============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 13 0.840 -67.654 178.772 143.611 -99.200 -91.000 TYR 31 0.840 -76.745 176.804 148.612 -99.200 -91.000 TRP 34 1.040 -72.651 185.029 155.268 -99.200 -91.000 TRP6 34 1.020 -74.670 184.569 156.432 -99.200 -91.000 HIS 38 0.900 -82.237 182.771 147.383 -99.200 -91.000 HIS 41 0.900 -76.500 179.779 143.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v4761 LEU 9 HA -0.02 -0.03 0.15 -0.75 4.35 3.70 2v4761 LEU 9 HB2 -0.01 -0.02 -0.01 -0.04 1.64 1.55 2v4761 LEU 9 HB3 -0.02 -0.12 -0.11 -0.04 1.64 1.35 2v4761 LEU 9 HG -0.02 -0.06 0.07 -0.04 1.64 1.59 2v4761 LEU 9 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2v4761 LEU 9 HD23 -0.02 0.02 -0.17 -0.04 0.89 0.67 2v4761 LEU 10 H -0.02 0.10 0.08 -0.55 8.37 7.98 2v4761 LEU 10 HA -0.03 0.16 0.75 -0.75 4.35 4.48 2v4761 LEU 10 HB2 -0.04 -0.03 0.07 -0.04 1.64 1.61 2v4761 LEU 10 HB3 -0.04 0.10 0.02 -0.04 1.64 1.68 2v4761 LEU 10 HG -0.03 -0.00 0.01 -0.04 1.64 1.58 2v4761 LEU 10 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.84 2v4761 LEU 10 HD23 -0.02 -0.04 0.05 -0.04 0.89 0.83 2v4761 LEU 11 H -0.04 0.33 -0.04 -0.55 8.37 8.07 2v4761 LEU 11 HA -0.05 0.30 0.83 -0.75 4.35 4.68 2v4761 LEU 11 HB2 -0.03 -0.09 -0.10 -0.04 1.64 1.37 2v4761 LEU 11 HB3 -0.04 -0.00 -0.17 -0.04 1.64 1.39 2v4761 LEU 11 HG -0.02 -0.06 -0.11 -0.04 1.64 1.41 2v4761 LEU 11 HD13 -0.02 0.04 -0.09 -0.04 0.93 0.81 2v4761 LEU 11 HD23 -0.03 0.10 -0.33 -0.04 0.89 0.59 2v4761 GLU 12 H -0.07 0.47 0.05 -0.55 8.60 8.50 2v4761 GLU 12 HA -0.06 -0.18 1.00 -0.75 4.29 4.30 2v4761 GLU 12 HB2 -0.21 -0.05 -0.01 -0.04 2.09 1.78 2v4761 GLU 12 HB3 -0.13 0.05 -0.08 -0.04 1.99 1.79 2v4761 GLU 12 HG2 -0.28 0.18 0.18 -0.04 2.34 2.39 2v4761 GLU 12 HG3 -0.43 -0.06 -0.02 -0.04 2.34 1.79 2v4761 CYS 13 H -0.03 -0.15 0.23 -0.55 8.50 8.00 2v4761 CYS 13 HA 0.10 0.59 0.78 -0.75 4.58 5.30 2v4761 CYS 13 HB2 -0.11 -0.18 0.16 -0.04 2.97 2.80 2v4761 CYS 13 HB3 0.13 0.04 0.01 -0.04 2.97 3.11 2v4761 THR 14 H 0.18 0.13 0.23 -0.55 8.28 8.27 2v4761 THR 14 HA 0.13 0.37 0.80 -0.75 4.39 4.93 2v4761 THR 14 HB 0.44 0.16 0.01 -0.04 4.32 4.88 2v4761 THR 14 HG23 0.08 -0.02 -0.03 -0.04 1.22 1.21 2v4761 GLU 15 H -0.16 0.36 0.07 -0.55 8.60 8.33 2v4761 GLU 15 HA -0.91 0.10 0.46 -0.75 4.29 3.18 2v4761 GLU 15 HB2 -0.21 0.04 0.06 -0.04 2.09 1.95 2v4761 GLU 15 HB3 -0.16 -0.04 0.11 -0.04 1.99 1.86 2v4761 GLU 15 HG2 -0.15 0.10 0.14 -0.04 2.34 2.38 2v4761 GLU 15 HG3 -0.26 0.06 0.14 -0.04 2.34 2.24 2v4761 CYS 16 H -0.09 -0.02 -0.74 -0.55 8.50 7.11 2v4761 CYS 16 HA -0.03 -0.08 0.29 -0.75 4.58 4.00 2v4761 CYS 16 HB2 -0.03 -0.00 -0.04 -0.04 2.97 2.85 2v4761 CYS 16 HB3 -0.04 -0.00 -0.13 -0.04 2.97 2.75 2v4761 LYS 17 H -0.02 0.09 0.06 -0.55 8.42 7.99 2v4761 LYS 17 HA -0.02 -0.00 0.31 -0.75 4.32 3.85 2v4761 LYS 17 HB2 -0.03 0.27 -0.16 -0.04 1.87 1.91 2v4761 LYS 17 HB3 -0.02 -0.00 0.23 -0.04 1.79 1.95 2v4761 LYS 17 HG2 -0.01 -0.08 -0.08 -0.04 1.46 1.25 2v4761 LYS 17 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.40 2v4761 LYS 17 HD2 -0.01 0.02 0.05 -0.04 1.69 1.71 2v4761 LYS 17 HD3 -0.01 -0.01 0.06 -0.04 1.68 1.68 2v4761 LYS 17 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 2v4761 LYS 17 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2v4761 ARG 18 H -0.06 -0.12 -0.69 -0.55 8.46 7.03 2v4761 ARG 18 HA -0.04 0.19 0.73 -0.75 4.34 4.46 2v4761 ARG 18 HB2 -0.10 -0.06 -0.08 -0.04 1.90 1.63 2v4761 ARG 18 HB3 -0.05 -0.11 0.15 -0.04 1.80 1.75 2v4761 ARG 18 HG2 -0.06 0.34 -0.42 -0.04 1.67 1.49 2v4761 ARG 18 HG3 -0.06 0.02 -0.03 -0.04 1.67 1.56 2v4761 ARG 18 HD2 -0.02 -0.11 0.02 -0.04 3.22 3.06 2v4761 ARG 18 HD3 -0.03 0.26 0.08 -0.04 3.22 3.50 2v4761 ARG 19 H -0.09 0.27 0.16 -0.55 8.46 8.24 2v4761 ARG 19 HA -0.19 0.14 0.64 -0.75 4.34 4.17 2v4761 ARG 19 HB2 -0.07 -0.08 0.15 -0.04 1.90 1.85 2v4761 ARG 19 HB3 -0.05 0.10 -0.22 -0.04 1.80 1.59 2v4761 ARG 19 HG2 -0.03 -0.05 -0.07 -0.04 1.67 1.48 2v4761 ARG 19 HG3 -0.02 -0.00 -0.13 -0.04 1.67 1.48 2v4761 ARG 19 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.13 2v4761 ARG 19 HD3 -0.00 0.02 -0.07 -0.04 3.22 3.13 2v4761 ASN 20 H -0.27 0.08 0.12 -0.55 8.53 7.92 2v4761 ASN 20 HA -0.16 0.03 0.36 -0.75 4.76 4.23 2v4761 ASN 20 HB2 -0.03 -0.07 -0.12 -0.04 2.88 2.62 2v4761 ASN 20 HB3 -0.04 0.16 0.06 -0.04 2.79 2.93 2v4761 ASN 20 HD21 0.00 0.08 0.06 -0.04 7.03 7.13 2v4761 ASN 20 HD22 0.03 -0.10 0.01 -0.04 7.74 7.64 2v4761 TYR 21 H 0.09 0.22 0.20 -0.55 8.29 8.24 2v4761 TYR 21 HA 0.10 0.37 0.68 -0.75 4.56 4.96 2v4761 TYR 21 HB2 -0.00 -0.03 -0.16 -0.04 3.06 2.82 2v4761 TYR 21 HB3 0.00 -0.09 -0.19 -0.04 2.98 2.66 2v4761 TYR 21 HD2 0.02 -0.02 -0.42 -0.04 7.15 6.69 2v4761 TYR 21 HE2 0.01 -0.05 -0.09 -0.04 6.85 6.68 2v4761 ALA 22 H 0.03 0.10 0.26 -0.55 8.40 8.25 2v4761 ALA 22 HA -0.14 0.21 0.93 -0.75 4.34 4.60 2v4761 ALA 22 HB3 -0.99 -0.01 0.03 -0.04 1.41 0.40 2v4761 THR 23 H -0.05 -0.29 0.24 -0.55 8.28 7.63 2v4761 THR 23 HA -0.06 -0.05 0.81 -0.75 4.39 4.34 2v4761 THR 23 HB -0.05 0.06 0.06 -0.04 4.32 4.35 2v4761 THR 23 HG23 -0.01 -0.04 -0.24 -0.04 1.22 0.88 2v4761 GLU 24 H -0.07 0.13 0.06 -0.55 8.60 8.18 2v4761 GLU 24 HA -0.06 0.24 0.95 -0.75 4.29 4.66 2v4761 GLU 24 HB2 -0.06 -0.09 0.12 -0.04 2.09 2.02 2v4761 GLU 24 HB3 -0.06 0.08 0.16 -0.04 1.99 2.13 2v4761 GLU 24 HG2 -0.15 -0.21 -0.32 -0.04 2.34 1.62 2v4761 GLU 24 HG3 -0.11 0.03 -0.09 -0.04 2.34 2.13 2v4761 LYS 25 H -0.04 0.18 0.11 -0.55 8.42 8.11 2v4761 LYS 25 HA -0.03 -0.10 0.64 -0.75 4.32 4.08 2v4761 LYS 25 HB2 -0.03 0.17 0.18 -0.04 1.87 2.15 2v4761 LYS 25 HB3 -0.02 -0.09 -0.10 -0.04 1.79 1.53 2v4761 LYS 25 HG2 -0.02 0.15 -0.21 -0.04 1.46 1.35 2v4761 LYS 25 HG3 -0.02 0.18 0.01 -0.04 1.46 1.59 2v4761 LYS 25 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.59 2v4761 LYS 25 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 2v4761 LYS 25 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 2v4761 LYS 25 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2v4761 ASN 26 H -0.02 0.39 0.15 -0.55 8.53 8.50 2v4761 ASN 26 HA -0.01 0.21 0.86 -0.75 4.76 5.06 2v4761 ASN 26 HB2 -0.01 -0.01 0.12 -0.04 2.88 2.94 2v4761 ASN 26 HB3 -0.01 -0.07 0.22 -0.04 2.79 2.89 2v4761 ASN 26 HD21 -0.02 -0.01 -0.18 -0.04 7.03 6.78 2v4761 ASN 26 HD22 -0.02 0.18 -0.49 -0.04 7.74 7.38 2v4761 LYS 27 H -0.01 0.04 0.16 -0.55 8.42 8.05 2v4761 LYS 27 HA -0.01 0.22 0.56 -0.75 4.32 4.33 2v4761 LYS 27 HB2 -0.01 0.11 -0.03 -0.04 1.87 1.90 2v4761 LYS 27 HB3 -0.01 -0.09 0.16 -0.04 1.79 1.82 2v4761 LYS 27 HG2 -0.01 -0.02 -0.62 -0.04 1.46 0.77 2v4761 LYS 27 HG3 -0.01 -0.05 -0.08 -0.04 1.46 1.28 2v4761 LYS 27 HD2 -0.01 -0.12 0.06 -0.04 1.69 1.59 2v4761 LYS 27 HD3 -0.01 0.34 0.26 -0.04 1.68 2.23 2v4761 LYS 27 HE2 -0.01 0.07 -0.05 -0.04 2.99 2.96 2v4761 LYS 27 HE3 -0.01 -0.08 -0.03 -0.04 2.99 2.84 2v4761 ARG 28 H -0.01 -0.02 0.09 -0.55 8.46 7.97 2v4761 ARG 28 HA -0.01 -0.06 0.30 -0.75 4.34 3.82 2v4761 ARG 28 HB2 -0.01 0.07 -0.00 -0.04 1.90 1.92 2v4761 ARG 28 HB3 -0.01 -0.14 0.10 -0.04 1.80 1.72 2v4761 ARG 28 HG2 -0.01 0.03 -0.08 -0.04 1.67 1.58 2v4761 ARG 28 HG3 -0.01 -0.04 -0.00 -0.04 1.67 1.58 2v4761 ARG 28 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.21 2v4761 ARG 28 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 2v4761 ASN 29 H -0.01 0.09 0.13 -0.55 8.53 8.20 2v4761 ASN 29 HA -0.00 -0.03 0.33 -0.75 4.76 4.31 2v4761 ASN 29 HB2 -0.00 0.02 0.15 -0.04 2.88 3.01 2v4761 ASN 29 HB3 -0.00 0.03 -0.03 -0.04 2.79 2.74 2v4761 ASN 29 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.00 2v4761 ASN 29 HD22 -0.00 0.02 0.05 -0.04 7.74 7.77 2v4761 THR 30 H -0.00 0.35 -0.30 -0.55 8.28 7.77 2v4761 THR 30 HA -0.00 -0.02 0.39 -0.75 4.39 4.00 2v4761 THR 30 HB -0.00 0.02 -0.00 -0.04 4.32 4.29 2v4761 THR 30 HG23 -0.00 -0.00 -0.13 -0.04 1.22 1.04 2v4761 PRO 31 HA -0.00 -0.04 0.40 -0.51 4.44 4.29 2v4761 PRO 31 HB2 -0.00 -0.02 0.05 -0.04 2.28 2.26 2v4761 PRO 31 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 2v4761 PRO 31 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.03 2v4761 PRO 31 HG3 -0.00 0.01 0.15 -0.04 2.03 2.15 2v4761 PRO 31 HD2 -0.00 -0.02 0.15 -0.04 3.68 3.77 2v4761 PRO 31 HD3 -0.00 0.16 0.33 -0.04 3.65 4.10 2v4761 ASN 32 H -0.00 0.04 -0.12 -0.55 8.53 7.91 2v4761 ASN 32 HA -0.00 0.18 0.86 -0.75 4.76 5.05 2v4761 ASN 32 HB2 -0.00 0.16 0.01 -0.04 2.88 3.01 2v4761 ASN 32 HB3 -0.00 -0.06 -0.00 -0.04 2.79 2.68 2v4761 ASN 32 HD21 -0.01 -0.02 0.05 -0.04 7.03 7.01 2v4761 ASN 32 HD22 -0.01 0.19 0.10 -0.04 7.74 7.99 2v4761 LYS 33 H -0.00 -0.00 0.06 -0.55 8.42 7.92 2v4761 LYS 33 HA 0.00 -0.09 0.39 -0.75 4.32 3.87 2v4761 LYS 33 HB2 0.00 0.36 0.27 -0.04 1.87 2.46 2v4761 LYS 33 HB3 0.00 -0.05 0.07 -0.04 1.79 1.76 2v4761 LYS 33 HG2 -0.00 -0.12 -0.48 -0.04 1.46 0.82 2v4761 LYS 33 HG3 -0.00 0.05 -0.14 -0.04 1.46 1.33 2v4761 LYS 33 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 2v4761 LYS 33 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 2v4761 LYS 33 HE2 -0.00 -0.06 0.12 -0.04 2.99 3.01 2v4761 LYS 33 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.92 2v4761 LEU 34 H 0.00 0.06 0.12 -0.55 8.37 8.01 2v4761 LEU 34 HA 0.01 -0.01 0.30 -0.75 4.35 3.89 2v4761 LEU 34 HB2 0.01 0.20 -0.21 -0.04 1.64 1.59 2v4761 LEU 34 HB3 0.01 0.02 0.21 -0.04 1.64 1.84 2v4761 LEU 34 HG 0.01 -0.06 -0.03 -0.04 1.64 1.51 2v4761 LEU 34 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2v4761 LEU 34 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2v4761 GLU 35 H 0.01 -0.07 -0.17 -0.55 8.60 7.82 2v4761 GLU 35 HA 0.01 0.20 0.55 -0.75 4.29 4.30 2v4761 GLU 35 HB2 0.00 0.08 -0.06 -0.04 2.09 2.07 2v4761 GLU 35 HB3 0.00 -0.17 0.04 -0.04 1.99 1.83 2v4761 GLU 35 HG2 -0.01 -0.06 -0.12 -0.04 2.34 2.12 2v4761 GLU 35 HG3 0.01 -0.02 -0.26 -0.04 2.34 2.03 2v4761 LEU 36 H 0.02 0.27 0.08 -0.55 8.37 8.19 2v4761 LEU 36 HA 0.04 0.17 0.74 -0.75 4.35 4.55 2v4761 LEU 36 HB2 0.04 0.19 -0.02 -0.04 1.64 1.82 2v4761 LEU 36 HB3 0.03 -0.12 -0.23 -0.04 1.64 1.29 2v4761 LEU 36 HG 0.03 -0.01 0.13 -0.04 1.64 1.75 2v4761 LEU 36 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 2v4761 LEU 36 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.76 2v4761 ARG 37 H 0.05 0.29 0.14 -0.55 8.46 8.39 2v4761 ARG 37 HA 0.05 0.06 0.85 -0.75 4.34 4.55 2v4761 ARG 37 HB2 0.01 -0.09 -0.09 -0.04 1.90 1.69 2v4761 ARG 37 HB3 0.03 0.09 -0.06 -0.04 1.80 1.81 2v4761 ARG 37 HG2 0.02 -0.03 0.00 -0.04 1.67 1.63 2v4761 ARG 37 HG3 0.03 -0.01 0.15 -0.04 1.67 1.80 2v4761 ARG 37 HD2 0.01 -0.11 -0.25 -0.04 3.22 2.84 2v4761 ARG 37 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 2v4761 LYS 38 H 0.08 0.02 0.13 -0.55 8.42 8.10 2v4761 LYS 38 HA 0.19 0.33 0.51 -0.75 4.32 4.60 2v4761 LYS 38 HB2 0.12 -0.08 0.06 -0.04 1.87 1.93 2v4761 LYS 38 HB3 0.14 -0.06 -0.01 -0.04 1.79 1.82 2v4761 LYS 38 HG2 0.41 0.09 -0.12 -0.04 1.46 1.80 2v4761 LYS 38 HG3 0.25 0.00 -0.26 -0.04 1.46 1.41 2v4761 LYS 38 HD2 0.11 -0.05 -0.10 -0.04 1.69 1.61 2v4761 LYS 38 HD3 0.20 0.00 -0.18 -0.04 1.68 1.67 2v4761 LYS 38 HE2 0.12 -0.01 -0.07 -0.04 2.99 2.99 2v4761 LYS 38 HE3 0.09 -0.02 -0.03 -0.04 2.99 2.98 2v4761 TYR 39 H 0.16 0.71 0.31 -0.55 8.29 8.92 2v4761 TYR 39 HA -0.03 0.03 0.59 -0.75 4.56 4.38 2v4761 TYR 39 HB2 -0.34 0.09 -0.36 -0.04 3.06 2.40 2v4761 TYR 39 HB3 -1.17 0.02 -0.16 -0.04 2.98 1.62 2v4761 TYR 39 HD2 -0.27 0.02 -0.09 -0.04 7.15 6.77 2v4761 TYR 39 HE2 -0.07 0.01 -0.04 -0.04 6.85 6.70 2v4761 CYS 40 H -1.01 0.15 0.13 -0.55 8.50 7.22 2v4761 CYS 40 HA -0.39 0.30 1.10 -0.75 4.58 4.84 2v4761 CYS 40 HB2 0.33 -0.04 -0.02 -0.04 2.97 3.19 2v4761 CYS 40 HB3 -0.20 -0.04 0.15 -0.04 2.97 2.84 2v4761 PRO 41 HA 0.06 0.16 0.55 -0.51 4.44 4.69 2v4761 PRO 41 HB2 0.10 -0.30 0.21 -0.04 2.28 2.25 2v4761 PRO 41 HB3 0.12 0.09 0.07 -0.04 2.02 2.25 2v4761 PRO 41 HG2 0.07 0.06 -0.20 -0.04 2.03 1.92 2v4761 PRO 41 HG3 0.00 0.16 0.06 -0.04 2.03 2.21 2v4761 PRO 41 HD2 -0.11 0.04 0.18 -0.04 3.68 3.74 2v4761 PRO 41 HD3 -0.06 0.29 0.11 -0.04 3.65 3.95 2v4761 TRP 42 H 0.25 0.12 0.13 -0.55 7.97 7.92 2v4761 TRP 42 HA -0.02 0.20 0.71 -0.75 4.62 4.76 2v4761 TRP 42 HB2 -0.01 -0.00 0.03 -0.04 3.23 3.21 2v4761 TRP 42 HB3 -0.01 -0.01 -0.02 -0.04 3.23 3.15 2v4761 TRP 42 HD1 -0.00 -0.02 0.01 -0.04 7.22 7.17 2v4761 TRP 42 HE1 -0.00 -0.01 0.01 -0.04 10.20 10.16 2v4761 TRP 42 HE3 -0.02 0.16 0.14 -0.04 7.59 7.83 2v4761 TRP 42 HZ2 -0.00 -0.02 0.01 -0.04 7.44 7.39 2v4761 TRP 42 HZ3 -0.01 0.00 0.01 -0.04 7.13 7.09 2v4761 TRP 42 HH2 -0.01 -0.01 0.01 -0.04 7.19 7.14 2v4761 CYS 43 H 0.15 0.04 -0.07 -0.55 8.50 8.06 2v4761 CYS 43 HA 0.00 0.10 0.76 -0.75 4.58 4.68 2v4761 CYS 43 HB2 0.05 -0.11 0.09 -0.04 2.97 2.96 2v4761 CYS 43 HB3 0.02 0.12 0.14 -0.04 2.97 3.21 2v4761 ARG 44 H -0.04 0.13 0.04 -0.55 8.46 8.04 2v4761 ARG 44 HA -0.02 -0.10 0.35 -0.75 4.34 3.82 2v4761 ARG 44 HB2 -0.01 -0.06 -0.11 -0.04 1.90 1.68 2v4761 ARG 44 HB3 0.01 0.14 0.05 -0.04 1.80 1.96 2v4761 ARG 44 HG2 -0.02 -0.00 0.01 -0.04 1.67 1.62 2v4761 ARG 44 HG3 -0.02 0.00 0.04 -0.04 1.67 1.65 2v4761 ARG 44 HD2 -0.06 -0.02 0.12 -0.04 3.22 3.21 2v4761 ARG 44 HD3 -0.04 -0.01 0.04 -0.04 3.22 3.16 2v4761 LYS 45 H 0.04 -0.02 -0.03 -0.55 8.42 7.86 2v4761 LYS 45 HA 0.17 0.06 0.21 -0.75 4.32 4.01 2v4761 LYS 45 HB2 0.05 -0.01 -0.01 -0.04 1.87 1.86 2v4761 LYS 45 HB3 0.09 -0.05 0.07 -0.04 1.79 1.85 2v4761 LYS 45 HG2 0.05 -0.06 0.04 -0.04 1.46 1.45 2v4761 LYS 45 HG3 0.06 -0.00 0.01 -0.04 1.46 1.50 2v4761 LYS 45 HD2 0.15 -0.02 0.01 -0.04 1.69 1.79 2v4761 LYS 45 HD3 0.17 0.05 -0.11 -0.04 1.68 1.75 2v4761 LYS 45 HE2 0.22 -0.04 -0.03 -0.04 2.99 3.10 2v4761 LYS 45 HE3 0.18 -0.04 -0.01 -0.04 2.99 3.08 2v4761 HIS 46 H 0.48 0.06 0.14 -0.55 8.41 8.54 2v4761 HIS 46 HA 0.02 0.24 0.72 -0.75 4.63 4.85 2v4761 HIS 46 HB2 0.03 -0.04 -2.85 -0.04 3.26 0.37 2v4761 HIS 46 HB3 0.04 0.13 -0.70 -0.04 3.20 2.63 2v4761 HIS 46 HD2 0.06 -0.10 -0.91 -0.04 6.97 5.99 2v4761 HIS 46 HE1 -0.03 -0.14 -0.19 -0.04 7.75 7.35 2v4761 THR 47 HA 0.06 -0.05 0.29 -0.75 4.39 3.94 2v4761 THR 47 HB -0.32 -0.04 0.05 -0.04 4.32 3.98 2v4761 THR 47 HG23 -0.08 -0.05 0.00 -0.04 1.22 1.05 2v4761 VAL 48 H 0.06 0.10 0.06 -0.55 8.24 7.92 2v4761 VAL 48 HA 0.15 -0.01 0.14 -0.75 4.13 3.66 2v4761 VAL 48 HB 0.07 0.04 -0.12 -0.04 2.12 2.07 2v4761 VAL 48 HG13 0.07 -0.02 -0.02 -0.04 0.97 0.96 2v4761 VAL 48 HG23 0.03 0.00 -0.07 -0.04 0.95 0.88 2v4761 HIS 49 H -0.03 -0.06 -0.45 -0.55 8.41 7.33 2v4761 HIS 49 HA 0.02 0.27 0.36 -0.75 4.63 4.53 2v4761 HIS 49 HB2 0.02 0.33 -0.29 -0.04 3.26 3.28 2v4761 HIS 49 HB3 0.02 -0.20 -0.08 -0.04 3.20 2.90 2v4761 HIS 49 HD2 0.05 0.04 -0.58 -0.04 6.97 6.44 2v4761 HIS 49 HE1 -0.07 0.21 -0.18 -0.04 7.75 7.67 2v4761 ARG 50 H 0.12 0.05 0.27 -0.55 8.46 8.36 2v4761 ARG 50 HA 0.05 0.35 0.92 -0.75 4.34 4.91 2v4761 ARG 50 HB2 0.05 -0.05 0.01 -0.04 1.90 1.86 2v4761 ARG 50 HB3 0.03 -0.15 0.16 -0.04 1.80 1.80 2v4761 ARG 50 HG2 0.02 -0.04 -0.43 -0.04 1.67 1.19 2v4761 ARG 50 HG3 0.02 -0.06 -0.10 -0.04 1.67 1.49 2v4761 ARG 50 HD2 0.02 -0.08 -0.07 -0.04 3.22 3.05 2v4761 ARG 50 HD3 0.03 0.41 -0.13 -0.04 3.22 3.49 2v4761 GLU 51 H 0.03 0.04 0.13 -0.55 8.60 8.26 2v4761 GLU 51 HA 0.01 0.10 0.57 -0.75 4.29 4.21 2v4761 GLU 51 HB2 -0.01 0.05 0.09 -0.04 2.09 2.19 2v4761 GLU 51 HB3 0.00 0.01 0.14 -0.04 1.99 2.11 2v4761 GLU 51 HG2 0.00 -0.76 0.25 -0.04 2.34 1.79 2v4761 GLU 51 HG3 0.00 0.01 0.13 -0.04 2.34 2.44 2v4761 VAL 52 H -0.00 -0.01 0.07 -0.55 8.24 7.75 2v4761 VAL 52 HA -0.01 -0.08 0.21 -0.75 4.13 3.50 2v4761 VAL 52 HB -0.05 0.41 0.43 -0.04 2.12 2.87 2v4761 VAL 52 HG13 -0.05 -0.03 0.05 -0.04 0.97 0.90 2v4761 VAL 52 HG23 0.07 -0.09 -0.33 -0.04 0.95 0.56