============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 20 0.840 -119.831 137.104 102.312 -99.200 -91.000 TYR 22 0.840 -121.915 126.079 109.318 -99.200 -91.000 TYR 58 0.840 -138.588 131.275 102.574 -99.200 -91.000 TRP 63 1.040 -133.081 127.802 105.323 -99.200 -91.000 TRP6 63 1.020 -133.717 127.872 103.046 -99.200 -91.000 TYR 86 0.840 -113.486 102.223 108.302 -99.200 -91.000 HIS 91 0.900 -115.668 112.063 111.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wh1M1 ALA 2 HA 0.02 -0.11 0.16 -0.75 4.34 3.65 2wh1M1 ALA 2 HB3 0.02 -0.03 0.03 -0.04 1.41 1.40 2wh1M1 ARG 3 H 0.02 -0.00 0.09 -0.55 8.46 8.01 2wh1M1 ARG 3 HA 0.04 0.36 0.81 -0.75 4.34 4.79 2wh1M1 ARG 3 HB2 0.03 0.05 -0.02 -0.04 1.90 1.91 2wh1M1 ARG 3 HB3 0.02 -0.02 -0.04 -0.04 1.80 1.72 2wh1M1 ARG 3 HG2 0.02 -0.08 0.04 -0.04 1.67 1.61 2wh1M1 ARG 3 HG3 0.02 -0.01 -0.12 -0.04 1.67 1.53 2wh1M1 ARG 3 HD2 0.02 -0.07 -0.03 -0.04 3.22 3.09 2wh1M1 ARG 3 HD3 0.02 0.10 -0.09 -0.04 3.22 3.21 2wh1M1 ILE 4 H 0.04 0.28 0.04 -0.55 8.25 8.06 2wh1M1 ILE 4 HA 0.03 0.11 0.62 -0.75 4.18 4.19 2wh1M1 ILE 4 HB 0.06 -0.13 0.06 -0.04 1.89 1.84 2wh1M1 ILE 4 HG12 0.04 0.04 -0.03 -0.04 1.49 1.50 2wh1M1 ILE 4 HG13 0.04 0.11 -0.75 -0.04 1.21 0.57 2wh1M1 ILE 4 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.80 2wh1M1 ILE 4 HD13 0.05 -0.02 -0.15 -0.04 0.88 0.72 2wh1M1 ALA 5 H 0.06 0.13 0.13 -0.55 8.40 8.17 2wh1M1 ALA 5 HA 0.06 0.15 0.56 -0.75 4.34 4.35 2wh1M1 ALA 5 HB3 0.08 -0.01 0.13 -0.04 1.41 1.57 2wh1M1 GLY 6 H 0.05 0.12 0.18 -0.55 8.43 8.23 2wh1M1 GLY 6 HA2 0.03 0.08 0.40 -0.51 4.01 4.00 2wh1M1 GLY 6 HA3 0.03 -0.10 0.39 -0.51 4.01 3.82 2wh1M1 VAL 7 H 0.03 -0.05 0.12 -0.55 8.24 7.78 2wh1M1 VAL 7 HA 0.02 0.23 0.81 -0.75 4.13 4.44 2wh1M1 VAL 7 HB 0.01 -0.05 0.04 -0.04 2.12 2.08 2wh1M1 VAL 7 HG13 0.01 0.01 0.11 -0.04 0.97 1.05 2wh1M1 VAL 7 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.73 2wh1M1 GLU 8 H 0.04 0.23 0.05 -0.55 8.60 8.38 2wh1M1 GLU 8 HA 0.03 0.07 0.58 -0.75 4.29 4.22 2wh1M1 GLU 8 HB2 0.07 -0.08 0.13 -0.04 2.09 2.16 2wh1M1 GLU 8 HB3 0.08 0.21 0.10 -0.04 1.99 2.34 2wh1M1 GLU 8 HG2 0.07 0.09 0.05 -0.04 2.34 2.51 2wh1M1 GLU 8 HG3 0.04 -0.00 -0.01 -0.04 2.34 2.33 2wh1M1 ILE 9 H 0.06 0.10 0.06 -0.55 8.25 7.92 2wh1M1 ILE 9 HA 0.06 0.31 0.60 -0.75 4.18 4.38 2wh1M1 ILE 9 HB 0.03 -0.10 0.01 -0.04 1.89 1.79 2wh1M1 ILE 9 HG12 0.03 -0.10 -0.26 -0.04 1.49 1.12 2wh1M1 ILE 9 HG13 0.03 0.21 -0.12 -0.04 1.21 1.29 2wh1M1 ILE 9 HG23 0.04 0.05 -0.34 -0.04 0.93 0.63 2wh1M1 ILE 9 HD13 0.02 -0.10 -0.50 -0.04 0.88 0.27 2wh1M1 PRO 10 HA 0.18 0.05 0.71 -0.51 4.44 4.86 2wh1M1 PRO 10 HB2 0.04 -0.11 -0.01 -0.04 2.28 2.16 2wh1M1 PRO 10 HB3 0.25 0.08 0.08 -0.04 2.02 2.39 2wh1M1 PRO 10 HG2 0.04 0.01 0.01 -0.04 2.03 2.05 2wh1M1 PRO 10 HG3 0.05 0.06 -0.23 -0.04 2.03 1.86 2wh1M1 PRO 10 HD2 0.06 0.33 0.15 -0.04 3.68 4.18 2wh1M1 PRO 10 HD3 0.10 0.08 -0.03 -0.04 3.65 3.76 2wh1M1 ARG 11 H 0.09 0.18 0.17 -0.55 8.46 8.35 2wh1M1 ARG 11 HA 0.03 0.20 0.75 -0.75 4.34 4.56 2wh1M1 ARG 11 HB2 0.04 -0.02 -0.08 -0.04 1.90 1.80 2wh1M1 ARG 11 HB3 0.03 -0.09 0.02 -0.04 1.80 1.71 2wh1M1 ARG 11 HG2 0.03 0.26 -0.17 -0.04 1.67 1.75 2wh1M1 ARG 11 HG3 0.04 -0.02 -0.80 -0.04 1.67 0.86 2wh1M1 ARG 11 HD2 0.03 -0.06 -0.11 -0.04 3.22 3.03 2wh1M1 ARG 11 HD3 0.02 -0.05 -0.07 -0.04 3.22 3.08 2wh1M1 ASN 12 H 0.02 0.19 0.05 -0.55 8.53 8.25 2wh1M1 ASN 12 HA 0.01 -0.04 0.36 -0.75 4.76 4.34 2wh1M1 ASN 12 HB2 0.03 0.20 -0.08 -0.04 2.88 2.98 2wh1M1 ASN 12 HB3 0.02 -0.01 0.19 -0.04 2.79 2.94 2wh1M1 ASN 12 HD21 0.02 0.04 -0.08 -0.04 7.03 6.96 2wh1M1 ASN 12 HD22 0.03 0.06 -0.23 -0.04 7.74 7.56 2wh1M1 LYS 13 H 0.01 0.02 -0.69 -0.55 8.42 7.21 2wh1M1 LYS 13 HA 0.00 0.24 0.87 -0.75 4.32 4.68 2wh1M1 LYS 13 HB2 -0.02 0.03 -0.11 -0.04 1.87 1.73 2wh1M1 LYS 13 HB3 -0.03 -0.18 0.12 -0.04 1.79 1.66 2wh1M1 LYS 13 HG2 0.02 0.02 -0.00 -0.04 1.46 1.45 2wh1M1 LYS 13 HG3 0.04 0.13 -0.16 -0.04 1.46 1.42 2wh1M1 LYS 13 HD2 0.06 0.02 -0.04 -0.04 1.69 1.68 2wh1M1 LYS 13 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 2wh1M1 LYS 13 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 2wh1M1 LYS 13 HE3 0.08 0.04 -0.01 -0.04 2.99 3.05 2wh1M1 ARG 14 H -0.03 0.13 0.09 -0.55 8.46 8.09 2wh1M1 ARG 14 HA -0.01 0.29 0.54 -0.75 4.34 4.40 2wh1M1 ARG 14 HB2 -0.03 -0.16 0.07 -0.04 1.90 1.74 2wh1M1 ARG 14 HB3 -0.02 0.14 -0.08 -0.04 1.80 1.81 2wh1M1 ARG 14 HG2 -0.01 0.08 -0.07 -0.04 1.67 1.63 2wh1M1 ARG 14 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.61 2wh1M1 ARG 14 HD2 -0.01 0.16 0.09 -0.04 3.22 3.43 2wh1M1 ARG 14 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2wh1M1 VAL 15 H -0.01 0.65 0.14 -0.55 8.24 8.47 2wh1M1 VAL 15 HA -0.02 0.02 0.25 -0.75 4.13 3.62 2wh1M1 VAL 15 HB 0.01 -0.02 -0.08 -0.04 2.12 1.99 2wh1M1 VAL 15 HG13 0.00 0.05 -0.09 -0.04 0.97 0.89 2wh1M1 VAL 15 HG23 -0.00 0.08 0.02 -0.04 0.95 1.02 2wh1M1 ASP 16 H -0.02 0.22 -0.27 -0.55 8.40 7.79 2wh1M1 ASP 16 HA -0.00 0.13 0.29 -0.75 4.63 4.30 2wh1M1 ASP 16 HB2 -0.01 0.00 -0.04 -0.04 2.71 2.62 2wh1M1 ASP 16 HB3 -0.00 0.00 0.04 -0.04 2.70 2.70 2wh1M1 VAL 17 H -0.06 0.23 -0.20 -0.55 8.24 7.65 2wh1M1 VAL 17 HA -0.09 0.12 0.65 -0.75 4.13 4.05 2wh1M1 VAL 17 HB -0.11 0.04 0.02 -0.04 2.12 2.03 2wh1M1 VAL 17 HG13 -0.14 0.00 0.00 -0.04 0.97 0.80 2wh1M1 VAL 17 HG23 -0.04 -0.01 -0.05 -0.04 0.95 0.81 2wh1M1 ALA 18 H -0.11 0.36 -0.26 -0.55 8.40 7.84 2wh1M1 ALA 18 HA -0.46 0.02 0.36 -0.75 4.34 3.50 2wh1M1 ALA 18 HB3 -0.07 0.03 -0.12 -0.04 1.41 1.21 2wh1M1 LEU 19 H -0.05 0.42 -0.26 -0.55 8.37 7.93 2wh1M1 LEU 19 HA 0.03 0.07 0.17 -0.75 4.35 3.87 2wh1M1 LEU 19 HB2 0.01 0.07 -0.06 -0.04 1.64 1.62 2wh1M1 LEU 19 HB3 0.05 -0.04 -0.21 -0.04 1.64 1.40 2wh1M1 LEU 19 HG 0.09 -0.00 -0.06 -0.04 1.64 1.62 2wh1M1 LEU 19 HD13 0.09 -0.00 -0.08 -0.04 0.93 0.89 2wh1M1 LEU 19 HD23 0.03 0.04 -0.05 -0.04 0.89 0.86 2wh1M1 THR 20 H -0.10 0.15 -0.80 -0.55 8.28 6.98 2wh1M1 THR 20 HA -0.00 0.04 0.16 -0.75 4.39 3.84 2wh1M1 THR 20 HB -0.13 0.10 0.02 -0.04 4.32 4.27 2wh1M1 THR 20 HG23 0.06 -0.06 0.02 -0.04 1.22 1.19 2wh1M1 TYR 21 H -0.05 0.43 -0.40 -0.55 8.29 7.72 2wh1M1 TYR 21 HA 0.03 -0.03 0.37 -0.75 4.56 4.17 2wh1M1 TYR 21 HB2 0.02 0.23 0.17 -0.04 3.06 3.45 2wh1M1 TYR 21 HB3 0.02 -0.10 0.15 -0.04 2.98 3.00 2wh1M1 TYR 21 HD2 0.02 -0.03 -0.05 -0.04 7.15 7.04 2wh1M1 TYR 21 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78 2wh1M1 ILE 22 H 0.13 1.09 0.13 -0.55 8.25 9.05 2wh1M1 ILE 22 HA 0.11 -0.04 0.61 -0.75 4.18 4.11 2wh1M1 ILE 22 HB 0.06 0.10 -0.04 -0.04 1.89 1.97 2wh1M1 ILE 22 HG12 0.10 -0.04 0.02 -0.04 1.49 1.52 2wh1M1 ILE 22 HG13 0.10 0.12 -0.73 -0.04 1.21 0.67 2wh1M1 ILE 22 HG23 0.09 -0.02 -0.08 -0.04 0.93 0.88 2wh1M1 ILE 22 HD13 0.09 -0.03 -0.08 -0.04 0.88 0.82 2wh1M1 TYR 23 H 0.19 0.06 0.16 -0.55 8.29 8.15 2wh1M1 TYR 23 HA -0.01 0.14 0.60 -0.75 4.56 4.54 2wh1M1 TYR 23 HB2 0.00 0.06 0.17 -0.04 3.06 3.25 2wh1M1 TYR 23 HB3 0.00 -0.20 0.18 -0.04 2.98 2.92 2wh1M1 TYR 23 HD2 -0.01 -0.07 -0.04 -0.04 7.15 6.99 2wh1M1 TYR 23 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 2wh1M1 GLY 24 H -0.33 0.21 0.19 -0.55 8.43 7.95 2wh1M1 GLY 24 HA2 -0.36 -0.01 0.31 -0.51 4.01 3.44 2wh1M1 GLY 24 HA3 -0.21 0.20 0.83 -0.51 4.01 4.32 2wh1M1 ILE 25 H -0.10 0.49 -0.19 -0.55 8.25 7.89 2wh1M1 ILE 25 HA -0.29 0.10 0.96 -0.75 4.18 4.20 2wh1M1 ILE 25 HB -0.00 0.11 -0.03 -0.04 1.89 1.92 2wh1M1 ILE 25 HG12 0.13 0.01 -0.16 -0.04 1.49 1.43 2wh1M1 ILE 25 HG13 -0.09 0.03 -0.12 -0.04 1.21 0.99 2wh1M1 ILE 25 HG23 -0.00 -0.04 -0.52 -0.04 0.93 0.33 2wh1M1 ILE 25 HD13 -0.01 -0.03 -0.62 -0.04 0.88 0.18 2wh1M1 GLY 26 H -0.19 0.07 0.09 -0.55 8.43 7.85 2wh1M1 GLY 26 HA2 -0.05 0.31 0.87 -0.51 4.01 4.63 2wh1M1 GLY 26 HA3 -0.09 -0.01 0.30 -0.51 4.01 3.71 2wh1M1 LYS 27 H -0.04 0.22 0.15 -0.55 8.42 8.19 2wh1M1 LYS 27 HA -0.02 0.14 0.33 -0.75 4.32 4.01 2wh1M1 LYS 27 HB2 -0.02 0.05 0.15 -0.04 1.87 2.02 2wh1M1 LYS 27 HB3 -0.02 -0.01 0.08 -0.04 1.79 1.80 2wh1M1 LYS 27 HG2 -0.01 0.04 0.01 -0.04 1.46 1.45 2wh1M1 LYS 27 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.35 2wh1M1 LYS 27 HD2 -0.01 -0.00 0.09 -0.04 1.69 1.72 2wh1M1 LYS 27 HD3 -0.02 0.03 0.02 -0.04 1.68 1.66 2wh1M1 LYS 27 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 2wh1M1 LYS 27 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2wh1M1 ALA 28 H -0.05 0.06 -0.29 -0.55 8.40 7.57 2wh1M1 ALA 28 HA -0.02 0.12 0.43 -0.75 4.34 4.12 2wh1M1 ALA 28 HB3 -0.06 0.01 0.08 -0.04 1.41 1.39 2wh1M1 ARG 29 H -0.16 0.04 -0.03 -0.55 8.46 7.76 2wh1M1 ARG 29 HA -0.07 0.05 0.35 -0.75 4.34 3.93 2wh1M1 ARG 29 HB2 -0.40 -0.21 0.18 -0.04 1.90 1.43 2wh1M1 ARG 29 HB3 -0.74 0.08 0.15 -0.04 1.80 1.25 2wh1M1 ARG 29 HG2 -1.03 0.02 0.07 -0.04 1.67 0.69 2wh1M1 ARG 29 HG3 -0.44 -0.09 0.07 -0.04 1.67 1.17 2wh1M1 ARG 29 HD2 -0.66 0.03 0.14 -0.04 3.22 2.69 2wh1M1 ARG 29 HD3 -1.73 0.08 0.12 -0.04 3.22 1.65 2wh1M1 ALA 30 H -0.01 0.08 -1.39 -0.55 8.40 6.53 2wh1M1 ALA 30 HA 0.08 0.10 0.50 -0.75 4.34 4.27 2wh1M1 ALA 30 HB3 0.00 0.10 0.04 -0.04 1.41 1.51 2wh1M1 LYS 31 H 0.03 0.47 0.19 -0.55 8.42 8.56 2wh1M1 LYS 31 HA 0.04 0.03 0.39 -0.75 4.32 4.02 2wh1M1 LYS 31 HB2 0.03 0.09 0.12 -0.04 1.87 2.06 2wh1M1 LYS 31 HB3 0.02 -0.02 0.15 -0.04 1.79 1.90 2wh1M1 LYS 31 HG2 0.01 -0.04 0.06 -0.04 1.46 1.45 2wh1M1 LYS 31 HG3 0.01 0.06 0.13 -0.04 1.46 1.62 2wh1M1 LYS 31 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 2wh1M1 LYS 31 HD3 0.01 -0.00 0.04 -0.04 1.68 1.68 2wh1M1 LYS 31 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 2wh1M1 LYS 31 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 2wh1M1 GLU 32 H 0.12 0.14 -1.09 -0.55 8.60 7.23 2wh1M1 GLU 32 HA 0.12 0.07 0.52 -0.75 4.29 4.24 2wh1M1 GLU 32 HB2 0.16 0.19 0.03 -0.04 2.09 2.43 2wh1M1 GLU 32 HB3 0.45 0.10 0.00 -0.04 1.99 2.50 2wh1M1 GLU 32 HG2 0.17 -0.02 0.01 -0.04 2.34 2.46 2wh1M1 GLU 32 HG3 0.26 -0.02 -0.05 -0.04 2.34 2.49 2wh1M1 ALA 33 H 0.31 0.47 -0.05 -0.55 8.40 8.57 2wh1M1 ALA 33 HA 0.22 0.03 0.56 -0.75 4.34 4.39 2wh1M1 ALA 33 HB3 0.41 0.04 0.14 -0.04 1.41 1.97 2wh1M1 LEU 34 H 0.08 0.16 -0.75 -0.55 8.37 7.31 2wh1M1 LEU 34 HA 0.02 0.15 0.67 -0.75 4.35 4.43 2wh1M1 LEU 34 HB2 0.03 0.01 0.02 -0.04 1.64 1.66 2wh1M1 LEU 34 HB3 0.01 0.12 0.04 -0.04 1.64 1.78 2wh1M1 LEU 34 HG 0.06 0.20 -0.19 -0.04 1.64 1.67 2wh1M1 LEU 34 HD13 0.02 -0.05 -0.10 -0.04 0.93 0.75 2wh1M1 LEU 34 HD23 0.03 0.03 -0.20 -0.04 0.89 0.71 2wh1M1 GLU 35 H -0.01 0.29 -0.19 -0.55 8.60 8.14 2wh1M1 GLU 35 HA -0.03 0.14 0.68 -0.75 4.29 4.32 2wh1M1 GLU 35 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.06 2wh1M1 GLU 35 HB3 -0.00 0.06 0.12 -0.04 1.99 2.12 2wh1M1 GLU 35 HG2 0.01 0.19 0.23 -0.04 2.34 2.73 2wh1M1 GLU 35 HG3 -0.07 -0.13 0.12 -0.04 2.34 2.22 2wh1M1 LYS 36 H -0.16 0.24 0.01 -0.55 8.42 7.96 2wh1M1 LYS 36 HA -0.21 0.11 0.44 -0.75 4.32 3.90 2wh1M1 LYS 36 HB2 -1.02 0.00 0.08 -0.04 1.87 0.89 2wh1M1 LYS 36 HB3 -0.80 0.02 0.02 -0.04 1.79 1.00 2wh1M1 LYS 36 HG2 -0.16 0.06 0.11 -0.04 1.46 1.43 2wh1M1 LYS 36 HG3 -0.27 0.01 0.02 -0.04 1.46 1.17 2wh1M1 LYS 36 HD2 -0.13 -0.00 -0.04 -0.04 1.69 1.47 2wh1M1 LYS 36 HD3 -0.06 -0.01 -0.00 -0.04 1.68 1.57 2wh1M1 LYS 36 HE2 -0.22 0.02 0.04 -0.04 2.99 2.78 2wh1M1 LYS 36 HE3 -0.08 -0.01 0.01 -0.04 2.99 2.86 2wh1M1 THR 37 H -0.19 0.17 -0.40 -0.55 8.28 7.32 2wh1M1 THR 37 HA -0.13 0.11 0.51 -0.75 4.39 4.14 2wh1M1 THR 37 HB -0.02 -0.04 -0.05 -0.04 4.32 4.17 2wh1M1 THR 37 HG23 -0.03 -0.01 0.07 -0.04 1.22 1.21 2wh1M1 GLY 38 H -0.09 -0.01 -0.96 -0.55 8.43 6.84 2wh1M1 GLY 38 HA2 -0.04 0.08 0.23 -0.51 4.01 3.77 2wh1M1 GLY 38 HA3 -0.04 -0.00 0.26 -0.51 4.01 3.71 2wh1M1 ILE 39 H -0.02 0.39 -0.03 -0.55 8.25 8.05 2wh1M1 ILE 39 HA -0.01 0.12 0.97 -0.75 4.18 4.51 2wh1M1 ILE 39 HB 0.00 -0.03 -0.05 -0.04 1.89 1.78 2wh1M1 ILE 39 HG12 -0.01 -0.03 -0.11 -0.04 1.49 1.30 2wh1M1 ILE 39 HG13 -0.01 0.12 -0.53 -0.04 1.21 0.74 2wh1M1 ILE 39 HG23 0.00 0.02 -0.13 -0.04 0.93 0.78 2wh1M1 ILE 39 HD13 0.01 -0.00 -0.04 -0.04 0.88 0.80 2wh1M1 ASN 40 H -0.00 0.10 0.11 -0.55 8.53 8.19 2wh1M1 ASN 40 HA -0.00 0.15 0.51 -0.75 4.76 4.66 2wh1M1 ASN 40 HB2 -0.00 0.06 0.09 -0.04 2.88 2.98 2wh1M1 ASN 40 HB3 -0.00 -0.03 0.11 -0.04 2.79 2.82 2wh1M1 ASN 40 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 2wh1M1 ASN 40 HD22 -0.00 -0.00 -0.06 -0.04 7.74 7.63 2wh1M1 PRO 41 HA -0.00 0.06 0.40 -0.51 4.44 4.40 2wh1M1 PRO 41 HB2 -0.00 -0.05 0.14 -0.04 2.28 2.32 2wh1M1 PRO 41 HB3 -0.00 -0.04 0.05 -0.04 2.02 1.99 2wh1M1 PRO 41 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 2wh1M1 PRO 41 HG3 0.00 0.10 0.07 -0.04 2.03 2.16 2wh1M1 PRO 41 HD2 -0.00 0.05 0.22 -0.04 3.68 3.90 2wh1M1 PRO 41 HD3 -0.00 0.30 0.28 -0.04 3.65 4.19 2wh1M1 ALA 42 H -0.00 0.13 -0.02 -0.55 8.40 7.96 2wh1M1 ALA 42 HA -0.01 -0.01 0.29 -0.75 4.34 3.87 2wh1M1 ALA 42 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 2wh1M1 THR 43 H -0.00 0.06 -0.43 -0.55 8.28 7.36 2wh1M1 THR 43 HA -0.00 -0.06 0.36 -0.75 4.39 3.94 2wh1M1 THR 43 HB 0.00 0.11 0.03 -0.04 4.32 4.42 2wh1M1 THR 43 HG23 -0.00 -0.04 0.03 -0.04 1.22 1.17 2wh1M1 ARG 44 H 0.00 0.04 0.20 -0.55 8.46 8.14 2wh1M1 ARG 44 HA -0.00 0.28 0.50 -0.75 4.34 4.36 2wh1M1 ARG 44 HB2 0.00 -0.04 0.10 -0.04 1.90 1.92 2wh1M1 ARG 44 HB3 0.00 -0.14 0.03 -0.04 1.80 1.66 2wh1M1 ARG 44 HG2 0.00 -0.01 0.09 -0.04 1.67 1.71 2wh1M1 ARG 44 HG3 0.00 0.01 0.00 -0.04 1.67 1.65 2wh1M1 ARG 44 HD2 0.00 0.09 -0.30 -0.04 3.22 2.97 2wh1M1 ARG 44 HD3 -0.00 0.07 -0.41 -0.04 3.22 2.83 2wh1M1 VAL 45 H 0.00 0.52 0.21 -0.55 8.24 8.42 2wh1M1 VAL 45 HA 0.01 0.14 0.39 -0.75 4.13 3.92 2wh1M1 VAL 45 HB 0.01 -0.21 -0.01 -0.04 2.12 1.87 2wh1M1 VAL 45 HG13 0.02 0.10 0.07 -0.04 0.97 1.12 2wh1M1 VAL 45 HG23 -0.00 0.03 -0.20 -0.04 0.95 0.73 2wh1M1 LYS 46 H 0.01 -0.03 -0.39 -0.55 8.42 7.46 2wh1M1 LYS 46 HA 0.01 0.17 0.50 -0.75 4.32 4.25 2wh1M1 LYS 46 HB2 0.01 0.05 0.08 -0.04 1.87 1.97 2wh1M1 LYS 46 HB3 0.01 -0.13 0.12 -0.04 1.79 1.75 2wh1M1 LYS 46 HG2 0.01 -0.08 -0.01 -0.04 1.46 1.33 2wh1M1 LYS 46 HG3 0.01 0.08 -0.18 -0.04 1.46 1.33 2wh1M1 LYS 46 HD2 0.01 0.00 -0.02 -0.04 1.69 1.63 2wh1M1 LYS 46 HD3 0.01 0.02 -0.04 -0.04 1.68 1.62 2wh1M1 LYS 46 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 2wh1M1 LYS 46 HE3 0.01 0.04 0.04 -0.04 2.99 3.04 2wh1M1 ASP 47 H 0.01 0.30 -0.47 -0.55 8.40 7.69 2wh1M1 ASP 47 HA 0.01 0.14 0.69 -0.75 4.63 4.70 2wh1M1 ASP 47 HB2 0.00 -0.04 0.04 -0.04 2.71 2.68 2wh1M1 ASP 47 HB3 0.00 0.07 -0.05 -0.04 2.70 2.69 2wh1M1 LEU 48 H 0.01 0.32 -0.07 -0.55 8.37 8.08 2wh1M1 LEU 48 HA 0.00 0.03 0.67 -0.75 4.35 4.30 2wh1M1 LEU 48 HB2 0.00 -0.05 -0.05 -0.04 1.64 1.50 2wh1M1 LEU 48 HB3 0.00 0.13 -0.13 -0.04 1.64 1.61 2wh1M1 LEU 48 HG 0.01 0.01 -0.07 -0.04 1.64 1.55 2wh1M1 LEU 48 HD13 0.01 0.02 -0.15 -0.04 0.93 0.77 2wh1M1 LEU 48 HD23 0.01 0.10 -0.16 -0.04 0.89 0.80 2wh1M1 THR 49 H 0.00 0.14 0.10 -0.55 8.28 7.97 2wh1M1 THR 49 HA 0.00 0.05 0.38 -0.75 4.39 4.06 2wh1M1 THR 49 HB 0.00 -0.10 0.13 -0.04 4.32 4.31 2wh1M1 THR 49 HG23 0.00 -0.16 0.04 -0.04 1.22 1.06 2wh1M1 GLU 50 H 0.00 0.15 0.19 -0.55 8.60 8.40 2wh1M1 GLU 50 HA 0.01 0.19 0.44 -0.75 4.29 4.17 2wh1M1 GLU 50 HB2 0.00 -0.05 0.13 -0.04 2.09 2.13 2wh1M1 GLU 50 HB3 0.00 0.06 0.09 -0.04 1.99 2.11 2wh1M1 GLU 50 HG2 0.00 -0.07 0.13 -0.04 2.34 2.37 2wh1M1 GLU 50 HG3 0.00 0.03 0.07 -0.04 2.34 2.40 2wh1M1 ALA 51 H 0.00 0.00 -0.27 -0.55 8.40 7.59 2wh1M1 ALA 51 HA 0.00 0.12 0.59 -0.75 4.34 4.30 2wh1M1 ALA 51 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 2wh1M1 GLU 52 H 0.00 -0.03 -0.17 -0.55 8.60 7.85 2wh1M1 GLU 52 HA -0.00 0.08 0.29 -0.75 4.29 3.90 2wh1M1 GLU 52 HB2 0.00 0.06 -0.09 -0.04 2.09 2.02 2wh1M1 GLU 52 HB3 0.00 0.07 -0.16 -0.04 1.99 1.86 2wh1M1 GLU 52 HG2 -0.00 0.12 0.04 -0.04 2.34 2.45 2wh1M1 GLU 52 HG3 -0.00 -0.11 0.06 -0.04 2.34 2.24 2wh1M1 VAL 53 H 0.01 0.35 -0.63 -0.55 8.24 7.42 2wh1M1 VAL 53 HA 0.02 0.08 0.50 -0.75 4.13 3.98 2wh1M1 VAL 53 HB 0.01 0.08 0.11 -0.04 2.12 2.28 2wh1M1 VAL 53 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.83 2wh1M1 VAL 53 HG23 0.01 0.05 -0.05 -0.04 0.95 0.93 2wh1M1 VAL 54 H 0.01 0.38 0.08 -0.55 8.24 8.16 2wh1M1 VAL 54 HA 0.01 0.04 0.41 -0.75 4.13 3.85 2wh1M1 VAL 54 HB 0.01 -0.04 0.24 -0.04 2.12 2.29 2wh1M1 VAL 54 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 2wh1M1 VAL 54 HG23 0.01 0.15 0.17 -0.04 0.95 1.24 2wh1M1 ARG 55 H 0.01 0.85 -0.03 -0.55 8.46 8.73 2wh1M1 ARG 55 HA 0.01 -0.05 0.33 -0.75 4.34 3.87 2wh1M1 ARG 55 HB2 -0.00 -0.06 0.00 -0.04 1.90 1.80 2wh1M1 ARG 55 HB3 0.00 0.13 0.02 -0.04 1.80 1.91 2wh1M1 ARG 55 HG2 -0.02 -0.01 -0.11 -0.04 1.67 1.49 2wh1M1 ARG 55 HG3 -0.02 -0.08 0.00 -0.04 1.67 1.54 2wh1M1 ARG 55 HD2 -0.01 -0.17 -0.10 -0.04 3.22 2.91 2wh1M1 ARG 55 HD3 -0.02 0.15 -0.01 -0.04 3.22 3.31 2wh1M1 LEU 56 H 0.02 0.37 -0.42 -0.55 8.37 7.78 2wh1M1 LEU 56 HA 0.05 -0.04 0.41 -0.75 4.35 4.01 2wh1M1 LEU 56 HB2 0.03 0.24 0.21 -0.04 1.64 2.08 2wh1M1 LEU 56 HB3 0.03 0.14 0.15 -0.04 1.64 1.92 2wh1M1 LEU 56 HG 0.04 -0.01 -0.05 -0.04 1.64 1.58 2wh1M1 LEU 56 HD13 0.08 -0.03 -0.15 -0.04 0.93 0.78 2wh1M1 LEU 56 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 2wh1M1 ARG 57 H 0.03 0.68 -0.09 -0.55 8.46 8.53 2wh1M1 ARG 57 HA 0.04 -0.09 0.41 -0.75 4.34 3.94 2wh1M1 ARG 57 HB2 0.03 0.06 0.14 -0.04 1.90 2.08 2wh1M1 ARG 57 HB3 0.02 0.16 0.24 -0.04 1.80 2.17 2wh1M1 ARG 57 HG2 0.01 -0.03 -0.14 -0.04 1.67 1.47 2wh1M1 ARG 57 HG3 0.02 -0.08 0.01 -0.04 1.67 1.58 2wh1M1 ARG 57 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 2wh1M1 ARG 57 HD3 0.02 0.04 0.05 -0.04 3.22 3.29 2wh1M1 GLU 58 H 0.02 0.67 -0.08 -0.55 8.60 8.67 2wh1M1 GLU 58 HA -0.00 -0.03 0.27 -0.75 4.29 3.77 2wh1M1 GLU 58 HB2 0.03 0.05 0.14 -0.04 2.09 2.27 2wh1M1 GLU 58 HB3 0.01 -0.07 0.00 -0.04 1.99 1.89 2wh1M1 GLU 58 HG2 0.01 0.27 -0.10 -0.04 2.34 2.48 2wh1M1 GLU 58 HG3 0.01 -0.11 -0.08 -0.04 2.34 2.12 2wh1M1 TYR 59 H 0.10 0.41 -0.09 -0.55 8.29 8.17 2wh1M1 TYR 59 HA -0.15 -0.01 0.38 -0.75 4.56 4.02 2wh1M1 TYR 59 HB2 -0.09 0.05 0.09 -0.04 3.06 3.07 2wh1M1 TYR 59 HB3 -0.10 0.01 0.19 -0.04 2.98 3.04 2wh1M1 TYR 59 HD2 -0.14 0.03 0.03 -0.04 7.15 7.03 2wh1M1 TYR 59 HE2 -0.16 -0.02 -0.05 -0.04 6.85 6.57 2wh1M1 VAL 60 H 0.06 0.37 0.01 -0.55 8.24 8.13 2wh1M1 VAL 60 HA -0.39 -0.08 0.33 -0.75 4.13 3.24 2wh1M1 VAL 60 HB 0.05 0.06 0.17 -0.04 2.12 2.35 2wh1M1 VAL 60 HG13 0.23 -0.03 -0.18 -0.04 0.97 0.96 2wh1M1 VAL 60 HG23 0.17 0.02 0.09 -0.04 0.95 1.19 2wh1M1 GLU 61 H -0.02 0.57 -0.01 -0.55 8.60 8.60 2wh1M1 GLU 61 HA 0.02 -0.13 0.29 -0.75 4.29 3.71 2wh1M1 GLU 61 HB2 0.01 -0.06 0.07 -0.04 2.09 2.07 2wh1M1 GLU 61 HB3 -0.02 0.15 0.00 -0.04 1.99 2.09 2wh1M1 GLU 61 HG2 -0.01 0.01 -0.12 -0.04 2.34 2.18 2wh1M1 GLU 61 HG3 0.02 -0.12 0.09 -0.04 2.34 2.28 2wh1M1 ASN 62 H -0.19 0.44 -0.39 -0.55 8.53 7.85 2wh1M1 ASN 62 HA -0.09 0.11 0.96 -0.75 4.76 4.99 2wh1M1 ASN 62 HB2 -0.15 0.07 0.13 -0.04 2.88 2.88 2wh1M1 ASN 62 HB3 -0.10 -0.11 0.02 -0.04 2.79 2.56 2wh1M1 ASN 62 HD21 -0.03 -0.17 -0.04 -0.04 7.03 6.75 2wh1M1 ASN 62 HD22 -0.07 0.63 0.15 -0.04 7.74 8.40 2wh1M1 THR 63 H -0.58 0.86 0.26 -0.55 8.28 8.27 2wh1M1 THR 63 HA -0.51 -0.08 0.38 -0.75 4.39 3.42 2wh1M1 THR 63 HB -2.15 -0.00 0.10 -0.04 4.32 2.23 2wh1M1 THR 63 HG23 -1.27 -0.04 -0.11 -0.04 1.22 -0.24 2wh1M1 TRP 64 H -0.82 0.24 -0.16 -0.55 7.97 6.69 2wh1M1 TRP 64 HA -0.06 0.17 0.84 -0.75 4.62 4.82 2wh1M1 TRP 64 HB2 -0.06 -0.20 0.23 -0.04 3.23 3.17 2wh1M1 TRP 64 HB3 -0.07 -0.01 -0.01 -0.04 3.23 3.11 2wh1M1 TRP 64 HD1 -0.06 0.04 -0.40 -0.04 7.22 6.75 2wh1M1 TRP 64 HE1 -0.06 -0.05 -0.09 -0.04 10.20 9.95 2wh1M1 TRP 64 HE3 -0.06 0.01 -0.06 -0.04 7.59 7.44 2wh1M1 TRP 64 HZ2 -0.00 0.05 0.05 -0.04 7.44 7.49 2wh1M1 TRP 64 HZ3 0.01 -0.04 -0.03 -0.04 7.13 7.03 2wh1M1 TRP 64 HH2 0.08 -0.07 0.02 -0.04 7.19 7.18 2wh1M1 LYS 65 H 0.24 0.09 0.17 -0.55 8.42 8.37 2wh1M1 LYS 65 HA 0.12 0.23 0.84 -0.75 4.32 4.75 2wh1M1 LYS 65 HB2 0.07 0.03 0.05 -0.04 1.87 1.99 2wh1M1 LYS 65 HB3 0.04 -0.04 0.04 -0.04 1.79 1.79 2wh1M1 LYS 65 HG2 0.04 -0.05 -0.08 -0.04 1.46 1.32 2wh1M1 LYS 65 HG3 0.06 -0.15 0.03 -0.04 1.46 1.36 2wh1M1 LYS 65 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 2wh1M1 LYS 65 HD3 0.05 0.12 -0.02 -0.04 1.68 1.79 2wh1M1 LYS 65 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.95 2wh1M1 LYS 65 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 2wh1M1 LEU 66 H 0.09 0.12 0.11 -0.55 8.37 8.15 2wh1M1 LEU 66 HA 0.01 0.23 0.81 -0.75 4.35 4.65 2wh1M1 LEU 66 HB2 0.11 -0.03 0.12 -0.04 1.64 1.80 2wh1M1 LEU 66 HB3 0.09 -0.03 0.23 -0.04 1.64 1.89 2wh1M1 LEU 66 HG 0.23 0.15 -0.39 -0.04 1.64 1.59 2wh1M1 LEU 66 HD13 0.23 -0.05 -0.39 -0.04 0.93 0.68 2wh1M1 LEU 66 HD23 0.19 -0.01 -0.16 -0.04 0.89 0.87 2wh1M1 GLU 67 H 0.11 0.21 0.23 -0.55 8.60 8.61 2wh1M1 GLU 67 HA 0.24 -0.05 0.50 -0.75 4.29 4.22 2wh1M1 GLU 67 HB2 0.10 0.02 0.23 -0.04 2.09 2.40 2wh1M1 GLU 67 HB3 0.08 -0.03 0.22 -0.04 1.99 2.22 2wh1M1 GLU 67 HG2 0.04 -0.04 0.02 -0.04 2.34 2.31 2wh1M1 GLU 67 HG3 0.04 0.02 -0.18 -0.04 2.34 2.18 2wh1M1 GLY 68 H 0.12 0.14 0.19 -0.55 8.43 8.33 2wh1M1 GLY 68 HA2 -0.01 0.04 0.46 -0.51 4.01 3.99 2wh1M1 GLY 68 HA3 0.01 0.16 0.40 -0.51 4.01 4.07 2wh1M1 GLU 69 H 0.06 1.10 0.33 -0.55 8.60 9.55 2wh1M1 GLU 69 HA 0.04 0.06 0.45 -0.75 4.29 4.08 2wh1M1 GLU 69 HB2 0.05 0.13 0.20 -0.04 2.09 2.43 2wh1M1 GLU 69 HB3 0.06 -0.05 0.04 -0.04 1.99 2.00 2wh1M1 GLU 69 HG2 0.03 -0.00 0.11 -0.04 2.34 2.43 2wh1M1 GLU 69 HG3 0.03 0.06 0.07 -0.04 2.34 2.47 2wh1M1 LEU 70 H 0.10 0.82 -0.14 -0.55 8.37 8.61 2wh1M1 LEU 70 HA 0.05 0.11 0.50 -0.75 4.35 4.25 2wh1M1 LEU 70 HB2 0.03 -0.04 -0.14 -0.04 1.64 1.45 2wh1M1 LEU 70 HB3 0.07 0.02 -0.13 -0.04 1.64 1.55 2wh1M1 LEU 70 HG -0.02 -0.01 -0.01 -0.04 1.64 1.55 2wh1M1 LEU 70 HD13 -0.12 -0.00 -0.10 -0.04 0.93 0.67 2wh1M1 LEU 70 HD23 -0.15 -0.03 -0.31 -0.04 0.89 0.36 2wh1M1 ARG 71 H 0.20 0.01 -0.39 -0.55 8.46 7.72 2wh1M1 ARG 71 HA 0.26 0.04 0.43 -0.75 4.34 4.31 2wh1M1 ARG 71 HB2 0.06 -0.09 0.12 -0.04 1.90 1.94 2wh1M1 ARG 71 HB3 0.02 0.05 0.22 -0.04 1.80 2.05 2wh1M1 ARG 71 HG2 -0.06 0.07 -0.07 -0.04 1.67 1.56 2wh1M1 ARG 71 HG3 -0.01 -0.02 0.11 -0.04 1.67 1.70 2wh1M1 ARG 71 HD2 -0.22 0.07 0.02 -0.04 3.22 3.05 2wh1M1 ARG 71 HD3 -0.55 0.01 0.04 -0.04 3.22 2.67 2wh1M1 ALA 72 H 0.06 0.53 -0.38 -0.55 8.40 8.06 2wh1M1 ALA 72 HA 0.01 0.03 0.47 -0.75 4.34 4.09 2wh1M1 ALA 72 HB3 0.02 0.06 0.10 -0.04 1.41 1.55 2wh1M1 GLU 73 H 0.04 0.26 -0.33 -0.55 8.60 8.02 2wh1M1 GLU 73 HA 0.02 0.08 0.54 -0.75 4.29 4.17 2wh1M1 GLU 73 HB2 0.03 0.06 0.16 -0.04 2.09 2.30 2wh1M1 GLU 73 HB3 0.03 0.11 0.15 -0.04 1.99 2.23 2wh1M1 GLU 73 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.23 2wh1M1 GLU 73 HG3 0.02 -0.01 0.07 -0.04 2.34 2.37 2wh1M1 VAL 74 H 0.05 0.43 -0.08 -0.55 8.24 8.09 2wh1M1 VAL 74 HA 0.02 0.04 0.39 -0.75 4.13 3.84 2wh1M1 VAL 74 HB 0.07 0.03 0.20 -0.04 2.12 2.37 2wh1M1 VAL 74 HG13 0.03 0.00 -0.13 -0.04 0.97 0.84 2wh1M1 VAL 74 HG23 0.05 0.06 0.02 -0.04 0.95 1.04 2wh1M1 ALA 75 H 0.02 0.49 -0.02 -0.55 8.40 8.34 2wh1M1 ALA 75 HA -0.03 0.03 0.37 -0.75 4.34 3.95 2wh1M1 ALA 75 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 2wh1M1 ALA 76 H 0.01 0.23 -0.71 -0.55 8.40 7.38 2wh1M1 ALA 76 HA 0.00 -0.02 0.38 -0.75 4.34 3.94 2wh1M1 ALA 76 HB3 0.01 0.11 0.19 -0.04 1.41 1.68 2wh1M1 ASN 77 H 0.01 0.60 -0.06 -0.55 8.53 8.54 2wh1M1 ASN 77 HA 0.02 -0.04 0.43 -0.75 4.76 4.42 2wh1M1 ASN 77 HB2 0.03 0.13 0.17 -0.04 2.88 3.16 2wh1M1 ASN 77 HB3 0.03 -0.07 0.04 -0.04 2.79 2.74 2wh1M1 ASN 77 HD21 0.02 -0.08 -0.05 -0.04 7.03 6.88 2wh1M1 ASN 77 HD22 0.02 -0.02 0.07 -0.04 7.74 7.77 2wh1M1 ILE 78 H 0.00 0.41 -0.17 -0.55 8.25 7.95 2wh1M1 ILE 78 HA 0.08 0.01 0.39 -0.75 4.18 3.90 2wh1M1 ILE 78 HB -0.07 0.19 0.14 -0.04 1.89 2.10 2wh1M1 ILE 78 HG12 -0.06 0.00 0.02 -0.04 1.49 1.42 2wh1M1 ILE 78 HG13 -0.01 0.02 0.05 -0.04 1.21 1.24 2wh1M1 ILE 78 HG23 -0.22 0.00 -0.05 -0.04 0.93 0.63 2wh1M1 ILE 78 HD13 -0.15 -0.03 -0.05 -0.04 0.88 0.61 2wh1M1 LYS 79 H -0.00 0.40 -0.35 -0.55 8.42 7.92 2wh1M1 LYS 79 HA 0.00 0.04 0.46 -0.75 4.32 4.06 2wh1M1 LYS 79 HB2 0.00 0.15 0.23 -0.04 1.87 2.21 2wh1M1 LYS 79 HB3 0.00 -0.08 0.05 -0.04 1.79 1.72 2wh1M1 LYS 79 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 2wh1M1 LYS 79 HG3 -0.01 0.22 0.04 -0.04 1.46 1.68 2wh1M1 LYS 79 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 2wh1M1 LYS 79 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 2wh1M1 LYS 79 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2wh1M1 LYS 79 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2wh1M1 ARG 80 H 0.01 0.56 0.08 -0.55 8.46 8.56 2wh1M1 ARG 80 HA 0.01 -0.05 0.41 -0.75 4.34 3.96 2wh1M1 ARG 80 HB2 0.01 -0.01 0.18 -0.04 1.90 2.04 2wh1M1 ARG 80 HB3 0.02 0.26 0.29 -0.04 1.80 2.32 2wh1M1 ARG 80 HG2 0.02 -0.03 -0.17 -0.04 1.67 1.45 2wh1M1 ARG 80 HG3 0.01 -0.06 0.07 -0.04 1.67 1.66 2wh1M1 ARG 80 HD2 0.01 -0.05 0.00 -0.04 3.22 3.15 2wh1M1 ARG 80 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 2wh1M1 LEU 81 H 0.04 0.66 -0.22 -0.55 8.37 8.30 2wh1M1 LEU 81 HA 0.03 -0.11 0.35 -0.75 4.35 3.87 2wh1M1 LEU 81 HB2 0.10 0.22 0.12 -0.04 1.64 2.04 2wh1M1 LEU 81 HB3 0.06 -0.08 0.14 -0.04 1.64 1.72 2wh1M1 LEU 81 HG 0.05 0.06 -0.02 -0.04 1.64 1.69 2wh1M1 LEU 81 HD13 0.10 -0.00 -0.10 -0.04 0.93 0.89 2wh1M1 LEU 81 HD23 0.03 -0.04 -0.05 -0.04 0.89 0.79 2wh1M1 MET 82 H 0.02 0.72 -0.70 -0.55 8.47 7.97 2wh1M1 MET 82 HA 0.02 0.01 0.57 -0.75 4.52 4.37 2wh1M1 MET 82 HB2 0.01 -0.10 0.09 -0.04 2.15 2.11 2wh1M1 MET 82 HB3 0.02 0.35 0.25 -0.04 2.03 2.61 2wh1M1 MET 82 HG2 0.01 0.05 -0.34 -0.04 2.63 2.31 2wh1M1 MET 82 HG3 0.01 -0.10 -0.02 -0.04 2.56 2.40 2wh1M1 MET 82 HE3 0.00 -0.04 -0.05 -0.04 2.10 1.98 2wh1M1 ASP 83 H 0.02 0.48 0.07 -0.55 8.40 8.42 2wh1M1 ASP 83 HA 0.01 0.01 0.33 -0.75 4.63 4.22 2wh1M1 ASP 83 HB2 0.01 -0.07 0.20 -0.04 2.71 2.81 2wh1M1 ASP 83 HB3 0.01 0.21 0.21 -0.04 2.70 3.09 2wh1M1 ILE 84 H 0.01 0.05 0.14 -0.55 8.25 7.90 2wh1M1 ILE 84 HA 0.01 0.12 0.64 -0.75 4.18 4.19 2wh1M1 ILE 84 HB 0.01 -0.06 0.04 -0.04 1.89 1.84 2wh1M1 ILE 84 HG12 0.01 -0.06 0.04 -0.04 1.49 1.44 2wh1M1 ILE 84 HG13 0.01 -0.01 0.03 -0.04 1.21 1.19 2wh1M1 ILE 84 HG23 0.01 0.01 0.02 -0.04 0.93 0.93 2wh1M1 ILE 84 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 2wh1M1 GLY 85 H 0.01 -0.13 -0.31 -0.55 8.43 7.45 2wh1M1 GLY 85 HA2 0.01 0.20 0.24 -0.51 4.01 3.95 2wh1M1 GLY 85 HA3 0.01 0.16 0.81 -0.51 4.01 4.48 2wh1M1 CYS 86 H 0.02 0.21 0.09 -0.55 8.50 8.27 2wh1M1 CYS 86 HA 0.05 0.12 0.54 -0.75 4.58 4.53 2wh1M1 CYS 86 HB2 0.05 -0.04 0.10 -0.04 2.97 3.04 2wh1M1 CYS 86 HB3 0.03 0.04 0.10 -0.04 2.97 3.11 2wh1M1 TYR 87 H 0.15 0.17 0.19 -0.55 8.29 8.25 2wh1M1 TYR 87 HA -0.01 0.08 0.35 -0.75 4.56 4.22 2wh1M1 TYR 87 HB2 -0.01 0.05 0.14 -0.04 3.06 3.20 2wh1M1 TYR 87 HB3 -0.02 -0.07 0.14 -0.04 2.98 3.00 2wh1M1 TYR 87 HD2 -0.02 -0.01 -0.13 -0.04 7.15 6.95 2wh1M1 TYR 87 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.71 2wh1M1 ARG 88 H 0.18 0.01 -0.22 -0.55 8.46 7.88 2wh1M1 ARG 88 HA -0.07 0.07 0.34 -0.75 4.34 3.93 2wh1M1 ARG 88 HB2 0.11 -0.06 0.07 -0.04 1.90 1.97 2wh1M1 ARG 88 HB3 0.03 -0.05 -0.00 -0.04 1.80 1.73 2wh1M1 ARG 88 HG2 -0.08 0.09 -0.04 -0.04 1.67 1.60 2wh1M1 ARG 88 HG3 -0.01 0.07 0.07 -0.04 1.67 1.77 2wh1M1 ARG 88 HD2 0.02 -0.05 0.00 -0.04 3.22 3.15 2wh1M1 ARG 88 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 2wh1M1 GLY 89 H -0.01 -0.02 -0.47 -0.55 8.43 7.38 2wh1M1 GLY 89 HA2 0.00 -0.06 0.48 -0.51 4.01 3.92 2wh1M1 GLY 89 HA3 0.00 0.20 0.43 -0.51 4.01 4.13 2wh1M1 LEU 90 H -0.09 0.34 -0.12 -0.55 8.37 7.96 2wh1M1 LEU 90 HA -0.04 -0.02 0.49 -0.75 4.35 4.02 2wh1M1 LEU 90 HB2 -0.21 0.07 0.15 -0.04 1.64 1.62 2wh1M1 LEU 90 HB3 -0.07 -0.10 0.18 -0.04 1.64 1.61 2wh1M1 LEU 90 HG -0.06 0.07 -0.18 -0.04 1.64 1.43 2wh1M1 LEU 90 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.87 2wh1M1 LEU 90 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.73 2wh1M1 ARG 91 H -0.15 0.08 0.12 -0.55 8.46 7.96 2wh1M1 ARG 91 HA -0.14 -0.06 0.30 -0.75 4.34 3.69 2wh1M1 ARG 91 HB2 -0.32 0.42 -0.04 -0.04 1.90 1.91 2wh1M1 ARG 91 HB3 -0.22 0.13 -0.20 -0.04 1.80 1.47 2wh1M1 ARG 91 HG2 -0.68 0.09 -0.31 -0.04 1.67 0.73 2wh1M1 ARG 91 HG3 -0.70 -0.08 -0.14 -0.04 1.67 0.71 2wh1M1 ARG 91 HD2 -0.27 -0.11 0.03 -0.04 3.22 2.83 2wh1M1 ARG 91 HD3 -0.66 -0.08 -0.03 -0.04 3.22 2.41 2wh1M1 HIS 92 H -0.02 0.36 -1.60 -0.55 8.41 6.61 2wh1M1 HIS 92 HA -0.04 0.15 0.64 -0.75 4.63 4.63 2wh1M1 HIS 92 HB2 -0.04 0.52 0.19 -0.04 3.26 3.89 2wh1M1 HIS 92 HB3 -0.03 -0.08 -0.03 -0.04 3.20 3.02 2wh1M1 HIS 92 HD2 -0.02 0.06 0.10 -0.04 6.97 7.06 2wh1M1 HIS 92 HE1 -0.01 -0.10 -0.02 -0.04 7.75 7.58 2wh1M1 ARG 93 H 0.03 -0.03 -0.05 -0.55 8.46 7.85 2wh1M1 ARG 93 HA 0.01 0.15 0.46 -0.75 4.34 4.21 2wh1M1 ARG 93 HB2 -0.01 -0.20 0.16 -0.04 1.90 1.81 2wh1M1 ARG 93 HB3 -0.00 0.04 0.00 -0.04 1.80 1.80 2wh1M1 ARG 93 HG2 0.00 0.01 0.02 -0.04 1.67 1.66 2wh1M1 ARG 93 HG3 0.01 0.03 0.03 -0.04 1.67 1.70 2wh1M1 ARG 93 HD2 0.02 -0.11 0.21 -0.04 3.22 3.30 2wh1M1 ARG 93 HD3 0.02 0.06 -0.11 -0.04 3.22 3.14 2wh1M1 ARG 94 H -0.02 -0.10 -0.18 -0.55 8.46 7.61 2wh1M1 ARG 94 HA -0.01 0.14 0.42 -0.75 4.34 4.14 2wh1M1 ARG 94 HB2 -0.04 -0.19 0.08 -0.04 1.90 1.71 2wh1M1 ARG 94 HB3 -0.02 0.08 0.00 -0.04 1.80 1.82 2wh1M1 ARG 94 HG2 -0.02 -0.01 0.03 -0.04 1.67 1.62 2wh1M1 ARG 94 HG3 -0.01 0.06 0.05 -0.04 1.67 1.73 2wh1M1 ARG 94 HD2 -0.01 0.05 -0.19 -0.04 3.22 3.02 2wh1M1 ARG 94 HD3 -0.02 -0.07 -0.02 -0.04 3.22 3.07 2wh1M1 GLY 95 H 0.02 -0.05 -1.31 -0.55 8.43 6.54 2wh1M1 GLY 95 HA2 0.04 0.06 0.21 -0.51 4.01 3.80 2wh1M1 GLY 95 HA3 0.01 0.02 0.30 -0.51 4.01 3.82 2wh1M1 LEU 96 H -0.01 -0.08 -0.31 -0.55 8.37 7.41 2wh1M1 LEU 96 HA -0.00 0.25 0.76 -0.75 4.35 4.61 2wh1M1 LEU 96 HB2 -0.05 -0.14 0.03 -0.04 1.64 1.44 2wh1M1 LEU 96 HB3 -0.02 -0.01 0.13 -0.04 1.64 1.71 2wh1M1 LEU 96 HG -0.02 0.06 -0.17 -0.04 1.64 1.48 2wh1M1 LEU 96 HD13 -0.01 -0.05 0.00 -0.04 0.93 0.83 2wh1M1 LEU 96 HD23 -0.00 0.05 -0.04 -0.04 0.89 0.85 2wh1M1 PRO 97 HA -0.00 0.05 0.43 -0.51 4.44 4.41 2wh1M1 PRO 97 HB2 0.00 -0.07 -0.04 -0.04 2.28 2.13 2wh1M1 PRO 97 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.96 2wh1M1 PRO 97 HG2 0.01 0.03 -0.01 -0.04 2.03 2.02 2wh1M1 PRO 97 HG3 0.01 0.04 0.03 -0.04 2.03 2.06 2wh1M1 PRO 97 HD2 -0.00 0.04 0.16 -0.04 3.68 3.84 2wh1M1 PRO 97 HD3 0.00 0.25 0.20 -0.04 3.65 4.06 2wh1M1 VAL 98 H -0.03 0.14 0.06 -0.55 8.24 7.86 2wh1M1 VAL 98 HA -0.10 0.20 0.87 -0.75 4.13 4.34 2wh1M1 VAL 98 HB -0.20 -0.07 0.10 -0.04 2.12 1.91 2wh1M1 VAL 98 HG13 -0.24 0.04 0.17 -0.04 0.97 0.89 2wh1M1 VAL 98 HG23 -0.47 0.02 -0.21 -0.04 0.95 0.25 2wh1M1 ARG 99 H 0.00 0.10 -0.38 -0.55 8.46 7.64 2wh1M1 ARG 99 HA 0.02 0.17 0.67 -0.75 4.34 4.44 2wh1M1 ARG 99 HB2 0.01 -0.04 0.02 -0.04 1.90 1.85 2wh1M1 ARG 99 HB3 0.01 0.03 0.13 -0.04 1.80 1.93 2wh1M1 ARG 99 HG2 0.01 0.09 0.03 -0.04 1.67 1.75 2wh1M1 ARG 99 HG3 0.00 -0.05 -0.45 -0.04 1.67 1.13 2wh1M1 ARG 99 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.12 2wh1M1 ARG 99 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2wh1M1 GLY 100 H 0.06 0.14 -0.16 -0.55 8.43 7.93 2wh1M1 GLY 100 HA2 0.05 0.01 0.31 -0.51 4.01 3.86 2wh1M1 GLY 100 HA3 0.02 0.03 0.27 -0.51 4.01 3.83 2wh1M1 GLN 101 H 0.03 0.24 0.04 -0.55 8.47 8.24 2wh1M1 GLN 101 HA 0.01 0.13 0.73 -0.75 4.36 4.48 2wh1M1 GLN 101 HB2 0.01 0.02 -0.15 -0.04 2.15 1.98 2wh1M1 GLN 101 HB3 0.01 -0.00 0.03 -0.04 2.02 2.02 2wh1M1 GLN 101 HG2 0.01 0.51 -0.72 -0.04 2.40 2.17 2wh1M1 GLN 101 HG3 0.01 -0.25 -0.58 -0.04 2.39 1.53 2wh1M1 GLN 101 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.88 2wh1M1 GLN 101 HE22 0.01 -0.17 -0.11 -0.04 7.69 7.38 2wh1M1 ARG 102 H 0.01 0.14 0.10 -0.55 8.46 8.17 2wh1M1 ARG 102 HA 0.01 0.04 0.55 -0.75 4.34 4.18 2wh1M1 ARG 102 HB2 0.01 -0.04 0.05 -0.04 1.90 1.88 2wh1M1 ARG 102 HB3 0.01 0.03 0.11 -0.04 1.80 1.90 2wh1M1 ARG 102 HG2 0.01 -0.01 0.13 -0.04 1.67 1.75 2wh1M1 ARG 102 HG3 0.01 0.04 -0.05 -0.04 1.67 1.63 2wh1M1 ARG 102 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 2wh1M1 ARG 102 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 2wh1M1 THR 103 H 0.01 0.11 0.24 -0.55 8.28 8.09 2wh1M1 THR 103 HA 0.01 0.23 0.63 -0.75 4.39 4.51 2wh1M1 THR 103 HB 0.01 0.08 0.06 -0.04 4.32 4.42 2wh1M1 THR 103 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 2wh1M1 ARG 104 H 0.01 -0.08 -0.04 -0.55 8.46 7.79 2wh1M1 ARG 104 HA 0.01 0.07 0.31 -0.75 4.34 3.97 2wh1M1 ARG 104 HB2 0.01 -0.04 0.10 -0.04 1.90 1.93 2wh1M1 ARG 104 HB3 0.01 -0.08 0.03 -0.04 1.80 1.72 2wh1M1 ARG 104 HG2 0.00 0.01 -0.22 -0.04 1.67 1.42 2wh1M1 ARG 104 HG3 0.00 0.04 0.02 -0.04 1.67 1.70 2wh1M1 ARG 104 HD2 0.00 -0.00 0.00 -0.04 3.22 3.18 2wh1M1 ARG 104 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.13 2wh1M1 THR 105 H 0.01 0.01 -0.38 -0.55 8.28 7.36 2wh1M1 THR 105 HA 0.00 0.28 0.88 -0.75 4.39 4.80 2wh1M1 THR 105 HB 0.00 -0.12 0.14 -0.04 4.32 4.30 2wh1M1 THR 105 HG23 0.00 -0.00 -0.15 -0.04 1.22 1.03 2wh1M1 ASN 106 H 0.00 0.06 0.09 -0.55 8.53 8.15 2wh1M1 ASN 106 HA 0.00 0.02 0.34 -0.75 4.76 4.36 2wh1M1 ASN 106 HB2 0.00 0.13 -0.03 -0.04 2.88 2.94 2wh1M1 ASN 106 HB3 0.00 -0.08 0.21 -0.04 2.79 2.88 2wh1M1 ASN 106 HD21 0.00 0.02 0.04 -0.04 7.03 7.05 2wh1M1 ASN 106 HD22 0.00 0.01 0.08 -0.04 7.74 7.80 2wh1M1 ALA 107 H 0.00 0.02 0.19 -0.55 8.40 8.07 2wh1M1 ALA 107 HA 0.01 -0.10 0.35 -0.75 4.34 3.85 2wh1M1 ALA 107 HB3 0.01 0.13 0.04 -0.04 1.41 1.55 2wh1M1 ARG 108 H 0.00 -0.06 -0.46 -0.55 8.46 7.39 2wh1M1 ARG 108 HA 0.00 0.26 0.32 -0.75 4.34 4.17 2wh1M1 ARG 108 HB2 0.00 -0.17 0.03 -0.04 1.90 1.73 2wh1M1 ARG 108 HB3 0.00 0.02 -0.06 -0.04 1.80 1.72 2wh1M1 ARG 108 HG2 0.00 -0.12 -0.01 -0.04 1.67 1.50 2wh1M1 ARG 108 HG3 0.00 0.39 0.05 -0.04 1.67 2.07 2wh1M1 ARG 108 HD2 0.00 0.03 -0.29 -0.04 3.22 2.92 2wh1M1 ARG 108 HD3 0.00 -0.18 -0.04 -0.04 3.22 2.96 2wh1M1 THR 109 H 0.00 -0.06 -0.29 -0.55 8.28 7.39 2wh1M1 THR 109 HA 0.00 0.05 0.32 -0.75 4.39 4.02 2wh1M1 THR 109 HB 0.01 -0.03 -0.01 -0.04 4.32 4.25 2wh1M1 THR 109 HG23 0.01 0.01 -0.10 -0.04 1.22 1.09 2wh1M1 ARG 110 H 0.01 0.24 -0.37 -0.55 8.46 7.79 2wh1M1 ARG 110 HA 0.01 0.15 0.91 -0.75 4.34 4.66 2wh1M1 ARG 110 HB2 0.01 -0.09 0.05 -0.04 1.90 1.83 2wh1M1 ARG 110 HB3 0.01 0.45 0.27 -0.04 1.80 2.50 2wh1M1 ARG 110 HG2 0.02 0.04 -0.09 -0.04 1.67 1.60 2wh1M1 ARG 110 HG3 0.02 -0.16 -0.23 -0.04 1.67 1.25 2wh1M1 ARG 110 HD2 0.04 -0.15 -0.16 -0.04 3.22 2.90 2wh1M1 ARG 110 HD3 0.02 -0.12 -0.52 -0.04 3.22 2.55 2wh1M1 LYS 111 H 0.00 0.62 -0.30 -0.55 8.42 8.19 2wh1M1 LYS 111 HA 0.00 0.06 0.68 -0.75 4.32 4.31 2wh1M1 LYS 111 HB2 0.00 0.04 -0.06 -0.04 1.87 1.82 2wh1M1 LYS 111 HB3 0.00 -0.08 0.03 -0.04 1.79 1.70 2wh1M1 LYS 111 HG2 0.00 0.17 -0.22 -0.04 1.46 1.37 2wh1M1 LYS 111 HG3 0.00 0.03 -0.40 -0.04 1.46 1.05 2wh1M1 LYS 111 HD2 0.00 -0.05 -0.06 -0.04 1.69 1.54 2wh1M1 LYS 111 HD3 0.00 0.01 -0.15 -0.04 1.68 1.50 2wh1M1 LYS 111 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2wh1M1 LYS 111 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2wh1M1 GLY 112 H -0.00 0.07 0.06 -0.55 8.43 8.01 2wh1M1 GLY 112 HA2 -0.00 0.05 0.37 -0.51 4.01 3.92 2wh1M1 GLY 112 HA3 -0.00 -0.06 0.25 -0.51 4.01 3.69 2wh1M1 PRO 113 HA -0.00 0.02 0.36 -0.51 4.44 4.30 2wh1M1 PRO 113 HB2 -0.00 -0.12 0.11 -0.04 2.28 2.22 2wh1M1 PRO 113 HB3 -0.00 0.01 0.12 -0.04 2.02 2.11 2wh1M1 PRO 113 HG2 -0.00 -0.00 0.08 -0.04 2.03 2.06 2wh1M1 PRO 113 HG3 -0.00 0.04 0.12 -0.04 2.03 2.15 2wh1M1 PRO 113 HD2 -0.00 0.04 0.11 -0.04 3.68 3.78 2wh1M1 PRO 113 HD3 -0.00 0.14 0.21 -0.04 3.65 3.96 2wh1M1 ARG 114 H -0.00 0.10 -0.02 -0.55 8.46 7.99 2wh1M1 ARG 114 HA 0.00 0.25 0.72 -0.75 4.34 4.56 2wh1M1 ARG 114 HB2 -0.00 -0.09 0.06 -0.04 1.90 1.83 2wh1M1 ARG 114 HB3 0.00 0.01 -0.04 -0.04 1.80 1.73 2wh1M1 ARG 114 HG2 0.00 0.25 0.03 -0.04 1.67 1.91 2wh1M1 ARG 114 HG3 0.00 -0.11 -0.44 -0.04 1.67 1.08 2wh1M1 ARG 114 HD2 0.00 -0.06 -0.04 -0.04 3.22 3.08 2wh1M1 ARG 114 HD3 0.00 0.04 -0.03 -0.04 3.22 3.19 2wh1M1 LYS 115 H -0.00 0.29 -0.02 -0.55 8.42 8.13 2wh1M1 LYS 115 HA -0.00 0.07 0.63 -0.75 4.32 4.26 2wh1M1 LYS 115 HB2 -0.00 0.06 0.15 -0.04 1.87 2.04 2wh1M1 LYS 115 HB3 -0.00 -0.02 0.11 -0.04 1.79 1.84 2wh1M1 LYS 115 HG2 -0.00 0.00 0.00 -0.04 1.46 1.43 2wh1M1 LYS 115 HG3 -0.00 -0.02 -0.04 -0.04 1.46 1.36 2wh1M1 LYS 115 HD2 -0.00 -0.04 -0.08 -0.04 1.69 1.53 2wh1M1 LYS 115 HD3 -0.00 -0.05 -0.26 -0.04 1.68 1.33 2wh1M1 LYS 115 HE2 -0.00 0.07 -0.03 -0.04 2.99 2.99 2wh1M1 LYS 115 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2wh1M1 THR 116 H -0.00 0.36 -0.25 -0.55 8.28 7.84 2wh1M1 THR 116 HA 0.00 0.01 0.24 -0.75 4.39 3.88 2wh1M1 THR 116 HB -0.00 -0.14 0.12 -0.04 4.32 4.26 2wh1M1 THR 116 HG23 0.00 0.08 -0.09 -0.04 1.22 1.17 2wh1M1 VAL 117 H -0.00 -0.04 -0.03 -0.55 8.24 7.62 2wh1M1 VAL 117 HA -0.00 -0.06 0.35 -0.75 4.13 3.66 2wh1M1 VAL 117 HB 0.00 0.38 0.29 -0.04 2.12 2.75 2wh1M1 VAL 117 HG13 0.00 -0.01 0.02 -0.04 0.97 0.93 2wh1M1 VAL 117 HG23 0.00 0.06 -0.13 -0.04 0.95 0.84 2wh1M1 ALA 118 H 0.00 0.16 0.17 -0.55 8.40 8.18 2wh1M1 ALA 118 HA 0.00 0.20 0.94 -0.75 4.34 4.73 2wh1M1 ALA 118 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 2wh1M1 GLY 119 H 0.00 0.23 0.15 -0.55 8.43 8.27 2wh1M1 GLY 119 HA2 0.00 0.14 0.88 -0.51 4.01 4.53 2wh1M1 GLY 119 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 2wh1M1 LYS 120 H 0.00 0.05 0.12 -0.55 8.42 8.04 2wh1M1 LYS 120 HA 0.00 0.00 0.32 -0.75 4.32 3.89 2wh1M1 LYS 120 HB2 0.00 -0.02 0.07 -0.04 1.87 1.88 2wh1M1 LYS 120 HB3 0.00 0.12 0.10 -0.04 1.79 1.97 2wh1M1 LYS 120 HG2 0.00 -0.00 0.08 -0.04 1.46 1.49 2wh1M1 LYS 120 HG3 0.00 -0.05 0.10 -0.04 1.46 1.47 2wh1M1 LYS 120 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 2wh1M1 LYS 120 HD3 0.00 -0.01 0.04 -0.04 1.68 1.66 2wh1M1 LYS 120 HE2 0.00 -0.04 0.01 -0.04 2.99 2.93 2wh1M1 LYS 120 HE3 0.00 0.10 0.01 -0.04 2.99 3.05 2wh1M1 LYS 121 H 0.00 0.04 0.07 -0.55 8.42 7.97 2wh1M1 LYS 121 HA 0.00 0.15 0.74 -0.75 4.32 4.45 2wh1M1 LYS 121 HB2 0.00 -0.10 0.07 -0.04 1.87 1.80 2wh1M1 LYS 121 HB3 0.00 0.04 0.07 -0.04 1.79 1.85 2wh1M1 LYS 121 HG2 0.00 0.10 -0.13 -0.04 1.46 1.39 2wh1M1 LYS 121 HG3 0.00 -0.10 -0.22 -0.04 1.46 1.10 2wh1M1 LYS 121 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 2wh1M1 LYS 121 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.58 2wh1M1 LYS 121 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.89 2wh1M1 LYS 121 HE3 0.00 0.03 0.00 -0.04 2.99 2.98