TYR 26 HA 0.17 0.15 0.77 -0.75 4.56 4.90 2vb5A12 TYR 26 HB2 0.21 -0.04 0.03 -0.04 3.06 3.23 2vb5A12 TYR 26 HB3 0.24 0.15 0.31 -0.04 2.98 3.63 2vb5A12 TYR 26 HD2 0.18 0.01 -0.10 -0.04 7.15 7.19 2vb5A12 TYR 26 HE2 0.23 0.02 -0.12 -0.04 6.85 6.93 2vb5A12 VAL 27 H 0.03 0.52 0.22 -0.55 8.24 8.46 2vb5A12 VAL 27 HA 0.02 0.19 0.25 -0.75 4.13 3.84 2vb5A12 VAL 27 HB -0.08 -0.01 0.02 -0.04 2.12 2.00 2vb5A12 VAL 27 HG13 0.03 0.01 -0.31 -0.04 0.97 0.66 2vb5A12 VAL 27 HG23 -0.03 0.02 0.02 -0.04 0.95 0.92 2vb5A12 SER 28 H -0.31 0.25 -0.19 -0.55 8.46 7.66 2vb5A12 SER 28 HA 0.04 -0.04 0.29 -0.75 4.49 4.02 2vb5A12 SER 28 HB2 -0.02 -0.03 -0.06 -0.04 3.95 3.81 2vb5A12 SER 28 HB3 -0.69 -0.04 0.04 -0.04 3.93 3.20 2vb5A12 GLY 29 H 0.14 0.49 0.21 -0.55 8.43 8.72 2vb5A12 GLY 29 HA2 0.09 0.13 0.41 -0.51 4.01 4.13 2vb5A12 GLY 29 HA3 0.09 -0.19 0.26 -0.51 4.01 3.66 2vb5A12 PHE 30 H -0.07 0.13 0.09 -0.55 8.34 7.94 2vb5A12 PHE 30 HA -0.04 0.30 0.37 -0.75 4.62 4.50 2vb5A12 PHE 30 HB2 -0.35 0.06 -0.07 -0.04 3.15 2.74 2vb5A12 PHE 30 HB3 -0.17 0.02 -0.12 -0.04 3.06 2.75 2vb5A12 PHE 30 HD2 -0.02 0.14 0.04 -0.04 7.28 7.40 2vb5A12 PHE 30 HE2 -0.12 -0.07 -0.01 -0.04 7.38 7.15 2vb5A12 PHE 30 HZ -0.11 -0.03 -0.09 -0.04 7.32 7.05 2vb5A12 HIS 31 H 0.33 0.58 0.10 -0.55 8.41 8.87 2vb5A12 HIS 31 HA 0.23 -0.06 0.68 -0.75 4.63 4.73 2vb5A12 HIS 31 HB2 0.12 -0.03 0.22 -0.04 3.26 3.54 2vb5A12 HIS 31 HB3 0.14 0.03 0.03 -0.04 3.20 3.35 2vb5A12 HIS 31 HD2 0.08 -0.11 -0.58 -0.04 6.97 6.31 2vb5A12 HIS 31 HE1 -0.03 0.00 -0.02 -0.04 7.75 7.66 2vb5A12 PRO 32 HA 0.01 0.08 0.34 -0.51 4.44 4.36 2vb5A12 PRO 32 HB2 0.01 -0.07 0.08 -0.04 2.28 2.25 2vb5A12 PRO 32 HB3 0.05 0.10 0.10 -0.04 2.02 2.22 2vb5A12 PRO 32 HG2 0.01 -0.05 -0.06 -0.04 2.03 1.88 2vb5A12 PRO 32 HG3 -0.02 0.08 0.06 -0.04 2.03 2.11 2vb5A12 PRO 32 HD2 -0.07 0.04 0.16 -0.04 3.68 3.76 2vb5A12 PRO 32 HD3 0.06 0.14 0.25 -0.04 3.65 4.05 2vb5A12 SER 33 H -0.18 0.12 0.13 -0.55 8.46 7.98 2vb5A12 SER 33 HA -0.26 0.21 0.46 -0.75 4.49 4.15 2vb5A12 SER 33 HB2 -0.53 0.02 0.15 -0.04 3.95 3.54 2vb5A12 SER 33 HB3 -1.52 0.01 0.13 -0.04 3.93 2.51 2vb5A12 ASP 34 H 0.04 0.00 -0.62 -0.55 8.40 7.28 2vb5A12 ASP 34 HA 0.00 0.14 0.44 -0.75 4.63 4.46 2vb5A12 ASP 34 HB2 -0.02 -0.02 0.09 -0.04 2.71 2.72 2vb5A12 ASP 34 HB3 -0.02 0.05 0.06 -0.04 2.70 2.75 2vb5A12 ILE 35 H 0.06 0.51 -0.08 -0.55 8.25 8.20 2vb5A12 ILE 35 HA 0.15 0.07 0.72 -0.75 4.18 4.37 2vb5A12 ILE 35 HB -0.17 0.04 -0.05 -0.04 1.89 1.67 2vb5A12 ILE 35 HG12 -0.23 -0.07 -0.12 -0.04 1.49 1.03 2vb5A12 ILE 35 HG13 -0.08 0.09 0.11 -0.04 1.21 1.28 2vb5A12 ILE 35 HG23 -0.57 0.01 -0.01 -0.04 0.93 0.31 2vb5A12 ILE 35 HD13 -0.54 -0.01 -0.05 -0.04 0.88 0.24 2vb5A12 GLU 36 H -0.04 0.62 0.03 -0.55 8.60 8.67 2vb5A12 GLU 36 HA -0.10 0.14 0.70 -0.75 4.29 4.28 2vb5A12 GLU 36 HB2 -0.04 -0.03 -0.01 -0.04 2.09 1.97 2vb5A12 GLU 36 HB3 -0.06 -0.01 0.02 -0.04 1.99 1.90 2vb5A12 GLU 36 HG2 -0.02 0.02 -0.40 -0.04 2.34 1.90 2vb5A12 GLU 36 HG3 -0.03 0.01 -0.17 -0.04 2.34 2.11 2vb5A12 VAL 37 H -0.26 0.23 -0.12 -0.55 8.24 7.55 2vb5A12 VAL 37 HA -0.24 0.21 0.76 -0.75 4.13 4.10 2vb5A12 VAL 37 HB -1.24 0.02 0.17 -0.04 2.12 1.02 2vb5A12 VAL 37 HG13 -0.48 -0.03 -0.09 -0.04 0.97 0.33 2vb5A12 VAL 37 HG23 -0.30 0.02 -0.08 -0.04 0.95 0.54 2vb5A12 ASP 38 H -0.15 0.62 0.19 -0.55 8.40 8.52 2vb5A12 ASP 38 HA -0.13 0.14 0.58 -0.75 4.63 4.46 2vb5A12 ASP 38 HB2 -0.09 0.01 -0.02 -0.04 2.71 2.56 2vb5A12 ASP 38 HB3 -0.08 0.01 0.19 -0.04 2.70 2.78 2vb5A12 LEU 39 H -0.20 0.30 -0.35 -0.55 8.37 7.58 2vb5A12 LEU 39 HA -0.08 -0.17 0.46 -0.75 4.35 3.81 2vb5A12 LEU 39 HB2 -0.06 0.02 0.09 -0.04 1.64 1.66 2vb5A12 LEU 39 HB3 -0.14 -0.04 0.06 -0.04 1.64 1.48 2vb5A12 LEU 39 HG -0.06 -0.01 -0.17 -0.04 1.64 1.36 2vb5A12 LEU 39 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2vb5A12 LEU 39 HD23 -0.18 0.01 0.03 -0.04 0.89 0.72 2vb5A12 LEU 40 H -0.04 0.45 0.36 -0.55 8.37 8.60 2vb5A12 LEU 40 HA -0.03 0.28 0.77 -0.75 4.35 4.62 2vb5A12 LEU 40 HB2 -0.03 -0.02 0.00 -0.04 1.64 1.55 2vb5A12 LEU 40 HB3 -0.03 -0.10 -0.26 -0.04 1.64 1.21 2vb5A12 LEU 40 HG -0.04 -0.00 -0.05 -0.04 1.64 1.50 2vb5A12 LEU 40 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 2vb5A12 LEU 40 HD23 -0.04 0.06 -0.34 -0.04 0.89 0.52 2vb5A12 LYS 41 H -0.01 0.73 0.06 -0.55 8.42 8.65 2vb5A12 LYS 41 HA 0.02 0.01 0.61 -0.75 4.32 4.21 2vb5A12 LYS 41 HB2 0.20 -0.01 -0.01 -0.04 1.87 2.00 2vb5A12 LYS 41 HB3 0.18 0.02 -0.02 -0.04 1.79 1.92 2vb5A12 LYS 41 HG2 0.02 0.10 -0.09 -0.04 1.46 1.46 2vb5A12 LYS 41 HG3 0.03 -0.01 0.06 -0.04 1.46 1.50 2vb5A12 LYS 41 HD2 0.05 -0.01 -0.09 -0.04 1.69 1.60 2vb5A12 LYS 41 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 2vb5A12 LYS 41 HE2 0.21 -0.05 -0.02 -0.04 2.99 3.09 2vb5A12 LYS 41 HE3 0.06 0.00 0.01 -0.04 2.99 3.03 2vb5A12 ASN 42 H -0.22 0.40 0.09 -0.55 8.53 8.26 2vb5A12 ASN 42 HA -0.14 0.14 0.40 -0.75 4.76 4.40 2vb5A12 ASN 42 HB2 -0.08 0.13 0.08 -0.04 2.88 2.98 2vb5A12 ASN 42 HB3 -0.10 0.03 0.20 -0.04 2.79 2.88 2vb5A12 ASN 42 HD21 -0.05 0.10 -0.16 -0.04 7.03 6.88 2vb5A12 ASN 42 HD22 -0.14 -0.03 -0.11 -0.04 7.74 7.42 2vb5A12 GLY 43 H -0.06 0.07 -0.25 -0.55 8.43 7.65 2vb5A12 GLY 43 HA2 -0.04 0.13 0.50 -0.51 4.01 4.09 2vb5A12 GLY 43 HA3 -0.04 0.02 0.26 -0.51 4.01 3.73 2vb5A12 GLU 44 H -0.03 0.43 -0.61 -0.55 8.60 7.83 2vb5A12 GLU 44 HA -0.02 0.03 0.40 -0.75 4.29 3.94 2vb5A12 GLU 44 HB2 -0.01 0.00 0.08 -0.04 2.09 2.12 2vb5A12 GLU 44 HB3 -0.01 0.02 0.03 -0.04 1.99 1.98 2vb5A12 GLU 44 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 2vb5A12 GLU 44 HG3 -0.02 0.14 0.06 -0.04 2.34 2.47 2vb5A12 ARG 45 H -0.02 0.09 0.17 -0.55 8.46 8.15 2vb5A12 ARG 45 HA -0.03 0.16 0.50 -0.75 4.34 4.21 2vb5A12 ARG 45 HB2 -0.03 0.09 0.00 -0.04 1.90 1.92 2vb5A12 ARG 45 HB3 -0.03 0.02 0.10 -0.04 1.80 1.85 2vb5A12 ARG 45 HG2 -0.02 -0.08 0.08 -0.04 1.67 1.61 2vb5A12 ARG 45 HG3 -0.02 -0.01 -0.28 -0.04 1.67 1.32 2vb5A12 ARG 45 HD2 -0.02 0.04 -0.04 -0.04 3.22 3.16 2vb5A12 ARG 45 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 2vb5A12 ILE 46 H -0.03 0.45 0.20 -0.55 8.25 8.32 2vb5A12 ILE 46 HA -0.02 -0.00 0.60 -0.75 4.18 4.01 2vb5A12 ILE 46 HB -0.03 0.09 0.03 -0.04 1.89 1.93 2vb5A12 ILE 46 HG12 -0.02 0.10 -0.23 -0.04 1.49 1.30 2vb5A12 ILE 46 HG13 -0.03 -0.06 -0.25 -0.04 1.21 0.84 2vb5A12 ILE 46 HG23 -0.02 -0.04 -0.45 -0.04 0.93 0.37 2vb5A12 ILE 46 HD13 -0.00 -0.00 -0.21 -0.04 0.88 0.62 2vb5A12 GLU 47 H -0.02 0.12 0.12 -0.55 8.60 8.27 2vb5A12 GLU 47 HA -0.01 0.16 0.64 -0.75 4.29 4.33 2vb5A12 GLU 47 HB2 -0.02 -0.04 0.13 -0.04 2.09 2.11 2vb5A12 GLU 47 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.95 2vb5A12 GLU 47 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 2vb5A12 GLU 47 HG3 -0.02 0.07 -0.07 -0.04 2.34 2.28 2vb5A12 LYS 48 H -0.02 0.03 -0.01 -0.55 8.42 7.86 2vb5A12 LYS 48 HA -0.02 0.18 0.49 -0.75 4.32 4.21 2vb5A12 LYS 48 HB2 -0.05 -0.03 0.18 -0.04 1.87 1.93 2vb5A12 LYS 48 HB3 -0.04 0.04 0.10 -0.04 1.79 1.84 2vb5A12 LYS 48 HG2 -0.03 0.03 0.02 -0.04 1.46 1.44 2vb5A12 LYS 48 HG3 -0.02 0.06 -0.06 -0.04 1.46 1.40 2vb5A12 LYS 48 HD2 -0.02 -0.16 0.08 -0.04 1.69 1.54 2vb5A12 LYS 48 HD3 -0.03 0.04 0.04 -0.04 1.68 1.69 2vb5A12 LYS 48 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.95 2vb5A12 LYS 48 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 2vb5A12 VAL 49 H 0.01 0.53 -0.21 -0.55 8.24 8.03 2vb5A12 VAL 49 HA 0.02 0.00 0.51 -0.75 4.13 3.91 2vb5A12 VAL 49 HB 0.09 0.02 0.09 -0.04 2.12 2.28 2vb5A12 VAL 49 HG13 0.19 -0.01 -0.15 -0.04 0.97 0.96 2vb5A12 VAL 49 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 2vb5A12 GLU 50 H -0.12 0.16 0.02 -0.55 8.60 8.12 2vb5A12 GLU 50 HA -0.36 0.15 0.77 -0.75 4.29 4.09 2vb5A12 GLU 50 HB2 -0.84 0.16 0.06 -0.04 2.09 1.44 2vb5A12 GLU 50 HB3 -0.74 -0.01 0.05 -0.04 1.99 1.25 2vb5A12 GLU 50 HG2 -0.13 0.08 -0.08 -0.04 2.34 2.16 2vb5A12 GLU 50 HG3 -0.04 -0.00 0.01 -0.04 2.34 2.27 2vb5A12 HIS 51 H -0.69 0.27 0.16 -0.55 8.41 7.61 2vb5A12 HIS 51 HA -0.09 0.16 0.88 -0.75 4.63 4.83 2vb5A12 HIS 51 HB2 -0.38 0.09 0.06 -0.04 3.26 2.99 2vb5A12 HIS 51 HB3 -0.21 -0.00 -0.28 -0.04 3.20 2.66 2vb5A12 HIS 51 HD2 -0.08 0.08 -0.22 -0.04 6.97 6.71 2vb5A12 HIS 51 HE1 -0.03 0.04 0.02 -0.04 7.75 7.74 2vb5A12 SER 52 H 0.09 0.31 0.29 -0.55 8.46 8.61 2vb5A12 SER 52 HA 0.08 0.07 0.58 -0.75 4.49 4.46 2vb5A12 SER 52 HB2 0.09 -0.03 0.16 -0.04 3.95 4.13 2vb5A12 SER 52 HB3 0.01 -0.11 0.21 -0.04 3.93 3.99 2vb5A12 ASP 53 H -0.01 0.08 0.20 -0.55 8.40 8.11 2vb5A12 ASP 53 HA -0.00 0.10 0.55 -0.75 4.63 4.53 2vb5A12 ASP 53 HB2 -0.02 0.02 0.05 -0.04 2.71 2.72 2vb5A12 ASP 53 HB3 -0.01 0.03 0.13 -0.04 2.70 2.81 2vb5A12 LEU 54 H -0.06 0.13 0.12 -0.55 8.37 8.02 2vb5A12 LEU 54 HA -0.12 0.11 0.37 -0.75 4.35 3.96 2vb5A12 LEU 54 HB2 -0.09 0.04 0.12 -0.04 1.64 1.68 2vb5A12 LEU 54 HB3 -0.11 -0.02 0.22 -0.04 1.64 1.68 2vb5A12 LEU 54 HG -0.14 0.01 -0.15 -0.04 1.64 1.32 2vb5A12 LEU 54 HD13 -0.17 0.01 -0.03 -0.04 0.93 0.70 2vb5A12 LEU 54 HD23 -0.37 -0.01 0.03 -0.04 0.89 0.51 2vb5A12 SER 55 H -0.33 0.44 0.32 -0.55 8.46 8.35 2vb5A12 SER 55 HA -0.15 0.10 0.65 -0.75 4.49 4.32 2vb5A12 SER 55 HB2 -0.60 0.05 0.07 -0.04 3.95 3.43 2vb5A12 SER 55 HB3 0.10 0.06 0.00 -0.04 3.93 4.05 2vb5A12 PHE 56 H 0.20 0.17 0.13 -0.55 8.34 8.28 2vb5A12 PHE 56 HA -0.01 0.16 0.70 -0.75 4.62 4.71 2vb5A12 PHE 56 HB2 0.01 0.05 -0.03 -0.04 3.15 3.14 2vb5A12 PHE 56 HB3 -0.09 -0.13 -0.13 -0.04 3.06 2.67 2vb5A12 PHE 56 HD2 -0.31 -0.01 0.00 -0.04 7.28 6.92 2vb5A12 PHE 56 HE2 -0.13 -0.01 0.00 -0.04 7.38 7.20 2vb5A12 PHE 56 HZ 0.08 -0.01 -0.00 -0.04 7.32 7.35 2vb5A12 SER 57 H 0.26 0.63 0.27 -0.55 8.46 9.07 2vb5A12 SER 57 HA -0.04 0.10 0.43 -0.75 4.49 4.23 2vb5A12 SER 57 HB2 0.04 -0.11 0.06 -0.04 3.95 3.89 2vb5A12 SER 57 HB3 -0.07 0.04 0.01 -0.04 3.93 3.87 2vb5A12 LYS 58 H 0.06 -0.14 -0.09 -0.55 8.42 7.70 2vb5A12 LYS 58 HA 0.00 0.23 0.63 -0.75 4.32 4.43 2vb5A12 LYS 58 HB2 -0.03 0.05 0.01 -0.04 1.87 1.86 2vb5A12 LYS 58 HB3 -0.01 0.10 -0.14 -0.04 1.79 1.69 2vb5A12 LYS 58 HG2 -0.02 -0.11 -0.02 -0.04 1.46 1.27 2vb5A12 LYS 58 HG3 -0.04 -0.07 -0.05 -0.04 1.46 1.26 2vb5A12 LYS 58 HD2 -0.04 0.02 -0.07 -0.04 1.69 1.56 2vb5A12 LYS 58 HD3 -0.03 0.04 -0.05 -0.04 1.68 1.60 2vb5A12 LYS 58 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.91 2vb5A12 LYS 58 HE3 -0.02 0.05 -0.09 -0.04 2.99 2.89 2vb5A12 ASP 59 H -0.02 -0.07 -0.00 -0.55 8.40 7.75 2vb5A12 ASP 59 HA -0.32 0.14 0.46 -0.75 4.63 4.16 2vb5A12 ASP 59 HB2 -0.14 0.23 0.01 -0.04 2.71 2.77 2vb5A12 ASP 59 HB3 -0.10 -0.10 -0.04 -0.04 2.70 2.41 2vb5A12 GLY 60 H -0.09 0.18 0.06 -0.55 8.43 8.03 2vb5A12 GLY 60 HA2 -0.18 0.08 0.37 -0.51 4.01 3.77 2vb5A12 GLY 60 HA3 -0.03 0.20 0.56 -0.51 4.01 4.22 2vb5A12 SER 61 H -0.04 0.26 -0.49 -0.55 8.46 7.65 2vb5A12 SER 61 HA 0.07 0.15 0.50 -0.75 4.49 4.45 2vb5A12 SER 61 HB2 0.02 -0.24 0.00 -0.04 3.95 3.70 2vb5A12 SER 61 HB3 0.05 0.06 -0.06 -0.04 3.93 3.93 2vb5A12 PHE 62 H 0.05 0.21 0.02 -0.55 8.34 8.06 2vb5A12 PHE 62 HA -0.13 0.28 0.74 -0.75 4.62 4.76 2vb5A12 PHE 62 HB2 -1.43 0.02 0.16 -0.04 3.15 1.86 2vb5A12 PHE 62 HB3 -0.63 0.06 -0.03 -0.04 3.06 2.42 2vb5A12 PHE 62 HD2 -0.61 0.13 -0.17 -0.04 7.28 6.59 2vb5A12 PHE 62 HE2 -0.62 0.00 -0.04 -0.04 7.38 6.68 2vb5A12 PHE 62 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.26 2vb5A12 TYR 63 H 0.22 0.46 0.20 -0.55 8.29 8.62 2vb5A12 TYR 63 HA 0.01 0.01 0.78 -0.75 4.56 4.61 2vb5A12 TYR 63 HB2 0.10 0.03 -0.02 -0.04 3.06 3.13 2vb5A12 TYR 63 HB3 0.07 -0.04 -0.07 -0.04 2.98 2.90 2vb5A12 TYR 63 HD2 0.20 -0.04 -0.08 -0.04 7.15 7.20 2vb5A12 TYR 63 HE2 0.09 0.05 -0.35 -0.04 6.85 6.60 2vb5A12 LEU 64 H 0.25 0.19 0.01 -0.55 8.37 8.27 2vb5A12 LEU 64 HA -0.02 0.20 0.79 -0.75 4.35 4.56 2vb5A12 LEU 64 HB2 0.33 -0.02 -0.15 -0.04 1.64 1.76 2vb5A12 LEU 64 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.53 2vb5A12 LEU 64 HG -0.07 0.06 -0.10 -0.04 1.64 1.48 2vb5A12 LEU 64 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.78 2vb5A12 LEU 64 HD23 -0.59 -0.06 -0.03 -0.04 0.89 0.17 2vb5A12 LEU 65 H 0.06 0.16 0.20 -0.55 8.37 8.24 2vb5A12 LEU 65 HA 0.30 0.18 0.75 -0.75 4.35 4.82 2vb5A12 LEU 65 HB2 0.32 0.04 -0.03 -0.04 1.64 1.93 2vb5A12 LEU 65 HB3 0.20 -0.06 0.10 -0.04 1.64 1.84 2vb5A12 LEU 65 HG 0.33 -0.02 -0.33 -0.04 1.64 1.58 2vb5A12 LEU 65 HD13 0.16 0.00 -0.23 -0.04 0.93 0.83 2vb5A12 LEU 65 HD23 -0.13 0.01 -0.08 -0.04 0.89 0.64 2vb5A12 TYR 66 H 0.30 0.34 0.01 -0.55 8.29 8.39 2vb5A12 TYR 66 HA 0.10 0.27 0.91 -0.75 4.56 5.09 2vb5A12 TYR 66 HB2 0.03 0.01 0.25 -0.04 3.06 3.30 2vb5A12 TYR 66 HB3 0.00 -0.02 0.11 -0.04 2.98 3.03 2vb5A12 TYR 66 HD2 -0.03 0.06 -0.06 -0.04 7.15 7.08 2vb5A12 TYR 66 HE2 -0.22 0.01 -0.06 -0.04 6.85 6.54 2vb5A12 TYR 67 H 0.05 0.54 0.07 -0.55 8.29 8.40 2vb5A12 TYR 67 HA 0.10 0.36 0.71 -0.75 4.56 4.98 2vb5A12 TYR 67 HB2 0.20 0.03 0.04 -0.04 3.06 3.29 2vb5A12 TYR 67 HB3 0.07 -0.08 -0.09 -0.04 2.98 2.84 2vb5A12 TYR 67 HD2 0.13 -0.03 -0.13 -0.04 7.15 7.07 2vb5A12 TYR 67 HE2 0.00 -0.03 -0.20 -0.04 6.85 6.58 2vb5A12 THR 68 H 0.09 0.21 0.13 -0.55 8.28 8.16 2vb5A12 THR 68 HA -0.06 0.15 0.67 -0.75 4.39 4.39 2vb5A12 THR 68 HB -0.01 -0.01 0.02 -0.04 4.32 4.27 2vb5A12 THR 68 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.05 2vb5A12 GLU 69 H -0.26 0.20 0.18 -0.55 8.60 8.17 2vb5A12 GLU 69 HA -0.82 0.13 0.70 -0.75 4.29 3.55 2vb5A12 GLU 69 HB2 -1.54 0.03 0.05 -0.04 2.09 0.59 2vb5A12 GLU 69 HB3 -0.47 -0.02 0.20 -0.04 1.99 1.66 2vb5A12 GLU 69 HG2 -0.46 -0.01 -0.19 -0.04 2.34 1.63 2vb5A12 GLU 69 HG3 -0.96 0.00 -0.19 -0.04 2.34 1.15 2vb5A12 PHE 70 H -0.32 0.44 0.37 -0.55 8.34 8.28 2vb5A12 PHE 70 HA -0.23 0.06 0.62 -0.75 4.62 4.32 2vb5A12 PHE 70 HB2 -0.62 -0.04 -0.04 -0.04 3.15 2.41 2vb5A12 PHE 70 HB3 -0.51 -0.02 -0.02 -0.04 3.06 2.47 2vb5A12 PHE 70 HD2 -0.65 -0.04 -0.15 -0.04 7.28 6.39 2vb5A12 PHE 70 HE2 -0.61 0.00 -0.28 -0.04 7.38 6.46 2vb5A12 PHE 70 HZ -1.12 0.01 -0.16 -0.04 7.32 6.00 2vb5A12 THR 71 H 0.06 0.15 0.08 -0.55 8.28 8.01 2vb5A12 THR 71 HA -0.13 0.16 0.62 -0.75 4.39 4.28 2vb5A12 THR 71 HB 0.03 -0.03 0.13 -0.04 4.32 4.41 2vb5A12 THR 71 HG23 -0.01 -0.00 -0.21 -0.04 1.22 0.95 2vb5A12 PRO 72 HA 0.41 -0.03 0.43 -0.51 4.44 4.75 2vb5A12 PRO 72 HB2 0.30 0.04 -0.06 -0.04 2.28 2.51 2vb5A12 PRO 72 HB3 0.54 0.00 -0.04 -0.04 2.02 2.49 2vb5A12 PRO 72 HG2 0.07 0.13 0.13 -0.04 2.03 2.32 2vb5A12 PRO 72 HG3 0.05 0.03 -0.04 -0.04 2.03 2.03 2vb5A12 PRO 72 HD2 -0.11 0.12 -0.12 -0.04 3.68 3.53 2vb5A12 PRO 72 HD3 -0.39 0.19 -0.11 -0.04 3.65 3.31 2vb5A12 THR 73 H 0.15 0.17 0.15 -0.55 8.28 8.21 2vb5A12 THR 73 HA 0.06 0.11 0.51 -0.75 4.39 4.32 2vb5A12 THR 73 HB 0.06 -0.14 0.13 -0.04 4.32 4.32 2vb5A12 THR 73 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 2vb5A12 GLU 74 H 0.09 -0.01 -0.10 -0.55 8.60 8.04 2vb5A12 GLU 74 HA 0.11 0.15 0.26 -0.75 4.29 4.06 2vb5A12 GLU 74 HB2 0.05 0.20 0.02 -0.04 2.09 2.32 2vb5A12 GLU 74 HB3 0.05 -0.13 0.07 -0.04 1.99 1.94 2vb5A12 GLU 74 HG2 0.05 -0.00 -0.17 -0.04 2.34 2.18 2vb5A12 GLU 74 HG3 0.06 0.04 0.04 -0.04 2.34 2.44 2vb5A12 LYS 75 H 0.04 0.17 0.05 -0.55 8.42 8.13 2vb5A12 LYS 75 HA 0.05 0.21 0.44 -0.75 4.32 4.28 2vb5A12 LYS 75 HB2 0.01 -0.01 0.16 -0.04 1.87 2.00 2vb5A12 LYS 75 HB3 0.01 0.05 0.15 -0.04 1.79 1.96 2vb5A12 LYS 75 HG2 0.03 0.07 -0.06 -0.04 1.46 1.46 2vb5A12 LYS 75 HG3 0.03 -0.07 0.01 -0.04 1.46 1.38 2vb5A12 LYS 75 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 2vb5A12 LYS 75 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 2vb5A12 LYS 75 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 2vb5A12 LYS 75 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 2vb5A12 ASP 76 H 0.09 0.37 -0.44 -0.55 8.40 7.88 2vb5A12 ASP 76 HA -0.14 0.09 0.56 -0.75 4.63 4.39 2vb5A12 ASP 76 HB2 0.15 0.06 0.01 -0.04 2.71 2.89 2vb5A12 ASP 76 HB3 -0.59 0.02 -0.12 -0.04 2.70 1.97 2vb5A12 GLU 77 H -0.25 0.16 0.13 -0.55 8.60 8.09 2vb5A12 GLU 77 HA -0.05 0.20 0.80 -0.75 4.29 4.49 2vb5A12 GLU 77 HB2 -0.04 0.06 -0.01 -0.04 2.09 2.06 2vb5A12 GLU 77 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.96 2vb5A12 GLU 77 HG2 -0.11 -0.13 0.16 -0.04 2.34 2.22 2vb5A12 GLU 77 HG3 -0.05 0.05 0.02 -0.04 2.34 2.32 2vb5A12 TYR 78 H 0.00 0.29 0.08 -0.55 8.29 8.11 2vb5A12 TYR 78 HA -0.12 -0.01 0.70 -0.75 4.56 4.37 2vb5A12 TYR 78 HB2 -0.20 0.04 0.07 -0.04 3.06 2.92 2vb5A12 TYR 78 HB3 -0.44 0.04 0.02 -0.04 2.98 2.55 2vb5A12 TYR 78 HD2 -0.28 0.10 0.00 -0.04 7.15 6.93 2vb5A12 TYR 78 HE2 -0.02 0.03 -0.12 -0.04 6.85 6.70 2vb5A12 ALA 79 H 0.02 0.37 0.13 -0.55 8.40 8.38 2vb5A12 ALA 79 HA 0.07 0.19 0.81 -0.75 4.34 4.66 2vb5A12 ALA 79 HB3 0.01 0.01 -0.17 -0.04 1.41 1.22 2vb5A12 CYS 80 H 0.04 0.26 0.12 -0.55 8.50 8.38 2vb5A12 CYS 80 HA -0.04 -0.01 0.75 -0.75 4.58 4.53 2vb5A12 CYS 80 HB2 0.02 -0.01 0.05 -0.04 2.97 2.98 2vb5A12 CYS 80 HB3 0.02 0.00 0.13 -0.04 2.97 3.08 2vb5A12 ARG 81 H -0.07 0.14 -0.08 -0.55 8.46 7.90 2vb5A12 ARG 81 HA -0.03 0.16 0.38 -0.75 4.34 4.09 2vb5A12 ARG 81 HB2 -0.04 0.02 -0.10 -0.04 1.90 1.73 2vb5A12 ARG 81 HB3 -0.06 0.13 -0.02 -0.04 1.80 1.80 2vb5A12 ARG 81 HG2 -0.05 -0.02 -0.10 -0.04 1.67 1.46 2vb5A12 ARG 81 HG3 -0.03 -0.05 -0.23 -0.04 1.67 1.31 2vb5A12 ARG 81 HD2 -0.03 0.00 -0.05 -0.04 3.22 3.10 2vb5A12 ARG 81 HD3 -0.03 -0.01 -0.07 -0.04 3.22 3.06 2vb5A12 VAL 82 H -0.03 0.66 0.14 -0.55 8.24 8.46 2vb5A12 VAL 82 HA -0.11 0.06 0.51 -0.75 4.13 3.84 2vb5A12 VAL 82 HB -0.02 0.05 0.20 -0.04 2.12 2.31 2vb5A12 VAL 82 HG13 -0.08 -0.00 -0.11 -0.04 0.97 0.74 2vb5A12 VAL 82 HG23 -0.04 0.02 -0.20 -0.04 0.95 0.69 2vb5A12 ASN 83 H -0.07 0.51 0.26 -0.55 8.53 8.69 2vb5A12 ASN 83 HA 0.01 0.31 0.82 -0.75 4.76 5.14 2vb5A12 ASN 83 HB2 -0.04 0.12 0.19 -0.04 2.88 3.10 2vb5A12 ASN 83 HB3 -0.01 0.02 0.03 -0.04 2.79 2.79 2vb5A12 ASN 83 HD21 0.00 0.43 -0.13 -0.04 7.03 7.28 2vb5A12 ASN 83 HD22 -0.01 -0.10 -0.71 -0.04 7.74 6.88 2vb5A12 HIS 84 H 0.06 0.75 0.19 -0.55 8.41 8.87 2vb5A12 HIS 84 HA -0.02 0.10 0.53 -0.75 4.63 4.48 2vb5A12 HIS 84 HB2 -0.01 0.14 -0.25 -0.04 3.26 3.11 2vb5A12 HIS 84 HB3 0.02 -0.19 -0.04 -0.04 3.20 2.95 2vb5A12 HIS 84 HD2 0.06 0.02 -0.22 -0.04 6.97 6.79 2vb5A12 HIS 84 HE1 0.13 0.40 -0.13 -0.04 7.75 8.09 2vb5A12 VAL 85 H -0.80 0.23 0.07 -0.55 8.24 7.19 2vb5A12 VAL 85 HA -0.13 0.11 0.39 -0.75 4.13 3.75 2vb5A12 VAL 85 HB -0.25 0.04 0.12 -0.04 2.12 1.99 2vb5A12 VAL 85 HG13 -0.31 -0.00 -0.01 -0.04 0.97 0.60 2vb5A12 VAL 85 HG23 -0.08 -0.00 0.03 -0.04 0.95 0.86 2vb5A12 THR 86 H -0.31 0.06 -0.16 -0.55 8.28 7.32 2vb5A12 THR 86 HA 0.00 0.12 0.59 -0.75 4.39 4.35 2vb5A12 THR 86 HB 0.09 0.00 0.03 -0.04 4.32 4.41 2vb5A12 THR 86 HG23 0.07 0.05 0.04 -0.04 1.22 1.34 2vb5A12 LEU 87 H 0.16 -0.02 -0.24 -0.55 8.37 7.73 2vb5A12 LEU 87 HA 0.05 0.05 0.59 -0.75 4.35 4.29 2vb5A12 LEU 87 HB2 0.10 -0.12 0.22 -0.04 1.64 1.79 2vb5A12 LEU 87 HB3 0.04 0.18 0.21 -0.04 1.64 2.03 2vb5A12 LEU 87 HG 0.15 -0.11 0.01 -0.04 1.64 1.65 2vb5A12 LEU 87 HD13 0.03 0.02 0.02 -0.04 0.93 0.97 2vb5A12 LEU 87 HD23 0.05 0.01 -0.02 -0.04 0.89 0.88 2vb5A12 SER 88 H 0.01 0.50 -0.08 -0.55 8.46 8.34 2vb5A12 SER 88 HA -0.01 0.09 0.46 -0.75 4.49 4.28 2vb5A12 SER 88 HB2 0.00 -0.04 0.08 -0.04 3.95 3.94 2vb5A12 SER 88 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.89 2vb5A12 GLN 89 H 0.01 -0.00 -0.28 -0.55 8.47 7.65 2vb5A12 GLN 89 HA 0.00 0.14 0.55 -0.75 4.36 4.29 2vb5A12 GLN 89 HB2 0.00 0.05 -0.04 -0.04 2.15 2.13 2vb5A12 GLN 89 HB3 0.01 -0.03 0.02 -0.04 2.02 1.97 2vb5A12 GLN 89 HG2 0.02 -0.08 0.02 -0.04 2.40 2.32 2vb5A12 GLN 89 HG3 0.01 0.01 -0.30 -0.04 2.39 2.07 2vb5A12 GLN 89 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 2vb5A12 GLN 89 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.63 2vb5A12 PRO 90 HA -0.01 0.09 0.34 -0.51 4.44 4.35 2vb5A12 PRO 90 HB2 -0.02 -0.03 -0.03 -0.04 2.28 2.16 2vb5A12 PRO 90 HB3 -0.02 0.06 0.03 -0.04 2.02 2.06 2vb5A12 PRO 90 HG2 -0.01 -0.01 0.13 -0.04 2.03 2.10 2vb5A12 PRO 90 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2vb5A12 PRO 90 HD2 -0.00 0.05 0.18 -0.04 3.68 3.86 2vb5A12 PRO 90 HD3 -0.01 0.22 0.19 -0.04 3.65 4.01 2vb5A12 LYS 91 H -0.01 0.32 -0.08 -0.55 8.42 8.10 2vb5A12 LYS 91 HA 0.01 0.09 0.51 -0.75 4.32 4.17 2vb5A12 LYS 91 HB2 0.01 0.09 0.09 -0.04 1.87 2.01 2vb5A12 LYS 91 HB3 0.00 0.04 0.27 -0.04 1.79 2.07 2vb5A12 LYS 91 HG2 0.02 -0.06 -0.16 -0.04 1.46 1.22 2vb5A12 LYS 91 HG3 0.02 0.00 -0.04 -0.04 1.46 1.40 2vb5A12 LYS 91 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 2vb5A12 LYS 91 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 2vb5A12 LYS 91 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 2vb5A12 LYS 91 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 2vb5A12 ILE 92 H 0.00 0.35 0.06 -0.55 8.25 8.12 2vb5A12 ILE 92 HA -0.00 0.04 0.37 -0.75 4.18 3.84 2vb5A12 ILE 92 HB 0.00 -0.01 0.12 -0.04 1.89 1.97 2vb5A12 ILE 92 HG12 -0.00 0.22 -0.01 -0.04 1.49 1.65 2vb5A12 ILE 92 HG13 -0.01 -0.02 -0.03 -0.04 1.21 1.12 2vb5A12 ILE 92 HG23 0.00 -0.00 -0.20 -0.04 0.93 0.69 2vb5A12 ILE 92 HD13 -0.02 -0.03 -0.20 -0.04 0.88 0.60 2vb5A12 VAL 93 H 0.02 0.61 0.34 -0.55 8.24 8.66 2vb5A12 VAL 93 HA 0.04 0.10 0.63 -0.75 4.13 4.15 2vb5A12 VAL 93 HB 0.06 -0.12 0.13 -0.04 2.12 2.15 2vb5A12 VAL 93 HG13 0.08 -0.01 -0.08 -0.04 0.97 0.92 2vb5A12 VAL 93 HG23 0.03 0.06 0.03 -0.04 0.95 1.04 2vb5A12 LYS 94 H 0.06 0.20 0.08 -0.55 8.42 8.20 2vb5A12 LYS 94 HA 0.10 0.19 0.85 -0.75 4.32 4.70 2vb5A12 LYS 94 HB2 0.03 -0.02 0.14 -0.04 1.87 1.97 2vb5A12 LYS 94 HB3 0.03 0.05 0.01 -0.04 1.79 1.84 2vb5A12 LYS 94 HG2 0.03 0.08 -0.30 -0.04 1.46 1.23 2vb5A12 LYS 94 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.37 2vb5A12 LYS 94 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.61 2vb5A12 LYS 94 HD3 0.03 0.07 -0.20 -0.04 1.68 1.54 2vb5A12 LYS 94 HE2 0.00 -0.04 -0.12 -0.04 2.99 2.79 2vb5A12 LYS 94 HE3 0.01 0.04 -0.13 -0.04 2.99 2.87 2vb5A12 TRP 95 H 0.28 0.24 0.05 -0.55 7.97 7.99 2vb5A12 TRP 95 HA 0.04 0.07 0.37 -0.75 4.62 4.35 2vb5A12 TRP 95 HB2 -0.01 -0.08 -0.05 -0.04 3.23 3.05 2vb5A12 TRP 95 HB3 0.02 0.03 0.07 -0.04 3.23 3.30 2vb5A12 TRP 95 HD1 0.07 0.11 -0.24 -0.04 7.22 7.12 2vb5A12 TRP 95 HE1 0.16 -0.17 0.00 -0.04 10.20 10.14 2vb5A12 TRP 95 HE3 0.11 -0.05 -0.03 -0.04 7.59 7.58 2vb5A12 TRP 95 HZ2 0.25 -0.01 -0.03 -0.04 7.44 7.61 2vb5A12 TRP 95 HZ3 0.24 0.07 -0.02 -0.04 7.13 7.38 2vb5A12 TRP 95 HH2 0.27 0.04 -0.06 -0.04 7.19 7.39 2vb5A12 ASP 96 H -0.11 0.21 0.24 -0.55 8.40 8.20 2vb5A12 ASP 96 HA -0.37 0.08 0.65 -0.75 4.63 4.24 2vb5A12 ASP 96 HB2 -0.10 0.03 0.12 -0.04 2.71 2.71 2vb5A12 ASP 96 HB3 -0.12 0.11 0.06 -0.04 2.70 2.70 2vb5A12 ARG 97 H -0.59 0.18 0.10 -0.55 8.46 7.61 2vb5A12 ARG 97 HA -1.42 0.01 0.47 -0.75 4.34 2.65 2vb5A12 ARG 97 HB2 -0.24 0.02 0.12 -0.04 1.90 1.75 2vb5A12 ARG 97 HB3 -0.72 0.03 0.10 -0.04 1.80 1.17 2vb5A12 ARG 97 HG2 -0.23 0.01 0.19 -0.04 1.67 1.59 2vb5A12 ARG 97 HG3 -0.14 0.00 0.11 -0.04 1.67 1.60 2vb5A12 ARG 97 HD2 -0.17 0.01 0.07 -0.04 3.22 3.09 2vb5A12 ARG 97 HD3 -0.36 0.04 0.15 -0.04 3.22 3.00 2vb5A12 ASP 98 H -0.14 0.31 0.25 -0.55 8.40 8.28 2vb5A12 ASP 98 HA 0.13 -0.01 0.43 -0.75 4.63 4.43 2vb5A12 ASP 98 HB2 0.10 -0.10 -0.06 -0.04 2.71 2.60 2vb5A12 ASP 98 HB3 0.01 0.17 0.30 -0.04 2.70 3.14 2vb5A12 MET 99 H 0.09 0.12 0.06 -0.55 8.47 8.19 2vb5A12 MET 99 HA 0.04 0.04 0.18 -0.75 4.52 4.03 2vb5A12 MET 99 HB2 0.02 -0.03 -0.12 -0.04 2.15 1.98 2vb5A12 MET 99 HB3 -0.00 0.19 0.04 -0.04 2.03 2.22 2vb5A12 MET 99 HG2 0.00 0.01 0.05 -0.04 2.63 2.64 2vb5A12 MET 99 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 2vb5A12 MET 99 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06