============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 4 1.000 21.247 2.553 -2.915 -99.200 -91.000 PHE 22 1.000 7.186 -2.865 3.987 -99.200 -91.000 PHE 28 1.000 6.136 -2.498 0.287 -99.200 -91.000 TRP 29 1.040 9.081 -4.968 -3.174 -99.200 -91.000 TRP6 29 1.020 8.372 -2.675 -3.125 -99.200 -91.000 TYR 32 0.840 4.775 -0.963 -6.388 -99.200 -91.000 HIS 41 0.900 -17.868 0.597 -9.143 -99.200 -91.000 HIS 48 0.900 -14.772 9.170 -3.082 -99.200 -91.000 TYR 55 0.840 -8.434 -2.455 -1.889 -99.200 -91.000 PHE 63 1.000 -25.433 4.236 1.165 -99.200 -91.000 PHE 70 1.000 -25.773 -5.073 5.353 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wheA20 ALA 1 HA 0.02 -0.09 0.21 -0.75 4.34 3.72 1wheA20 ALA 1 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 1wheA20 ASN 2 H 0.03 0.04 0.09 -0.55 8.53 8.15 1wheA20 ASN 2 HA 0.05 0.02 0.43 -0.75 4.76 4.50 1wheA20 ASN 2 HB2 0.09 -0.16 0.05 -0.04 2.88 2.82 1wheA20 ASN 2 HB3 0.05 0.03 0.15 -0.04 2.79 2.98 1wheA20 ASN 2 HD21 0.03 0.02 0.06 -0.04 7.03 7.10 1wheA20 ASN 2 HD22 0.03 0.03 0.09 -0.04 7.74 7.85 1wheA20 SER 3 H 0.08 0.06 0.21 -0.55 8.46 8.26 1wheA20 SER 3 HA 0.03 0.26 0.84 -0.75 4.49 4.86 1wheA20 SER 3 HB2 0.04 -0.03 0.05 -0.04 3.95 3.97 1wheA20 SER 3 HB3 0.02 0.03 0.12 -0.04 3.93 4.05 1wheA20 PHE 4 H 0.19 -0.10 -0.02 -0.55 8.34 7.85 1wheA20 PHE 4 HA 0.01 0.13 0.42 -0.75 4.62 4.42 1wheA20 PHE 4 HB2 0.01 0.03 0.10 -0.04 3.15 3.25 1wheA20 PHE 4 HB3 0.01 -0.15 0.19 -0.04 3.06 3.07 1wheA20 PHE 4 HD2 0.01 -0.09 0.02 -0.04 7.28 7.18 1wheA20 PHE 4 HE2 0.02 -0.10 0.03 -0.04 7.38 7.29 1wheA20 PHE 4 HZ 0.02 0.45 0.03 -0.04 7.32 7.78 1wheA20 LEU 5 H 0.44 -0.04 -0.02 -0.55 8.37 8.21 1wheA20 LEU 5 HA -0.17 0.05 0.23 -0.75 4.35 3.71 1wheA20 LEU 5 HB2 0.03 0.08 0.14 -0.04 1.64 1.85 1wheA20 LEU 5 HB3 0.19 -0.06 0.17 -0.04 1.64 1.90 1wheA20 LEU 5 HG 0.18 -0.10 0.08 -0.04 1.64 1.76 1wheA20 LEU 5 HD13 0.04 0.01 -0.27 -0.04 0.93 0.67 1wheA20 LEU 5 HD23 0.04 0.02 0.05 -0.04 0.89 0.96 1wheA20 VAL 8 H -0.26 0.14 0.22 -0.55 8.24 7.79 1wheA20 VAL 8 HA -0.40 -0.03 0.22 -0.75 4.13 3.16 1wheA20 VAL 8 HB -0.43 0.01 -0.02 -0.04 2.12 1.63 1wheA20 VAL 8 HG13 -1.01 -0.07 -0.09 -0.04 0.97 -0.24 1wheA20 VAL 8 HG23 -0.16 0.00 -0.25 -0.04 0.95 0.50 1wheA20 LYS 9 H -0.14 0.14 0.09 -0.55 8.42 7.96 1wheA20 LYS 9 HA -0.05 0.05 0.37 -0.75 4.32 3.93 1wheA20 LYS 9 HB2 -0.03 0.01 0.05 -0.04 1.87 1.86 1wheA20 LYS 9 HB3 -0.02 0.01 0.09 -0.04 1.79 1.84 1wheA20 LYS 9 HG2 -0.04 -0.03 0.12 -0.04 1.46 1.47 1wheA20 LYS 9 HG3 -0.00 0.01 0.08 -0.04 1.46 1.51 1wheA20 LYS 9 HD2 0.00 -0.00 0.03 -0.04 1.69 1.69 1wheA20 LYS 9 HD3 -0.01 0.02 0.06 -0.04 1.68 1.71 1wheA20 LYS 9 HE2 -0.02 0.01 0.02 -0.04 2.99 2.97 1wheA20 LYS 9 HE3 0.00 -0.01 0.02 -0.04 2.99 2.97 1wheA20 GLN 10 H -0.09 -0.08 -0.86 -0.55 8.47 6.90 1wheA20 GLN 10 HA -0.04 0.04 0.39 -0.75 4.36 3.99 1wheA20 GLN 10 HB2 -0.02 0.23 -0.19 -0.04 2.15 2.12 1wheA20 GLN 10 HB3 -0.01 -0.09 0.00 -0.04 2.02 1.88 1wheA20 GLN 10 HG2 -0.01 -0.01 -0.06 -0.04 2.40 2.29 1wheA20 GLN 10 HG3 -0.02 -0.01 0.09 -0.04 2.39 2.41 1wheA20 GLN 10 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 1wheA20 GLN 10 HE22 -0.00 -0.03 0.00 -0.04 7.69 7.61 1wheA20 GLY 11 H -0.05 0.16 0.05 -0.55 8.43 8.04 1wheA20 GLY 11 HA2 -0.02 0.13 0.62 -0.51 4.01 4.23 1wheA20 GLY 11 HA3 -0.04 -0.02 0.38 -0.51 4.01 3.82 1wheA20 ASN 12 H -0.01 0.25 0.19 -0.55 8.53 8.41 1wheA20 ASN 12 HA -0.01 0.10 0.34 -0.75 4.76 4.43 1wheA20 ASN 12 HB2 0.02 0.04 -0.54 -0.04 2.88 2.37 1wheA20 ASN 12 HB3 0.02 -0.20 -0.05 -0.04 2.79 2.51 1wheA20 ASN 12 HD21 0.00 -0.07 0.05 -0.04 7.03 6.97 1wheA20 ASN 12 HD22 -0.00 0.80 0.43 -0.04 7.74 8.93 1wheA20 LEU 13 H 0.01 0.09 0.06 -0.55 8.37 7.98 1wheA20 LEU 13 HA -0.00 0.31 0.61 -0.75 4.35 4.51 1wheA20 LEU 13 HB2 -0.00 -0.02 0.13 -0.04 1.64 1.71 1wheA20 LEU 13 HB3 0.02 -0.00 0.17 -0.04 1.64 1.79 1wheA20 LEU 13 HG -0.04 -0.01 0.02 -0.04 1.64 1.57 1wheA20 LEU 13 HD13 -0.11 -0.01 0.02 -0.04 0.93 0.80 1wheA20 LEU 13 HD23 0.10 0.06 0.14 -0.04 0.89 1.15 1wheA20 ARG 15 H 0.07 0.09 0.01 -0.55 8.46 8.07 1wheA20 ARG 15 HA 0.10 0.07 0.09 -0.75 4.34 3.84 1wheA20 ARG 15 HB2 0.05 -0.05 0.07 -0.04 1.90 1.94 1wheA20 ARG 15 HB3 0.06 0.05 0.05 -0.04 1.80 1.91 1wheA20 ARG 15 HG2 0.06 0.04 0.03 -0.04 1.67 1.76 1wheA20 ARG 15 HG3 0.09 0.01 0.04 -0.04 1.67 1.77 1wheA20 ARG 15 HD2 0.06 0.02 0.03 -0.04 3.22 3.29 1wheA20 ARG 15 HD3 0.05 -0.07 0.06 -0.04 3.22 3.22 1wheA20 CYS 17 H 0.10 0.15 0.02 -0.55 8.50 8.22 1wheA20 CYS 17 HA 0.11 -0.11 0.22 -0.75 4.58 4.05 1wheA20 CYS 17 HB2 0.05 0.07 -0.04 -0.04 2.97 3.00 1wheA20 CYS 17 HB3 0.08 0.03 -0.14 -0.04 2.97 2.90 1wheA20 LEU 18 H 0.15 0.22 -0.43 -0.55 8.37 7.76 1wheA20 LEU 18 HA 0.24 0.23 0.61 -0.75 4.35 4.67 1wheA20 LEU 18 HB2 0.18 0.03 0.08 -0.04 1.64 1.89 1wheA20 LEU 18 HB3 0.22 0.03 0.00 -0.04 1.64 1.85 1wheA20 LEU 18 HG 0.24 -0.17 -0.26 -0.04 1.64 1.40 1wheA20 LEU 18 HD13 0.13 -0.03 0.06 -0.04 0.93 1.05 1wheA20 LEU 18 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 1wheA20 ALA 21 H 0.08 0.07 0.02 -0.55 8.40 8.03 1wheA20 ALA 21 HA 0.11 -0.06 0.21 -0.75 4.34 3.84 1wheA20 ALA 21 HB3 0.07 -0.01 -0.06 -0.04 1.41 1.38 1wheA20 CYS 22 H 0.14 0.07 0.14 -0.55 8.50 8.30 1wheA20 CYS 22 HA 0.53 0.11 0.76 -0.75 4.58 5.23 1wheA20 CYS 22 HB2 0.16 0.23 0.19 -0.04 2.97 3.51 1wheA20 CYS 22 HB3 0.20 -0.13 0.04 -0.04 2.97 3.03 1wheA20 SER 23 H 0.20 -0.03 0.09 -0.55 8.46 8.17 1wheA20 SER 23 HA -0.10 0.25 0.76 -0.75 4.49 4.65 1wheA20 SER 23 HB2 -0.70 0.00 0.09 -0.04 3.95 3.29 1wheA20 SER 23 HB3 -0.14 -0.22 0.22 -0.04 3.93 3.76 1wheA20 LEU 24 H 0.05 -0.03 0.12 -0.55 8.37 7.97 1wheA20 LEU 24 HA 0.21 0.20 0.25 -0.75 4.35 4.25 1wheA20 LEU 24 HB2 0.06 0.32 -0.05 -0.04 1.64 1.93 1wheA20 LEU 24 HB3 0.05 -0.06 -0.09 -0.04 1.64 1.50 1wheA20 LEU 24 HG 0.19 -0.06 0.08 -0.04 1.64 1.81 1wheA20 LEU 24 HD13 0.20 0.03 0.08 -0.04 0.93 1.20 1wheA20 LEU 24 HD23 0.04 0.00 0.01 -0.04 0.89 0.91 1wheA20 ALA 27 H 0.05 0.09 0.14 -0.55 8.40 8.13 1wheA20 ALA 27 HA -0.03 -0.06 0.35 -0.75 4.34 3.84 1wheA20 ALA 27 HB3 -0.10 0.04 0.01 -0.04 1.41 1.32 1wheA20 ARG 28 H -0.08 0.18 -0.50 -0.55 8.46 7.51 1wheA20 ARG 28 HA -0.32 0.12 0.19 -0.75 4.34 3.58 1wheA20 ARG 28 HB2 -0.09 0.04 0.09 -0.04 1.90 1.90 1wheA20 ARG 28 HB3 -0.06 -0.00 0.03 -0.04 1.80 1.72 1wheA20 ARG 28 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.59 1wheA20 ARG 28 HG3 -0.02 0.03 0.05 -0.04 1.67 1.70 1wheA20 ARG 28 HD2 0.02 0.00 0.03 -0.04 3.22 3.22 1wheA20 ARG 28 HD3 0.01 -0.03 0.01 -0.04 3.22 3.18 1wheA20 VAL 30 H -0.05 0.33 -0.15 -0.55 8.24 7.82 1wheA20 VAL 30 HA -0.01 -0.11 0.27 -0.75 4.13 3.53 1wheA20 VAL 30 HB -0.03 -0.12 0.19 -0.04 2.12 2.12 1wheA20 VAL 30 HG13 -0.09 0.00 0.19 -0.04 0.97 1.03 1wheA20 VAL 30 HG23 -0.01 -0.03 0.10 -0.04 0.95 0.96 1wheA20 PHE 31 H 0.05 0.17 0.41 -0.55 8.34 8.41 1wheA20 PHE 31 HA -0.21 0.08 0.51 -0.75 4.62 4.25 1wheA20 PHE 31 HB2 -0.24 0.14 -0.29 -0.04 3.15 2.73 1wheA20 PHE 31 HB3 -0.17 0.05 0.13 -0.04 3.06 3.03 1wheA20 PHE 31 HD2 -0.30 0.19 0.04 -0.04 7.28 7.16 1wheA20 PHE 31 HE2 -0.51 -0.06 -0.24 -0.04 7.38 6.52 1wheA20 PHE 31 HZ -1.44 0.02 -0.11 -0.04 7.32 5.75 1wheA20 ASP 33 H -0.30 0.10 0.10 -0.55 8.40 7.75 1wheA20 ASP 33 HA -0.13 -0.11 0.39 -0.75 4.63 4.03 1wheA20 ASP 33 HB2 -0.62 0.03 -0.31 -0.04 2.71 1.77 1wheA20 ASP 33 HB3 -0.21 -0.18 -0.07 -0.04 2.70 2.19 1wheA20 ALA 34 H -0.04 0.11 0.13 -0.55 8.40 8.05 1wheA20 ALA 34 HA 0.02 0.24 0.54 -0.75 4.34 4.38 1wheA20 ALA 34 HB3 0.00 0.03 0.14 -0.04 1.41 1.53 1wheA20 GLN 36 H 0.01 0.09 -0.12 -0.55 8.47 7.90 1wheA20 GLN 36 HA 0.18 -0.02 0.27 -0.75 4.36 4.03 1wheA20 GLN 36 HB2 -0.21 0.02 -0.18 -0.04 2.15 1.73 1wheA20 GLN 36 HB3 0.04 0.04 -0.13 -0.04 2.02 1.93 1wheA20 GLN 36 HG2 -0.02 0.02 0.05 -0.04 2.40 2.40 1wheA20 GLN 36 HG3 -0.14 -0.08 0.02 -0.04 2.39 2.16 1wheA20 GLN 36 HE21 -0.16 -0.02 0.01 -0.04 6.97 6.76 1wheA20 GLN 36 HE22 -0.25 0.02 -0.00 -0.04 7.69 7.42 1wheA20 THR 37 H 0.28 0.33 -0.55 -0.55 8.28 7.79 1wheA20 THR 37 HA 0.27 -0.01 0.25 -0.75 4.39 4.14 1wheA20 THR 37 HB 0.09 -0.07 0.11 -0.04 4.32 4.41 1wheA20 THR 37 HG23 0.21 0.07 0.14 -0.04 1.22 1.60 1wheA20 ASP 38 H 0.19 0.06 -0.69 -0.55 8.40 7.41 1wheA20 ASP 38 HA 0.16 0.04 0.40 -0.75 4.63 4.47 1wheA20 ASP 38 HB2 0.11 0.01 -0.03 -0.04 2.71 2.76 1wheA20 ASP 38 HB3 0.10 0.02 0.05 -0.04 2.70 2.84 1wheA20 PHE 40 H 0.38 0.22 0.05 -0.55 8.34 8.43 1wheA20 PHE 40 HA 0.23 0.06 0.34 -0.75 4.62 4.50 1wheA20 PHE 40 HB2 0.45 -0.15 -0.10 -0.04 3.15 3.31 1wheA20 PHE 40 HB3 0.28 0.15 -0.53 -0.04 3.06 2.92 1wheA20 PHE 40 HD2 -0.23 0.03 -0.11 -0.04 7.28 6.93 1wheA20 PHE 40 HE2 -1.12 -0.03 -0.15 -0.04 7.38 6.03 1wheA20 PHE 40 HZ -0.81 -0.02 -0.20 -0.04 7.32 6.25 1wheA20 TRP 41 H 0.42 0.28 -0.39 -0.55 7.97 7.73 1wheA20 TRP 41 HA -0.47 -0.00 0.60 -0.75 4.62 3.99 1wheA20 TRP 41 HB2 -0.02 0.23 0.26 -0.04 3.23 3.66 1wheA20 TRP 41 HB3 -0.06 -0.16 0.25 -0.04 3.23 3.22 1wheA20 TRP 41 HD1 -0.04 -0.03 0.05 -0.04 7.22 7.16 1wheA20 TRP 41 HE1 -0.04 -0.03 0.03 -0.04 10.20 10.11 1wheA20 TRP 41 HE3 -2.17 0.06 -0.45 -0.04 7.59 4.99 1wheA20 TRP 41 HZ2 -0.06 0.02 -0.09 -0.04 7.44 7.27 1wheA20 TRP 41 HZ3 -1.19 -0.01 -0.14 -0.04 7.13 5.76 1wheA20 TRP 41 HH2 -0.23 -0.05 -0.16 -0.04 7.19 6.71 1wheA20 SER 42 H 0.28 0.22 0.25 -0.55 8.46 8.67 1wheA20 SER 42 HA 0.09 -0.08 0.37 -0.75 4.49 4.12 1wheA20 SER 42 HB2 0.07 -0.08 0.11 -0.04 3.95 4.01 1wheA20 SER 42 HB3 0.13 -0.05 0.14 -0.04 3.93 4.11 1wheA20 LYS 43 H -0.05 -0.03 -0.20 -0.55 8.42 7.58 1wheA20 LYS 43 HA -0.14 -0.04 0.26 -0.75 4.32 3.65 1wheA20 LYS 43 HB2 -0.03 -0.10 -0.38 -0.04 1.87 1.31 1wheA20 LYS 43 HB3 -0.05 0.11 0.44 -0.04 1.79 2.25 1wheA20 LYS 43 HG2 -0.07 -0.02 0.06 -0.04 1.46 1.39 1wheA20 LYS 43 HG3 -0.11 0.00 0.02 -0.04 1.46 1.33 1wheA20 LYS 43 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.58 1wheA20 LYS 43 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.52 1wheA20 LYS 43 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1wheA20 LYS 43 HE3 -0.03 0.05 -0.01 -0.04 2.99 2.96 1wheA20 TYR 44 H -0.34 -0.14 -0.12 -0.55 8.29 7.14 1wheA20 TYR 44 HA -0.32 0.20 0.40 -0.75 4.56 4.08 1wheA20 TYR 44 HB2 -1.41 0.02 0.18 -0.04 3.06 1.81 1wheA20 TYR 44 HB3 -1.02 -0.08 0.17 -0.04 2.98 2.00 1wheA20 TYR 44 HD2 -0.52 -0.02 -0.02 -0.04 7.15 6.54 1wheA20 TYR 44 HE2 -0.12 -0.02 -0.04 -0.04 6.85 6.62 1wheA20 LYS 45 H -0.07 0.24 0.39 -0.55 8.42 8.42 1wheA20 LYS 45 HA -0.39 0.17 0.88 -0.75 4.32 4.23 1wheA20 LYS 45 HB2 -0.16 -0.03 0.10 -0.04 1.87 1.74 1wheA20 LYS 45 HB3 -0.11 0.28 0.23 -0.04 1.79 2.15 1wheA20 LYS 45 HG2 -0.07 0.01 0.04 -0.04 1.46 1.39 1wheA20 LYS 45 HG3 -0.07 -0.36 -0.16 -0.04 1.46 0.82 1wheA20 LYS 45 HD2 -0.09 -0.01 0.08 -0.04 1.69 1.63 1wheA20 LYS 45 HD3 -0.16 0.05 0.26 -0.04 1.68 1.80 1wheA20 LYS 45 HE2 -0.10 -0.00 0.05 -0.04 2.99 2.90 1wheA20 LYS 45 HE3 -0.10 0.04 0.05 -0.04 2.99 2.93 1wheA20 ASP 46 H 0.07 0.13 -0.04 -0.55 8.40 8.02 1wheA20 ASP 46 HA 0.18 -0.09 0.35 -0.75 4.63 4.32 1wheA20 ASP 46 HB2 -0.09 0.05 -0.45 -0.04 2.71 2.18 1wheA20 ASP 46 HB3 -0.03 0.16 0.25 -0.04 2.70 3.04 1wheA20 GLY 47 H -0.04 0.31 -0.77 -0.55 8.43 7.39 1wheA20 GLY 47 HA2 -0.01 0.06 0.25 -0.51 4.01 3.81 1wheA20 GLY 47 HA3 0.03 0.17 0.68 -0.51 4.01 4.38 1wheA20 ASP 48 H -0.05 0.20 0.05 -0.55 8.40 8.05 1wheA20 ASP 48 HA -0.11 0.25 0.68 -0.75 4.63 4.70 1wheA20 ASP 48 HB2 -0.07 0.02 0.05 -0.04 2.71 2.67 1wheA20 ASP 48 HB3 -0.10 -0.03 0.14 -0.04 2.70 2.67 1wheA20 GLN 49 H -0.30 0.20 -0.55 -0.55 8.47 7.28 1wheA20 GLN 49 HA -2.87 0.03 0.22 -0.75 4.36 0.98 1wheA20 GLN 49 HB2 -0.29 0.03 -0.29 -0.04 2.15 1.56 1wheA20 GLN 49 HB3 -0.53 -0.03 -0.15 -0.04 2.02 1.27 1wheA20 GLN 49 HG2 -0.01 -0.07 -0.26 -0.04 2.40 2.02 1wheA20 GLN 49 HG3 -0.12 0.09 -0.18 -0.04 2.39 2.14 1wheA20 GLN 49 HE21 -0.04 0.05 -0.73 -0.04 6.97 6.21 1wheA20 GLN 49 HE22 -0.06 0.05 -0.17 -0.04 7.69 7.46 1wheA20 CYS 50 H -0.24 0.03 -1.04 -0.55 8.50 6.69 1wheA20 CYS 50 HA -0.11 0.15 0.76 -0.75 4.58 4.62 1wheA20 CYS 50 HB2 -0.07 -0.04 -0.21 -0.04 2.97 2.61 1wheA20 CYS 50 HB3 -0.04 -0.01 0.15 -0.04 2.97 3.03 1wheA20 GLU 51 H -0.13 0.33 -0.05 -0.55 8.60 8.20 1wheA20 GLU 51 HA -0.05 0.13 0.54 -0.75 4.29 4.15 1wheA20 GLU 51 HB2 -0.10 0.06 0.15 -0.04 2.09 2.16 1wheA20 GLU 51 HB3 -0.07 0.00 0.23 -0.04 1.99 2.11 1wheA20 GLU 51 HG2 -0.08 -0.04 0.04 -0.04 2.34 2.22 1wheA20 GLU 51 HG3 -0.06 -0.02 0.06 -0.04 2.34 2.28 1wheA20 GLY 52 H -0.00 0.41 -0.89 -0.55 8.43 7.40 1wheA20 GLY 52 HA2 0.08 0.01 0.32 -0.51 4.01 3.91 1wheA20 GLY 52 HA3 0.16 0.21 0.80 -0.51 4.01 4.67 1wheA20 HIS 53 H -0.10 0.10 -0.66 -0.55 8.41 7.21 1wheA20 HIS 53 HA -0.02 0.03 0.30 -0.75 4.63 4.19 1wheA20 HIS 53 HB2 -0.05 -0.01 0.16 -0.04 3.26 3.32 1wheA20 HIS 53 HB3 -0.03 0.31 0.25 -0.04 3.20 3.69 1wheA20 HIS 53 HD2 -0.04 0.03 0.03 -0.04 6.97 6.94 1wheA20 HIS 53 HE1 -0.02 -0.00 -0.06 -0.04 7.75 7.62 1wheA20 PRO 54 HA -0.13 0.06 0.34 -0.51 4.44 4.20 1wheA20 PRO 54 HB2 0.13 0.03 -0.09 -0.04 2.28 2.31 1wheA20 PRO 54 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 1wheA20 PRO 54 HG2 0.02 0.23 0.15 -0.04 2.03 2.38 1wheA20 PRO 54 HG3 -0.14 -0.04 -0.11 -0.04 2.03 1.71 1wheA20 PRO 54 HD2 0.01 0.18 0.12 -0.04 3.68 3.94 1wheA20 PRO 54 HD3 -0.06 -0.16 0.02 -0.04 3.65 3.41 1wheA20 CYS 55 H 0.02 0.04 -0.31 -0.55 8.50 7.70 1wheA20 CYS 55 HA -0.00 0.01 0.39 -0.75 4.58 4.22 1wheA20 CYS 55 HB2 -0.02 -0.04 -0.09 -0.04 2.97 2.78 1wheA20 CYS 55 HB3 -0.02 0.05 -0.10 -0.04 2.97 2.86 1wheA20 LEU 56 H -0.05 0.18 0.07 -0.55 8.37 8.03 1wheA20 LEU 56 HA -0.01 0.11 0.49 -0.75 4.35 4.18 1wheA20 LEU 56 HB2 -0.06 0.29 -0.19 -0.04 1.64 1.64 1wheA20 LEU 56 HB3 -0.03 -0.13 0.06 -0.04 1.64 1.50 1wheA20 LEU 56 HG -0.05 0.01 0.05 -0.04 1.64 1.61 1wheA20 LEU 56 HD13 -0.05 -0.04 -0.05 -0.04 0.93 0.74 1wheA20 LEU 56 HD23 -0.02 0.04 -0.11 -0.04 0.89 0.76 1wheA20 ASN 57 H -0.06 0.09 0.08 -0.55 8.53 8.10 1wheA20 ASN 57 HA -0.18 -0.03 0.28 -0.75 4.76 4.08 1wheA20 ASN 57 HB2 -0.63 0.14 -0.24 -0.04 2.88 2.11 1wheA20 ASN 57 HB3 -1.57 -0.05 0.15 -0.04 2.79 1.28 1wheA20 ASN 57 HD21 -0.02 0.12 -0.21 -0.04 7.03 6.88 1wheA20 ASN 57 HD22 0.13 -0.11 -0.07 -0.04 7.74 7.65 1wheA20 GLN 58 H -0.10 -0.01 -0.79 -0.55 8.47 7.03 1wheA20 GLN 58 HA -0.12 -0.03 0.33 -0.75 4.36 3.78 1wheA20 GLN 58 HB2 -0.20 -0.05 -0.73 -0.04 2.15 1.12 1wheA20 GLN 58 HB3 -0.20 -0.04 0.23 -0.04 2.02 1.97 1wheA20 GLN 58 HG2 -0.12 -0.05 -0.02 -0.04 2.40 2.17 1wheA20 GLN 58 HG3 -0.15 0.05 0.03 -0.04 2.39 2.28 1wheA20 GLN 58 HE21 -0.11 -0.01 -0.02 -0.04 6.97 6.79 1wheA20 GLN 58 HE22 -0.11 -0.02 -0.03 -0.04 7.69 7.48 1wheA20 GLY 59 H -0.11 0.13 0.09 -0.55 8.43 8.00 1wheA20 GLY 59 HA2 -0.20 0.06 0.75 -0.51 4.01 4.11 1wheA20 GLY 59 HA3 -0.10 0.14 0.38 -0.51 4.01 3.92 1wheA20 HIS 60 H 0.01 0.25 0.28 -0.55 8.41 8.40 1wheA20 HIS 60 HA 0.02 0.26 0.90 -0.75 4.63 5.05 1wheA20 HIS 60 HB2 0.01 -0.03 0.05 -0.04 3.26 3.26 1wheA20 HIS 60 HB3 0.02 -0.07 0.11 -0.04 3.20 3.21 1wheA20 HIS 60 HD2 0.01 -0.01 -0.09 -0.04 6.97 6.83 1wheA20 HIS 60 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 1wheA20 CYS 61 H 0.16 0.24 0.12 -0.55 8.50 8.47 1wheA20 CYS 61 HA 0.12 0.22 0.76 -0.75 4.58 4.93 1wheA20 CYS 61 HB2 0.11 0.04 0.03 -0.04 2.97 3.11 1wheA20 CYS 61 HB3 0.08 0.04 -0.17 -0.04 2.97 2.88 1wheA20 LYS 62 H 0.10 0.18 0.03 -0.55 8.42 8.18 1wheA20 LYS 62 HA 0.05 0.16 0.42 -0.75 4.32 4.20 1wheA20 LYS 62 HB2 0.07 -0.06 0.12 -0.04 1.87 1.97 1wheA20 LYS 62 HB3 0.05 0.05 0.06 -0.04 1.79 1.91 1wheA20 LYS 62 HG2 0.04 0.05 -0.05 -0.04 1.46 1.45 1wheA20 LYS 62 HG3 0.06 -0.07 -0.12 -0.04 1.46 1.29 1wheA20 LYS 62 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 1wheA20 LYS 62 HD3 0.03 0.03 -0.03 -0.04 1.68 1.67 1wheA20 LYS 62 HE2 0.03 0.02 -0.07 -0.04 2.99 2.93 1wheA20 LYS 62 HE3 0.05 -0.02 -0.15 -0.04 2.99 2.83 1wheA20 GLY 64 H 0.18 0.08 -0.15 -0.55 8.43 7.99 1wheA20 GLY 64 HA2 0.13 -0.12 0.23 -0.51 4.01 3.73 1wheA20 GLY 64 HA3 0.13 -0.03 0.27 -0.51 4.01 3.87 1wheA20 ILE 65 H 0.15 0.11 0.11 -0.55 8.25 8.07 1wheA20 ILE 65 HA 0.19 -0.02 0.41 -0.75 4.18 4.01 1wheA20 ILE 65 HB 0.25 -0.04 -0.04 -0.04 1.89 2.02 1wheA20 ILE 65 HG12 0.22 0.03 0.05 -0.04 1.49 1.76 1wheA20 ILE 65 HG13 0.16 -0.03 0.12 -0.04 1.21 1.42 1wheA20 ILE 65 HG23 -0.05 -0.01 0.01 -0.04 0.93 0.84 1wheA20 ILE 65 HD13 0.10 -0.00 -0.02 -0.04 0.88 0.91 1wheA20 GLY 66 H 0.16 0.35 -0.03 -0.55 8.43 8.35 1wheA20 GLY 66 HA2 0.15 -0.08 0.24 -0.51 4.01 3.80 1wheA20 GLY 66 HA3 0.18 0.21 0.89 -0.51 4.01 4.79 1wheA20 ASP 67 H 0.19 0.57 -0.10 -0.55 8.40 8.52 1wheA20 ASP 67 HA 0.12 0.11 0.89 -0.75 4.63 5.00 1wheA20 ASP 67 HB2 0.07 -0.00 0.04 -0.04 2.71 2.78 1wheA20 ASP 67 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.72 1wheA20 TYR 68 H -0.40 0.22 0.19 -0.55 8.29 7.75 1wheA20 TYR 68 HA 0.04 0.16 0.82 -0.75 4.56 4.83 1wheA20 TYR 68 HB2 0.03 -0.01 0.09 -0.04 3.06 3.13 1wheA20 TYR 68 HB3 0.04 -0.04 -0.25 -0.04 2.98 2.69 1wheA20 TYR 68 HD2 0.03 0.10 -0.21 -0.04 7.15 7.02 1wheA20 TYR 68 HE2 0.01 0.03 -0.04 -0.04 6.85 6.80 1wheA20 THR 69 H 0.17 -0.00 0.22 -0.55 8.28 8.12 1wheA20 THR 69 HA -0.05 0.26 0.95 -0.75 4.39 4.79 1wheA20 THR 69 HB 0.04 0.06 -0.01 -0.04 4.32 4.37 1wheA20 THR 69 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 1wheA20 CYS 70 H 0.02 0.21 0.16 -0.55 8.50 8.34 1wheA20 CYS 70 HA 0.09 0.35 1.04 -0.75 4.58 5.30 1wheA20 CYS 70 HB2 0.01 -0.05 0.01 -0.04 2.97 2.90 1wheA20 CYS 70 HB3 0.01 0.05 -0.11 -0.04 2.97 2.88 1wheA20 THR 71 H 0.06 0.53 0.15 -0.55 8.28 8.47 1wheA20 THR 71 HA 0.04 0.17 0.87 -0.75 4.39 4.71 1wheA20 THR 71 HB 0.13 -0.11 0.03 -0.04 4.32 4.32 1wheA20 THR 71 HG23 0.08 0.03 -0.18 -0.04 1.22 1.11 1wheA20 CYS 72 H 0.02 0.16 0.14 -0.55 8.50 8.27 1wheA20 CYS 72 HA -0.09 0.25 0.80 -0.75 4.58 4.79 1wheA20 CYS 72 HB2 0.10 0.16 -0.14 -0.04 2.97 3.04 1wheA20 CYS 72 HB3 -0.02 0.08 -0.10 -0.04 2.97 2.88 1wheA20 ALA 73 H -0.20 0.34 0.13 -0.55 8.40 8.11 1wheA20 ALA 73 HA 0.06 0.01 0.33 -0.75 4.34 3.98 1wheA20 ALA 73 HB3 0.10 0.01 0.12 -0.04 1.41 1.59 1wheA20 GLU 74 H 0.14 0.09 0.18 -0.55 8.60 8.47 1wheA20 GLU 74 HA 0.09 0.16 0.53 -0.75 4.29 4.32 1wheA20 GLU 74 HB2 0.06 0.02 0.15 -0.04 2.09 2.29 1wheA20 GLU 74 HB3 0.07 -0.07 0.17 -0.04 1.99 2.12 1wheA20 GLU 74 HG2 0.03 -0.00 -0.31 -0.04 2.34 2.01 1wheA20 GLU 74 HG3 0.04 0.03 0.07 -0.04 2.34 2.44 1wheA20 GLY 75 H 0.15 0.04 -0.08 -0.55 8.43 7.98 1wheA20 GLY 75 HA2 -0.11 0.12 0.54 -0.51 4.01 4.05 1wheA20 GLY 75 HA3 -0.24 -0.03 0.39 -0.51 4.01 3.61 1wheA20 PHE 76 H 0.15 0.53 -0.88 -0.55 8.34 7.59 1wheA20 PHE 76 HA 0.05 0.23 0.97 -0.75 4.62 5.11 1wheA20 PHE 76 HB2 0.01 0.07 -0.17 -0.04 3.15 3.02 1wheA20 PHE 76 HB3 0.01 0.11 -0.02 -0.04 3.06 3.12 1wheA20 PHE 76 HD2 0.02 -0.09 -0.36 -0.04 7.28 6.81 1wheA20 PHE 76 HE2 0.02 -0.09 -0.03 -0.04 7.38 7.24 1wheA20 PHE 76 HZ 0.01 -0.04 0.00 -0.04 7.32 7.25 1wheA20 GLU 77 H 0.18 0.53 0.26 -0.55 8.60 9.03 1wheA20 GLU 77 HA 0.08 0.17 0.64 -0.75 4.29 4.42 1wheA20 GLU 77 HB2 0.08 -0.09 0.10 -0.04 2.09 2.13 1wheA20 GLU 77 HB3 0.07 0.15 -0.22 -0.04 1.99 1.95 1wheA20 GLU 77 HG2 0.10 0.03 -0.18 -0.04 2.34 2.26 1wheA20 GLU 77 HG3 0.22 -0.07 -0.21 -0.04 2.34 2.23 1wheA20 GLY 78 H 0.03 0.19 0.13 -0.55 8.43 8.24 1wheA20 GLY 78 HA2 0.02 0.06 0.35 -0.51 4.01 3.93 1wheA20 GLY 78 HA3 -0.22 0.13 0.87 -0.51 4.01 4.28 1wheA20 LYS 79 H -0.08 0.17 0.14 -0.55 8.42 8.09 1wheA20 LYS 79 HA -0.04 0.12 0.40 -0.75 4.32 4.04 1wheA20 LYS 79 HB2 -0.03 0.05 0.17 -0.04 1.87 2.01 1wheA20 LYS 79 HB3 -0.08 -0.12 0.22 -0.04 1.79 1.77 1wheA20 LYS 79 HG2 -0.04 0.02 0.01 -0.04 1.46 1.41 1wheA20 LYS 79 HG3 -0.05 0.08 -0.30 -0.04 1.46 1.14 1wheA20 LYS 79 HD2 -0.04 0.03 -0.02 -0.04 1.69 1.62 1wheA20 LYS 79 HD3 -0.03 -0.00 0.08 -0.04 1.68 1.68 1wheA20 LYS 79 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.95 1wheA20 LYS 79 HE3 -0.03 0.02 0.01 -0.04 2.99 2.96 1wheA20 ASN 80 H -0.14 0.07 -0.03 -0.55 8.53 7.88 1wheA20 ASN 80 HA -0.06 0.17 0.44 -0.75 4.76 4.56 1wheA20 ASN 80 HB2 -0.14 -0.09 -0.00 -0.04 2.88 2.60 1wheA20 ASN 80 HB3 -0.07 0.05 0.07 -0.04 2.79 2.80 1wheA20 ASN 80 HD21 -0.05 0.01 0.01 -0.04 7.03 6.95 1wheA20 ASN 80 HD22 -0.03 0.03 -0.00 -0.04 7.74 7.69 1wheA20 CYS 81 H -0.15 -0.06 -1.42 -0.55 8.50 6.32 1wheA20 CYS 81 HA -0.06 0.10 -0.43 -0.75 4.58 3.44 1wheA20 CYS 81 HB2 -0.04 0.19 -0.47 -0.04 2.97 2.61 1wheA20 CYS 81 HB3 0.05 -0.04 -0.06 -0.04 2.97 2.88 1wheA20 GLU 82 H -0.41 -0.09 -0.41 -0.55 8.60 7.15 1wheA20 GLU 82 HA -0.03 0.11 0.34 -0.75 4.29 3.97 1wheA20 GLU 82 HB2 -0.17 -0.02 -0.03 -0.04 2.09 1.83 1wheA20 GLU 82 HB3 -0.53 -0.04 -0.03 -0.04 1.99 1.34 1wheA20 GLU 82 HG2 0.03 -0.01 0.04 -0.04 2.34 2.36 1wheA20 GLU 82 HG3 0.16 0.01 0.12 -0.04 2.34 2.58 1wheA20 PHE 83 H -0.08 0.16 -0.78 -0.55 8.34 7.09 1wheA20 PHE 83 HA 0.06 0.15 0.92 -0.75 4.62 5.00 1wheA20 PHE 83 HB2 0.04 0.10 0.09 -0.04 3.15 3.34 1wheA20 PHE 83 HB3 0.02 0.04 -0.08 -0.04 3.06 2.99 1wheA20 PHE 83 HD2 0.03 0.18 -0.24 -0.04 7.28 7.22 1wheA20 PHE 83 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 1wheA20 PHE 83 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 1wheA20 SER 84 H 0.20 0.17 0.08 -0.55 8.46 8.36 1wheA20 SER 84 HA -0.44 0.24 0.85 -0.75 4.49 4.38 1wheA20 SER 84 HB2 -0.02 -0.04 0.09 -0.04 3.95 3.94 1wheA20 SER 84 HB3 -0.33 0.13 0.04 -0.04 3.93 3.73 1wheA20 THR 85 H -0.32 0.49 0.12 -0.55 8.28 8.02 1wheA20 THR 85 HA -0.07 0.03 0.40 -0.75 4.39 4.00 1wheA20 THR 85 HB -0.06 -0.03 -0.01 -0.04 4.32 4.18 1wheA20 THR 85 HG23 -0.06 0.01 -0.22 -0.04 1.22 0.90 1wheA20 ARG 86 H -0.24 0.13 -0.00 -0.55 8.46 7.79 1wheA20 ARG 86 HA -0.07 0.27 0.70 -0.75 4.34 4.48 1wheA20 ARG 86 HB2 -0.10 -0.03 0.08 -0.04 1.90 1.81 1wheA20 ARG 86 HB3 -0.05 0.02 0.06 -0.04 1.80 1.78 1wheA20 ARG 86 HG2 -0.05 0.06 -0.08 -0.04 1.67 1.56 1wheA20 ARG 86 HG3 -0.07 -0.08 -0.29 -0.04 1.67 1.18 1wheA20 ARG 86 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 1wheA20 ARG 86 HD3 -0.04 -0.01 -0.00 -0.04 3.22 3.13