============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 11 1.000 -54.414 56.643 22.128 -99.200 -91.000 TYR 16 0.840 -48.998 44.051 24.405 -99.200 -91.000 PHE 25 1.000 -59.817 54.350 22.415 -99.200 -91.000 PHE 63 1.000 -62.214 38.361 27.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wh3R1 LYS 19 HA -0.01 -0.04 0.19 -0.75 4.32 3.71 2wh3R1 LYS 19 HB2 -0.01 -0.00 0.05 -0.04 1.87 1.87 2wh3R1 LYS 19 HB3 -0.01 -0.09 0.10 -0.04 1.79 1.75 2wh3R1 LYS 19 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.39 2wh3R1 LYS 19 HG3 -0.01 0.02 -0.17 -0.04 1.46 1.26 2wh3R1 LYS 19 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 2wh3R1 LYS 19 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.57 2wh3R1 LYS 19 HE2 -0.01 0.00 0.02 -0.04 2.99 2.97 2wh3R1 LYS 19 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 2wh3R1 ALA 20 H -0.02 0.18 0.01 -0.55 8.40 8.02 2wh3R1 ALA 20 HA -0.01 0.11 0.94 -0.75 4.34 4.63 2wh3R1 ALA 20 HB3 -0.02 0.00 0.05 -0.04 1.41 1.40 2wh3R1 LYS 21 H -0.01 0.13 0.02 -0.55 8.42 8.01 2wh3R1 LYS 21 HA -0.01 0.09 0.26 -0.75 4.32 3.91 2wh3R1 LYS 21 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.92 2wh3R1 LYS 21 HB3 0.01 -0.18 -0.07 -0.04 1.79 1.51 2wh3R1 LYS 21 HG2 0.00 0.07 -0.02 -0.04 1.46 1.47 2wh3R1 LYS 21 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.40 2wh3R1 LYS 21 HD2 0.02 0.00 -0.41 -0.04 1.69 1.27 2wh3R1 LYS 21 HD3 0.01 0.11 -0.21 -0.04 1.68 1.54 2wh3R1 LYS 21 HE2 0.01 0.10 -0.20 -0.04 2.99 2.86 2wh3R1 LYS 21 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 2wh3R1 VAL 22 H -0.04 0.59 0.16 -0.55 8.24 8.39 2wh3R1 VAL 22 HA -0.12 0.14 0.64 -0.75 4.13 4.04 2wh3R1 VAL 22 HB -0.23 0.04 0.12 -0.04 2.12 2.01 2wh3R1 VAL 22 HG13 -0.52 -0.01 0.05 -0.04 0.97 0.44 2wh3R1 VAL 22 HG23 -0.13 0.01 -0.01 -0.04 0.95 0.79 2wh3R1 LYS 23 H -0.00 -0.02 -0.71 -0.55 8.42 7.13 2wh3R1 LYS 23 HA 0.12 0.21 0.74 -0.75 4.32 4.64 2wh3R1 LYS 23 HB2 0.07 0.23 0.17 -0.04 1.87 2.30 2wh3R1 LYS 23 HB3 0.04 -0.17 0.14 -0.04 1.79 1.75 2wh3R1 LYS 23 HG2 0.05 0.03 0.08 -0.04 1.46 1.58 2wh3R1 LYS 23 HG3 0.06 -0.05 -0.14 -0.04 1.46 1.28 2wh3R1 LYS 23 HD2 0.14 -0.00 -0.00 -0.04 1.69 1.79 2wh3R1 LYS 23 HD3 0.10 0.07 -0.08 -0.04 1.68 1.73 2wh3R1 LYS 23 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 2wh3R1 LYS 23 HE3 0.05 -0.01 -0.06 -0.04 2.99 2.93 2wh3R1 ALA 24 H 0.03 0.11 0.02 -0.55 8.40 8.01 2wh3R1 ALA 24 HA 0.05 0.17 0.49 -0.75 4.34 4.30 2wh3R1 ALA 24 HB3 0.02 0.00 0.13 -0.04 1.41 1.52 2wh3R1 THR 25 H 0.01 0.25 -1.36 -0.55 8.28 6.62 2wh3R1 THR 25 HA -0.02 0.11 0.61 -0.75 4.39 4.34 2wh3R1 THR 25 HB -0.11 0.09 -0.14 -0.04 4.32 4.12 2wh3R1 THR 25 HG23 -0.07 -0.02 0.07 -0.04 1.22 1.15 2wh3R1 LEU 26 H 0.07 0.33 -0.07 -0.55 8.37 8.14 2wh3R1 LEU 26 HA 0.01 0.11 0.88 -0.75 4.35 4.60 2wh3R1 LEU 26 HB2 0.29 0.09 0.07 -0.04 1.64 2.04 2wh3R1 LEU 26 HB3 -0.01 -0.12 0.06 -0.04 1.64 1.53 2wh3R1 LEU 26 HG -0.13 -0.00 -0.30 -0.04 1.64 1.17 2wh3R1 LEU 26 HD13 -0.56 -0.01 -0.01 -0.04 0.93 0.31 2wh3R1 LEU 26 HD23 -0.16 0.11 -0.07 -0.04 0.89 0.73 2wh3R1 GLY 27 H 0.09 0.08 0.08 -0.55 8.43 8.13 2wh3R1 GLY 27 HA2 0.07 0.15 0.39 -0.51 4.01 4.11 2wh3R1 GLY 27 HA3 0.08 -0.02 0.35 -0.51 4.01 3.91 2wh3R1 GLU 28 H 0.06 0.12 0.07 -0.55 8.60 8.30 2wh3R1 GLU 28 HA 0.01 0.14 0.40 -0.75 4.29 4.08 2wh3R1 GLU 28 HB2 0.02 -0.02 0.18 -0.04 2.09 2.23 2wh3R1 GLU 28 HB3 -0.00 0.02 0.14 -0.04 1.99 2.10 2wh3R1 GLU 28 HG2 0.01 0.05 0.04 -0.04 2.34 2.39 2wh3R1 GLU 28 HG3 0.02 -0.04 0.11 -0.04 2.34 2.39 2wh3R1 PHE 29 H 0.24 0.92 -0.23 -0.55 8.34 8.71 2wh3R1 PHE 29 HA 0.01 0.02 0.56 -0.75 4.62 4.46 2wh3R1 PHE 29 HB2 0.03 -0.04 0.03 -0.04 3.15 3.12 2wh3R1 PHE 29 HB3 0.03 -0.04 -0.06 -0.04 3.06 2.95 2wh3R1 PHE 29 HD2 0.05 0.15 -0.12 -0.04 7.28 7.32 2wh3R1 PHE 29 HE2 0.09 0.02 -0.09 -0.04 7.38 7.36 2wh3R1 PHE 29 HZ 0.16 -0.02 -0.09 -0.04 7.32 7.33 2wh3R1 ASP 30 H 0.08 0.08 0.18 -0.55 8.40 8.20 2wh3R1 ASP 30 HA -0.24 0.15 0.58 -0.75 4.63 4.37 2wh3R1 ASP 30 HB2 -0.05 0.10 0.07 -0.04 2.71 2.79 2wh3R1 ASP 30 HB3 -0.00 -0.01 0.14 -0.04 2.70 2.79 2wh3R1 LEU 31 H -0.18 0.19 0.05 -0.55 8.37 7.89 2wh3R1 LEU 31 HA 0.07 0.20 0.83 -0.75 4.35 4.69 2wh3R1 LEU 31 HB2 -0.07 0.01 0.10 -0.04 1.64 1.64 2wh3R1 LEU 31 HB3 -0.18 0.10 -0.09 -0.04 1.64 1.43 2wh3R1 LEU 31 HG -0.10 0.01 -0.01 -0.04 1.64 1.50 2wh3R1 LEU 31 HD13 -0.11 -0.00 -0.05 -0.04 0.93 0.73 2wh3R1 LEU 31 HD23 -0.24 0.01 0.01 -0.04 0.89 0.63 2wh3R1 ARG 32 H -0.03 0.04 -0.21 -0.55 8.46 7.72 2wh3R1 ARG 32 HA 0.01 0.27 0.67 -0.75 4.34 4.54 2wh3R1 ARG 32 HB2 -0.03 0.01 -0.10 -0.04 1.90 1.74 2wh3R1 ARG 32 HB3 -0.03 -0.03 -0.03 -0.04 1.80 1.67 2wh3R1 ARG 32 HG2 -0.00 -0.01 0.04 -0.04 1.67 1.66 2wh3R1 ARG 32 HG3 0.03 0.01 0.20 -0.04 1.67 1.87 2wh3R1 ARG 32 HD2 0.02 0.01 0.05 -0.04 3.22 3.25 2wh3R1 ARG 32 HD3 0.00 0.08 0.07 -0.04 3.22 3.33 2wh3R1 ASP 33 H -0.01 0.09 -0.10 -0.55 8.40 7.84 2wh3R1 ASP 33 HA -0.28 0.24 0.89 -0.75 4.63 4.73 2wh3R1 ASP 33 HB2 -0.08 0.05 0.01 -0.04 2.71 2.65 2wh3R1 ASP 33 HB3 -0.02 0.05 0.19 -0.04 2.70 2.88 2wh3R1 TYR 34 H -0.55 0.31 -0.03 -0.55 8.29 7.46 2wh3R1 TYR 34 HA -0.00 0.10 0.36 -0.75 4.56 4.26 2wh3R1 TYR 34 HB2 -0.01 0.03 0.15 -0.04 3.06 3.18 2wh3R1 TYR 34 HB3 -0.01 0.04 0.10 -0.04 2.98 3.07 2wh3R1 TYR 34 HD2 -0.00 0.03 -0.02 -0.04 7.15 7.12 2wh3R1 TYR 34 HE2 0.00 0.02 0.00 -0.04 6.85 6.84 2wh3R1 ARG 35 H -0.08 0.17 -0.66 -0.55 8.46 7.35 2wh3R1 ARG 35 HA 0.05 0.24 0.79 -0.75 4.34 4.67 2wh3R1 ARG 35 HB2 -0.11 -0.04 -0.08 -0.04 1.90 1.63 2wh3R1 ARG 35 HB3 -0.02 0.03 0.06 -0.04 1.80 1.84 2wh3R1 ARG 35 HG2 0.13 0.24 -0.16 -0.04 1.67 1.83 2wh3R1 ARG 35 HG3 -0.46 -0.16 -0.52 -0.04 1.67 0.50 2wh3R1 ARG 35 HD2 0.03 0.04 -0.02 -0.04 3.22 3.23 2wh3R1 ARG 35 HD3 0.00 0.02 -0.06 -0.04 3.22 3.14 2wh3R1 ASN 36 H -0.02 0.17 0.08 -0.55 8.53 8.23 2wh3R1 ASN 36 HA -0.00 0.14 0.44 -0.75 4.76 4.58 2wh3R1 ASN 36 HB2 0.03 0.05 0.21 -0.04 2.88 3.13 2wh3R1 ASN 36 HB3 0.01 0.01 0.22 -0.04 2.79 2.99 2wh3R1 ASN 36 HD21 -0.01 0.03 0.02 -0.04 7.03 7.02 2wh3R1 ASN 36 HD22 -0.00 0.05 -0.00 -0.04 7.74 7.74 2wh3R1 VAL 37 H 0.01 0.94 -0.55 -0.55 8.24 8.09 2wh3R1 VAL 37 HA 0.02 -0.01 0.17 -0.75 4.13 3.56 2wh3R1 VAL 37 HB 0.02 0.09 -0.06 -0.04 2.12 2.12 2wh3R1 VAL 37 HG13 0.03 0.08 0.00 -0.04 0.97 1.03 2wh3R1 VAL 37 HG23 0.01 0.00 0.07 -0.04 0.95 0.99 2wh3R1 GLU 38 H -0.00 0.11 -0.21 -0.55 8.60 7.95 2wh3R1 GLU 38 HA -0.01 0.08 0.32 -0.75 4.29 3.92 2wh3R1 GLU 38 HB2 -0.02 -0.01 -0.01 -0.04 2.09 2.01 2wh3R1 GLU 38 HB3 -0.02 0.04 0.06 -0.04 1.99 2.03 2wh3R1 GLU 38 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 2wh3R1 GLU 38 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.28 2wh3R1 VAL 39 H -0.02 0.98 -0.19 -0.55 8.24 8.46 2wh3R1 VAL 39 HA -0.13 0.10 0.56 -0.75 4.13 3.91 2wh3R1 VAL 39 HB -0.03 -0.10 0.16 -0.04 2.12 2.11 2wh3R1 VAL 39 HG13 -0.52 0.00 -0.08 -0.04 0.97 0.33 2wh3R1 VAL 39 HG23 -0.04 -0.02 0.08 -0.04 0.95 0.93 2wh3R1 LEU 40 H 0.03 0.15 -0.09 -0.55 8.37 7.91 2wh3R1 LEU 40 HA 0.25 0.02 0.34 -0.75 4.35 4.21 2wh3R1 LEU 40 HB2 0.04 0.03 -0.06 -0.04 1.64 1.61 2wh3R1 LEU 40 HB3 0.02 0.01 -0.09 -0.04 1.64 1.54 2wh3R1 LEU 40 HG 0.03 -0.03 -0.11 -0.04 1.64 1.49 2wh3R1 LEU 40 HD13 0.03 0.02 -0.18 -0.04 0.93 0.76 2wh3R1 LEU 40 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.72 2wh3R1 LYS 41 H 0.04 1.03 -0.04 -0.55 8.42 8.90 2wh3R1 LYS 41 HA 0.03 -0.02 0.25 -0.75 4.32 3.83 2wh3R1 LYS 41 HB2 0.01 0.00 -0.10 -0.04 1.87 1.74 2wh3R1 LYS 41 HB3 -0.00 0.05 -0.09 -0.04 1.79 1.71 2wh3R1 LYS 41 HG2 -0.00 -0.05 -0.08 -0.04 1.46 1.28 2wh3R1 LYS 41 HG3 -0.00 0.03 -0.10 -0.04 1.46 1.35 2wh3R1 LYS 41 HD2 0.01 0.00 0.03 -0.04 1.69 1.70 2wh3R1 LYS 41 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.61 2wh3R1 LYS 41 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2wh3R1 LYS 41 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 2wh3R1 ARG 42 H 0.02 0.31 -0.91 -0.55 8.46 7.33 2wh3R1 ARG 42 HA -0.07 0.03 0.43 -0.75 4.34 3.98 2wh3R1 ARG 42 HB2 -0.14 0.07 0.12 -0.04 1.90 1.91 2wh3R1 ARG 42 HB3 -0.36 0.07 0.13 -0.04 1.80 1.60 2wh3R1 ARG 42 HG2 -0.36 -0.03 -0.09 -0.04 1.67 1.14 2wh3R1 ARG 42 HG3 -0.16 -0.05 0.05 -0.04 1.67 1.47 2wh3R1 ARG 42 HD2 -0.32 0.01 0.01 -0.04 3.22 2.88 2wh3R1 ARG 42 HD3 -0.18 -0.04 0.01 -0.04 3.22 2.96 2wh3R1 PHE 43 H 0.37 0.34 0.04 -0.55 8.34 8.54 2wh3R1 PHE 43 HA -0.02 0.05 0.36 -0.75 4.62 4.26 2wh3R1 PHE 43 HB2 -0.01 0.04 0.08 -0.04 3.15 3.22 2wh3R1 PHE 43 HB3 0.00 -0.10 0.21 -0.04 3.06 3.13 2wh3R1 PHE 43 HD2 -0.02 0.02 0.10 -0.04 7.28 7.35 2wh3R1 PHE 43 HE2 -0.10 -0.02 -0.09 -0.04 7.38 7.13 2wh3R1 PHE 43 HZ 0.16 0.00 -0.01 -0.04 7.32 7.43 2wh3R1 LEU 44 H 0.05 0.42 -0.90 -0.55 8.37 7.39 2wh3R1 LEU 44 HA 0.05 0.21 1.00 -0.75 4.35 4.85 2wh3R1 LEU 44 HB2 0.03 0.11 0.03 -0.04 1.64 1.76 2wh3R1 LEU 44 HB3 0.02 -0.15 -0.27 -0.04 1.64 1.20 2wh3R1 LEU 44 HG 0.08 0.00 -0.49 -0.04 1.64 1.19 2wh3R1 LEU 44 HD13 0.00 0.00 -0.17 -0.04 0.93 0.73 2wh3R1 LEU 44 HD23 0.02 0.05 -0.36 -0.04 0.89 0.56 2wh3R1 SER 45 H 0.02 0.27 0.09 -0.55 8.46 8.30 2wh3R1 SER 45 HA 0.00 0.17 0.30 -0.75 4.49 4.21 2wh3R1 SER 45 HB2 0.01 -0.07 0.13 -0.04 3.95 3.98 2wh3R1 SER 45 HB3 0.01 0.08 0.09 -0.04 3.93 4.07 2wh3R1 GLU 46 H 0.00 0.16 0.08 -0.55 8.60 8.30 2wh3R1 GLU 46 HA 0.01 0.16 0.38 -0.75 4.29 4.08 2wh3R1 GLU 46 HB2 0.00 -0.02 0.19 -0.04 2.09 2.22 2wh3R1 GLU 46 HB3 0.00 0.02 0.17 -0.04 1.99 2.14 2wh3R1 GLU 46 HG2 -0.00 -0.05 0.12 -0.04 2.34 2.37 2wh3R1 GLU 46 HG3 -0.00 0.03 0.08 -0.04 2.34 2.40 2wh3R1 THR 47 H 0.01 0.61 -0.28 -0.55 8.28 8.07 2wh3R1 THR 47 HA 0.02 0.08 0.32 -0.75 4.39 4.06 2wh3R1 THR 47 HB 0.02 -0.14 -0.19 -0.04 4.32 3.96 2wh3R1 THR 47 HG23 0.02 0.03 0.02 -0.04 1.22 1.25 2wh3R1 GLY 48 H 0.02 0.32 -0.04 -0.55 8.43 8.18 2wh3R1 GLY 48 HA2 0.01 0.10 0.12 -0.51 4.01 3.74 2wh3R1 GLY 48 HA3 0.02 0.14 0.41 -0.51 4.01 4.07 2wh3R1 LYS 49 H 0.02 -0.12 -0.23 -0.55 8.42 7.53 2wh3R1 LYS 49 HA 0.01 0.14 0.43 -0.75 4.32 4.14 2wh3R1 LYS 49 HB2 0.02 -0.12 -0.05 -0.04 1.87 1.68 2wh3R1 LYS 49 HB3 0.01 0.08 -0.11 -0.04 1.79 1.73 2wh3R1 LYS 49 HG2 0.02 -0.06 -0.20 -0.04 1.46 1.18 2wh3R1 LYS 49 HG3 0.02 -0.02 -0.09 -0.04 1.46 1.32 2wh3R1 LYS 49 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 2wh3R1 LYS 49 HD3 0.02 0.10 -0.09 -0.04 1.68 1.67 2wh3R1 LYS 49 HE2 0.03 0.05 -0.06 -0.04 2.99 2.96 2wh3R1 LYS 49 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.88 2wh3R1 ILE 50 H -0.00 0.12 0.12 -0.55 8.25 7.94 2wh3R1 ILE 50 HA 0.02 0.10 0.38 -0.75 4.18 3.93 2wh3R1 ILE 50 HB 0.00 -0.07 0.14 -0.04 1.89 1.92 2wh3R1 ILE 50 HG12 -0.03 0.04 0.11 -0.04 1.49 1.57 2wh3R1 ILE 50 HG13 -0.03 -0.05 0.05 -0.04 1.21 1.14 2wh3R1 ILE 50 HG23 0.00 0.03 -0.06 -0.04 0.93 0.86 2wh3R1 ILE 50 HD13 -0.04 0.00 -0.02 -0.04 0.88 0.79 2wh3R1 LEU 51 H 0.08 0.71 0.47 -0.55 8.37 9.08 2wh3R1 LEU 51 HA 0.04 -0.03 0.39 -0.75 4.35 4.00 2wh3R1 LEU 51 HB2 0.14 0.16 0.21 -0.04 1.64 2.10 2wh3R1 LEU 51 HB3 0.07 -0.11 -0.05 -0.04 1.64 1.52 2wh3R1 LEU 51 HG 0.04 -0.09 -0.07 -0.04 1.64 1.47 2wh3R1 LEU 51 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 2wh3R1 LEU 51 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 2wh3R1 PRO 52 HA 0.03 0.17 0.46 -0.51 4.44 4.59 2wh3R1 PRO 52 HB2 0.02 -0.17 0.18 -0.04 2.28 2.27 2wh3R1 PRO 52 HB3 0.02 0.14 0.14 -0.04 2.02 2.28 2wh3R1 PRO 52 HG2 0.02 -0.15 -0.17 -0.04 2.03 1.69 2wh3R1 PRO 52 HG3 0.02 0.13 0.01 -0.04 2.03 2.15 2wh3R1 PRO 52 HD2 0.03 0.10 0.13 -0.04 3.68 3.90 2wh3R1 PRO 52 HD3 0.02 0.20 0.15 -0.04 3.65 3.99 2wh3R1 ARG 53 H 0.03 0.23 0.18 -0.55 8.46 8.35 2wh3R1 ARG 53 HA 0.05 0.03 0.56 -0.75 4.34 4.23 2wh3R1 ARG 53 HB2 0.02 0.04 0.14 -0.04 1.90 2.06 2wh3R1 ARG 53 HB3 0.02 0.06 0.03 -0.04 1.80 1.88 2wh3R1 ARG 53 HG2 0.02 0.05 0.05 -0.04 1.67 1.75 2wh3R1 ARG 53 HG3 0.03 -0.12 0.13 -0.04 1.67 1.67 2wh3R1 ARG 53 HD2 0.02 -0.01 -0.10 -0.04 3.22 3.09 2wh3R1 ARG 53 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2wh3R1 ARG 54 H 0.03 0.05 -0.33 -0.55 8.46 7.66 2wh3R1 ARG 54 HA 0.02 0.15 0.45 -0.75 4.34 4.20 2wh3R1 ARG 54 HB2 0.02 0.02 0.01 -0.04 1.90 1.90 2wh3R1 ARG 54 HB3 0.01 0.09 0.15 -0.04 1.80 2.00 2wh3R1 ARG 54 HG2 0.01 0.04 -0.02 -0.04 1.67 1.66 2wh3R1 ARG 54 HG3 0.01 -0.13 0.03 -0.04 1.67 1.55 2wh3R1 ARG 54 HD2 0.01 0.02 0.02 -0.04 3.22 3.22 2wh3R1 ARG 54 HD3 0.01 0.05 0.02 -0.04 3.22 3.26 2wh3R1 ARG 55 H 0.04 -0.14 -0.77 -0.55 8.46 7.03 2wh3R1 ARG 55 HA 0.01 0.17 0.52 -0.75 4.34 4.28 2wh3R1 ARG 55 HB2 0.03 0.03 -0.12 -0.04 1.90 1.80 2wh3R1 ARG 55 HB3 -0.00 0.05 -0.03 -0.04 1.80 1.78 2wh3R1 ARG 55 HG2 0.01 -0.16 -0.65 -0.04 1.67 0.83 2wh3R1 ARG 55 HG3 0.01 -0.02 -0.11 -0.04 1.67 1.51 2wh3R1 ARG 55 HD2 -0.00 0.10 0.19 -0.04 3.22 3.47 2wh3R1 ARG 55 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 2wh3R1 THR 56 H 0.07 0.16 0.05 -0.55 8.28 8.02 2wh3R1 THR 56 HA 0.16 0.20 0.46 -0.75 4.39 4.45 2wh3R1 THR 56 HB 0.28 -0.00 0.00 -0.04 4.32 4.56 2wh3R1 THR 56 HG23 0.22 0.13 -0.02 -0.04 1.22 1.50 2wh3R1 GLY 57 H 0.06 0.23 0.04 -0.55 8.43 8.22 2wh3R1 GLY 57 HA2 0.04 0.10 0.32 -0.51 4.01 3.96 2wh3R1 GLY 57 HA3 0.05 0.02 0.38 -0.51 4.01 3.95 2wh3R1 LEU 58 H 0.07 -0.02 -0.07 -0.55 8.37 7.80 2wh3R1 LEU 58 HA 0.06 0.25 0.79 -0.75 4.35 4.69 2wh3R1 LEU 58 HB2 0.06 -0.01 0.02 -0.04 1.64 1.67 2wh3R1 LEU 58 HB3 0.03 -0.24 0.13 -0.04 1.64 1.51 2wh3R1 LEU 58 HG 0.09 0.05 -0.04 -0.04 1.64 1.70 2wh3R1 LEU 58 HD13 0.28 0.05 -0.30 -0.04 0.93 0.92 2wh3R1 LEU 58 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 2wh3R1 SER 59 H 0.01 0.09 0.17 -0.55 8.46 8.19 2wh3R1 SER 59 HA 0.01 0.27 0.69 -0.75 4.49 4.71 2wh3R1 SER 59 HB2 0.00 0.17 0.09 -0.04 3.95 4.17 2wh3R1 SER 59 HB3 -0.00 -0.06 0.14 -0.04 3.93 3.96 2wh3R1 ALA 60 H 0.00 0.22 0.15 -0.55 8.40 8.23 2wh3R1 ALA 60 HA 0.00 0.11 0.36 -0.75 4.34 4.05 2wh3R1 ALA 60 HB3 0.00 0.02 0.13 -0.04 1.41 1.51 2wh3R1 LYS 61 H -0.00 0.08 -0.10 -0.55 8.42 7.84 2wh3R1 LYS 61 HA -0.01 0.10 0.32 -0.75 4.32 3.98 2wh3R1 LYS 61 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 2wh3R1 LYS 61 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.72 2wh3R1 LYS 61 HG2 -0.02 0.02 -0.16 -0.04 1.46 1.26 2wh3R1 LYS 61 HG3 -0.01 0.03 0.04 -0.04 1.46 1.47 2wh3R1 LYS 61 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 2wh3R1 LYS 61 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 2wh3R1 LYS 61 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2wh3R1 LYS 61 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 2wh3R1 GLU 62 H -0.01 -0.09 -0.35 -0.55 8.60 7.60 2wh3R1 GLU 62 HA -0.03 0.10 0.40 -0.75 4.29 4.00 2wh3R1 GLU 62 HB2 0.00 -0.22 0.29 -0.04 2.09 2.12 2wh3R1 GLU 62 HB3 -0.01 0.13 0.05 -0.04 1.99 2.12 2wh3R1 GLU 62 HG2 -0.03 0.11 0.05 -0.04 2.34 2.43 2wh3R1 GLU 62 HG3 -0.01 -0.08 0.10 -0.04 2.34 2.31 2wh3R1 GLN 63 H 0.00 0.37 0.02 -0.55 8.47 8.33 2wh3R1 GLN 63 HA -0.01 -0.02 0.31 -0.75 4.36 3.89 2wh3R1 GLN 63 HB2 0.02 -0.09 -0.08 -0.04 2.15 1.96 2wh3R1 GLN 63 HB3 0.00 0.14 -0.01 -0.04 2.02 2.12 2wh3R1 GLN 63 HG2 0.02 -0.07 -0.07 -0.04 2.40 2.23 2wh3R1 GLN 63 HG3 0.00 0.04 -0.23 -0.04 2.39 2.16 2wh3R1 GLN 63 HE21 0.01 0.11 0.05 -0.04 6.97 7.10 2wh3R1 GLN 63 HE22 -0.02 -0.06 0.30 -0.04 7.69 7.87 2wh3R1 ARG 64 H -0.01 0.41 -0.55 -0.55 8.46 7.75 2wh3R1 ARG 64 HA -0.02 0.01 0.50 -0.75 4.34 4.08 2wh3R1 ARG 64 HB2 -0.01 0.09 0.13 -0.04 1.90 2.07 2wh3R1 ARG 64 HB3 -0.01 -0.05 0.00 -0.04 1.80 1.71 2wh3R1 ARG 64 HG2 -0.01 -0.07 -0.01 -0.04 1.67 1.54 2wh3R1 ARG 64 HG3 -0.01 0.36 0.04 -0.04 1.67 2.03 2wh3R1 ARG 64 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2wh3R1 ARG 64 HD3 -0.00 -0.05 -0.04 -0.04 3.22 3.09 2wh3R1 ILE 65 H -0.02 0.50 0.17 -0.55 8.25 8.34 2wh3R1 ILE 65 HA -0.02 -0.03 0.40 -0.75 4.18 3.77 2wh3R1 ILE 65 HB -0.04 0.03 0.17 -0.04 1.89 2.01 2wh3R1 ILE 65 HG12 -0.02 -0.07 0.10 -0.04 1.49 1.46 2wh3R1 ILE 65 HG13 -0.02 0.35 0.26 -0.04 1.21 1.75 2wh3R1 ILE 65 HG23 -0.03 0.01 0.04 -0.04 0.93 0.91 2wh3R1 ILE 65 HD13 -0.03 -0.05 0.01 -0.04 0.88 0.77 2wh3R1 LEU 66 H -0.05 0.41 -0.47 -0.55 8.37 7.71 2wh3R1 LEU 66 HA -0.09 0.07 0.39 -0.75 4.35 3.96 2wh3R1 LEU 66 HB2 -0.14 -0.04 -0.02 -0.04 1.64 1.40 2wh3R1 LEU 66 HB3 -0.09 0.18 0.15 -0.04 1.64 1.83 2wh3R1 LEU 66 HG -0.19 -0.01 -0.19 -0.04 1.64 1.21 2wh3R1 LEU 66 HD13 -0.38 -0.01 -0.06 -0.04 0.93 0.44 2wh3R1 LEU 66 HD23 -0.43 0.01 0.00 -0.04 0.89 0.44 2wh3R1 ALA 67 H -0.06 0.40 0.10 -0.55 8.40 8.29 2wh3R1 ALA 67 HA -0.06 -0.02 0.38 -0.75 4.34 3.89 2wh3R1 ALA 67 HB3 -0.03 0.04 0.13 -0.04 1.41 1.51 2wh3R1 LYS 68 H -0.03 0.49 -0.32 -0.55 8.42 8.00 2wh3R1 LYS 68 HA -0.03 -0.02 0.36 -0.75 4.32 3.88 2wh3R1 LYS 68 HB2 -0.02 0.17 0.08 -0.04 1.87 2.06 2wh3R1 LYS 68 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 2wh3R1 LYS 68 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 2wh3R1 LYS 68 HG3 -0.02 -0.03 0.06 -0.04 1.46 1.43 2wh3R1 LYS 68 HD2 -0.02 -0.10 -0.04 -0.04 1.69 1.49 2wh3R1 LYS 68 HD3 -0.02 0.18 0.03 -0.04 1.68 1.84 2wh3R1 LYS 68 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2wh3R1 LYS 68 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2wh3R1 THR 69 H -0.02 1.00 -0.22 -0.55 8.28 8.48 2wh3R1 THR 69 HA 0.03 0.10 0.80 -0.75 4.39 4.57 2wh3R1 THR 69 HB 0.11 -0.19 -0.12 -0.04 4.32 4.07 2wh3R1 THR 69 HG23 0.05 0.05 -0.05 -0.04 1.22 1.23 2wh3R1 ILE 70 H -0.04 0.38 0.02 -0.55 8.25 8.05 2wh3R1 ILE 70 HA -0.03 -0.01 0.38 -0.75 4.18 3.76 2wh3R1 ILE 70 HB -0.07 0.09 0.07 -0.04 1.89 1.94 2wh3R1 ILE 70 HG12 -0.08 0.01 -0.23 -0.04 1.49 1.15 2wh3R1 ILE 70 HG13 -0.07 0.03 -0.08 -0.04 1.21 1.05 2wh3R1 ILE 70 HG23 -0.05 0.01 -0.09 -0.04 0.93 0.75 2wh3R1 ILE 70 HD13 -0.09 -0.04 -0.15 -0.04 0.88 0.56 2wh3R1 LYS 71 H -0.06 0.68 -0.11 -0.55 8.42 8.38 2wh3R1 LYS 71 HA -0.14 0.07 0.38 -0.75 4.32 3.87 2wh3R1 LYS 71 HB2 -0.05 0.12 0.02 -0.04 1.87 1.92 2wh3R1 LYS 71 HB3 -0.05 -0.02 -0.01 -0.04 1.79 1.67 2wh3R1 LYS 71 HG2 -0.07 -0.01 -0.00 -0.04 1.46 1.34 2wh3R1 LYS 71 HG3 -0.06 0.10 -0.02 -0.04 1.46 1.44 2wh3R1 LYS 71 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 2wh3R1 LYS 71 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2wh3R1 LYS 71 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 2wh3R1 LYS 71 HE3 -0.03 -0.03 -0.09 -0.04 2.99 2.80 2wh3R1 ARG 72 H -0.04 0.10 -0.63 -0.55 8.46 7.34 2wh3R1 ARG 72 HA -0.09 0.03 0.43 -0.75 4.34 3.96 2wh3R1 ARG 72 HB2 -0.02 0.18 0.31 -0.04 1.90 2.33 2wh3R1 ARG 72 HB3 -0.30 -0.06 0.06 -0.04 1.80 1.46 2wh3R1 ARG 72 HG2 -0.15 -0.05 0.08 -0.04 1.67 1.51 2wh3R1 ARG 72 HG3 -0.07 0.35 0.23 -0.04 1.67 2.14 2wh3R1 ARG 72 HD2 0.02 -0.02 0.06 -0.04 3.22 3.23 2wh3R1 ARG 72 HD3 -0.38 -0.06 0.05 -0.04 3.22 2.80 2wh3R1 ALA 73 H 0.00 0.54 -0.04 -0.55 8.40 8.36 2wh3R1 ALA 73 HA 0.06 0.08 0.47 -0.75 4.34 4.19 2wh3R1 ALA 73 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 2wh3R1 ARG 74 H -0.10 0.61 -0.19 -0.55 8.46 8.23 2wh3R1 ARG 74 HA -0.04 0.30 0.34 -0.75 4.34 4.19 2wh3R1 ARG 74 HB2 -0.33 0.10 0.08 -0.04 1.90 1.71 2wh3R1 ARG 74 HB3 -1.11 -0.07 -0.07 -0.04 1.80 0.51 2wh3R1 ARG 74 HG2 -0.54 0.23 -0.30 -0.04 1.67 1.01 2wh3R1 ARG 74 HG3 -0.26 -0.01 -0.04 -0.04 1.67 1.32 2wh3R1 ARG 74 HD2 -0.36 -0.12 -0.13 -0.04 3.22 2.57 2wh3R1 ARG 74 HD3 -1.07 -0.10 -0.03 -0.04 3.22 1.98 2wh3R1 ILE 75 H 0.00 0.36 -0.51 -0.55 8.25 7.56 2wh3R1 ILE 75 HA 0.15 0.04 0.55 -0.75 4.18 4.16 2wh3R1 ILE 75 HB -0.02 0.20 0.16 -0.04 1.89 2.19 2wh3R1 ILE 75 HG12 0.09 -0.07 0.03 -0.04 1.49 1.50 2wh3R1 ILE 75 HG13 0.03 0.31 0.09 -0.04 1.21 1.60 2wh3R1 ILE 75 HG23 0.01 -0.04 0.00 -0.04 0.93 0.87 2wh3R1 ILE 75 HD13 -0.01 -0.04 0.00 -0.04 0.88 0.79 2wh3R1 LEU 76 H 0.03 0.37 -0.17 -0.55 8.37 8.05 2wh3R1 LEU 76 HA 0.03 0.12 0.72 -0.75 4.35 4.46 2wh3R1 LEU 76 HB2 0.05 0.05 0.26 -0.04 1.64 1.96 2wh3R1 LEU 76 HB3 0.05 -0.07 0.24 -0.04 1.64 1.82 2wh3R1 LEU 76 HG 0.05 -0.05 0.06 -0.04 1.64 1.66 2wh3R1 LEU 76 HD13 0.01 -0.00 0.04 -0.04 0.93 0.93 2wh3R1 LEU 76 HD23 -0.08 0.06 -0.06 -0.04 0.89 0.77 2wh3R1 GLY 77 H 0.10 0.32 -0.60 -0.55 8.43 7.70 2wh3R1 GLY 77 HA2 0.10 0.07 0.26 -0.51 4.01 3.94 2wh3R1 GLY 77 HA3 0.06 0.02 0.38 -0.51 4.01 3.96 2wh3R1 LEU 78 H 0.05 0.13 -0.69 -0.55 8.37 7.33 2wh3R1 LEU 78 HA 0.04 0.03 0.38 -0.75 4.35 4.05 2wh3R1 LEU 78 HB2 0.05 -0.05 0.08 -0.04 1.64 1.68 2wh3R1 LEU 78 HB3 0.04 -0.11 -0.04 -0.04 1.64 1.49 2wh3R1 LEU 78 HG 0.06 0.14 0.02 -0.04 1.64 1.82 2wh3R1 LEU 78 HD13 0.09 -0.03 0.14 -0.04 0.93 1.09 2wh3R1 LEU 78 HD23 0.04 -0.02 0.04 -0.04 0.89 0.91 2wh3R1 LEU 79 H 0.02 0.10 -0.41 -0.55 8.37 7.53 2wh3R1 LEU 79 HA 0.02 0.19 0.74 -0.75 4.35 4.53 2wh3R1 LEU 79 HB2 -0.05 -0.05 -0.10 -0.04 1.64 1.39 2wh3R1 LEU 79 HB3 -0.04 0.14 -0.04 -0.04 1.64 1.66 2wh3R1 LEU 79 HG 0.02 -0.12 -0.22 -0.04 1.64 1.27 2wh3R1 LEU 79 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 2wh3R1 LEU 79 HD23 0.02 0.03 -0.15 -0.04 0.89 0.75 2wh3R1 PRO 80 HA 0.17 0.13 0.52 -0.51 4.44 4.75 2wh3R1 PRO 80 HB2 0.04 0.03 -0.16 -0.04 2.28 2.15 2wh3R1 PRO 80 HB3 0.08 0.00 0.01 -0.04 2.02 2.07 2wh3R1 PRO 80 HG2 0.03 0.03 -0.03 -0.04 2.03 2.02 2wh3R1 PRO 80 HG3 0.04 0.09 -0.06 -0.04 2.03 2.06 2wh3R1 PRO 80 HD2 0.00 0.11 0.10 -0.04 3.68 3.85 2wh3R1 PRO 80 HD3 0.02 0.15 0.20 -0.04 3.65 3.97 2wh3R1 PHE 81 H 0.30 0.02 0.16 -0.55 8.34 8.27 2wh3R1 PHE 81 HA 0.01 0.20 0.86 -0.75 4.62 4.94 2wh3R1 PHE 81 HB2 0.00 -0.05 0.17 -0.04 3.15 3.23 2wh3R1 PHE 81 HB3 0.00 -0.02 -0.01 -0.04 3.06 3.00 2wh3R1 PHE 81 HD2 0.00 -0.06 -0.05 -0.04 7.28 7.13 2wh3R1 PHE 81 HE2 -0.00 0.15 0.00 -0.04 7.38 7.49 2wh3R1 PHE 81 HZ -0.00 -0.00 -0.18 -0.04 7.32 7.10 2wh3R1 THR 82 H 0.17 0.08 0.21 -0.55 8.28 8.20 2wh3R1 THR 82 HA 0.07 0.53 0.76 -0.75 4.39 4.99 2wh3R1 THR 82 HB 0.07 -0.10 -0.01 -0.04 4.32 4.24 2wh3R1 THR 82 HG23 0.04 -0.01 -0.02 -0.04 1.22 1.18 2wh3R1 GLU 83 H 0.04 0.36 0.20 -0.55 8.60 8.64 2wh3R1 GLU 83 HA 0.03 0.13 0.71 -0.75 4.29 4.40 2wh3R1 GLU 83 HB2 0.02 -0.03 -0.19 -0.04 2.09 1.85 2wh3R1 GLU 83 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 2wh3R1 GLU 83 HG2 0.02 0.01 -0.09 -0.04 2.34 2.24 2wh3R1 GLU 83 HG3 0.03 0.01 0.02 -0.04 2.34 2.35 2wh3R1 LYS 84 H 0.01 0.16 0.10 -0.55 8.42 8.14 2wh3R1 LYS 84 HA 0.01 0.22 1.12 -0.75 4.32 4.92 2wh3R1 LYS 84 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 2wh3R1 LYS 84 HB3 0.01 0.08 -0.01 -0.04 1.79 1.83 2wh3R1 LYS 84 HG2 0.01 -0.05 -0.25 -0.04 1.46 1.13 2wh3R1 LYS 84 HG3 0.01 -0.00 -0.05 -0.04 1.46 1.37 2wh3R1 LYS 84 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2wh3R1 LYS 84 HD3 0.01 0.19 0.02 -0.04 1.68 1.86 2wh3R1 LYS 84 HE2 0.01 0.01 -0.16 -0.04 2.99 2.81 2wh3R1 LYS 84 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 2wh3R1 LEU 85 H 0.01 0.10 0.15 -0.55 8.37 8.08 2wh3R1 LEU 85 HA 0.01 0.10 0.47 -0.75 4.35 4.17 2wh3R1 LEU 85 HB2 0.01 0.01 0.15 -0.04 1.64 1.76 2wh3R1 LEU 85 HB3 0.01 -0.06 0.09 -0.04 1.64 1.63 2wh3R1 LEU 85 HG 0.00 0.16 -0.17 -0.04 1.64 1.59 2wh3R1 LEU 85 HD13 0.01 -0.00 0.06 -0.04 0.93 0.96 2wh3R1 LEU 85 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 2wh3R1 VAL 86 H 0.00 0.13 0.20 -0.55 8.24 8.03 2wh3R1 VAL 86 HA 0.00 0.12 0.75 -0.75 4.13 4.24 2wh3R1 VAL 86 HB 0.00 0.02 0.07 -0.04 2.12 2.17 2wh3R1 VAL 86 HG13 0.00 0.00 0.03 -0.04 0.97 0.96 2wh3R1 VAL 86 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 2wh3R1 ARG 87 H 0.00 0.09 0.11 -0.55 8.46 8.11 2wh3R1 ARG 87 HA 0.00 -0.08 0.37 -0.75 4.34 3.87 2wh3R1 ARG 87 HB2 0.00 0.01 0.06 -0.04 1.90 1.93 2wh3R1 ARG 87 HB3 0.00 -0.02 0.10 -0.04 1.80 1.84 2wh3R1 ARG 87 HG2 0.00 0.07 0.10 -0.04 1.67 1.80 2wh3R1 ARG 87 HG3 0.00 -0.01 0.00 -0.04 1.67 1.62 2wh3R1 ARG 87 HD2 0.00 -0.06 -0.17 -0.04 3.22 2.95 2wh3R1 ARG 87 HD3 0.00 0.22 -0.85 -0.04 3.22 2.55 2wh3R1 LYS 88 H 0.00 0.03 -0.07 -0.55 8.42 7.82 2wh3R1 LYS 88 HA 0.00 0.27 0.67 -0.75 4.32 4.51 2wh3R1 LYS 88 HB2 0.00 0.04 -0.18 -0.04 1.87 1.69 2wh3R1 LYS 88 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 2wh3R1 LYS 88 HG2 0.00 0.05 0.02 -0.04 1.46 1.49 2wh3R1 LYS 88 HG3 0.00 -0.01 -0.03 -0.04 1.46 1.38 2wh3R1 LYS 88 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2wh3R1 LYS 88 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2wh3R1 LYS 88 HE2 0.00 -0.01 0.04 -0.04 2.99 2.98 2wh3R1 LYS 88 HE3 0.00 0.02 0.03 -0.04 2.99 3.00