============================================================================= 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 -67.266 179.126 146.387 -99.200 -91.000 TYR 31 0.840 -77.423 176.756 148.241 -99.200 -91.000 TRP 34 1.040 -72.169 183.447 154.711 -99.200 -91.000 TRP6 34 1.020 -73.668 184.213 156.389 -99.200 -91.000 HIS 38 0.900 -83.582 182.495 148.460 -99.200 -91.000 HIS 41 0.900 -76.996 180.222 144.085 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wdi61 LEU 9 HA -0.00 -0.09 0.18 -0.75 4.35 3.68 2wdi61 LEU 9 HB2 -0.00 -0.05 -0.04 -0.04 1.64 1.51 2wdi61 LEU 9 HB3 -0.01 -0.12 -0.20 -0.04 1.64 1.28 2wdi61 LEU 9 HG -0.00 0.02 -0.01 -0.04 1.64 1.61 2wdi61 LEU 9 HD13 -0.00 -0.04 -0.01 -0.04 0.93 0.84 2wdi61 LEU 9 HD23 -0.00 0.01 -0.31 -0.04 0.89 0.55 2wdi61 LEU 10 H -0.01 0.07 0.09 -0.55 8.37 7.98 2wdi61 LEU 10 HA -0.01 0.20 0.70 -0.75 4.35 4.49 2wdi61 LEU 10 HB2 -0.01 -0.03 0.02 -0.04 1.64 1.58 2wdi61 LEU 10 HB3 -0.01 0.03 0.04 -0.04 1.64 1.66 2wdi61 LEU 10 HG -0.01 -0.01 0.00 -0.04 1.64 1.59 2wdi61 LEU 10 HD13 -0.01 0.02 -0.12 -0.04 0.93 0.78 2wdi61 LEU 10 HD23 -0.01 -0.03 0.05 -0.04 0.89 0.87 2wdi61 LEU 11 H -0.01 0.34 0.04 -0.55 8.37 8.19 2wdi61 LEU 11 HA 0.00 0.12 0.51 -0.75 4.35 4.23 2wdi61 LEU 11 HB2 -0.01 -0.03 -0.60 -0.04 1.64 0.97 2wdi61 LEU 11 HB3 -0.01 -0.12 -0.11 -0.04 1.64 1.36 2wdi61 LEU 11 HG -0.00 -0.16 -0.04 -0.04 1.64 1.40 2wdi61 LEU 11 HD13 0.01 -0.05 -0.08 -0.04 0.93 0.76 2wdi61 LEU 11 HD23 0.01 -0.02 0.09 -0.04 0.89 0.93 2wdi61 GLU 12 H 0.02 0.41 0.15 -0.55 8.60 8.63 2wdi61 GLU 12 HA 0.00 -0.06 1.06 -0.75 4.29 4.54 2wdi61 GLU 12 HB2 0.13 -0.26 0.26 -0.04 2.09 2.17 2wdi61 GLU 12 HB3 0.04 0.04 0.03 -0.04 1.99 2.06 2wdi61 GLU 12 HG2 0.12 0.20 -0.14 -0.04 2.34 2.48 2wdi61 GLU 12 HG3 0.26 -0.00 -0.03 -0.04 2.34 2.52 2wdi61 CYS 13 H 0.03 -0.41 0.34 -0.55 8.50 7.91 2wdi61 CYS 13 HA 0.03 0.58 1.18 -0.75 4.58 5.62 2wdi61 CYS 13 HB2 -0.00 -0.11 -0.01 -0.04 2.97 2.80 2wdi61 CYS 13 HB3 0.10 0.11 0.08 -0.04 2.97 3.22 2wdi61 THR 14 H 0.01 0.20 0.18 -0.55 8.28 8.12 2wdi61 THR 14 HA -0.15 0.43 0.83 -0.75 4.39 4.75 2wdi61 THR 14 HB -0.05 0.10 0.05 -0.04 4.32 4.37 2wdi61 THR 14 HG23 -0.05 -0.04 0.00 -0.04 1.22 1.09 2wdi61 GLU 15 H -0.23 0.58 0.07 -0.55 8.60 8.47 2wdi61 GLU 15 HA -1.15 0.10 0.40 -0.75 4.29 2.88 2wdi61 GLU 15 HB2 -0.12 -0.04 -0.04 -0.04 2.09 1.84 2wdi61 GLU 15 HB3 -0.14 -0.00 -0.14 -0.04 1.99 1.67 2wdi61 GLU 15 HG2 -0.10 0.08 0.16 -0.04 2.34 2.44 2wdi61 GLU 15 HG3 -0.08 0.06 0.06 -0.04 2.34 2.34 2wdi61 CYS 16 H -0.19 0.07 -1.00 -0.55 8.50 6.84 2wdi61 CYS 16 HA -0.08 -0.08 0.31 -0.75 4.58 3.99 2wdi61 CYS 16 HB2 -0.05 0.02 -0.00 -0.04 2.97 2.90 2wdi61 CYS 16 HB3 -0.06 -0.01 -0.04 -0.04 2.97 2.82 2wdi61 LYS 17 H -0.05 0.09 0.07 -0.55 8.42 7.97 2wdi61 LYS 17 HA -0.03 -0.02 0.29 -0.75 4.32 3.81 2wdi61 LYS 17 HB2 -0.03 0.29 -0.12 -0.04 1.87 1.97 2wdi61 LYS 17 HB3 -0.02 0.00 0.25 -0.04 1.79 1.97 2wdi61 LYS 17 HG2 -0.02 -0.06 -0.02 -0.04 1.46 1.33 2wdi61 LYS 17 HG3 -0.01 0.01 0.02 -0.04 1.46 1.43 2wdi61 LYS 17 HD2 -0.01 0.01 0.10 -0.04 1.69 1.74 2wdi61 LYS 17 HD3 -0.02 -0.02 0.06 -0.04 1.68 1.67 2wdi61 LYS 17 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 2wdi61 LYS 17 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2wdi61 ARG 18 H -0.08 0.12 -0.22 -0.55 8.46 7.73 2wdi61 ARG 18 HA -0.04 0.10 0.45 -0.75 4.34 4.10 2wdi61 ARG 18 HB2 -0.04 -0.13 -0.03 -0.04 1.90 1.65 2wdi61 ARG 18 HB3 -0.03 0.07 0.05 -0.04 1.80 1.85 2wdi61 ARG 18 HG2 -0.08 -0.05 -0.61 -0.04 1.67 0.89 2wdi61 ARG 18 HG3 -0.04 -0.02 -0.17 -0.04 1.67 1.40 2wdi61 ARG 18 HD2 -0.02 -0.06 -0.16 -0.04 3.22 2.94 2wdi61 ARG 18 HD3 -0.03 -0.07 -0.80 -0.04 3.22 2.27 2wdi61 ARG 19 H -0.05 0.09 0.06 -0.55 8.46 8.00 2wdi61 ARG 19 HA -0.16 0.14 0.50 -0.75 4.34 4.07 2wdi61 ARG 19 HB2 -0.01 0.06 0.16 -0.04 1.90 2.07 2wdi61 ARG 19 HB3 -0.00 0.02 0.13 -0.04 1.80 1.91 2wdi61 ARG 19 HG2 0.01 -0.41 0.20 -0.04 1.67 1.43 2wdi61 ARG 19 HG3 0.05 0.07 0.09 -0.04 1.67 1.84 2wdi61 ARG 19 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.10 2wdi61 ARG 19 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 2wdi61 ASN 20 H -0.13 0.04 0.10 -0.55 8.53 7.99 2wdi61 ASN 20 HA 0.02 -0.00 0.40 -0.75 4.76 4.42 2wdi61 ASN 20 HB2 0.02 -0.11 -0.17 -0.04 2.88 2.57 2wdi61 ASN 20 HB3 -0.09 0.07 -0.02 -0.04 2.79 2.71 2wdi61 ASN 20 HD21 0.32 0.15 -0.18 -0.04 7.03 7.28 2wdi61 ASN 20 HD22 0.19 -0.01 -0.10 -0.04 7.74 7.78 2wdi61 TYR 21 H 0.19 0.24 0.21 -0.55 8.29 8.38 2wdi61 TYR 21 HA 0.08 0.64 0.82 -0.75 4.56 5.34 2wdi61 TYR 21 HB2 0.06 -0.01 -0.04 -0.04 3.06 3.03 2wdi61 TYR 21 HB3 0.03 -0.11 0.11 -0.04 2.98 2.97 2wdi61 TYR 21 HD2 0.06 -0.03 -0.10 -0.04 7.15 7.03 2wdi61 TYR 21 HE2 0.04 -0.04 -0.07 -0.04 6.85 6.75 2wdi61 ALA 22 H 0.09 -0.28 0.35 -0.55 8.40 8.02 2wdi61 ALA 22 HA -0.10 0.25 0.94 -0.75 4.34 4.67 2wdi61 ALA 22 HB3 -0.61 0.01 -0.03 -0.04 1.41 0.74 2wdi61 THR 23 H 0.01 -0.33 0.33 -0.55 8.28 7.74 2wdi61 THR 23 HA -0.01 0.02 0.52 -0.75 4.39 4.17 2wdi61 THR 23 HB -0.01 0.05 0.08 -0.04 4.32 4.39 2wdi61 THR 23 HG23 0.03 -0.04 -0.11 -0.04 1.22 1.05 2wdi61 GLU 24 H -0.05 0.14 0.14 -0.55 8.60 8.28 2wdi61 GLU 24 HA -0.06 0.18 0.71 -0.75 4.29 4.37 2wdi61 GLU 24 HB2 -0.05 -0.10 0.12 -0.04 2.09 2.01 2wdi61 GLU 24 HB3 -0.06 0.05 0.08 -0.04 1.99 2.03 2wdi61 GLU 24 HG2 -0.15 -0.16 -0.20 -0.04 2.34 1.79 2wdi61 GLU 24 HG3 -0.12 0.02 -0.11 -0.04 2.34 2.10 2wdi61 LYS 25 H -0.03 0.05 -0.01 -0.55 8.42 7.87 2wdi61 LYS 25 HA -0.02 -0.12 0.49 -0.75 4.32 3.92 2wdi61 LYS 25 HB2 -0.02 0.24 0.39 -0.04 1.87 2.44 2wdi61 LYS 25 HB3 -0.02 -0.11 -0.02 -0.04 1.79 1.59 2wdi61 LYS 25 HG2 -0.01 0.21 -0.05 -0.04 1.46 1.57 2wdi61 LYS 25 HG3 -0.01 0.27 0.07 -0.04 1.46 1.74 2wdi61 LYS 25 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 2wdi61 LYS 25 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.58 2wdi61 LYS 25 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.91 2wdi61 LYS 25 HE3 -0.01 0.02 0.02 -0.04 2.99 2.97 2wdi61 ASN 26 H -0.01 0.02 -0.01 -0.55 8.53 7.98 2wdi61 ASN 26 HA -0.01 0.06 0.31 -0.75 4.76 4.36 2wdi61 ASN 26 HB2 -0.01 0.06 -0.02 -0.04 2.88 2.88 2wdi61 ASN 26 HB3 -0.01 -0.28 0.19 -0.04 2.79 2.65 2wdi61 ASN 26 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.91 2wdi61 ASN 26 HD22 -0.01 0.08 0.00 -0.04 7.74 7.78 2wdi61 LYS 27 H -0.01 0.05 0.08 -0.55 8.42 7.98 2wdi61 LYS 27 HA -0.01 0.17 0.43 -0.75 4.32 4.16 2wdi61 LYS 27 HB2 -0.01 0.03 -0.07 -0.04 1.87 1.78 2wdi61 LYS 27 HB3 -0.01 -0.13 0.19 -0.04 1.79 1.80 2wdi61 LYS 27 HG2 -0.01 0.35 -0.28 -0.04 1.46 1.47 2wdi61 LYS 27 HG3 -0.01 -0.10 -0.02 -0.04 1.46 1.29 2wdi61 LYS 27 HD2 -0.01 -0.16 0.08 -0.04 1.69 1.56 2wdi61 LYS 27 HD3 -0.01 0.12 0.21 -0.04 1.68 1.96 2wdi61 LYS 27 HE2 -0.01 0.18 0.05 -0.04 2.99 3.16 2wdi61 LYS 27 HE3 -0.01 -0.11 0.02 -0.04 2.99 2.86 2wdi61 ARG 28 H -0.00 0.06 0.07 -0.55 8.46 8.03 2wdi61 ARG 28 HA -0.00 -0.03 0.32 -0.75 4.34 3.87 2wdi61 ARG 28 HB2 -0.00 -0.01 0.05 -0.04 1.90 1.90 2wdi61 ARG 28 HB3 -0.00 0.05 -0.06 -0.04 1.80 1.75 2wdi61 ARG 28 HG2 -0.00 0.00 0.04 -0.04 1.67 1.67 2wdi61 ARG 28 HG3 -0.00 -0.05 0.07 -0.04 1.67 1.65 2wdi61 ARG 28 HD2 -0.00 0.02 -0.00 -0.04 3.22 3.19 2wdi61 ARG 28 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.17 2wdi61 ASN 29 H -0.00 -0.03 -0.19 -0.55 8.53 7.75 2wdi61 ASN 29 HA -0.00 -0.08 0.38 -0.75 4.76 4.30 2wdi61 ASN 29 HB2 -0.00 0.01 0.19 -0.04 2.88 3.04 2wdi61 ASN 29 HB3 -0.00 -0.04 0.04 -0.04 2.79 2.74 2wdi61 ASN 29 HD21 -0.00 -0.02 -0.00 -0.04 7.03 6.96 2wdi61 ASN 29 HD22 -0.00 0.07 0.00 -0.04 7.74 7.77 2wdi61 THR 30 H -0.00 0.17 0.03 -0.55 8.28 7.93 2wdi61 THR 30 HA -0.00 0.02 0.53 -0.75 4.39 4.18 2wdi61 THR 30 HB -0.00 0.01 0.11 -0.04 4.32 4.39 2wdi61 THR 30 HG23 -0.00 -0.03 0.03 -0.04 1.22 1.18 2wdi61 PRO 31 HA -0.00 -0.05 0.39 -0.51 4.44 4.26 2wdi61 PRO 31 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 2wdi61 PRO 31 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 2wdi61 PRO 31 HG2 -0.00 0.00 0.08 -0.04 2.03 2.07 2wdi61 PRO 31 HG3 -0.00 0.03 0.12 -0.04 2.03 2.13 2wdi61 PRO 31 HD2 -0.00 0.06 0.15 -0.04 3.68 3.85 2wdi61 PRO 31 HD3 -0.00 0.09 0.21 -0.04 3.65 3.91 2wdi61 ASN 32 H -0.00 0.12 0.12 -0.55 8.53 8.22 2wdi61 ASN 32 HA -0.00 0.09 0.51 -0.75 4.76 4.61 2wdi61 ASN 32 HB2 -0.00 0.22 -0.19 -0.04 2.88 2.86 2wdi61 ASN 32 HB3 -0.00 0.06 0.06 -0.04 2.79 2.86 2wdi61 ASN 32 HD21 -0.00 -0.03 0.04 -0.04 7.03 7.00 2wdi61 ASN 32 HD22 -0.00 0.15 0.07 -0.04 7.74 7.92 2wdi61 LYS 33 H -0.00 0.03 0.06 -0.55 8.42 7.95 2wdi61 LYS 33 HA 0.00 -0.10 0.41 -0.75 4.32 3.88 2wdi61 LYS 33 HB2 0.00 0.27 0.23 -0.04 1.87 2.33 2wdi61 LYS 33 HB3 0.00 -0.04 0.05 -0.04 1.79 1.76 2wdi61 LYS 33 HG2 -0.00 -0.10 -0.43 -0.04 1.46 0.88 2wdi61 LYS 33 HG3 0.00 0.04 -0.11 -0.04 1.46 1.35 2wdi61 LYS 33 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.66 2wdi61 LYS 33 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2wdi61 LYS 33 HE2 0.00 -0.06 0.13 -0.04 2.99 3.02 2wdi61 LYS 33 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 2wdi61 LEU 34 H 0.00 0.04 0.11 -0.55 8.37 7.97 2wdi61 LEU 34 HA 0.00 -0.06 0.35 -0.75 4.35 3.89 2wdi61 LEU 34 HB2 0.00 0.18 -0.09 -0.04 1.64 1.69 2wdi61 LEU 34 HB3 0.00 0.02 0.10 -0.04 1.64 1.73 2wdi61 LEU 34 HG 0.00 -0.06 -0.02 -0.04 1.64 1.52 2wdi61 LEU 34 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 2wdi61 LEU 34 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2wdi61 GLU 35 H 0.00 0.00 -0.04 -0.55 8.60 8.02 2wdi61 GLU 35 HA -0.00 0.22 0.61 -0.75 4.29 4.36 2wdi61 GLU 35 HB2 -0.00 -0.02 -0.12 -0.04 2.09 1.90 2wdi61 GLU 35 HB3 -0.00 -0.09 0.06 -0.04 1.99 1.92 2wdi61 GLU 35 HG2 -0.01 -0.05 -0.15 -0.04 2.34 2.09 2wdi61 GLU 35 HG3 -0.01 0.05 -0.41 -0.04 2.34 1.93 2wdi61 LEU 36 H 0.00 0.30 0.08 -0.55 8.37 8.21 2wdi61 LEU 36 HA 0.02 0.20 0.79 -0.75 4.35 4.61 2wdi61 LEU 36 HB2 0.02 0.07 -0.04 -0.04 1.64 1.66 2wdi61 LEU 36 HB3 0.02 -0.06 -0.06 -0.04 1.64 1.50 2wdi61 LEU 36 HG 0.01 0.02 0.11 -0.04 1.64 1.73 2wdi61 LEU 36 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.85 2wdi61 LEU 36 HD23 0.01 -0.03 -0.28 -0.04 0.89 0.54 2wdi61 ARG 37 H 0.03 0.34 0.02 -0.55 8.46 8.29 2wdi61 ARG 37 HA 0.01 -0.01 0.70 -0.75 4.34 4.29 2wdi61 ARG 37 HB2 -0.02 -0.08 -0.14 -0.04 1.90 1.62 2wdi61 ARG 37 HB3 -0.01 0.07 -0.06 -0.04 1.80 1.76 2wdi61 ARG 37 HG2 -0.00 -0.05 0.06 -0.04 1.67 1.65 2wdi61 ARG 37 HG3 0.00 0.38 -0.11 -0.04 1.67 1.89 2wdi61 ARG 37 HD2 -0.01 -0.07 -0.20 -0.04 3.22 2.89 2wdi61 ARG 37 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.07 2wdi61 LYS 38 H 0.02 -0.02 0.16 -0.55 8.42 8.02 2wdi61 LYS 38 HA 0.02 0.25 0.57 -0.75 4.32 4.40 2wdi61 LYS 38 HB2 0.03 -0.10 0.19 -0.04 1.87 1.94 2wdi61 LYS 38 HB3 0.00 -0.09 0.04 -0.04 1.79 1.71 2wdi61 LYS 38 HG2 -0.07 0.07 0.01 -0.04 1.46 1.43 2wdi61 LYS 38 HG3 0.05 0.09 0.10 -0.04 1.46 1.66 2wdi61 LYS 38 HD2 0.09 -0.07 -0.03 -0.04 1.69 1.64 2wdi61 LYS 38 HD3 0.20 0.01 -0.01 -0.04 1.68 1.84 2wdi61 LYS 38 HE2 0.05 -0.03 0.04 -0.04 2.99 3.00 2wdi61 LYS 38 HE3 0.06 -0.06 0.01 -0.04 2.99 2.96 2wdi61 TYR 39 H -0.15 0.68 0.21 -0.55 8.29 8.48 2wdi61 TYR 39 HA -0.31 -0.01 0.50 -0.75 4.56 3.99 2wdi61 TYR 39 HB2 -0.42 0.18 -0.32 -0.04 3.06 2.46 2wdi61 TYR 39 HB3 -1.41 -0.06 -0.24 -0.04 2.98 1.23 2wdi61 TYR 39 HD2 -0.31 -0.01 -0.12 -0.04 7.15 6.67 2wdi61 TYR 39 HE2 -0.07 0.05 0.03 -0.04 6.85 6.82 2wdi61 CYS 40 H -1.04 0.12 0.10 -0.55 8.50 7.14 2wdi61 CYS 40 HA -0.36 0.28 0.92 -0.75 4.58 4.66 2wdi61 CYS 40 HB2 -0.21 -0.03 0.01 -0.04 2.97 2.70 2wdi61 CYS 40 HB3 -0.37 -0.01 0.15 -0.04 2.97 2.69 2wdi61 PRO 41 HA 0.10 0.12 0.42 -0.51 4.44 4.57 2wdi61 PRO 41 HB2 0.14 -0.33 0.14 -0.04 2.28 2.19 2wdi61 PRO 41 HB3 0.14 0.07 0.05 -0.04 2.02 2.25 2wdi61 PRO 41 HG2 0.12 -0.08 -0.34 -0.04 2.03 1.69 2wdi61 PRO 41 HG3 0.11 0.24 -0.00 -0.04 2.03 2.33 2wdi61 PRO 41 HD2 0.09 -0.08 0.24 -0.04 3.68 3.88 2wdi61 PRO 41 HD3 0.12 0.39 0.19 -0.04 3.65 4.31 2wdi61 TRP 42 H 0.27 0.06 0.13 -0.55 7.97 7.89 2wdi61 TRP 42 HA 0.01 0.22 0.77 -0.75 4.62 4.87 2wdi61 TRP 42 HB2 0.04 -0.01 0.01 -0.04 3.23 3.23 2wdi61 TRP 42 HB3 0.03 -0.03 0.01 -0.04 3.23 3.19 2wdi61 TRP 42 HD1 0.05 -0.03 0.02 -0.04 7.22 7.22 2wdi61 TRP 42 HE1 0.03 -0.01 0.02 -0.04 10.20 10.20 2wdi61 TRP 42 HE3 0.01 0.02 0.13 -0.04 7.59 7.71 2wdi61 TRP 42 HZ2 0.01 -0.01 0.02 -0.04 7.44 7.43 2wdi61 TRP 42 HZ3 0.00 -0.02 0.02 -0.04 7.13 7.10 2wdi61 TRP 42 HH2 0.01 -0.01 0.02 -0.04 7.19 7.17 2wdi61 CYS 43 H 0.19 0.11 -0.04 -0.55 8.50 8.21 2wdi61 CYS 43 HA 0.04 0.13 0.85 -0.75 4.58 4.84 2wdi61 CYS 43 HB2 0.02 -0.04 -0.09 -0.04 2.97 2.83 2wdi61 CYS 43 HB3 0.04 0.02 0.13 -0.04 2.97 3.13 2wdi61 ARG 44 H 0.06 0.11 0.00 -0.55 8.46 8.08 2wdi61 ARG 44 HA 0.05 -0.07 0.38 -0.75 4.34 3.95 2wdi61 ARG 44 HB2 0.03 0.12 -0.17 -0.04 1.90 1.84 2wdi61 ARG 44 HB3 0.04 0.10 0.11 -0.04 1.80 2.01 2wdi61 ARG 44 HG2 0.01 -0.07 -0.02 -0.04 1.67 1.55 2wdi61 ARG 44 HG3 0.01 0.01 -0.02 -0.04 1.67 1.64 2wdi61 ARG 44 HD2 0.02 0.05 0.02 -0.04 3.22 3.26 2wdi61 ARG 44 HD3 0.02 -0.04 0.07 -0.04 3.22 3.23 2wdi61 LYS 45 H 0.08 -0.01 0.01 -0.55 8.42 7.95 2wdi61 LYS 45 HA 0.13 0.08 0.21 -0.75 4.32 3.99 2wdi61 LYS 45 HB2 0.02 -0.00 -0.04 -0.04 1.87 1.81 2wdi61 LYS 45 HB3 0.06 0.00 0.08 -0.04 1.79 1.90 2wdi61 LYS 45 HG2 0.07 -0.09 0.07 -0.04 1.46 1.48 2wdi61 LYS 45 HG3 0.05 0.03 0.01 -0.04 1.46 1.51 2wdi61 LYS 45 HD2 0.14 -0.04 -0.21 -0.04 1.69 1.54 2wdi61 LYS 45 HD3 0.16 -0.00 -0.07 -0.04 1.68 1.73 2wdi61 LYS 45 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.95 2wdi61 LYS 45 HE3 0.08 -0.02 -0.02 -0.04 2.99 2.99 2wdi61 HIS 46 H 0.34 0.11 0.13 -0.55 8.41 8.45 2wdi61 HIS 46 HA 0.02 0.22 0.64 -0.75 4.63 4.76 2wdi61 HIS 46 HB2 0.03 -0.03 -30.82 -0.04 3.26 -27.60 2wdi61 HIS 46 HB3 0.04 0.25 1.02 -0.04 3.20 4.47 2wdi61 HIS 46 HD2 0.01 -0.02 -0.22 -0.04 6.97 6.69 2wdi61 HIS 46 HE1 -0.07 -0.05 -0.08 -0.04 7.75 7.51 2wdi61 THR 47 HA 0.12 -0.04 0.14 -0.75 4.39 3.86 2wdi61 THR 47 HB 0.21 -0.05 -0.01 -0.04 4.32 4.43 2wdi61 THR 47 HG23 0.03 -0.12 0.10 -0.04 1.22 1.18 2wdi61 VAL 48 H 0.10 0.04 0.09 -0.55 8.24 7.92 2wdi61 VAL 48 HA 0.09 0.11 0.74 -0.75 4.13 4.32 2wdi61 VAL 48 HB 0.05 0.03 -0.04 -0.04 2.12 2.12 2wdi61 VAL 48 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.93 2wdi61 VAL 48 HG23 0.03 0.01 -0.01 -0.04 0.95 0.93 2wdi61 HIS 49 H 0.06 -0.06 -0.02 -0.55 8.41 7.85 2wdi61 HIS 49 HA 0.00 0.14 0.41 -0.75 4.63 4.43 2wdi61 HIS 49 HB2 0.02 0.45 -0.24 -0.04 3.26 3.44 2wdi61 HIS 49 HB3 -0.01 -0.04 0.02 -0.04 3.20 3.12 2wdi61 HIS 49 HD2 0.04 -0.08 -0.58 -0.04 6.97 6.31 2wdi61 HIS 49 HE1 0.02 0.11 -0.24 -0.04 7.75 7.59 2wdi61 ARG 50 H 0.03 0.17 0.25 -0.55 8.46 8.36 2wdi61 ARG 50 HA 0.03 0.27 0.84 -0.75 4.34 4.72 2wdi61 ARG 50 HB2 -0.01 -0.03 0.04 -0.04 1.90 1.87 2wdi61 ARG 50 HB3 0.00 -0.14 0.18 -0.04 1.80 1.80 2wdi61 ARG 50 HG2 -0.01 -0.11 -0.47 -0.04 1.67 1.04 2wdi61 ARG 50 HG3 -0.01 -0.05 -0.09 -0.04 1.67 1.49 2wdi61 ARG 50 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.09 2wdi61 ARG 50 HD3 0.02 0.41 -0.07 -0.04 3.22 3.54 2wdi61 GLU 51 H 0.01 -0.02 0.14 -0.55 8.60 8.18 2wdi61 GLU 51 HA 0.01 0.23 0.79 -0.75 4.29 4.56 2wdi61 GLU 51 HB2 0.01 -0.09 0.26 -0.04 2.09 2.23 2wdi61 GLU 51 HB3 0.01 -0.03 0.26 -0.04 1.99 2.19 2wdi61 GLU 51 HG2 -0.00 0.09 0.04 -0.04 2.34 2.42 2wdi61 GLU 51 HG3 0.00 0.19 0.11 -0.04 2.34 2.60 2wdi61 VAL 52 H 0.01 -0.07 0.11 -0.55 8.24 7.74 2wdi61 VAL 52 HA 0.01 -0.08 0.23 -0.75 4.13 3.54 2wdi61 VAL 52 HB 0.02 0.24 0.21 -0.04 2.12 2.55 2wdi61 VAL 52 HG13 0.03 -0.00 0.05 -0.04 0.97 1.00 2wdi61 VAL 52 HG23 0.00 -0.08 -0.18 -0.04 0.95 0.65