============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 13 0.840 -2.724 5.266 -6.631 -99.200 -91.000 TRP 20 1.040 -2.747 -0.059 -1.335 -99.200 -91.000 TRP6 20 1.020 -2.161 0.012 -3.657 -99.200 -91.000 TYR 22 0.840 4.779 -6.463 3.777 -99.200 -91.000 PHE 33 1.000 0.226 -4.877 6.734 -99.200 -91.000 TRP 41 1.040 5.158 -0.636 9.539 -99.200 -91.000 TRP6 41 1.020 3.769 -2.272 8.485 -99.200 -91.000 TYR 46 0.840 9.771 -1.511 11.614 -99.200 -91.000 PHE 47 1.000 7.621 -2.208 4.118 -99.200 -91.000 PHE 51 1.000 8.058 -3.535 0.865 -99.200 -91.000 TRP 54 1.040 0.081 -8.240 -4.303 -99.200 -91.000 TRP6 54 1.020 2.069 -8.820 -3.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wh2A11 GLY 1 HA2 0.01 -0.07 0.13 -0.51 4.01 3.57 1wh2A11 GLY 1 HA3 0.01 -0.07 0.23 -0.51 4.01 3.66 1wh2A11 SER 2 H 0.00 0.04 0.11 -0.55 8.46 8.06 1wh2A11 SER 2 HA 0.00 0.07 0.76 -0.75 4.49 4.57 1wh2A11 SER 2 HB2 0.00 0.04 0.14 -0.04 3.95 4.09 1wh2A11 SER 2 HB3 0.00 -0.04 0.14 -0.04 3.93 4.00 1wh2A11 SER 3 H 0.00 0.05 0.09 -0.55 8.46 8.06 1wh2A11 SER 3 HA 0.01 0.21 0.72 -0.75 4.49 4.66 1wh2A11 SER 3 HB2 0.01 -0.00 0.18 -0.04 3.95 4.10 1wh2A11 SER 3 HB3 0.01 0.06 -0.01 -0.04 3.93 3.95 1wh2A11 GLY 4 H 0.00 0.41 0.18 -0.55 8.43 8.47 1wh2A11 GLY 4 HA2 0.00 0.03 0.32 -0.51 4.01 3.86 1wh2A11 GLY 4 HA3 0.00 0.01 0.41 -0.51 4.01 3.93 1wh2A11 SER 5 H 0.00 0.08 0.10 -0.55 8.46 8.10 1wh2A11 SER 5 HA 0.00 0.15 0.49 -0.75 4.49 4.38 1wh2A11 SER 5 HB2 0.00 0.02 0.16 -0.04 3.95 4.09 1wh2A11 SER 5 HB3 0.00 0.01 0.15 -0.04 3.93 4.04 1wh2A11 SER 6 H 0.00 0.11 0.15 -0.55 8.46 8.17 1wh2A11 SER 6 HA 0.00 0.05 0.22 -0.75 4.49 4.01 1wh2A11 SER 6 HB2 0.01 0.00 0.10 -0.04 3.95 4.02 1wh2A11 SER 6 HB3 0.00 -0.04 0.17 -0.04 3.93 4.02 1wh2A11 GLY 7 H 0.01 -0.05 -0.43 -0.55 8.43 7.41 1wh2A11 GLY 7 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 1wh2A11 GLY 7 HA3 0.01 0.22 0.74 -0.51 4.01 4.47 1wh2A11 VAL 8 H 0.01 0.21 -0.03 -0.55 8.24 7.88 1wh2A11 VAL 8 HA 0.01 0.16 0.68 -0.75 4.13 4.22 1wh2A11 VAL 8 HB 0.01 0.05 0.12 -0.04 2.12 2.26 1wh2A11 VAL 8 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.85 1wh2A11 VAL 8 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1wh2A11 ARG 9 H 0.01 0.28 -0.59 -0.55 8.46 7.61 1wh2A11 ARG 9 HA 0.02 0.03 0.22 -0.75 4.34 3.85 1wh2A11 ARG 9 HB2 0.01 0.15 0.20 -0.04 1.90 2.22 1wh2A11 ARG 9 HB3 0.02 -0.01 0.09 -0.04 1.80 1.85 1wh2A11 ARG 9 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 1wh2A11 ARG 9 HG3 0.01 -0.02 -0.27 -0.04 1.67 1.35 1wh2A11 ARG 9 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 1wh2A11 ARG 9 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1wh2A11 VAL 10 H 0.02 0.23 -0.05 -0.55 8.24 7.89 1wh2A11 VAL 10 HA 0.02 0.13 0.59 -0.75 4.13 4.12 1wh2A11 VAL 10 HB 0.02 -0.06 -0.04 -0.04 2.12 2.00 1wh2A11 VAL 10 HG13 0.02 0.00 -0.14 -0.04 0.97 0.81 1wh2A11 VAL 10 HG23 0.01 0.01 -0.35 -0.04 0.95 0.59 1wh2A11 LEU 11 H 0.04 0.27 0.03 -0.55 8.37 8.17 1wh2A11 LEU 11 HA 0.06 0.11 0.67 -0.75 4.35 4.43 1wh2A11 LEU 11 HB2 0.10 -0.04 0.02 -0.04 1.64 1.68 1wh2A11 LEU 11 HB3 0.10 0.08 -0.04 -0.04 1.64 1.74 1wh2A11 LEU 11 HG 0.04 -0.12 -0.62 -0.04 1.64 0.90 1wh2A11 LEU 11 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.86 1wh2A11 LEU 11 HD23 0.03 0.03 0.07 -0.04 0.89 0.99 1wh2A11 SER 12 H 0.08 0.17 0.09 -0.55 8.46 8.25 1wh2A11 SER 12 HA 0.07 0.12 0.78 -0.75 4.49 4.70 1wh2A11 SER 12 HB2 0.06 0.00 0.09 -0.04 3.95 4.06 1wh2A11 SER 12 HB3 0.10 -0.00 -0.10 -0.04 3.93 3.89 1wh2A11 TYR 13 H 0.20 0.17 0.11 -0.55 8.29 8.22 1wh2A11 TYR 13 HA 0.26 0.08 0.63 -0.75 4.56 4.77 1wh2A11 TYR 13 HB2 0.09 0.02 0.06 -0.04 3.06 3.18 1wh2A11 TYR 13 HB3 0.20 0.00 -0.13 -0.04 2.98 3.01 1wh2A11 TYR 13 HD2 0.05 0.01 -0.09 -0.04 7.15 7.08 1wh2A11 TYR 13 HE2 0.06 -0.00 -0.04 -0.04 6.85 6.83 1wh2A11 ASP 14 H 0.43 0.18 0.08 -0.55 8.40 8.53 1wh2A11 ASP 14 HA 0.19 0.09 0.45 -0.75 4.63 4.60 1wh2A11 ASP 14 HB2 0.24 -0.00 0.21 -0.04 2.71 3.11 1wh2A11 ASP 14 HB3 0.15 -0.03 0.06 -0.04 2.70 2.84 1wh2A11 LYS 15 H 0.15 0.35 0.26 -0.55 8.42 8.63 1wh2A11 LYS 15 HA 0.11 -0.01 0.97 -0.75 4.32 4.63 1wh2A11 LYS 15 HB2 0.03 -0.04 0.09 -0.04 1.87 1.90 1wh2A11 LYS 15 HB3 0.06 0.07 -0.01 -0.04 1.79 1.87 1wh2A11 LYS 15 HG2 0.09 0.12 0.05 -0.04 1.46 1.67 1wh2A11 LYS 15 HG3 0.06 -0.06 0.05 -0.04 1.46 1.48 1wh2A11 LYS 15 HD2 0.02 0.17 -0.03 -0.04 1.69 1.81 1wh2A11 LYS 15 HD3 0.03 0.03 -0.04 -0.04 1.68 1.65 1wh2A11 LYS 15 HE2 0.02 -0.06 -0.10 -0.04 2.99 2.81 1wh2A11 LYS 15 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.85 1wh2A11 GLU 16 H 0.09 0.12 0.08 -0.55 8.60 8.34 1wh2A11 GLU 16 HA 0.03 0.14 0.77 -0.75 4.29 4.48 1wh2A11 GLU 16 HB2 0.03 0.05 0.06 -0.04 2.09 2.19 1wh2A11 GLU 16 HB3 0.02 0.05 0.16 -0.04 1.99 2.17 1wh2A11 GLU 16 HG2 0.02 0.02 -0.33 -0.04 2.34 2.01 1wh2A11 GLU 16 HG3 0.03 0.01 -0.08 -0.04 2.34 2.26 1wh2A11 LYS 17 H 0.10 0.17 -0.13 -0.55 8.42 8.00 1wh2A11 LYS 17 HA 0.03 0.19 0.56 -0.75 4.32 4.35 1wh2A11 LYS 17 HB2 0.01 0.07 0.06 -0.04 1.87 1.98 1wh2A11 LYS 17 HB3 0.03 0.01 -0.09 -0.04 1.79 1.69 1wh2A11 LYS 17 HG2 0.05 -0.14 -0.16 -0.04 1.46 1.18 1wh2A11 LYS 17 HG3 -0.01 0.11 -0.37 -0.04 1.46 1.15 1wh2A11 LYS 17 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.59 1wh2A11 LYS 17 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 1wh2A11 LYS 17 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.91 1wh2A11 LYS 17 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1wh2A11 LEU 18 H 0.01 0.22 -0.04 -0.55 8.37 8.01 1wh2A11 LEU 18 HA 0.07 -0.05 -0.20 -0.75 4.35 3.42 1wh2A11 LEU 18 HB2 -0.04 0.04 0.09 -0.04 1.64 1.68 1wh2A11 LEU 18 HB3 -0.09 0.12 -0.34 -0.04 1.64 1.29 1wh2A11 LEU 18 HG 0.01 -0.05 -0.05 -0.04 1.64 1.51 1wh2A11 LEU 18 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 1wh2A11 LEU 18 HD23 -0.03 0.04 0.00 -0.04 0.89 0.86 1wh2A11 ASN 19 H 0.15 0.40 0.22 -0.55 8.53 8.76 1wh2A11 ASN 19 HA -0.19 0.17 0.79 -0.75 4.76 4.78 1wh2A11 ASN 19 HB2 -0.03 0.07 -0.09 -0.04 2.88 2.79 1wh2A11 ASN 19 HB3 -0.51 -0.04 0.13 -0.04 2.79 2.32 1wh2A11 ASN 19 HD21 -0.20 -0.04 0.06 -0.04 7.03 6.80 1wh2A11 ASN 19 HD22 -0.14 0.05 0.03 -0.04 7.74 7.64 1wh2A11 TRP 20 H 0.18 0.36 0.26 -0.55 7.97 8.22 1wh2A11 TRP 20 HA -0.14 0.22 1.00 -0.75 4.62 4.95 1wh2A11 TRP 20 HB2 0.06 0.02 0.09 -0.04 3.23 3.36 1wh2A11 TRP 20 HB3 -0.01 0.04 -0.02 -0.04 3.23 3.21 1wh2A11 TRP 20 HD1 0.01 -0.02 0.13 -0.04 7.22 7.30 1wh2A11 TRP 20 HE1 -0.01 0.22 0.11 -0.04 10.20 10.48 1wh2A11 TRP 20 HE3 -0.03 0.01 -0.36 -0.04 7.59 7.17 1wh2A11 TRP 20 HZ2 -0.34 -0.09 0.01 -0.04 7.44 6.98 1wh2A11 TRP 20 HZ3 -0.06 0.03 -0.10 -0.04 7.13 6.96 1wh2A11 TRP 20 HH2 -0.43 0.03 -0.02 -0.04 7.19 6.72 1wh2A11 LEU 21 H -0.35 0.77 0.34 -0.55 8.37 8.58 1wh2A11 LEU 21 HA -0.28 0.15 0.77 -0.75 4.35 4.24 1wh2A11 LEU 21 HB2 -1.67 0.02 -0.05 -0.04 1.64 -0.10 1wh2A11 LEU 21 HB3 -0.80 0.05 0.01 -0.04 1.64 0.85 1wh2A11 LEU 21 HG -0.33 -0.09 -0.23 -0.04 1.64 0.95 1wh2A11 LEU 21 HD13 -0.05 0.04 -0.06 -0.04 0.93 0.81 1wh2A11 LEU 21 HD23 -0.21 -0.00 -0.24 -0.04 0.89 0.39 1wh2A11 TYR 22 H -0.42 0.61 0.34 -0.55 8.29 8.26 1wh2A11 TYR 22 HA -0.78 0.08 0.45 -0.75 4.56 3.55 1wh2A11 TYR 22 HB2 -0.16 0.11 0.19 -0.04 3.06 3.16 1wh2A11 TYR 22 HB3 0.02 0.03 -0.07 -0.04 2.98 2.92 1wh2A11 TYR 22 HD2 0.35 0.06 -0.43 -0.04 7.15 7.09 1wh2A11 TYR 22 HE2 0.17 -0.03 -0.13 -0.04 6.85 6.82 1wh2A11 LYS 23 H 0.47 0.22 0.15 -0.55 8.42 8.71 1wh2A11 LYS 23 HA 0.16 0.24 0.99 -0.75 4.32 4.95 1wh2A11 LYS 23 HB2 0.41 -0.07 0.07 -0.04 1.87 2.24 1wh2A11 LYS 23 HB3 0.19 0.08 0.01 -0.04 1.79 2.03 1wh2A11 LYS 23 HG2 0.15 0.06 -0.44 -0.04 1.46 1.18 1wh2A11 LYS 23 HG3 0.29 -0.06 -0.17 -0.04 1.46 1.48 1wh2A11 LYS 23 HD2 0.05 -0.04 -0.06 -0.04 1.69 1.60 1wh2A11 LYS 23 HD3 0.08 -0.01 -0.09 -0.04 1.68 1.61 1wh2A11 LYS 23 HE2 0.07 0.31 -0.19 -0.04 2.99 3.14 1wh2A11 LYS 23 HE3 0.09 -0.07 -0.09 -0.04 2.99 2.88 1wh2A11 ASP 24 H 0.17 0.32 0.16 -0.55 8.40 8.50 1wh2A11 ASP 24 HA 0.43 0.16 0.62 -0.75 4.63 5.09 1wh2A11 ASP 24 HB2 0.29 0.03 0.11 -0.04 2.71 3.09 1wh2A11 ASP 24 HB3 0.18 -0.10 0.03 -0.04 2.70 2.77 1wh2A11 PRO 25 HA 0.09 0.15 0.64 -0.51 4.44 4.81 1wh2A11 PRO 25 HB2 0.07 0.05 0.20 -0.04 2.28 2.55 1wh2A11 PRO 25 HB3 0.09 0.03 0.09 -0.04 2.02 2.20 1wh2A11 PRO 25 HG2 0.08 0.05 0.01 -0.04 2.03 2.13 1wh2A11 PRO 25 HG3 0.10 0.06 0.06 -0.04 2.03 2.21 1wh2A11 PRO 25 HD2 0.14 0.11 0.09 -0.04 3.68 3.98 1wh2A11 PRO 25 HD3 0.20 0.14 0.19 -0.04 3.65 4.13 1wh2A11 GLN 26 H 0.10 0.10 -0.77 -0.55 8.47 7.35 1wh2A11 GLN 26 HA 0.05 0.23 0.67 -0.75 4.36 4.56 1wh2A11 GLN 26 HB2 0.06 -0.06 -0.01 -0.04 2.15 2.10 1wh2A11 GLN 26 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 1wh2A11 GLN 26 HG2 0.05 0.10 -0.08 -0.04 2.40 2.43 1wh2A11 GLN 26 HG3 0.08 -0.09 -0.29 -0.04 2.39 2.04 1wh2A11 GLN 26 HE21 0.08 -0.02 -0.03 -0.04 6.97 6.96 1wh2A11 GLN 26 HE22 0.04 0.02 -0.02 -0.04 7.69 7.69 1wh2A11 GLY 27 H 0.07 0.16 -0.02 -0.55 8.43 8.10 1wh2A11 GLY 27 HA2 0.06 0.05 0.26 -0.51 4.01 3.87 1wh2A11 GLY 27 HA3 0.04 0.11 0.40 -0.51 4.01 4.05 1wh2A11 LEU 28 H 0.06 -0.05 -0.49 -0.55 8.37 7.35 1wh2A11 LEU 28 HA 0.04 0.11 0.66 -0.75 4.35 4.40 1wh2A11 LEU 28 HB2 0.03 -0.12 -0.01 -0.04 1.64 1.49 1wh2A11 LEU 28 HB3 0.02 0.18 -0.16 -0.04 1.64 1.63 1wh2A11 LEU 28 HG 0.03 -0.01 -0.03 -0.04 1.64 1.59 1wh2A11 LEU 28 HD13 0.02 0.02 -0.00 -0.04 0.93 0.93 1wh2A11 LEU 28 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1wh2A11 VAL 29 H 0.06 0.17 0.16 -0.55 8.24 8.07 1wh2A11 VAL 29 HA 0.08 0.18 0.91 -0.75 4.13 4.55 1wh2A11 VAL 29 HB 0.08 -0.01 0.11 -0.04 2.12 2.26 1wh2A11 VAL 29 HG13 0.07 0.01 -0.10 -0.04 0.97 0.92 1wh2A11 VAL 29 HG23 0.30 -0.00 0.01 -0.04 0.95 1.21 1wh2A11 GLN 30 H -0.30 0.75 0.41 -0.55 8.47 8.78 1wh2A11 GLN 30 HA -0.08 0.17 0.79 -0.75 4.36 4.49 1wh2A11 GLN 30 HB2 -0.89 -0.03 -0.01 -0.04 2.15 1.18 1wh2A11 GLN 30 HB3 0.17 -0.02 0.04 -0.04 2.02 2.17 1wh2A11 GLN 30 HG2 -0.18 -0.00 -0.09 -0.04 2.40 2.10 1wh2A11 GLN 30 HG3 -0.03 -0.01 -0.03 -0.04 2.39 2.29 1wh2A11 GLN 30 HE21 0.04 -0.06 -0.06 -0.04 6.97 6.85 1wh2A11 GLN 30 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 1wh2A11 GLY 31 H -0.16 0.15 0.11 -0.55 8.43 7.99 1wh2A11 GLY 31 HA2 -1.62 0.13 0.15 -0.51 4.01 2.15 1wh2A11 GLY 31 HA3 -0.61 0.07 0.61 -0.51 4.01 3.58 1wh2A11 PRO 32 HA -0.30 0.22 0.19 -0.51 4.44 4.04 1wh2A11 PRO 32 HB2 -0.12 -0.15 -0.55 -0.04 2.28 1.42 1wh2A11 PRO 32 HB3 -0.19 -0.01 -0.29 -0.04 2.02 1.49 1wh2A11 PRO 32 HG2 -0.16 0.00 -0.09 -0.04 2.03 1.74 1wh2A11 PRO 32 HG3 -0.14 0.06 -0.03 -0.04 2.03 1.88 1wh2A11 PRO 32 HD2 -0.19 0.09 0.18 -0.04 3.68 3.72 1wh2A11 PRO 32 HD3 -0.17 0.09 0.18 -0.04 3.65 3.71 1wh2A11 PHE 33 H 0.08 0.68 0.30 -0.55 8.34 8.84 1wh2A11 PHE 33 HA 0.03 0.13 0.76 -0.75 4.62 4.79 1wh2A11 PHE 33 HB2 0.23 0.07 0.00 -0.04 3.15 3.42 1wh2A11 PHE 33 HB3 -0.03 -0.02 0.05 -0.04 3.06 3.02 1wh2A11 PHE 33 HD2 0.23 0.02 -0.05 -0.04 7.28 7.45 1wh2A11 PHE 33 HE2 0.17 -0.00 -0.19 -0.04 7.38 7.33 1wh2A11 PHE 33 HZ 0.25 -0.01 -0.05 -0.04 7.32 7.48 1wh2A11 SER 34 H 0.13 0.16 0.09 -0.55 8.46 8.30 1wh2A11 SER 34 HA 0.20 0.30 0.72 -0.75 4.49 4.96 1wh2A11 SER 34 HB2 0.03 0.13 0.02 -0.04 3.95 4.09 1wh2A11 SER 34 HB3 0.06 -0.01 -0.36 -0.04 3.93 3.58 1wh2A11 LEU 35 H 0.11 0.33 0.25 -0.55 8.37 8.51 1wh2A11 LEU 35 HA -0.10 0.03 0.40 -0.75 4.35 3.93 1wh2A11 LEU 35 HB2 -0.06 -0.00 0.13 -0.04 1.64 1.66 1wh2A11 LEU 35 HB3 -0.17 0.05 0.00 -0.04 1.64 1.48 1wh2A11 LEU 35 HG -0.47 0.14 0.13 -0.04 1.64 1.40 1wh2A11 LEU 35 HD13 -0.28 -0.01 -0.21 -0.04 0.93 0.39 1wh2A11 LEU 35 HD23 -1.20 -0.01 -0.06 -0.04 0.89 -0.42 1wh2A11 THR 36 H -0.01 0.46 -0.06 -0.55 8.28 8.12 1wh2A11 THR 36 HA -0.05 0.13 0.45 -0.75 4.39 4.16 1wh2A11 THR 36 HB -0.04 -0.06 0.11 -0.04 4.32 4.29 1wh2A11 THR 36 HG23 -0.04 0.01 -0.01 -0.04 1.22 1.14 1wh2A11 GLN 37 H -0.11 0.11 -0.25 -0.55 8.47 7.67 1wh2A11 GLN 37 HA -0.39 0.09 0.38 -0.75 4.36 3.69 1wh2A11 GLN 37 HB2 -0.26 -0.01 0.14 -0.04 2.15 1.99 1wh2A11 GLN 37 HB3 -0.91 0.04 -0.00 -0.04 2.02 1.11 1wh2A11 GLN 37 HG2 -0.31 0.06 0.01 -0.04 2.40 2.12 1wh2A11 GLN 37 HG3 -0.16 -0.04 0.02 -0.04 2.39 2.18 1wh2A11 GLN 37 HE21 -0.01 -0.20 0.07 -0.04 6.97 6.79 1wh2A11 GLN 37 HE22 0.05 0.08 0.04 -0.04 7.69 7.82 1wh2A11 LEU 38 H -0.11 0.50 -0.15 -0.55 8.37 8.06 1wh2A11 LEU 38 HA 0.26 0.02 0.36 -0.75 4.35 4.24 1wh2A11 LEU 38 HB2 0.05 0.07 0.09 -0.04 1.64 1.80 1wh2A11 LEU 38 HB3 0.25 -0.02 -0.06 -0.04 1.64 1.76 1wh2A11 LEU 38 HG 0.21 -0.02 -0.11 -0.04 1.64 1.68 1wh2A11 LEU 38 HD13 0.22 0.00 -0.26 -0.04 0.93 0.85 1wh2A11 LEU 38 HD23 0.61 0.00 -0.12 -0.04 0.89 1.34 1wh2A11 LYS 39 H -0.04 0.70 -0.16 -0.55 8.42 8.37 1wh2A11 LYS 39 HA 0.03 -0.02 0.47 -0.75 4.32 4.04 1wh2A11 LYS 39 HB2 -0.02 0.02 0.09 -0.04 1.87 1.92 1wh2A11 LYS 39 HB3 -0.04 0.13 0.17 -0.04 1.79 2.01 1wh2A11 LYS 39 HG2 -0.02 -0.00 -0.19 -0.04 1.46 1.21 1wh2A11 LYS 39 HG3 -0.00 -0.09 0.00 -0.04 1.46 1.33 1wh2A11 LYS 39 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 1wh2A11 LYS 39 HD3 -0.02 0.05 0.00 -0.04 1.68 1.67 1wh2A11 LYS 39 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.88 1wh2A11 LYS 39 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1wh2A11 ALA 40 H -0.12 0.50 -0.16 -0.55 8.40 8.07 1wh2A11 ALA 40 HA -0.03 0.03 0.31 -0.75 4.34 3.89 1wh2A11 ALA 40 HB3 -0.17 0.03 0.08 -0.04 1.41 1.32 1wh2A11 TRP 41 H -0.03 0.47 -0.26 -0.55 7.97 7.60 1wh2A11 TRP 41 HA -0.09 0.07 0.56 -0.75 4.62 4.41 1wh2A11 TRP 41 HB2 -0.48 0.13 0.12 -0.04 3.23 2.96 1wh2A11 TRP 41 HB3 -0.82 -0.06 -0.07 -0.04 3.23 2.24 1wh2A11 TRP 41 HD1 -0.33 0.01 -0.04 -0.04 7.22 6.83 1wh2A11 TRP 41 HE1 -0.42 -0.01 -0.03 -0.04 10.20 9.70 1wh2A11 TRP 41 HE3 -0.29 0.01 -0.09 -0.04 7.59 7.18 1wh2A11 TRP 41 HZ2 -0.32 0.00 -0.04 -0.04 7.44 7.04 1wh2A11 TRP 41 HZ3 -0.79 -0.03 -0.12 -0.04 7.13 6.15 1wh2A11 TRP 41 HH2 -1.56 -0.02 -0.07 -0.04 7.19 5.50 1wh2A11 SER 42 H 0.05 0.60 -0.11 -0.55 8.46 8.46 1wh2A11 SER 42 HA -0.05 -0.08 0.30 -0.75 4.49 3.91 1wh2A11 SER 42 HB2 0.15 0.10 0.09 -0.04 3.95 4.24 1wh2A11 SER 42 HB3 0.05 0.12 0.13 -0.04 3.93 4.19 1wh2A11 ASP 43 H 0.02 0.67 -0.17 -0.55 8.40 8.37 1wh2A11 ASP 43 HA -0.00 -0.01 0.39 -0.75 4.63 4.26 1wh2A11 ASP 43 HB2 0.01 0.12 0.12 -0.04 2.71 2.92 1wh2A11 ASP 43 HB3 0.00 -0.00 -0.09 -0.04 2.70 2.57 1wh2A11 ALA 44 H 0.02 0.29 -0.67 -0.55 8.40 7.50 1wh2A11 ALA 44 HA -0.04 0.10 0.59 -0.75 4.34 4.23 1wh2A11 ALA 44 HB3 0.09 -0.00 0.14 -0.04 1.41 1.60 1wh2A11 GLU 45 H -0.07 0.38 -0.24 -0.55 8.60 8.12 1wh2A11 GLU 45 HA -0.09 0.04 0.31 -0.75 4.29 3.80 1wh2A11 GLU 45 HB2 -0.16 0.17 0.12 -0.04 2.09 2.18 1wh2A11 GLU 45 HB3 -0.10 -0.05 0.22 -0.04 1.99 2.01 1wh2A11 GLU 45 HG2 -0.06 0.07 -0.18 -0.04 2.34 2.13 1wh2A11 GLU 45 HG3 -0.07 -0.02 -0.08 -0.04 2.34 2.13 1wh2A11 TYR 46 H -0.15 0.38 -0.21 -0.55 8.29 7.76 1wh2A11 TYR 46 HA -0.31 0.09 0.41 -0.75 4.56 4.01 1wh2A11 TYR 46 HB2 -0.69 0.01 -0.02 -0.04 3.06 2.32 1wh2A11 TYR 46 HB3 -0.99 -0.06 0.03 -0.04 2.98 1.92 1wh2A11 TYR 46 HD2 -0.26 0.01 0.05 -0.04 7.15 6.90 1wh2A11 TYR 46 HE2 -0.10 -0.01 -0.00 -0.04 6.85 6.70 1wh2A11 PHE 47 H -0.15 0.15 -0.63 -0.55 8.34 7.16 1wh2A11 PHE 47 HA -0.31 0.13 0.64 -0.75 4.62 4.32 1wh2A11 PHE 47 HB2 -0.40 0.02 -0.07 -0.04 3.15 2.66 1wh2A11 PHE 47 HB3 -0.78 -0.13 0.13 -0.04 3.06 2.24 1wh2A11 PHE 47 HD2 -0.62 0.06 -0.02 -0.04 7.28 6.66 1wh2A11 PHE 47 HE2 -0.60 -0.01 -0.06 -0.04 7.38 6.67 1wh2A11 PHE 47 HZ -0.45 -0.03 -0.10 -0.04 7.32 6.70 1wh2A11 THR 48 H 0.18 0.08 0.14 -0.55 8.28 8.14 1wh2A11 THR 48 HA 0.07 0.26 0.70 -0.75 4.39 4.66 1wh2A11 THR 48 HB 0.10 0.01 0.05 -0.04 4.32 4.43 1wh2A11 THR 48 HG23 0.13 0.05 -0.08 -0.04 1.22 1.27 1wh2A11 LYS 49 H 0.06 0.21 0.12 -0.55 8.42 8.26 1wh2A11 LYS 49 HA 0.06 0.12 0.38 -0.75 4.32 4.13 1wh2A11 LYS 49 HB2 0.04 0.01 0.08 -0.04 1.87 1.96 1wh2A11 LYS 49 HB3 0.03 0.03 0.18 -0.04 1.79 2.00 1wh2A11 LYS 49 HG2 0.02 0.03 0.05 -0.04 1.46 1.52 1wh2A11 LYS 49 HG3 0.03 0.03 0.00 -0.04 1.46 1.48 1wh2A11 LYS 49 HD2 0.03 -0.06 0.10 -0.04 1.69 1.71 1wh2A11 LYS 49 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1wh2A11 LYS 49 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 1wh2A11 LYS 49 HE3 0.00 0.06 0.03 -0.04 2.99 3.03 1wh2A11 GLN 50 H 0.12 0.07 -0.91 -0.55 8.47 7.20 1wh2A11 GLN 50 HA 0.06 0.14 0.59 -0.75 4.36 4.39 1wh2A11 GLN 50 HB2 0.05 -0.04 -0.05 -0.04 2.15 2.07 1wh2A11 GLN 50 HB3 0.03 0.02 0.14 -0.04 2.02 2.17 1wh2A11 GLN 50 HG2 0.03 0.04 0.04 -0.04 2.40 2.48 1wh2A11 GLN 50 HG3 0.04 -0.01 -0.51 -0.04 2.39 1.87 1wh2A11 GLN 50 HE21 0.03 0.01 -0.07 -0.04 6.97 6.89 1wh2A11 GLN 50 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 1wh2A11 PHE 51 H 0.20 0.26 0.05 -0.55 8.34 8.30 1wh2A11 PHE 51 HA -0.05 0.10 0.46 -0.75 4.62 4.38 1wh2A11 PHE 51 HB2 -0.04 -0.06 0.20 -0.04 3.15 3.22 1wh2A11 PHE 51 HB3 -0.08 -0.03 0.10 -0.04 3.06 3.01 1wh2A11 PHE 51 HD2 -0.27 -0.11 -0.08 -0.04 7.28 6.77 1wh2A11 PHE 51 HE2 -0.65 -0.01 -0.04 -0.04 7.38 6.64 1wh2A11 PHE 51 HZ -1.97 -0.04 -0.07 -0.04 7.32 5.19 1wh2A11 ARG 52 H -0.77 0.21 0.25 -0.55 8.46 7.60 1wh2A11 ARG 52 HA -0.04 0.05 1.00 -0.75 4.34 4.59 1wh2A11 ARG 52 HB2 -0.08 -0.02 -0.04 -0.04 1.90 1.71 1wh2A11 ARG 52 HB3 0.04 0.03 -0.20 -0.04 1.80 1.63 1wh2A11 ARG 52 HG2 0.01 0.19 -0.42 -0.04 1.67 1.41 1wh2A11 ARG 52 HG3 0.00 -0.12 -0.55 -0.04 1.67 0.96 1wh2A11 ARG 52 HD2 -0.02 0.07 -0.45 -0.04 3.22 2.77 1wh2A11 ARG 52 HD3 -0.06 -0.01 -0.08 -0.04 3.22 3.03 1wh2A11 VAL 53 H 0.09 0.60 0.29 -0.55 8.24 8.68 1wh2A11 VAL 53 HA 0.12 0.21 0.80 -0.75 4.13 4.51 1wh2A11 VAL 53 HB 0.29 0.04 0.03 -0.04 2.12 2.43 1wh2A11 VAL 53 HG13 0.17 -0.01 -0.21 -0.04 0.97 0.87 1wh2A11 VAL 53 HG23 -0.07 -0.03 -0.11 -0.04 0.95 0.70 1wh2A11 TRP 54 H -0.06 0.61 0.30 -0.55 7.97 8.27 1wh2A11 TRP 54 HA 0.24 0.12 0.66 -0.75 4.62 4.89 1wh2A11 TRP 54 HB2 0.02 0.00 -0.09 -0.04 3.23 3.13 1wh2A11 TRP 54 HB3 0.05 0.02 -0.20 -0.04 3.23 3.07 1wh2A11 TRP 54 HD1 -0.03 0.10 -0.27 -0.04 7.22 6.98 1wh2A11 TRP 54 HE1 -0.02 0.04 -0.11 -0.04 10.20 10.08 1wh2A11 TRP 54 HE3 0.02 -0.04 -0.23 -0.04 7.59 7.30 1wh2A11 TRP 54 HZ2 -0.01 0.04 -0.13 -0.04 7.44 7.30 1wh2A11 TRP 54 HZ3 -0.02 -0.02 -0.01 -0.04 7.13 7.04 1wh2A11 TRP 54 HH2 0.01 0.05 -0.34 -0.04 7.19 6.86 1wh2A11 MET 55 H 0.04 0.13 0.13 -0.55 8.47 8.23 1wh2A11 MET 55 HA -0.78 0.27 0.69 -0.75 4.52 3.94 1wh2A11 MET 55 HB2 -0.21 -0.06 0.10 -0.04 2.15 1.95 1wh2A11 MET 55 HB3 -0.33 0.12 -0.04 -0.04 2.03 1.74 1wh2A11 MET 55 HG2 -1.38 0.08 0.11 -0.04 2.63 1.40 1wh2A11 MET 55 HG3 -1.09 -0.06 0.06 -0.04 2.56 1.43 1wh2A11 MET 55 HE3 -0.19 -0.01 0.01 -0.04 2.10 1.88 1wh2A11 THR 56 H -0.39 0.46 0.24 -0.55 8.28 8.04 1wh2A11 THR 56 HA -0.15 0.01 0.45 -0.75 4.39 3.95 1wh2A11 THR 56 HB -0.12 0.04 0.05 -0.04 4.32 4.25 1wh2A11 THR 56 HG23 -0.19 0.03 -0.10 -0.04 1.22 0.91 1wh2A11 GLY 57 H 0.06 0.21 0.28 -0.55 8.43 8.43 1wh2A11 GLY 57 HA2 0.05 -0.00 0.31 -0.51 4.01 3.86 1wh2A11 GLY 57 HA3 -0.00 0.12 0.54 -0.51 4.01 4.16 1wh2A11 GLU 58 H 0.13 0.42 -0.27 -0.55 8.60 8.34 1wh2A11 GLU 58 HA 0.04 0.11 0.60 -0.75 4.29 4.28 1wh2A11 GLU 58 HB2 0.21 -0.02 0.04 -0.04 2.09 2.29 1wh2A11 GLU 58 HB3 0.11 0.04 0.04 -0.04 1.99 2.13 1wh2A11 GLU 58 HG2 0.01 0.04 0.02 -0.04 2.34 2.36 1wh2A11 GLU 58 HG3 -0.03 -0.00 -0.04 -0.04 2.34 2.22 1wh2A11 SER 59 H -0.03 0.14 0.14 -0.55 8.46 8.16 1wh2A11 SER 59 HA -0.19 0.16 0.73 -0.75 4.49 4.43 1wh2A11 SER 59 HB2 -0.15 -0.14 -0.02 -0.04 3.95 3.60 1wh2A11 SER 59 HB3 -0.11 0.10 0.10 -0.04 3.93 3.98 1wh2A11 MET 60 H -0.60 0.25 0.11 -0.55 8.47 7.68 1wh2A11 MET 60 HA -1.77 0.08 0.19 -0.75 4.52 2.27 1wh2A11 MET 60 HB2 -1.11 0.05 0.09 -0.04 2.15 1.14 1wh2A11 MET 60 HB3 -0.56 0.02 0.00 -0.04 2.03 1.45 1wh2A11 MET 60 HG2 -0.64 0.03 -0.05 -0.04 2.63 1.92 1wh2A11 MET 60 HG3 -2.45 -0.02 -0.01 -0.04 2.56 0.04 1wh2A11 MET 60 HE3 -0.26 0.01 -0.04 -0.04 2.10 1.77 1wh2A11 GLU 61 H -0.29 0.03 -0.38 -0.55 8.60 7.41 1wh2A11 GLU 61 HA -0.15 0.16 0.57 -0.75 4.29 4.11 1wh2A11 GLU 61 HB2 -0.12 -0.04 0.03 -0.04 2.09 1.92 1wh2A11 GLU 61 HB3 -0.08 0.06 0.06 -0.04 1.99 1.98 1wh2A11 GLU 61 HG2 -0.12 0.06 -0.00 -0.04 2.34 2.24 1wh2A11 GLU 61 HG3 -0.16 -0.08 -0.02 -0.04 2.34 2.04 1wh2A11 SER 62 H -0.13 0.37 -0.33 -0.55 8.46 7.82 1wh2A11 SER 62 HA -0.01 0.15 0.61 -0.75 4.49 4.49 1wh2A11 SER 62 HB2 0.01 0.04 0.07 -0.04 3.95 4.03 1wh2A11 SER 62 HB3 0.02 -0.01 0.15 -0.04 3.93 4.05 1wh2A11 ALA 63 H -0.04 0.26 -0.58 -0.55 8.40 7.50 1wh2A11 ALA 63 HA 0.28 0.06 0.59 -0.75 4.34 4.53 1wh2A11 ALA 63 HB3 0.17 -0.03 -0.10 -0.04 1.41 1.41 1wh2A11 VAL 64 H 0.20 0.43 0.36 -0.55 8.24 8.68 1wh2A11 VAL 64 HA 0.07 0.15 0.65 -0.75 4.13 4.25 1wh2A11 VAL 64 HB 0.07 -0.06 0.08 -0.04 2.12 2.16 1wh2A11 VAL 64 HG13 0.11 0.04 -0.00 -0.04 0.97 1.08 1wh2A11 VAL 64 HG23 0.09 0.00 -0.05 -0.04 0.95 0.95 1wh2A11 LEU 65 H 0.04 0.15 0.16 -0.55 8.37 8.18 1wh2A11 LEU 65 HA 0.03 0.26 0.56 -0.75 4.35 4.44 1wh2A11 LEU 65 HB2 0.04 -0.02 0.21 -0.04 1.64 1.82 1wh2A11 LEU 65 HB3 0.04 -0.15 0.04 -0.04 1.64 1.53 1wh2A11 LEU 65 HG 0.03 0.04 0.07 -0.04 1.64 1.74 1wh2A11 LEU 65 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 1wh2A11 LEU 65 HD23 0.03 0.03 -0.09 -0.04 0.89 0.83 1wh2A11 LEU 66 H 0.06 0.68 0.44 -0.55 8.37 9.01 1wh2A11 LEU 66 HA -0.03 0.04 0.40 -0.75 4.35 4.01 1wh2A11 LEU 66 HB2 0.21 0.02 -0.12 -0.04 1.64 1.70 1wh2A11 LEU 66 HB3 0.20 0.05 -0.01 -0.04 1.64 1.85 1wh2A11 LEU 66 HG 0.09 0.01 -0.23 -0.04 1.64 1.47 1wh2A11 LEU 66 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.79 1wh2A11 LEU 66 HD23 0.20 0.02 -0.16 -0.04 0.89 0.91 1wh2A11 THR 67 H 0.06 0.14 -0.29 -0.55 8.28 7.64 1wh2A11 THR 67 HA 0.03 0.12 0.29 -0.75 4.39 4.08 1wh2A11 THR 67 HB 0.03 0.06 -0.05 -0.04 4.32 4.33 1wh2A11 THR 67 HG23 0.05 0.02 -0.03 -0.04 1.22 1.22 1wh2A11 ASP 68 H 0.03 0.18 -0.32 -0.55 8.40 7.73 1wh2A11 ASP 68 HA 0.03 0.10 0.43 -0.75 4.63 4.43 1wh2A11 ASP 68 HB2 0.04 -0.06 0.14 -0.04 2.71 2.79 1wh2A11 ASP 68 HB3 0.05 0.05 0.10 -0.04 2.70 2.86 1wh2A11 VAL 69 H -0.00 0.40 -0.13 -0.55 8.24 7.96 1wh2A11 VAL 69 HA 0.11 0.00 0.35 -0.75 4.13 3.83 1wh2A11 VAL 69 HB -0.16 0.13 0.09 -0.04 2.12 2.13 1wh2A11 VAL 69 HG13 -0.40 -0.01 -0.09 -0.04 0.97 0.43 1wh2A11 VAL 69 HG23 -0.18 0.02 -0.05 -0.04 0.95 0.69 1wh2A11 LEU 70 H -0.02 0.50 -0.25 -0.55 8.37 8.05 1wh2A11 LEU 70 HA -0.02 0.01 0.31 -0.75 4.35 3.89 1wh2A11 LEU 70 HB2 0.01 0.01 0.11 -0.04 1.64 1.73 1wh2A11 LEU 70 HB3 0.00 0.03 -0.10 -0.04 1.64 1.53 1wh2A11 LEU 70 HG -0.00 0.01 -0.00 -0.04 1.64 1.60 1wh2A11 LEU 70 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.82 1wh2A11 LEU 70 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.76 1wh2A11 ARG 71 H 0.01 0.31 -0.36 -0.55 8.46 7.86 1wh2A11 ARG 71 HA -0.00 0.06 0.57 -0.75 4.34 4.22 1wh2A11 ARG 71 HB2 0.00 -0.05 0.08 -0.04 1.90 1.90 1wh2A11 ARG 71 HB3 0.01 0.11 0.20 -0.04 1.80 2.08 1wh2A11 ARG 71 HG2 -0.00 -0.02 -0.12 -0.04 1.67 1.48 1wh2A11 ARG 71 HG3 -0.01 0.01 -0.14 -0.04 1.67 1.49 1wh2A11 ARG 71 HD2 0.01 -0.03 0.01 -0.04 3.22 3.16 1wh2A11 ARG 71 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 1wh2A11 LEU 72 H 0.01 0.50 -0.01 -0.55 8.37 8.32 1wh2A11 LEU 72 HA -0.06 -0.00 0.20 -0.75 4.35 3.74 1wh2A11 LEU 72 HB2 0.05 -0.02 0.15 -0.04 1.64 1.77 1wh2A11 LEU 72 HB3 -0.26 -0.06 0.01 -0.04 1.64 1.29 1wh2A11 LEU 72 HG 0.01 0.11 0.05 -0.04 1.64 1.78 1wh2A11 LEU 72 HD13 0.13 -0.04 -0.10 -0.04 0.93 0.87 1wh2A11 LEU 72 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.79 1wh2A11 SER 73 H 0.00 0.64 -0.08 -0.55 8.46 8.48 1wh2A11 SER 73 HA -0.03 0.01 0.49 -0.75 4.49 4.20 1wh2A11 SER 73 HB2 0.01 0.14 0.08 -0.04 3.95 4.14 1wh2A11 SER 73 HB3 0.03 -0.10 0.10 -0.04 3.93 3.92 1wh2A11 GLY 74 H -0.04 0.72 -0.12 -0.55 8.43 8.44 1wh2A11 GLY 74 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 1wh2A11 GLY 74 HA3 -0.02 0.07 0.34 -0.51 4.01 3.90 1wh2A11 PRO 75 HA -0.02 0.00 0.55 -0.51 4.44 4.46 1wh2A11 PRO 75 HB2 -0.01 0.11 -0.02 -0.04 2.28 2.32 1wh2A11 PRO 75 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.05 1wh2A11 PRO 75 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 1wh2A11 PRO 75 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 1wh2A11 PRO 75 HD2 -0.01 0.12 0.20 -0.04 3.68 3.95 1wh2A11 PRO 75 HD3 -0.01 0.09 0.15 -0.04 3.65 3.85 1wh2A11 SER 76 H -0.02 0.08 0.24 -0.55 8.46 8.21 1wh2A11 SER 76 HA -0.02 0.10 0.61 -0.75 4.49 4.43 1wh2A11 SER 76 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.01 1wh2A11 SER 76 HB3 -0.01 -0.05 0.08 -0.04 3.93 3.91 1wh2A11 SER 77 H -0.01 -0.07 0.22 -0.55 8.46 8.05 1wh2A11 SER 77 HA -0.01 0.06 0.40 -0.75 4.49 4.19 1wh2A11 SER 77 HB2 -0.01 0.13 -0.40 -0.04 3.95 3.63 1wh2A11 SER 77 HB3 -0.01 -0.02 -0.10 -0.04 3.93 3.77 1wh2A11 GLY 78 H -0.01 0.19 0.12 -0.55 8.43 8.19 1wh2A11 GLY 78 HA2 -0.00 0.13 0.27 -0.51 4.01 3.90 1wh2A11 GLY 78 HA3 -0.00 0.10 0.21 -0.51 4.01 3.81