============================================================================= 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 -122.791 -25.018 70.957 -99.200 -91.000 TYR 31 0.840 -133.029 -28.434 70.407 -99.200 -91.000 TRP 34 1.040 -126.504 -30.839 77.949 -99.200 -91.000 TRP6 34 1.020 -124.606 -31.735 79.031 -99.200 -91.000 HIS 38 0.900 -139.349 -28.326 74.938 -99.200 -91.000 HIS 41 0.900 -132.037 -24.142 72.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wh461 LEU 9 HA -0.01 -0.10 0.25 -0.75 4.35 3.74 2wh461 LEU 9 HB2 -0.00 -0.04 0.02 -0.04 1.64 1.57 2wh461 LEU 9 HB3 -0.00 -0.02 0.03 -0.04 1.64 1.60 2wh461 LEU 9 HG -0.00 0.00 0.02 -0.04 1.64 1.61 2wh461 LEU 9 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 2wh461 LEU 9 HD23 -0.00 0.01 -0.34 -0.04 0.89 0.52 2wh461 LEU 10 H -0.01 0.08 0.14 -0.55 8.37 8.03 2wh461 LEU 10 HA -0.01 0.42 1.01 -0.75 4.35 5.02 2wh461 LEU 10 HB2 -0.02 -0.04 0.11 -0.04 1.64 1.65 2wh461 LEU 10 HB3 -0.02 0.05 0.09 -0.04 1.64 1.72 2wh461 LEU 10 HG -0.02 -0.03 0.02 -0.04 1.64 1.57 2wh461 LEU 10 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.84 2wh461 LEU 10 HD23 -0.01 -0.04 0.05 -0.04 0.89 0.85 2wh461 LEU 11 H -0.01 0.57 0.19 -0.55 8.37 8.57 2wh461 LEU 11 HA 0.01 0.37 0.93 -0.75 4.35 4.90 2wh461 LEU 11 HB2 -0.01 -0.18 -0.18 -0.04 1.64 1.22 2wh461 LEU 11 HB3 0.01 0.06 -0.04 -0.04 1.64 1.63 2wh461 LEU 11 HG -0.00 0.03 -0.21 -0.04 1.64 1.42 2wh461 LEU 11 HD13 0.01 0.04 -0.15 -0.04 0.93 0.79 2wh461 LEU 11 HD23 -0.01 -0.10 -0.55 -0.04 0.89 0.20 2wh461 GLU 12 H 0.05 0.49 0.07 -0.55 8.60 8.66 2wh461 GLU 12 HA 0.07 -0.20 0.81 -0.75 4.29 4.23 2wh461 GLU 12 HB2 0.38 0.06 -0.06 -0.04 2.09 2.42 2wh461 GLU 12 HB3 -0.00 -0.03 0.07 -0.04 1.99 1.99 2wh461 GLU 12 HG2 0.07 0.29 -0.08 -0.04 2.34 2.57 2wh461 GLU 12 HG3 0.04 -0.03 -0.06 -0.04 2.34 2.25 2wh461 CYS 13 H 0.09 -0.23 0.13 -0.55 8.50 7.95 2wh461 CYS 13 HA 0.09 0.35 0.65 -0.75 4.58 4.92 2wh461 CYS 13 HB2 -0.07 -0.11 -0.05 -0.04 2.97 2.70 2wh461 CYS 13 HB3 0.09 0.05 -0.21 -0.04 2.97 2.86 2wh461 THR 14 H 0.06 -0.03 0.08 -0.55 8.28 7.85 2wh461 THR 14 HA -0.18 0.43 0.87 -0.75 4.39 4.76 2wh461 THR 14 HB -0.18 0.15 0.00 -0.04 4.32 4.25 2wh461 THR 14 HG23 -0.01 -0.03 0.14 -0.04 1.22 1.29 2wh461 GLU 15 H -0.18 0.47 -0.08 -0.55 8.60 8.27 2wh461 GLU 15 HA -0.84 0.02 0.23 -0.75 4.29 2.94 2wh461 GLU 15 HB2 -0.08 0.03 -0.05 -0.04 2.09 1.94 2wh461 GLU 15 HB3 -0.09 -0.08 -0.19 -0.04 1.99 1.59 2wh461 GLU 15 HG2 -0.10 -0.01 0.06 -0.04 2.34 2.25 2wh461 GLU 15 HG3 -0.13 0.03 -0.01 -0.04 2.34 2.19 2wh461 CYS 16 H -0.17 0.68 -0.14 -0.55 8.50 8.33 2wh461 CYS 16 HA -0.07 0.02 0.26 -0.75 4.58 4.03 2wh461 CYS 16 HB2 -0.04 0.07 0.06 -0.04 2.97 3.02 2wh461 CYS 16 HB3 -0.04 0.04 0.10 -0.04 2.97 3.02 2wh461 LYS 17 H -0.06 0.22 -0.21 -0.55 8.42 7.81 2wh461 LYS 17 HA -0.03 -0.01 0.37 -0.75 4.32 3.89 2wh461 LYS 17 HB2 -0.05 0.39 0.75 -0.04 1.87 2.92 2wh461 LYS 17 HB3 -0.06 -0.11 0.06 -0.04 1.79 1.63 2wh461 LYS 17 HG2 -0.03 -0.03 0.09 -0.04 1.46 1.44 2wh461 LYS 17 HG3 -0.04 -0.01 0.06 -0.04 1.46 1.43 2wh461 LYS 17 HD2 -0.05 -0.04 -0.11 -0.04 1.69 1.45 2wh461 LYS 17 HD3 -0.04 0.06 -0.71 -0.04 1.68 0.95 2wh461 LYS 17 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 2wh461 LYS 17 HE3 -0.03 -0.03 -0.06 -0.04 2.99 2.83 2wh461 ARG 18 H -0.06 0.34 -0.19 -0.55 8.46 7.99 2wh461 ARG 18 HA -0.02 0.20 0.67 -0.75 4.34 4.43 2wh461 ARG 18 HB2 0.01 -0.48 0.22 -0.04 1.90 1.61 2wh461 ARG 18 HB3 -0.04 0.07 0.07 -0.04 1.80 1.86 2wh461 ARG 18 HG2 -0.06 0.12 0.04 -0.04 1.67 1.73 2wh461 ARG 18 HG3 -0.04 -0.08 -0.03 -0.04 1.67 1.48 2wh461 ARG 18 HD2 -0.12 -0.06 0.02 -0.04 3.22 3.02 2wh461 ARG 18 HD3 -0.09 0.04 0.00 -0.04 3.22 3.13 2wh461 ARG 19 H 0.04 0.03 0.06 -0.55 8.46 8.03 2wh461 ARG 19 HA -0.12 0.27 0.96 -0.75 4.34 4.70 2wh461 ARG 19 HB2 0.01 0.11 0.06 -0.04 1.90 2.04 2wh461 ARG 19 HB3 0.05 0.05 -0.04 -0.04 1.80 1.82 2wh461 ARG 19 HG2 0.20 -0.22 0.21 -0.04 1.67 1.82 2wh461 ARG 19 HG3 0.22 0.10 0.06 -0.04 1.67 2.01 2wh461 ARG 19 HD2 0.12 -0.02 0.12 -0.04 3.22 3.39 2wh461 ARG 19 HD3 0.30 -0.04 0.16 -0.04 3.22 3.60 2wh461 ASN 20 H 0.15 0.05 0.15 -0.55 8.53 8.33 2wh461 ASN 20 HA 0.09 0.04 0.39 -0.75 4.76 4.52 2wh461 ASN 20 HB2 0.28 -0.09 0.04 -0.04 2.88 3.06 2wh461 ASN 20 HB3 0.07 -0.08 -0.05 -0.04 2.79 2.69 2wh461 ASN 20 HD21 0.29 0.18 0.02 -0.04 7.03 7.48 2wh461 ASN 20 HD22 0.43 -0.08 -0.09 -0.04 7.74 7.97 2wh461 TYR 21 H 0.16 0.26 0.27 -0.55 8.29 8.42 2wh461 TYR 21 HA 0.11 0.53 0.56 -0.75 4.56 5.00 2wh461 TYR 21 HB2 -0.00 -0.05 -0.13 -0.04 3.06 2.83 2wh461 TYR 21 HB3 0.01 -0.11 0.11 -0.04 2.98 2.95 2wh461 TYR 21 HD2 0.01 -0.18 -0.22 -0.04 7.15 6.73 2wh461 TYR 21 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.73 2wh461 ALA 22 H 0.16 -0.27 0.30 -0.55 8.40 8.05 2wh461 ALA 22 HA 0.05 0.10 0.44 -0.75 4.34 4.19 2wh461 ALA 22 HB3 -0.27 0.05 -0.01 -0.04 1.41 1.13 2wh461 THR 23 H 0.04 -0.38 0.27 -0.55 8.28 7.66 2wh461 THR 23 HA -0.01 0.22 0.59 -0.75 4.39 4.44 2wh461 THR 23 HB -0.03 0.08 0.06 -0.04 4.32 4.39 2wh461 THR 23 HG23 -0.02 -0.04 -0.05 -0.04 1.22 1.06 2wh461 GLU 24 H -0.02 0.30 0.07 -0.55 8.60 8.40 2wh461 GLU 24 HA -0.04 0.24 0.85 -0.75 4.29 4.58 2wh461 GLU 24 HB2 -0.04 -0.05 -0.15 -0.04 2.09 1.81 2wh461 GLU 24 HB3 -0.04 -0.22 0.14 -0.04 1.99 1.83 2wh461 GLU 24 HG2 -0.11 -0.07 -0.74 -0.04 2.34 1.38 2wh461 GLU 24 HG3 -0.10 0.01 -0.19 -0.04 2.34 2.02 2wh461 LYS 25 H -0.03 0.20 0.11 -0.55 8.42 8.15 2wh461 LYS 25 HA -0.01 0.60 1.06 -0.75 4.32 5.21 2wh461 LYS 25 HB2 -0.02 -0.10 0.11 -0.04 1.87 1.82 2wh461 LYS 25 HB3 -0.01 0.12 0.02 -0.04 1.79 1.88 2wh461 LYS 25 HG2 -0.01 0.09 -0.05 -0.04 1.46 1.44 2wh461 LYS 25 HG3 -0.02 -0.14 -0.64 -0.04 1.46 0.62 2wh461 LYS 25 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.54 2wh461 LYS 25 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 2wh461 LYS 25 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 2wh461 LYS 25 HE3 -0.01 0.05 -0.04 -0.04 2.99 2.95 2wh461 ASN 26 H -0.01 0.35 0.13 -0.55 8.53 8.45 2wh461 ASN 26 HA -0.01 0.13 0.63 -0.75 4.76 4.76 2wh461 ASN 26 HB2 -0.00 0.03 -0.01 -0.04 2.88 2.86 2wh461 ASN 26 HB3 -0.00 -0.18 -0.03 -0.04 2.79 2.53 2wh461 ASN 26 HD21 -0.00 0.04 -0.05 -0.04 7.03 6.98 2wh461 ASN 26 HD22 -0.01 0.01 -0.20 -0.04 7.74 7.51 2wh461 LYS 27 H -0.00 0.26 0.01 -0.55 8.42 8.13 2wh461 LYS 27 HA -0.00 0.27 0.86 -0.75 4.32 4.69 2wh461 LYS 27 HB2 -0.00 0.10 -0.08 -0.04 1.87 1.85 2wh461 LYS 27 HB3 -0.00 -0.09 0.12 -0.04 1.79 1.78 2wh461 LYS 27 HG2 -0.01 0.02 -0.21 -0.04 1.46 1.23 2wh461 LYS 27 HG3 -0.00 -0.04 -0.08 -0.04 1.46 1.30 2wh461 LYS 27 HD2 -0.01 -0.06 -0.07 -0.04 1.69 1.51 2wh461 LYS 27 HD3 -0.01 0.25 -0.32 -0.04 1.68 1.57 2wh461 LYS 27 HE2 -0.01 0.11 -0.27 -0.04 2.99 2.78 2wh461 LYS 27 HE3 -0.01 -0.06 -0.10 -0.04 2.99 2.78 2wh461 ARG 28 H -0.00 0.03 -0.36 -0.55 8.46 7.58 2wh461 ARG 28 HA 0.00 -0.03 0.24 -0.75 4.34 3.79 2wh461 ARG 28 HB2 -0.00 0.00 -0.20 -0.04 1.90 1.67 2wh461 ARG 28 HB3 -0.00 0.00 0.01 -0.04 1.80 1.77 2wh461 ARG 28 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.58 2wh461 ARG 28 HG3 -0.00 0.06 -0.07 -0.04 1.67 1.62 2wh461 ARG 28 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 2wh461 ARG 28 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2wh461 ASN 29 H -0.00 0.05 0.24 -0.55 8.53 8.27 2wh461 ASN 29 HA 0.00 0.02 0.47 -0.75 4.76 4.50 2wh461 ASN 29 HB2 -0.00 -0.06 0.25 -0.04 2.88 3.02 2wh461 ASN 29 HB3 -0.00 -0.03 0.07 -0.04 2.79 2.79 2wh461 ASN 29 HD21 -0.00 -0.02 0.04 -0.04 7.03 7.01 2wh461 ASN 29 HD22 -0.00 0.00 0.07 -0.04 7.74 7.77 2wh461 THR 30 H -0.00 0.10 0.09 -0.55 8.28 7.91 2wh461 THR 30 HA -0.00 -0.02 0.30 -0.75 4.39 3.92 2wh461 THR 30 HB -0.00 -0.01 -0.15 -0.04 4.32 4.11 2wh461 THR 30 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 2wh461 PRO 31 HA 0.00 -0.00 0.36 -0.51 4.44 4.29 2wh461 PRO 31 HB2 0.00 -0.01 0.07 -0.04 2.28 2.30 2wh461 PRO 31 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 2wh461 PRO 31 HG2 0.00 -0.00 0.07 -0.04 2.03 2.05 2wh461 PRO 31 HG3 0.00 0.03 0.12 -0.04 2.03 2.14 2wh461 PRO 31 HD2 -0.00 0.04 0.10 -0.04 3.68 3.78 2wh461 PRO 31 HD3 0.00 0.09 0.20 -0.04 3.65 3.89 2wh461 ASN 32 H 0.00 0.28 -0.03 -0.55 8.53 8.24 2wh461 ASN 32 HA 0.00 -0.04 0.50 -0.75 4.76 4.47 2wh461 ASN 32 HB2 -0.00 0.04 -0.39 -0.04 2.88 2.49 2wh461 ASN 32 HB3 0.00 0.52 -0.07 -0.04 2.79 3.19 2wh461 ASN 32 HD21 0.00 -0.01 0.08 -0.04 7.03 7.06 2wh461 ASN 32 HD22 0.00 0.15 0.20 -0.04 7.74 8.04 2wh461 LYS 33 H 0.00 0.21 0.01 -0.55 8.42 8.09 2wh461 LYS 33 HA 0.01 -0.08 0.38 -0.75 4.32 3.88 2wh461 LYS 33 HB2 0.00 0.04 -0.08 -0.04 1.87 1.79 2wh461 LYS 33 HB3 0.00 -0.08 0.07 -0.04 1.79 1.75 2wh461 LYS 33 HG2 0.00 0.33 0.28 -0.04 1.46 2.03 2wh461 LYS 33 HG3 0.00 -0.07 0.13 -0.04 1.46 1.48 2wh461 LYS 33 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 2wh461 LYS 33 HD3 0.00 -0.05 0.03 -0.04 1.68 1.62 2wh461 LYS 33 HE2 0.01 -0.09 0.09 -0.04 2.99 2.96 2wh461 LYS 33 HE3 0.00 0.06 -0.05 -0.04 2.99 2.97 2wh461 LEU 34 H 0.01 0.07 0.15 -0.55 8.37 8.06 2wh461 LEU 34 HA 0.01 -0.00 0.32 -0.75 4.35 3.92 2wh461 LEU 34 HB2 0.01 0.32 0.53 -0.04 1.64 2.45 2wh461 LEU 34 HB3 0.01 -0.12 0.18 -0.04 1.64 1.67 2wh461 LEU 34 HG 0.01 0.00 -0.38 -0.04 1.64 1.23 2wh461 LEU 34 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 2wh461 LEU 34 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 2wh461 GLU 35 H 0.02 0.10 0.01 -0.55 8.60 8.18 2wh461 GLU 35 HA 0.01 0.04 0.37 -0.75 4.29 3.96 2wh461 GLU 35 HB2 0.01 0.31 0.16 -0.04 2.09 2.52 2wh461 GLU 35 HB3 0.01 -0.14 -0.28 -0.04 1.99 1.55 2wh461 GLU 35 HG2 0.00 -0.06 -0.12 -0.04 2.34 2.12 2wh461 GLU 35 HG3 0.01 0.09 -0.33 -0.04 2.34 2.07 2wh461 LEU 36 H 0.02 0.20 0.14 -0.55 8.37 8.19 2wh461 LEU 36 HA 0.05 0.52 1.04 -0.75 4.35 5.21 2wh461 LEU 36 HB2 0.05 -0.00 -0.06 -0.04 1.64 1.59 2wh461 LEU 36 HB3 0.03 -0.02 -0.06 -0.04 1.64 1.55 2wh461 LEU 36 HG 0.03 0.01 0.03 -0.04 1.64 1.67 2wh461 LEU 36 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.84 2wh461 LEU 36 HD23 0.02 -0.04 -0.05 -0.04 0.89 0.77 2wh461 ARG 37 H 0.09 0.61 0.23 -0.55 8.46 8.84 2wh461 ARG 37 HA 0.05 -0.06 0.63 -0.75 4.34 4.21 2wh461 ARG 37 HB2 0.02 0.04 -0.02 -0.04 1.90 1.90 2wh461 ARG 37 HB3 0.02 0.04 -0.02 -0.04 1.80 1.80 2wh461 ARG 37 HG2 -0.00 -0.07 -0.24 -0.04 1.67 1.32 2wh461 ARG 37 HG3 -0.05 0.04 -0.07 -0.04 1.67 1.55 2wh461 ARG 37 HD2 -0.04 -0.03 -0.14 -0.04 3.22 2.96 2wh461 ARG 37 HD3 -0.05 0.00 -0.09 -0.04 3.22 3.04 2wh461 LYS 38 H 0.08 0.02 0.15 -0.55 8.42 8.12 2wh461 LYS 38 HA 0.16 0.27 0.55 -0.75 4.32 4.56 2wh461 LYS 38 HB2 0.10 -0.04 0.15 -0.04 1.87 2.04 2wh461 LYS 38 HB3 0.13 -0.04 0.07 -0.04 1.79 1.91 2wh461 LYS 38 HG2 0.35 -0.07 -0.09 -0.04 1.46 1.60 2wh461 LYS 38 HG3 0.18 0.15 -0.02 -0.04 1.46 1.73 2wh461 LYS 38 HD2 0.09 -0.03 -0.01 -0.04 1.69 1.69 2wh461 LYS 38 HD3 0.09 0.01 -0.04 -0.04 1.68 1.71 2wh461 LYS 38 HE2 0.07 -0.03 0.02 -0.04 2.99 3.01 2wh461 LYS 38 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.96 2wh461 TYR 39 H 0.14 0.44 0.19 -0.55 8.29 8.50 2wh461 TYR 39 HA -0.24 0.01 0.52 -0.75 4.56 4.09 2wh461 TYR 39 HB2 -0.27 0.26 -0.17 -0.04 3.06 2.83 2wh461 TYR 39 HB3 -0.90 -0.03 -0.25 -0.04 2.98 1.76 2wh461 TYR 39 HD2 -0.73 -0.07 -0.12 -0.04 7.15 6.19 2wh461 TYR 39 HE2 -0.06 0.01 -0.02 -0.04 6.85 6.74 2wh461 CYS 40 H -0.77 0.20 0.15 -0.55 8.50 7.54 2wh461 CYS 40 HA -0.41 -0.38 0.73 -0.75 4.58 3.77 2wh461 CYS 40 HB2 -0.65 0.02 0.13 -0.04 2.97 2.43 2wh461 CYS 40 HB3 -0.42 0.07 0.17 -0.04 2.97 2.76 2wh461 PRO 41 HA 0.00 0.29 0.71 -0.51 4.44 4.94 2wh461 PRO 41 HB2 0.27 -0.28 0.24 -0.04 2.28 2.48 2wh461 PRO 41 HB3 0.16 0.13 0.04 -0.04 2.02 2.31 2wh461 PRO 41 HG2 0.02 -0.51 -0.05 -0.04 2.03 1.44 2wh461 PRO 41 HG3 0.01 0.26 -0.02 -0.04 2.03 2.25 2wh461 PRO 41 HD2 -0.05 -0.14 0.26 -0.04 3.68 3.70 2wh461 PRO 41 HD3 -0.03 0.30 0.21 -0.04 3.65 4.09 2wh461 TRP 42 H 0.42 0.14 0.14 -0.55 7.97 8.12 2wh461 TRP 42 HA -0.03 0.23 0.77 -0.75 4.62 4.83 2wh461 TRP 42 HB2 -0.00 0.04 0.20 -0.04 3.23 3.43 2wh461 TRP 42 HB3 -0.00 0.07 -0.01 -0.04 3.23 3.24 2wh461 TRP 42 HD1 0.00 -0.09 0.08 -0.04 7.22 7.18 2wh461 TRP 42 HE1 0.00 -0.13 0.07 -0.04 10.20 10.10 2wh461 TRP 42 HE3 0.01 0.02 0.07 -0.04 7.59 7.65 2wh461 TRP 42 HZ2 0.02 -0.03 0.03 -0.04 7.44 7.41 2wh461 TRP 42 HZ3 0.01 0.02 0.03 -0.04 7.13 7.15 2wh461 TRP 42 HH2 0.01 0.02 0.02 -0.04 7.19 7.20 2wh461 CYS 43 H -0.00 0.02 -0.12 -0.55 8.50 7.84 2wh461 CYS 43 HA -0.18 0.20 0.75 -0.75 4.58 4.59 2wh461 CYS 43 HB2 -0.25 0.08 0.13 -0.04 2.97 2.88 2wh461 CYS 43 HB3 -0.62 0.13 -0.06 -0.04 2.97 2.39 2wh461 ARG 44 H -0.04 0.19 -0.02 -0.55 8.46 8.04 2wh461 ARG 44 HA -0.02 0.03 0.35 -0.75 4.34 3.94 2wh461 ARG 44 HB2 -0.04 0.39 0.46 -0.04 1.90 2.66 2wh461 ARG 44 HB3 -0.02 0.05 0.11 -0.04 1.80 1.89 2wh461 ARG 44 HG2 -0.08 -0.11 -0.36 -0.04 1.67 1.09 2wh461 ARG 44 HG3 -0.05 0.02 -0.06 -0.04 1.67 1.54 2wh461 ARG 44 HD2 -0.03 0.04 0.04 -0.04 3.22 3.23 2wh461 ARG 44 HD3 -0.04 -0.04 0.03 -0.04 3.22 3.14 2wh461 LYS 45 H -0.01 -0.11 -0.68 -0.55 8.42 7.07 2wh461 LYS 45 HA 0.00 -0.15 0.34 -0.75 4.32 3.77 2wh461 LYS 45 HB2 0.09 0.21 0.19 -0.04 1.87 2.32 2wh461 LYS 45 HB3 0.15 -0.04 0.02 -0.04 1.79 1.88 2wh461 LYS 45 HG2 0.02 -0.23 -1.05 -0.04 1.46 0.15 2wh461 LYS 45 HG3 0.04 0.06 -0.19 -0.04 1.46 1.32 2wh461 LYS 45 HD2 0.01 -0.02 -0.14 -0.04 1.69 1.50 2wh461 LYS 45 HD3 0.02 -0.06 -0.19 -0.04 1.68 1.40 2wh461 LYS 45 HE2 0.03 0.00 -0.07 -0.04 2.99 2.91 2wh461 LYS 45 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 2wh461 HIS 46 H -0.12 -0.07 0.14 -0.55 8.41 7.82 2wh461 HIS 46 HA 0.03 0.06 0.06 -0.75 4.63 4.03 2wh461 HIS 46 HB2 0.00 0.13 -0.16 -0.04 3.26 3.19 2wh461 HIS 46 HB3 0.02 0.04 0.02 -0.04 3.20 3.24 2wh461 HIS 46 HD2 -0.02 -0.05 -0.12 -0.04 6.97 6.73 2wh461 HIS 46 HE1 0.01 0.04 -0.04 -0.04 7.75 7.71 2wh461 THR 47 H 0.16 0.48 0.13 -0.55 8.28 8.50 2wh461 THR 47 HA 0.05 0.21 0.66 -0.75 4.39 4.55 2wh461 THR 47 HB -0.12 0.00 -0.06 -0.04 4.32 4.10 2wh461 THR 47 HG23 -0.10 -0.13 -0.01 -0.04 1.22 0.94 2wh461 VAL 48 H -0.01 0.06 0.06 -0.55 8.24 7.80 2wh461 VAL 48 HA 0.21 0.19 0.85 -0.75 4.13 4.63 2wh461 VAL 48 HB 0.08 0.00 -0.09 -0.04 2.12 2.07 2wh461 VAL 48 HG13 0.03 0.02 -0.10 -0.04 0.97 0.88 2wh461 VAL 48 HG23 0.04 -0.01 -0.17 -0.04 0.95 0.77 2wh461 HIS 49 H -0.11 -0.07 0.07 -0.55 8.41 7.76 2wh461 HIS 49 HA 0.02 0.56 0.54 -0.75 4.63 4.99 2wh461 HIS 49 HB2 0.04 0.42 0.06 -0.04 3.26 3.75 2wh461 HIS 49 HB3 0.02 -0.14 -0.20 -0.04 3.20 2.84 2wh461 HIS 49 HD2 0.12 0.13 -0.73 -0.04 6.97 6.45 2wh461 HIS 49 HE1 0.04 0.18 -0.15 -0.04 7.75 7.78 2wh461 ARG 50 H 0.06 -0.06 0.26 -0.55 8.46 8.17 2wh461 ARG 50 HA 0.05 0.56 1.14 -0.75 4.34 5.33 2wh461 ARG 50 HB2 0.02 -0.02 0.29 -0.04 1.90 2.15 2wh461 ARG 50 HB3 0.02 -0.01 0.20 -0.04 1.80 1.97 2wh461 ARG 50 HG2 0.01 -0.14 -0.20 -0.04 1.67 1.30 2wh461 ARG 50 HG3 0.00 -0.00 0.02 -0.04 1.67 1.65 2wh461 ARG 50 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 2wh461 ARG 50 HD3 0.02 0.13 -0.14 -0.04 3.22 3.20 2wh461 GLU 51 H 0.04 0.04 0.15 -0.55 8.60 8.28 2wh461 GLU 51 HA 0.05 0.32 0.89 -0.75 4.29 4.80 2wh461 GLU 51 HB2 0.03 -0.07 0.09 -0.04 2.09 2.10 2wh461 GLU 51 HB3 0.03 -0.24 0.26 -0.04 1.99 2.01 2wh461 GLU 51 HG2 0.02 0.02 -0.01 -0.04 2.34 2.33 2wh461 GLU 51 HG3 0.02 0.11 -0.39 -0.04 2.34 2.04 2wh461 VAL 52 H 0.04 0.03 0.11 -0.55 8.24 7.86 2wh461 VAL 52 HA 0.04 -0.07 0.20 -0.75 4.13 3.55 2wh461 VAL 52 HB 0.14 0.15 0.51 -0.04 2.12 2.88 2wh461 VAL 52 HG13 0.07 -0.01 0.07 -0.04 0.97 1.05 2wh461 VAL 52 HG23 0.06 -0.08 -0.21 -0.04 0.95 0.68