============================================================================= 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 -15.952 252.728 -66.471 -99.200 -91.000 TYR 31 0.840 -28.761 258.389 -62.086 -99.200 -91.000 TRP 34 1.040 -24.228 261.746 -67.471 -99.200 -91.000 TRP6 34 1.020 -22.405 260.252 -67.580 -99.200 -91.000 HIS 38 0.900 -33.705 260.093 -67.971 -99.200 -91.000 HIS 41 0.900 -25.837 255.922 -66.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i8i61 LEU 9 HA -0.01 -0.08 0.17 -0.75 4.35 3.68 3i8i61 LEU 9 HB2 -0.01 -0.01 -0.06 -0.04 1.64 1.52 3i8i61 LEU 9 HB3 -0.01 -0.12 -0.12 -0.04 1.64 1.35 3i8i61 LEU 9 HG -0.01 0.00 -0.05 -0.04 1.64 1.55 3i8i61 LEU 9 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 3i8i61 LEU 9 HD23 -0.01 -0.04 -0.25 -0.04 0.89 0.55 3i8i61 LEU 10 H -0.01 0.10 0.06 -0.55 8.37 7.98 3i8i61 LEU 10 HA -0.01 0.13 0.71 -0.75 4.35 4.42 3i8i61 LEU 10 HB2 -0.00 -0.04 0.20 -0.04 1.64 1.76 3i8i61 LEU 10 HB3 -0.00 -0.00 0.06 -0.04 1.64 1.65 3i8i61 LEU 10 HG -0.00 0.03 0.04 -0.04 1.64 1.67 3i8i61 LEU 10 HD13 -0.00 0.02 -0.06 -0.04 0.93 0.84 3i8i61 LEU 10 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.86 3i8i61 LEU 11 H -0.01 0.15 0.18 -0.55 8.37 8.13 3i8i61 LEU 11 HA -0.02 0.31 1.01 -0.75 4.35 4.89 3i8i61 LEU 11 HB2 -0.02 -0.16 0.01 -0.04 1.64 1.43 3i8i61 LEU 11 HB3 -0.03 0.01 -0.13 -0.04 1.64 1.45 3i8i61 LEU 11 HG -0.03 -0.01 -0.05 -0.04 1.64 1.51 3i8i61 LEU 11 HD13 -0.03 0.09 0.00 -0.04 0.93 0.95 3i8i61 LEU 11 HD23 -0.02 -0.04 -0.25 -0.04 0.89 0.55 3i8i61 GLU 12 H -0.05 0.37 0.16 -0.55 8.60 8.54 3i8i61 GLU 12 HA -0.00 -0.07 0.81 -0.75 4.29 4.27 3i8i61 GLU 12 HB2 0.02 0.08 -0.18 -0.04 2.09 1.96 3i8i61 GLU 12 HB3 0.04 0.02 -0.03 -0.04 1.99 1.97 3i8i61 GLU 12 HG2 -0.06 0.00 -0.03 -0.04 2.34 2.22 3i8i61 GLU 12 HG3 0.02 0.02 -0.09 -0.04 2.34 2.25 3i8i61 CYS 13 H 0.04 0.40 -0.65 -0.55 8.50 7.74 3i8i61 CYS 13 HA -0.02 0.32 0.53 -0.75 4.58 4.65 3i8i61 CYS 13 HB2 0.13 0.37 0.09 -0.04 2.97 3.51 3i8i61 CYS 13 HB3 0.13 -0.23 -0.00 -0.04 2.97 2.83 3i8i61 THR 14 H -0.04 0.22 0.20 -0.55 8.28 8.12 3i8i61 THR 14 HA -0.02 -0.24 0.58 -0.75 4.39 3.96 3i8i61 THR 14 HB -0.08 0.14 -0.08 -0.04 4.32 4.26 3i8i61 THR 14 HG23 -0.11 0.14 -0.11 -0.04 1.22 1.10 3i8i61 GLU 15 H -0.44 0.06 0.09 -0.55 8.60 7.77 3i8i61 GLU 15 HA -0.34 -0.06 0.44 -0.75 4.29 3.56 3i8i61 GLU 15 HB2 -0.63 0.04 0.12 -0.04 2.09 1.57 3i8i61 GLU 15 HB3 -0.26 0.11 0.19 -0.04 1.99 1.99 3i8i61 GLU 15 HG2 -0.11 -0.73 0.29 -0.04 2.34 1.75 3i8i61 GLU 15 HG3 -0.09 -0.02 0.09 -0.04 2.34 2.28 3i8i61 CYS 16 H -0.10 0.05 0.22 -0.55 8.50 8.12 3i8i61 CYS 16 HA -0.03 0.28 0.93 -0.75 4.58 5.00 3i8i61 CYS 16 HB2 -0.02 -0.02 0.02 -0.04 2.97 2.91 3i8i61 CYS 16 HB3 -0.03 -0.01 0.06 -0.04 2.97 2.95 3i8i61 LYS 17 H -0.07 0.05 0.20 -0.55 8.42 8.05 3i8i61 LYS 17 HA -0.01 0.07 0.28 -0.75 4.32 3.91 3i8i61 LYS 17 HB2 -0.00 0.04 0.25 -0.04 1.87 2.11 3i8i61 LYS 17 HB3 -0.01 0.25 -0.34 -0.04 1.79 1.64 3i8i61 LYS 17 HG2 -0.02 -0.01 -0.17 -0.04 1.46 1.21 3i8i61 LYS 17 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.34 3i8i61 LYS 17 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.63 3i8i61 LYS 17 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.65 3i8i61 LYS 17 HE2 -0.00 0.07 0.05 -0.04 2.99 3.07 3i8i61 LYS 17 HE3 -0.00 0.04 0.02 -0.04 2.99 3.00 3i8i61 ARG 18 H -0.01 0.27 0.13 -0.55 8.46 8.30 3i8i61 ARG 18 HA -0.01 0.07 0.34 -0.75 4.34 3.99 3i8i61 ARG 18 HB2 -0.04 0.15 -0.04 -0.04 1.90 1.94 3i8i61 ARG 18 HB3 -0.01 0.06 0.15 -0.04 1.80 1.96 3i8i61 ARG 18 HG2 -0.01 -0.05 -0.02 -0.04 1.67 1.55 3i8i61 ARG 18 HG3 -0.01 0.03 -0.02 -0.04 1.67 1.62 3i8i61 ARG 18 HD2 0.00 -0.00 0.11 -0.04 3.22 3.29 3i8i61 ARG 18 HD3 0.00 0.00 0.04 -0.04 3.22 3.23 3i8i61 ARG 19 H -0.01 -0.37 -0.97 -0.55 8.46 6.56 3i8i61 ARG 19 HA 0.02 -0.14 0.13 -0.75 4.34 3.60 3i8i61 ARG 19 HB2 -0.01 -0.06 -0.12 -0.04 1.90 1.67 3i8i61 ARG 19 HB3 -0.08 0.13 -0.14 -0.04 1.80 1.67 3i8i61 ARG 19 HG2 0.03 0.05 -0.08 -0.04 1.67 1.64 3i8i61 ARG 19 HG3 -0.10 0.02 -0.11 -0.04 1.67 1.44 3i8i61 ARG 19 HD2 0.08 -0.13 -0.10 -0.04 3.22 3.03 3i8i61 ARG 19 HD3 0.09 0.05 -0.08 -0.04 3.22 3.24 3i8i61 ASN 20 H 0.07 -0.01 -0.07 -0.55 8.53 7.98 3i8i61 ASN 20 HA 0.01 0.24 0.70 -0.75 4.76 4.95 3i8i61 ASN 20 HB2 0.58 0.10 -0.07 -0.04 2.88 3.45 3i8i61 ASN 20 HB3 0.35 0.20 -0.21 -0.04 2.79 3.09 3i8i61 ASN 20 HD21 -0.18 -0.45 0.06 -0.04 7.03 6.42 3i8i61 ASN 20 HD22 -0.01 0.08 -0.34 -0.04 7.74 7.42 3i8i61 TYR 21 H 0.35 -0.10 0.09 -0.55 8.29 8.08 3i8i61 TYR 21 HA 0.05 0.40 0.61 -0.75 4.56 4.86 3i8i61 TYR 21 HB2 0.04 0.19 0.60 -0.04 3.06 3.85 3i8i61 TYR 21 HB3 0.03 -0.04 0.11 -0.04 2.98 3.04 3i8i61 TYR 21 HD2 0.01 -0.13 -0.12 -0.04 7.15 6.88 3i8i61 TYR 21 HE2 -0.00 -0.03 -0.07 -0.04 6.85 6.71 3i8i61 ALA 22 H 0.29 -0.00 -0.33 -0.55 8.40 7.81 3i8i61 ALA 22 HA 0.20 0.16 0.63 -0.75 4.34 4.58 3i8i61 ALA 22 HB3 0.85 -0.01 0.05 -0.04 1.41 2.25 3i8i61 THR 23 H 0.06 0.32 0.13 -0.55 8.28 8.25 3i8i61 THR 23 HA 0.02 -0.21 0.46 -0.75 4.39 3.90 3i8i61 THR 23 HB -0.00 0.15 0.10 -0.04 4.32 4.53 3i8i61 THR 23 HG23 0.03 0.02 0.06 -0.04 1.22 1.30 3i8i61 GLU 24 H -0.01 0.69 0.34 -0.55 8.60 9.07 3i8i61 GLU 24 HA -0.04 0.11 0.63 -0.75 4.29 4.24 3i8i61 GLU 24 HB2 -0.05 -0.07 -0.20 -0.04 2.09 1.73 3i8i61 GLU 24 HB3 -0.04 -0.47 0.13 -0.04 1.99 1.58 3i8i61 GLU 24 HG2 -0.15 0.17 0.02 -0.04 2.34 2.33 3i8i61 GLU 24 HG3 -0.13 -0.05 -0.07 -0.04 2.34 2.06 3i8i61 LYS 25 H -0.02 0.11 -0.01 -0.55 8.42 7.95 3i8i61 LYS 25 HA -0.01 -0.06 0.69 -0.75 4.32 4.18 3i8i61 LYS 25 HB2 -0.01 0.18 0.11 -0.04 1.87 2.11 3i8i61 LYS 25 HB3 -0.01 -0.11 -0.11 -0.04 1.79 1.52 3i8i61 LYS 25 HG2 -0.01 0.05 -0.24 -0.04 1.46 1.23 3i8i61 LYS 25 HG3 -0.01 0.09 0.03 -0.04 1.46 1.53 3i8i61 LYS 25 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 3i8i61 LYS 25 HD3 -0.00 -0.07 -0.03 -0.04 1.68 1.53 3i8i61 LYS 25 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.90 3i8i61 LYS 25 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.96 3i8i61 ASN 26 H -0.01 0.18 0.23 -0.55 8.53 8.38 3i8i61 ASN 26 HA -0.01 0.09 0.72 -0.75 4.76 4.80 3i8i61 ASN 26 HB2 -0.01 -0.04 0.05 -0.04 2.88 2.84 3i8i61 ASN 26 HB3 -0.01 0.10 0.06 -0.04 2.79 2.90 3i8i61 ASN 26 HD21 -0.01 0.06 -0.00 -0.04 7.03 7.04 3i8i61 ASN 26 HD22 -0.01 0.11 -0.04 -0.04 7.74 7.76 3i8i61 LYS 27 H -0.00 -0.03 0.13 -0.55 8.42 7.96 3i8i61 LYS 27 HA -0.00 0.25 0.45 -0.75 4.32 4.26 3i8i61 LYS 27 HB2 -0.00 -0.06 -0.30 -0.04 1.87 1.47 3i8i61 LYS 27 HB3 -0.00 -0.06 0.18 -0.04 1.79 1.87 3i8i61 LYS 27 HG2 -0.00 -0.06 0.09 -0.04 1.46 1.45 3i8i61 LYS 27 HG3 -0.00 0.39 0.14 -0.04 1.46 1.94 3i8i61 LYS 27 HD2 0.00 -0.07 -0.02 -0.04 1.69 1.56 3i8i61 LYS 27 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 3i8i61 LYS 27 HE2 0.00 -0.06 -0.07 -0.04 2.99 2.82 3i8i61 LYS 27 HE3 -0.00 0.15 -0.26 -0.04 2.99 2.84 3i8i61 ARG 28 H -0.00 0.12 0.11 -0.55 8.46 8.14 3i8i61 ARG 28 HA -0.00 0.28 0.85 -0.75 4.34 4.71 3i8i61 ARG 28 HB2 -0.00 -0.09 -0.33 -0.04 1.90 1.44 3i8i61 ARG 28 HB3 -0.00 -0.05 -0.15 -0.04 1.80 1.55 3i8i61 ARG 28 HG2 0.00 -0.22 -0.80 -0.04 1.67 0.62 3i8i61 ARG 28 HG3 0.00 0.06 -0.15 -0.04 1.67 1.53 3i8i61 ARG 28 HD2 0.00 0.06 0.17 -0.04 3.22 3.41 3i8i61 ARG 28 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 3i8i61 ASN 29 H -0.00 0.22 0.14 -0.55 8.53 8.34 3i8i61 ASN 29 HA -0.00 0.13 0.70 -0.75 4.76 4.84 3i8i61 ASN 29 HB2 -0.00 0.00 0.19 -0.04 2.88 3.03 3i8i61 ASN 29 HB3 -0.00 0.01 0.09 -0.04 2.79 2.84 3i8i61 ASN 29 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 3i8i61 ASN 29 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 3i8i61 THR 30 H -0.00 -0.20 -0.34 -0.55 8.28 7.19 3i8i61 THR 30 HA -0.00 -0.03 0.28 -0.75 4.39 3.89 3i8i61 THR 30 HB -0.00 0.24 0.30 -0.04 4.32 4.81 3i8i61 THR 30 HG23 0.00 -0.04 -0.06 -0.04 1.22 1.09 3i8i61 PRO 31 HA 0.00 0.02 0.27 -0.51 4.44 4.22 3i8i61 PRO 31 HB2 -0.00 -0.01 -0.01 -0.04 2.28 2.22 3i8i61 PRO 31 HB3 -0.00 -0.03 0.12 -0.04 2.02 2.07 3i8i61 PRO 31 HG2 0.00 0.06 0.08 -0.04 2.03 2.14 3i8i61 PRO 31 HG3 0.00 0.04 0.11 -0.04 2.03 2.15 3i8i61 PRO 31 HD2 0.00 0.08 0.04 -0.04 3.68 3.76 3i8i61 PRO 31 HD3 0.00 0.19 0.45 -0.04 3.65 4.25 3i8i61 ASN 32 H -0.00 0.09 0.14 -0.55 8.53 8.21 3i8i61 ASN 32 HA -0.01 0.10 0.35 -0.75 4.76 4.45 3i8i61 ASN 32 HB2 -0.00 -0.01 0.09 -0.04 2.88 2.91 3i8i61 ASN 32 HB3 -0.00 0.33 0.33 -0.04 2.79 3.40 3i8i61 ASN 32 HD21 -0.00 -0.06 -0.13 -0.04 7.03 6.80 3i8i61 ASN 32 HD22 -0.00 0.34 -0.35 -0.04 7.74 7.69 3i8i61 LYS 33 H -0.00 -0.03 0.08 -0.55 8.42 7.91 3i8i61 LYS 33 HA -0.00 0.14 0.32 -0.75 4.32 4.03 3i8i61 LYS 33 HB2 0.00 -0.02 0.12 -0.04 1.87 1.93 3i8i61 LYS 33 HB3 0.00 0.02 -0.03 -0.04 1.79 1.74 3i8i61 LYS 33 HG2 0.00 0.05 0.03 -0.04 1.46 1.51 3i8i61 LYS 33 HG3 0.00 -0.10 0.12 -0.04 1.46 1.44 3i8i61 LYS 33 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 3i8i61 LYS 33 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 3i8i61 LYS 33 HE2 0.00 -0.09 -0.01 -0.04 2.99 2.85 3i8i61 LYS 33 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 3i8i61 LEU 34 H -0.00 0.13 0.09 -0.55 8.37 8.05 3i8i61 LEU 34 HA -0.01 0.17 0.40 -0.75 4.35 4.15 3i8i61 LEU 34 HB2 -0.00 0.04 0.17 -0.04 1.64 1.80 3i8i61 LEU 34 HB3 -0.00 0.03 0.13 -0.04 1.64 1.75 3i8i61 LEU 34 HG -0.00 0.03 0.05 -0.04 1.64 1.68 3i8i61 LEU 34 HD13 0.00 -0.03 0.08 -0.04 0.93 0.94 3i8i61 LEU 34 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.81 3i8i61 GLU 35 H -0.01 1.33 -0.09 -0.55 8.60 9.29 3i8i61 GLU 35 HA 0.00 -0.09 0.22 -0.75 4.29 3.67 3i8i61 GLU 35 HB2 -0.01 -0.02 0.14 -0.04 2.09 2.16 3i8i61 GLU 35 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 3i8i61 GLU 35 HG2 -0.01 -0.26 -0.00 -0.04 2.34 2.03 3i8i61 GLU 35 HG3 -0.01 0.31 0.10 -0.04 2.34 2.70 3i8i61 LEU 36 H 0.01 0.10 0.12 -0.55 8.37 8.05 3i8i61 LEU 36 HA 0.02 0.08 0.93 -0.75 4.35 4.62 3i8i61 LEU 36 HB2 0.01 -0.08 0.17 -0.04 1.64 1.70 3i8i61 LEU 36 HB3 0.01 0.22 0.08 -0.04 1.64 1.91 3i8i61 LEU 36 HG 0.03 0.17 -0.12 -0.04 1.64 1.68 3i8i61 LEU 36 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 3i8i61 LEU 36 HD23 0.02 -0.03 -0.28 -0.04 0.89 0.56 3i8i61 ARG 37 H 0.05 0.60 0.31 -0.55 8.46 8.87 3i8i61 ARG 37 HA 0.05 0.08 0.65 -0.75 4.34 4.37 3i8i61 ARG 37 HB2 0.05 -0.06 -0.22 -0.04 1.90 1.62 3i8i61 ARG 37 HB3 0.14 0.02 -0.13 -0.04 1.80 1.79 3i8i61 ARG 37 HG2 0.10 -0.01 -0.03 -0.04 1.67 1.68 3i8i61 ARG 37 HG3 0.09 -0.04 0.08 -0.04 1.67 1.77 3i8i61 ARG 37 HD2 0.04 0.02 -0.02 -0.04 3.22 3.21 3i8i61 ARG 37 HD3 0.04 -0.03 0.04 -0.04 3.22 3.22 3i8i61 LYS 38 H 0.07 0.11 0.13 -0.55 8.42 8.18 3i8i61 LYS 38 HA 0.06 0.28 1.15 -0.75 4.32 5.06 3i8i61 LYS 38 HB2 0.03 0.18 0.22 -0.04 1.87 2.25 3i8i61 LYS 38 HB3 0.03 -0.09 0.13 -0.04 1.79 1.82 3i8i61 LYS 38 HG2 0.03 -0.06 0.11 -0.04 1.46 1.49 3i8i61 LYS 38 HG3 -0.00 -0.04 0.19 -0.04 1.46 1.56 3i8i61 LYS 38 HD2 0.03 0.21 -0.07 -0.04 1.69 1.82 3i8i61 LYS 38 HD3 0.04 -0.03 0.03 -0.04 1.68 1.68 3i8i61 LYS 38 HE2 0.06 -0.04 0.00 -0.04 2.99 2.98 3i8i61 LYS 38 HE3 0.20 -0.06 -0.05 -0.04 2.99 3.04 3i8i61 TYR 39 H 0.03 0.79 0.12 -0.55 8.29 8.68 3i8i61 TYR 39 HA -0.26 0.24 0.86 -0.75 4.56 4.64 3i8i61 TYR 39 HB2 -0.34 0.14 -0.02 -0.04 3.06 2.79 3i8i61 TYR 39 HB3 -1.03 -0.10 -0.07 -0.04 2.98 1.74 3i8i61 TYR 39 HD2 -0.05 -0.01 -0.13 -0.04 7.15 6.92 3i8i61 TYR 39 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 3i8i61 CYS 40 H -0.46 0.23 0.09 -0.55 8.50 7.81 3i8i61 CYS 40 HA -0.51 0.08 1.02 -0.75 4.58 4.41 3i8i61 CYS 40 HB2 -0.87 0.07 0.06 -0.04 2.97 2.19 3i8i61 CYS 40 HB3 -0.35 0.06 0.14 -0.04 2.97 2.78 3i8i61 PRO 41 HA -1.03 0.06 0.45 -0.51 4.44 3.41 3i8i61 PRO 41 HB2 -0.24 0.11 -0.14 -0.04 2.28 1.98 3i8i61 PRO 41 HB3 -0.18 -0.04 -0.02 -0.04 2.02 1.74 3i8i61 PRO 41 HG2 -0.11 -0.36 0.00 -0.04 2.03 1.52 3i8i61 PRO 41 HG3 -0.08 0.24 -0.28 -0.04 2.03 1.86 3i8i61 PRO 41 HD2 -0.17 0.10 0.12 -0.04 3.68 3.69 3i8i61 PRO 41 HD3 -0.14 0.07 0.02 -0.04 3.65 3.55 3i8i61 TRP 42 H -1.94 0.19 0.13 -0.55 7.97 5.81 3i8i61 TRP 42 HA 0.04 0.06 0.50 -0.75 4.62 4.47 3i8i61 TRP 42 HB2 0.04 0.05 0.21 -0.04 3.23 3.49 3i8i61 TRP 42 HB3 0.04 0.05 0.08 -0.04 3.23 3.35 3i8i61 TRP 42 HD1 0.06 -0.00 0.01 -0.04 7.22 7.25 3i8i61 TRP 42 HE1 0.16 -0.01 0.06 -0.04 10.20 10.37 3i8i61 TRP 42 HE3 0.05 0.07 0.06 -0.04 7.59 7.73 3i8i61 TRP 42 HZ2 0.27 -0.01 -0.01 -0.04 7.44 7.65 3i8i61 TRP 42 HZ3 0.03 0.05 -0.06 -0.04 7.13 7.11 3i8i61 TRP 42 HH2 0.06 -0.17 -0.16 -0.04 7.19 6.88 3i8i61 CYS 43 H 0.06 -0.15 0.23 -0.55 8.50 8.09 3i8i61 CYS 43 HA 0.08 0.05 0.24 -0.75 4.58 4.20 3i8i61 CYS 43 HB2 0.05 -0.01 0.21 -0.04 2.97 3.17 3i8i61 CYS 43 HB3 0.12 0.22 0.48 -0.04 2.97 3.75 3i8i61 ARG 44 H 0.02 -0.14 0.10 -0.55 8.46 7.89 3i8i61 ARG 44 HA 0.01 0.07 0.40 -0.75 4.34 4.07 3i8i61 ARG 44 HB2 -0.01 0.10 0.02 -0.04 1.90 1.97 3i8i61 ARG 44 HB3 -0.00 0.10 0.24 -0.04 1.80 2.09 3i8i61 ARG 44 HG2 -0.06 -0.16 -0.37 -0.04 1.67 1.04 3i8i61 ARG 44 HG3 -0.04 0.02 -0.11 -0.04 1.67 1.49 3i8i61 ARG 44 HD2 -0.01 0.05 -0.03 -0.04 3.22 3.18 3i8i61 ARG 44 HD3 -0.02 0.11 -0.39 -0.04 3.22 2.88 3i8i61 LYS 45 H -0.04 0.09 0.11 -0.55 8.42 8.03 3i8i61 LYS 45 HA -0.01 -0.03 0.38 -0.75 4.32 3.90 3i8i61 LYS 45 HB2 0.04 0.23 0.53 -0.04 1.87 2.63 3i8i61 LYS 45 HB3 0.12 -0.03 0.08 -0.04 1.79 1.91 3i8i61 LYS 45 HG2 0.05 -0.05 -0.38 -0.04 1.46 1.03 3i8i61 LYS 45 HG3 0.06 -0.00 0.05 -0.04 1.46 1.53 3i8i61 LYS 45 HD2 0.12 0.01 -0.01 -0.04 1.69 1.77 3i8i61 LYS 45 HD3 0.06 -0.10 -0.05 -0.04 1.68 1.55 3i8i61 LYS 45 HE2 0.14 0.00 -0.10 -0.04 2.99 2.99 3i8i61 LYS 45 HE3 0.11 -0.13 -0.10 -0.04 2.99 2.84 3i8i61 HIS 46 H -0.04 -0.01 0.15 -0.55 8.41 7.97 3i8i61 HIS 46 HA -0.10 0.03 0.57 -0.75 4.63 4.37 3i8i61 HIS 46 HB2 -0.05 0.01 -0.11 -0.04 3.26 3.08 3i8i61 HIS 46 HB3 -0.05 0.08 0.01 -0.04 3.20 3.20 3i8i61 HIS 46 HD2 -0.09 0.07 -0.08 -0.04 6.97 6.83 3i8i61 HIS 46 HE1 -0.09 -0.00 -0.01 -0.04 7.75 7.60 3i8i61 THR 47 H -0.13 0.44 0.15 -0.55 8.28 8.19 3i8i61 THR 47 HA 0.01 0.25 0.88 -0.75 4.39 4.77 3i8i61 THR 47 HB 0.04 -0.17 0.11 -0.04 4.32 4.25 3i8i61 THR 47 HG23 0.00 0.00 0.02 -0.04 1.22 1.21 3i8i61 VAL 48 H 0.12 -0.08 0.06 -0.55 8.24 7.79 3i8i61 VAL 48 HA 0.05 0.22 1.08 -0.75 4.13 4.73 3i8i61 VAL 48 HB 0.04 -0.15 0.08 -0.04 2.12 2.05 3i8i61 VAL 48 HG13 0.04 0.05 -0.19 -0.04 0.97 0.84 3i8i61 VAL 48 HG23 0.02 0.00 -0.22 -0.04 0.95 0.71 3i8i61 HIS 49 H 0.09 0.05 0.10 -0.55 8.41 8.11 3i8i61 HIS 49 HA -0.01 0.06 -0.07 -0.75 4.63 3.85 3i8i61 HIS 49 HB2 0.07 0.44 0.49 -0.04 3.26 4.23 3i8i61 HIS 49 HB3 0.01 -0.00 0.02 -0.04 3.20 3.18 3i8i61 HIS 49 HD2 0.15 0.11 -0.08 -0.04 6.97 7.10 3i8i61 HIS 49 HE1 -0.50 -0.04 -0.31 -0.04 7.75 6.85 3i8i61 ARG 50 H -0.03 0.80 0.45 -0.55 8.46 9.14 3i8i61 ARG 50 HA 0.02 0.18 1.03 -0.75 4.34 4.82 3i8i61 ARG 50 HB2 -0.03 0.02 0.06 -0.04 1.90 1.91 3i8i61 ARG 50 HB3 -0.02 0.07 0.10 -0.04 1.80 1.91 3i8i61 ARG 50 HG2 0.01 0.04 -0.05 -0.04 1.67 1.62 3i8i61 ARG 50 HG3 0.01 -0.15 -0.22 -0.04 1.67 1.26 3i8i61 ARG 50 HD2 -0.02 0.03 0.04 -0.04 3.22 3.23 3i8i61 ARG 50 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 3i8i61 GLU 51 H -0.02 0.40 0.21 -0.55 8.60 8.65 3i8i61 GLU 51 HA -0.05 0.04 0.50 -0.75 4.29 4.03 3i8i61 GLU 51 HB2 -0.02 0.08 0.15 -0.04 2.09 2.25 3i8i61 GLU 51 HB3 -0.03 -0.05 0.12 -0.04 1.99 1.99 3i8i61 GLU 51 HG2 -0.05 0.10 -0.29 -0.04 2.34 2.06 3i8i61 GLU 51 HG3 -0.04 -0.09 0.00 -0.04 2.34 2.17 3i8i61 VAL 52 H -0.12 0.71 0.38 -0.55 8.24 8.66 3i8i61 VAL 52 HA -0.16 0.19 0.84 -0.75 4.13 4.25 3i8i61 VAL 52 HB -0.36 0.02 -0.19 -0.04 2.12 1.56 3i8i61 VAL 52 HG13 -0.67 0.03 -0.24 -0.04 0.97 0.05 3i8i61 VAL 52 HG23 -0.58 -0.12 0.03 -0.04 0.95 0.25 3i8i61 LYS 53 H -0.22 0.10 0.03 -0.55 8.42 7.77 3i8i61 LYS 53 HA -0.06 0.07 0.14 -0.75 4.32 3.71 3i8i61 LYS 53 HB2 -0.08 0.02 -0.01 -0.04 1.87 1.76 3i8i61 LYS 53 HB3 -0.02 0.04 0.06 -0.04 1.79 1.84 3i8i61 LYS 53 HG2 -0.02 0.03 0.04 -0.04 1.46 1.47 3i8i61 LYS 53 HG3 -0.15 -0.06 0.09 -0.04 1.46 1.30 3i8i61 LYS 53 HD2 0.22 0.01 -0.01 -0.04 1.69 1.86 3i8i61 LYS 53 HD3 0.11 0.02 0.01 -0.04 1.68 1.78 3i8i61 LYS 53 HE2 0.15 -0.02 -0.01 -0.04 2.99 3.07 3i8i61 LYS 53 HE3 0.27 0.01 -0.01 -0.04 2.99 3.21