============================================================================= 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 11.291 4.368 -5.742 -99.200 -91.000 PHE 22 1.000 6.504 -1.755 6.270 -99.200 -91.000 PHE 28 1.000 4.710 -4.942 2.610 -99.200 -91.000 TRP 29 1.040 9.972 -7.392 2.740 -99.200 -91.000 TRP6 29 1.020 9.215 -5.799 1.111 -99.200 -91.000 TYR 32 0.840 4.222 -7.389 -2.534 -99.200 -91.000 HIS 41 0.900 -7.965 3.619 -7.006 -99.200 -91.000 HIS 48 0.900 -6.485 8.574 1.659 -99.200 -91.000 TYR 55 0.840 -7.665 -4.734 -0.953 -99.200 -91.000 PHE 63 1.000 -17.429 10.370 -2.159 -99.200 -91.000 PHE 70 1.000 -22.918 1.896 -4.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whfA12 ALA 1 HA 0.01 -0.01 0.16 -0.75 4.34 3.75 1whfA12 ALA 1 HB3 0.01 -0.03 0.00 -0.04 1.41 1.35 1whfA12 ASN 2 H 0.02 0.12 0.04 -0.55 8.53 8.17 1whfA12 ASN 2 HA 0.04 -0.01 0.32 -0.75 4.76 4.34 1whfA12 ASN 2 HB2 0.03 0.00 -0.07 -0.04 2.88 2.80 1whfA12 ASN 2 HB3 0.04 0.15 0.03 -0.04 2.79 2.97 1whfA12 ASN 2 HD21 0.04 -0.01 -0.00 -0.04 7.03 7.01 1whfA12 ASN 2 HD22 0.06 -0.00 -0.05 -0.04 7.74 7.71 1whfA12 SER 3 H 0.03 0.07 -0.07 -0.55 8.46 7.95 1whfA12 SER 3 HA 0.05 0.06 0.38 -0.75 4.49 4.23 1whfA12 SER 3 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.90 1whfA12 SER 3 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 1whfA12 PHE 4 H 0.18 0.38 0.35 -0.55 8.34 8.70 1whfA12 PHE 4 HA 0.01 0.08 0.45 -0.75 4.62 4.41 1whfA12 PHE 4 HB2 0.01 0.03 0.08 -0.04 3.15 3.24 1whfA12 PHE 4 HB3 0.01 -0.00 0.12 -0.04 3.06 3.15 1whfA12 PHE 4 HD2 0.02 -0.02 -0.10 -0.04 7.28 7.14 1whfA12 PHE 4 HE2 0.03 -0.09 0.05 -0.04 7.38 7.33 1whfA12 PHE 4 HZ 0.03 -0.02 0.12 -0.04 7.32 7.40 1whfA12 LEU 5 H 0.02 0.05 -0.17 -0.55 8.37 7.71 1whfA12 LEU 5 HA -0.44 0.13 0.32 -0.75 4.35 3.61 1whfA12 LEU 5 HB2 0.01 -0.02 0.02 -0.04 1.64 1.61 1whfA12 LEU 5 HB3 -0.05 0.02 0.04 -0.04 1.64 1.61 1whfA12 LEU 5 HG -0.13 0.03 -0.03 -0.04 1.64 1.47 1whfA12 LEU 5 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.87 1whfA12 LEU 5 HD23 -0.05 -0.00 0.01 -0.04 0.89 0.81 1whfA12 VAL 8 H -0.19 0.02 0.07 -0.55 8.24 7.58 1whfA12 VAL 8 HA -0.48 -0.06 0.23 -0.75 4.13 3.07 1whfA12 VAL 8 HB -0.13 0.09 0.03 -0.04 2.12 2.06 1whfA12 VAL 8 HG13 -0.16 0.02 -0.54 -0.04 0.97 0.25 1whfA12 VAL 8 HG23 -0.08 -0.05 0.06 -0.04 0.95 0.84 1whfA12 LYS 9 H -0.22 0.19 0.18 -0.55 8.42 8.01 1whfA12 LYS 9 HA -0.01 0.03 0.38 -0.75 4.32 3.97 1whfA12 LYS 9 HB2 0.16 0.02 0.19 -0.04 1.87 2.20 1whfA12 LYS 9 HB3 0.08 -0.02 -0.02 -0.04 1.79 1.79 1whfA12 LYS 9 HG2 0.07 -0.03 0.04 -0.04 1.46 1.50 1whfA12 LYS 9 HG3 0.04 0.01 0.14 -0.04 1.46 1.61 1whfA12 LYS 9 HD2 0.06 -0.01 0.05 -0.04 1.69 1.75 1whfA12 LYS 9 HD3 0.08 0.03 0.10 -0.04 1.68 1.84 1whfA12 LYS 9 HE2 0.23 0.02 0.06 -0.04 2.99 3.26 1whfA12 LYS 9 HE3 0.16 -0.01 0.04 -0.04 2.99 3.14 1whfA12 GLN 10 H -0.03 0.08 -0.69 -0.55 8.47 7.29 1whfA12 GLN 10 HA -0.02 0.15 0.47 -0.75 4.36 4.20 1whfA12 GLN 10 HB2 0.02 0.08 -0.42 -0.04 2.15 1.78 1whfA12 GLN 10 HB3 0.01 -0.14 -0.08 -0.04 2.02 1.77 1whfA12 GLN 10 HG2 -0.01 -0.12 0.20 -0.04 2.40 2.43 1whfA12 GLN 10 HG3 0.00 0.11 0.12 -0.04 2.39 2.58 1whfA12 GLN 10 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 1whfA12 GLN 10 HE22 0.01 0.02 -0.04 -0.04 7.69 7.63 1whfA12 GLY 11 H -0.02 0.17 0.09 -0.55 8.43 8.12 1whfA12 GLY 11 HA2 -0.05 0.18 0.62 -0.51 4.01 4.25 1whfA12 GLY 11 HA3 -0.04 0.01 0.39 -0.51 4.01 3.86 1whfA12 ASN 12 H -0.01 0.18 -0.82 -0.55 8.53 7.34 1whfA12 ASN 12 HA -0.05 0.19 0.88 -0.75 4.76 5.03 1whfA12 ASN 12 HB2 0.02 -0.01 -0.08 -0.04 2.88 2.77 1whfA12 ASN 12 HB3 0.04 0.00 -0.16 -0.04 2.79 2.62 1whfA12 ASN 12 HD21 0.05 0.03 -0.05 -0.04 7.03 7.02 1whfA12 ASN 12 HD22 0.05 0.05 -0.00 -0.04 7.74 7.79 1whfA12 LEU 13 H -0.05 0.09 0.10 -0.55 8.37 7.97 1whfA12 LEU 13 HA 0.07 0.22 0.48 -0.75 4.35 4.37 1whfA12 LEU 13 HB2 -0.06 -0.02 0.10 -0.04 1.64 1.62 1whfA12 LEU 13 HB3 -0.01 0.15 0.05 -0.04 1.64 1.79 1whfA12 LEU 13 HG -0.42 -0.07 -0.07 -0.04 1.64 1.04 1whfA12 LEU 13 HD13 -0.15 0.09 -0.51 -0.04 0.93 0.32 1whfA12 LEU 13 HD23 -0.62 -0.00 -0.03 -0.04 0.89 0.20 1whfA12 ARG 15 H 0.09 0.16 0.03 -0.55 8.46 8.19 1whfA12 ARG 15 HA 0.09 -0.01 0.12 -0.75 4.34 3.79 1whfA12 ARG 15 HB2 0.08 0.02 0.05 -0.04 1.90 2.01 1whfA12 ARG 15 HB3 0.07 0.04 0.02 -0.04 1.80 1.88 1whfA12 ARG 15 HG2 0.07 -0.00 -0.02 -0.04 1.67 1.67 1whfA12 ARG 15 HG3 0.09 -0.07 0.03 -0.04 1.67 1.68 1whfA12 ARG 15 HD2 0.08 -0.00 -0.06 -0.04 3.22 3.20 1whfA12 ARG 15 HD3 0.10 -0.10 -0.54 -0.04 3.22 2.64 1whfA12 CYS 17 H 0.16 0.34 -0.15 -0.55 8.50 8.30 1whfA12 CYS 17 HA 0.20 -0.12 0.16 -0.75 4.58 4.07 1whfA12 CYS 17 HB2 0.29 -0.10 0.15 -0.04 2.97 3.28 1whfA12 CYS 17 HB3 0.31 0.22 0.11 -0.04 2.97 3.57 1whfA12 LEU 18 H 0.13 0.57 0.21 -0.55 8.37 8.73 1whfA12 LEU 18 HA 0.15 0.04 0.36 -0.75 4.35 4.15 1whfA12 LEU 18 HB2 0.08 0.30 0.08 -0.04 1.64 2.05 1whfA12 LEU 18 HB3 0.08 0.01 0.04 -0.04 1.64 1.73 1whfA12 LEU 18 HG 0.02 -0.04 -0.08 -0.04 1.64 1.50 1whfA12 LEU 18 HD13 0.15 -0.03 -0.07 -0.04 0.93 0.95 1whfA12 LEU 18 HD23 -0.03 -0.03 -0.11 -0.04 0.89 0.68 1whfA12 ALA 21 H -0.04 0.12 0.03 -0.55 8.40 7.96 1whfA12 ALA 21 HA -0.58 -0.00 0.18 -0.75 4.34 3.18 1whfA12 ALA 21 HB3 -0.09 -0.02 0.05 -0.04 1.41 1.31 1whfA12 CYS 22 H -0.05 0.18 0.10 -0.55 8.50 8.17 1whfA12 CYS 22 HA 0.38 0.24 0.87 -0.75 4.58 5.31 1whfA12 CYS 22 HB2 0.30 -0.06 0.23 -0.04 2.97 3.40 1whfA12 CYS 22 HB3 0.22 0.01 -0.03 -0.04 2.97 3.13 1whfA12 SER 23 H 0.24 0.21 0.17 -0.55 8.46 8.54 1whfA12 SER 23 HA 0.02 0.07 0.50 -0.75 4.49 4.33 1whfA12 SER 23 HB2 0.05 0.00 0.07 -0.04 3.95 4.03 1whfA12 SER 23 HB3 0.16 0.20 -0.17 -0.04 3.93 4.08 1whfA12 LEU 24 H -0.20 0.18 0.07 -0.55 8.37 7.87 1whfA12 LEU 24 HA -0.47 0.11 0.13 -0.75 4.35 3.37 1whfA12 LEU 24 HB2 -0.55 0.06 0.09 -0.04 1.64 1.21 1whfA12 LEU 24 HB3 -0.41 -0.01 0.13 -0.04 1.64 1.31 1whfA12 LEU 24 HG -0.15 0.02 0.04 -0.04 1.64 1.51 1whfA12 LEU 24 HD13 -0.06 -0.04 -0.06 -0.04 0.93 0.73 1whfA12 LEU 24 HD23 -0.05 0.01 0.04 -0.04 0.89 0.85 1whfA12 ALA 27 H 0.26 0.38 0.13 -0.55 8.40 8.62 1whfA12 ALA 27 HA -0.11 -0.15 0.19 -0.75 4.34 3.52 1whfA12 ALA 27 HB3 0.49 -0.01 -0.06 -0.04 1.41 1.78 1whfA12 ARG 28 H 0.03 0.07 0.13 -0.55 8.46 8.14 1whfA12 ARG 28 HA 0.28 0.31 0.90 -0.75 4.34 5.07 1whfA12 ARG 28 HB2 0.07 -0.04 0.08 -0.04 1.90 1.98 1whfA12 ARG 28 HB3 0.09 -0.01 0.14 -0.04 1.80 1.98 1whfA12 ARG 28 HG2 0.21 0.13 0.08 -0.04 1.67 2.05 1whfA12 ARG 28 HG3 0.11 0.01 -0.15 -0.04 1.67 1.60 1whfA12 ARG 28 HD2 0.05 -0.05 0.00 -0.04 3.22 3.18 1whfA12 ARG 28 HD3 0.06 -0.07 0.02 -0.04 3.22 3.19 1whfA12 VAL 30 H -0.17 0.06 0.09 -0.55 8.24 7.67 1whfA12 VAL 30 HA -0.19 -0.00 0.28 -0.75 4.13 3.46 1whfA12 VAL 30 HB -1.18 -0.03 -0.16 -0.04 2.12 0.72 1whfA12 VAL 30 HG13 -0.30 -0.01 0.00 -0.04 0.97 0.63 1whfA12 VAL 30 HG23 -0.26 -0.03 0.04 -0.04 0.95 0.66 1whfA12 PHE 31 H -0.05 0.29 0.15 -0.55 8.34 8.18 1whfA12 PHE 31 HA -0.06 0.28 0.89 -0.75 4.62 4.98 1whfA12 PHE 31 HB2 -0.11 -0.08 -0.27 -0.04 3.15 2.65 1whfA12 PHE 31 HB3 -0.10 0.05 -0.04 -0.04 3.06 2.92 1whfA12 PHE 31 HD2 -0.17 0.10 -0.08 -0.04 7.28 7.09 1whfA12 PHE 31 HE2 -0.45 0.12 -0.33 -0.04 7.38 6.67 1whfA12 PHE 31 HZ -0.94 0.03 -0.13 -0.04 7.32 6.24 1whfA12 ASP 33 H 0.07 0.11 0.09 -0.55 8.40 8.12 1whfA12 ASP 33 HA -0.03 -0.08 0.37 -0.75 4.63 4.14 1whfA12 ASP 33 HB2 -0.20 0.08 -0.33 -0.04 2.71 2.21 1whfA12 ASP 33 HB3 -0.18 -0.27 -0.01 -0.04 2.70 2.20 1whfA12 ALA 34 H -0.02 0.16 0.14 -0.55 8.40 8.13 1whfA12 ALA 34 HA -0.00 0.21 0.50 -0.75 4.34 4.29 1whfA12 ALA 34 HB3 0.00 0.03 0.14 -0.04 1.41 1.55 1whfA12 GLN 36 H -0.12 0.09 -0.09 -0.55 8.47 7.81 1whfA12 GLN 36 HA -0.15 -0.07 0.23 -0.75 4.36 3.61 1whfA12 GLN 36 HB2 -0.27 0.02 -0.04 -0.04 2.15 1.82 1whfA12 GLN 36 HB3 -0.24 -0.04 0.00 -0.04 2.02 1.70 1whfA12 GLN 36 HG2 -1.09 -0.08 -0.20 -0.04 2.40 0.99 1whfA12 GLN 36 HG3 -0.58 0.16 -0.23 -0.04 2.39 1.70 1whfA12 GLN 36 HE21 -2.40 -0.05 -0.17 -0.04 6.97 4.31 1whfA12 GLN 36 HE22 -3.42 0.01 -0.20 -0.04 7.69 4.04 1whfA12 THR 37 H -0.18 0.32 -1.04 -0.55 8.28 6.83 1whfA12 THR 37 HA -0.17 0.07 0.30 -0.75 4.39 3.83 1whfA12 THR 37 HB 0.07 -0.05 0.08 -0.04 4.32 4.38 1whfA12 THR 37 HG23 0.08 0.03 0.12 -0.04 1.22 1.40 1whfA12 ASP 38 H 0.00 0.24 -0.04 -0.55 8.40 8.06 1whfA12 ASP 38 HA 0.23 0.09 0.54 -0.75 4.63 4.73 1whfA12 ASP 38 HB2 0.10 0.03 0.09 -0.04 2.71 2.88 1whfA12 ASP 38 HB3 0.04 0.08 0.14 -0.04 2.70 2.92 1whfA12 PHE 40 H -0.13 0.14 -0.03 -0.55 8.34 7.77 1whfA12 PHE 40 HA -0.37 -0.17 0.22 -0.75 4.62 3.54 1whfA12 PHE 40 HB2 -0.77 -0.23 -0.04 -0.04 3.15 2.08 1whfA12 PHE 40 HB3 -1.31 0.15 -0.21 -0.04 3.06 1.66 1whfA12 PHE 40 HD2 -1.52 0.03 -0.24 -0.04 7.28 5.52 1whfA12 PHE 40 HE2 -0.43 -0.01 -0.11 -0.04 7.38 6.78 1whfA12 PHE 40 HZ -0.24 0.00 -0.22 -0.04 7.32 6.82 1whfA12 TRP 41 H -0.14 0.46 -0.62 -0.55 7.97 7.12 1whfA12 TRP 41 HA 0.24 -0.06 0.72 -0.75 4.62 4.76 1whfA12 TRP 41 HB2 0.09 -0.01 0.33 -0.04 3.23 3.61 1whfA12 TRP 41 HB3 0.12 -0.10 0.10 -0.04 3.23 3.31 1whfA12 TRP 41 HD1 0.07 0.02 0.15 -0.04 7.22 7.42 1whfA12 TRP 41 HE1 0.06 0.07 0.07 -0.04 10.20 10.36 1whfA12 TRP 41 HE3 0.38 -0.07 0.01 -0.04 7.59 7.87 1whfA12 TRP 41 HZ2 0.10 0.23 -0.21 -0.04 7.44 7.52 1whfA12 TRP 41 HZ3 0.39 -0.00 -0.05 -0.04 7.13 7.42 1whfA12 TRP 41 HH2 0.20 -0.08 -0.14 -0.04 7.19 7.13 1whfA12 SER 42 H 0.28 0.34 0.22 -0.55 8.46 8.74 1whfA12 SER 42 HA 0.14 0.04 0.48 -0.75 4.49 4.39 1whfA12 SER 42 HB2 0.13 -0.06 0.24 -0.04 3.95 4.21 1whfA12 SER 42 HB3 0.07 0.01 0.18 -0.04 3.93 4.16 1whfA12 LYS 43 H 0.12 0.42 0.19 -0.55 8.42 8.59 1whfA12 LYS 43 HA 0.03 0.01 0.23 -0.75 4.32 3.84 1whfA12 LYS 43 HB2 0.02 0.08 0.27 -0.04 1.87 2.19 1whfA12 LYS 43 HB3 0.01 -0.02 -0.69 -0.04 1.79 1.05 1whfA12 LYS 43 HG2 -0.03 -0.08 -0.29 -0.04 1.46 1.01 1whfA12 LYS 43 HG3 0.01 -0.00 -0.04 -0.04 1.46 1.39 1whfA12 LYS 43 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.66 1whfA12 LYS 43 HD3 -0.02 -0.03 -0.10 -0.04 1.68 1.49 1whfA12 LYS 43 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1whfA12 LYS 43 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1whfA12 TYR 44 H 0.17 0.40 -0.17 -0.55 8.29 8.14 1whfA12 TYR 44 HA -0.10 -0.01 0.59 -0.75 4.56 4.29 1whfA12 TYR 44 HB2 -0.32 0.26 0.31 -0.04 3.06 3.28 1whfA12 TYR 44 HB3 0.07 0.06 0.54 -0.04 2.98 3.62 1whfA12 TYR 44 HD2 0.13 0.04 0.12 -0.04 7.15 7.39 1whfA12 TYR 44 HE2 0.13 -0.05 0.10 -0.04 6.85 6.98 1whfA12 LYS 45 H 0.05 0.22 0.24 -0.55 8.42 8.38 1whfA12 LYS 45 HA -0.25 -0.00 0.37 -0.75 4.32 3.68 1whfA12 LYS 45 HB2 -0.05 0.13 -0.08 -0.04 1.87 1.83 1whfA12 LYS 45 HB3 -0.05 -0.01 0.17 -0.04 1.79 1.86 1whfA12 LYS 45 HG2 0.05 -0.01 0.03 -0.04 1.46 1.49 1whfA12 LYS 45 HG3 0.13 0.00 0.13 -0.04 1.46 1.69 1whfA12 LYS 45 HD2 0.12 0.05 0.12 -0.04 1.69 1.95 1whfA12 LYS 45 HD3 0.04 0.09 -0.30 -0.04 1.68 1.46 1whfA12 LYS 45 HE2 0.03 0.02 -0.06 -0.04 2.99 2.95 1whfA12 LYS 45 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1whfA12 ASP 46 H -1.05 -0.28 -0.72 -0.55 8.40 5.79 1whfA12 ASP 46 HA -0.17 0.20 0.78 -0.75 4.63 4.69 1whfA12 ASP 46 HB2 -0.09 0.48 -0.02 -0.04 2.71 3.03 1whfA12 ASP 46 HB3 -0.06 -0.24 -0.14 -0.04 2.70 2.22 1whfA12 GLY 47 H -1.37 -0.16 0.03 -0.55 8.43 6.38 1whfA12 GLY 47 HA2 0.35 0.07 0.40 -0.51 4.01 4.32 1whfA12 GLY 47 HA3 -0.02 0.06 0.38 -0.51 4.01 3.92 1whfA12 ASP 48 H 0.29 -0.08 -0.21 -0.55 8.40 7.86 1whfA12 ASP 48 HA -0.01 0.30 0.82 -0.75 4.63 4.99 1whfA12 ASP 48 HB2 -0.00 0.18 -0.27 -0.04 2.71 2.58 1whfA12 ASP 48 HB3 0.04 -0.11 0.06 -0.04 2.70 2.65 1whfA12 GLN 49 H 0.00 0.21 -0.00 -0.55 8.47 8.14 1whfA12 GLN 49 HA 0.12 0.05 0.19 -0.75 4.36 3.97 1whfA12 GLN 49 HB2 -0.02 -0.01 -0.25 -0.04 2.15 1.84 1whfA12 GLN 49 HB3 0.13 0.22 -0.29 -0.04 2.02 2.03 1whfA12 GLN 49 HG2 -0.05 -0.18 -0.09 -0.04 2.40 2.04 1whfA12 GLN 49 HG3 0.09 0.15 -0.21 -0.04 2.39 2.38 1whfA12 GLN 49 HE21 0.05 -0.06 -0.03 -0.04 6.97 6.88 1whfA12 GLN 49 HE22 0.04 0.18 -0.03 -0.04 7.69 7.85 1whfA12 CYS 50 H -0.11 0.20 0.28 -0.55 8.50 8.32 1whfA12 CYS 50 HA -0.70 0.19 0.68 -0.75 4.58 3.99 1whfA12 CYS 50 HB2 0.02 -0.06 -0.07 -0.04 2.97 2.82 1whfA12 CYS 50 HB3 -0.02 0.00 0.02 -0.04 2.97 2.93 1whfA12 GLU 51 H -0.14 0.27 -0.58 -0.55 8.60 7.61 1whfA12 GLU 51 HA -0.02 -0.02 0.44 -0.75 4.29 3.94 1whfA12 GLU 51 HB2 0.00 0.05 -0.12 -0.04 2.09 1.99 1whfA12 GLU 51 HB3 -0.04 -0.04 -0.01 -0.04 1.99 1.86 1whfA12 GLU 51 HG2 -0.02 -0.02 -0.15 -0.04 2.34 2.11 1whfA12 GLU 51 HG3 -0.00 -0.12 0.07 -0.04 2.34 2.25 1whfA12 GLY 52 H -0.01 0.11 0.13 -0.55 8.43 8.13 1whfA12 GLY 52 HA2 0.01 -0.02 0.29 -0.51 4.01 3.78 1whfA12 GLY 52 HA3 -0.02 0.16 0.54 -0.51 4.01 4.19 1whfA12 HIS 53 H 0.03 0.14 -0.31 -0.55 8.41 7.73 1whfA12 HIS 53 HA -0.05 -0.04 0.30 -0.75 4.63 4.09 1whfA12 HIS 53 HB2 -0.03 -0.13 -0.19 -0.04 3.26 2.87 1whfA12 HIS 53 HB3 -0.03 0.22 0.24 -0.04 3.20 3.59 1whfA12 HIS 53 HD2 -0.03 -0.04 0.04 -0.04 6.97 6.90 1whfA12 HIS 53 HE1 -0.07 -0.03 -0.09 -0.04 7.75 7.52 1whfA12 PRO 54 HA -0.07 0.08 0.25 -0.51 4.44 4.19 1whfA12 PRO 54 HB2 0.21 -0.04 -0.06 -0.04 2.28 2.35 1whfA12 PRO 54 HB3 -0.08 0.04 -0.00 -0.04 2.02 1.94 1whfA12 PRO 54 HG2 -0.33 -0.10 0.05 -0.04 2.03 1.61 1whfA12 PRO 54 HG3 -0.65 0.20 -0.02 -0.04 2.03 1.52 1whfA12 PRO 54 HD2 -0.05 0.03 0.14 -0.04 3.68 3.75 1whfA12 PRO 54 HD3 -0.12 0.14 -0.44 -0.04 3.65 3.19 1whfA12 CYS 55 H -0.08 0.00 -0.11 -0.55 8.50 7.77 1whfA12 CYS 55 HA -0.08 -0.01 0.38 -0.75 4.58 4.12 1whfA12 CYS 55 HB2 -0.10 0.17 -0.21 -0.04 2.97 2.79 1whfA12 CYS 55 HB3 -0.05 -0.08 -0.10 -0.04 2.97 2.70 1whfA12 LEU 56 H -0.13 0.25 0.18 -0.55 8.37 8.13 1whfA12 LEU 56 HA -0.20 0.12 0.67 -0.75 4.35 4.18 1whfA12 LEU 56 HB2 -0.11 0.03 -0.08 -0.04 1.64 1.43 1whfA12 LEU 56 HB3 -0.06 -0.13 0.01 -0.04 1.64 1.42 1whfA12 LEU 56 HG -0.15 0.20 -0.24 -0.04 1.64 1.41 1whfA12 LEU 56 HD13 -0.03 -0.03 -0.00 -0.04 0.93 0.83 1whfA12 LEU 56 HD23 -0.13 0.03 0.13 -0.04 0.89 0.88 1whfA12 ASN 57 H -0.03 0.15 0.08 -0.55 8.53 8.19 1whfA12 ASN 57 HA -0.02 0.01 0.32 -0.75 4.76 4.31 1whfA12 ASN 57 HB2 0.04 -0.02 -0.40 -0.04 2.88 2.45 1whfA12 ASN 57 HB3 0.17 -0.14 0.27 -0.04 2.79 3.05 1whfA12 ASN 57 HD21 0.30 -0.08 -0.09 -0.04 7.03 7.12 1whfA12 ASN 57 HD22 0.90 -0.14 0.03 -0.04 7.74 8.49 1whfA12 GLN 58 H -0.12 0.07 -0.15 -0.55 8.47 7.73 1whfA12 GLN 58 HA -0.16 0.00 0.19 -0.75 4.36 3.64 1whfA12 GLN 58 HB2 -0.61 0.09 0.08 -0.04 2.15 1.67 1whfA12 GLN 58 HB3 -0.23 -0.04 0.10 -0.04 2.02 1.81 1whfA12 GLN 58 HG2 -0.42 -0.16 -0.67 -0.04 2.40 1.11 1whfA12 GLN 58 HG3 -0.34 0.03 -0.16 -0.04 2.39 1.88 1whfA12 GLN 58 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.89 1whfA12 GLN 58 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 1whfA12 GLY 59 H -0.15 0.07 -0.79 -0.55 8.43 7.01 1whfA12 GLY 59 HA2 -0.09 0.15 0.77 -0.51 4.01 4.33 1whfA12 GLY 59 HA3 -0.08 -0.08 0.20 -0.51 4.01 3.54 1whfA12 HIS 60 H 0.07 0.37 0.25 -0.55 8.41 8.55 1whfA12 HIS 60 HA 0.01 0.03 0.53 -0.75 4.63 4.46 1whfA12 HIS 60 HB2 -0.01 0.01 0.13 -0.04 3.26 3.35 1whfA12 HIS 60 HB3 0.01 0.02 -0.08 -0.04 3.20 3.10 1whfA12 HIS 60 HD2 0.02 0.04 0.00 -0.04 6.97 6.99 1whfA12 HIS 60 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 1whfA12 CYS 61 H 0.08 0.13 0.16 -0.55 8.50 8.33 1whfA12 CYS 61 HA 0.11 0.10 0.65 -0.75 4.58 4.68 1whfA12 CYS 61 HB2 0.08 0.03 0.03 -0.04 2.97 3.08 1whfA12 CYS 61 HB3 0.10 -0.03 0.06 -0.04 2.97 3.06 1whfA12 LYS 62 H 0.14 0.32 -0.02 -0.55 8.42 8.31 1whfA12 LYS 62 HA 0.10 0.15 0.70 -0.75 4.32 4.51 1whfA12 LYS 62 HB2 0.05 0.39 0.11 -0.04 1.87 2.38 1whfA12 LYS 62 HB3 0.05 -0.10 0.11 -0.04 1.79 1.81 1whfA12 LYS 62 HG2 0.04 -0.07 -0.01 -0.04 1.46 1.37 1whfA12 LYS 62 HG3 0.07 0.15 -0.09 -0.04 1.46 1.54 1whfA12 LYS 62 HD2 0.04 0.02 -0.31 -0.04 1.69 1.40 1whfA12 LYS 62 HD3 0.03 0.07 -0.16 -0.04 1.68 1.59 1whfA12 LYS 62 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.86 1whfA12 LYS 62 HE3 -0.02 -0.03 -0.07 -0.04 2.99 2.83 1whfA12 GLY 64 H -0.01 -0.10 0.15 -0.55 8.43 7.93 1whfA12 GLY 64 HA2 0.18 -0.09 0.14 -0.51 4.01 3.72 1whfA12 GLY 64 HA3 0.05 -0.04 0.15 -0.51 4.01 3.66 1whfA12 ILE 65 H -0.29 -0.10 0.08 -0.55 8.25 7.40 1whfA12 ILE 65 HA -0.23 -0.06 0.35 -0.75 4.18 3.48 1whfA12 ILE 65 HB -0.51 -0.06 -0.43 -0.04 1.89 0.85 1whfA12 ILE 65 HG12 -1.12 -0.05 0.08 -0.04 1.49 0.36 1whfA12 ILE 65 HG13 -0.38 0.13 0.01 -0.04 1.21 0.93 1whfA12 ILE 65 HG23 -0.13 0.03 -0.18 -0.04 0.93 0.61 1whfA12 ILE 65 HD13 0.01 -0.08 -0.14 -0.04 0.88 0.63 1whfA12 GLY 66 H -0.04 0.13 0.01 -0.55 8.43 7.99 1whfA12 GLY 66 HA2 -0.01 0.02 0.37 -0.51 4.01 3.89 1whfA12 GLY 66 HA3 -0.02 0.17 0.57 -0.51 4.01 4.22 1whfA12 ASP 67 H 0.02 0.46 -1.03 -0.55 8.40 7.30 1whfA12 ASP 67 HA 0.24 0.03 0.27 -0.75 4.63 4.41 1whfA12 ASP 67 HB2 -0.12 -0.03 0.15 -0.04 2.71 2.66 1whfA12 ASP 67 HB3 -0.01 0.21 -0.23 -0.04 2.70 2.63 1whfA12 TYR 68 H -0.40 0.24 0.02 -0.55 8.29 7.60 1whfA12 TYR 68 HA -0.00 0.23 0.75 -0.75 4.56 4.78 1whfA12 TYR 68 HB2 0.01 -0.07 -0.19 -0.04 3.06 2.77 1whfA12 TYR 68 HB3 -0.00 -0.10 -0.56 -0.04 2.98 2.27 1whfA12 TYR 68 HD2 -0.01 -0.22 -0.33 -0.04 7.15 6.55 1whfA12 TYR 68 HE2 -0.02 -0.05 -0.02 -0.04 6.85 6.72 1whfA12 THR 69 H 0.02 0.38 0.21 -0.55 8.28 8.34 1whfA12 THR 69 HA -0.15 0.05 0.71 -0.75 4.39 4.24 1whfA12 THR 69 HB -0.03 0.08 0.08 -0.04 4.32 4.40 1whfA12 THR 69 HG23 -0.05 -0.01 -0.01 -0.04 1.22 1.11 1whfA12 CYS 70 H -0.07 0.10 0.18 -0.55 8.50 8.16 1whfA12 CYS 70 HA 0.07 0.13 0.74 -0.75 4.58 4.77 1whfA12 CYS 70 HB2 -0.02 0.04 0.06 -0.04 2.97 3.01 1whfA12 CYS 70 HB3 0.00 -0.13 0.03 -0.04 2.97 2.83 1whfA12 THR 71 H 0.02 0.10 -0.07 -0.55 8.28 7.78 1whfA12 THR 71 HA 0.01 0.04 0.55 -0.75 4.39 4.24 1whfA12 THR 71 HB 0.09 -0.18 0.13 -0.04 4.32 4.32 1whfA12 THR 71 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.13 1whfA12 CYS 72 H 0.01 0.13 0.06 -0.55 8.50 8.16 1whfA12 CYS 72 HA -0.02 0.12 0.56 -0.75 4.58 4.48 1whfA12 CYS 72 HB2 0.04 -0.03 0.15 -0.04 2.97 3.09 1whfA12 CYS 72 HB3 0.10 0.10 -0.16 -0.04 2.97 2.97 1whfA12 ALA 73 H -0.11 0.28 0.10 -0.55 8.40 8.12 1whfA12 ALA 73 HA 0.03 0.01 0.31 -0.75 4.34 3.93 1whfA12 ALA 73 HB3 -0.15 0.06 0.03 -0.04 1.41 1.30 1whfA12 GLU 74 H 0.11 0.14 0.13 -0.55 8.60 8.43 1whfA12 GLU 74 HA 0.12 0.09 0.68 -0.75 4.29 4.43 1whfA12 GLU 74 HB2 0.07 0.03 0.14 -0.04 2.09 2.28 1whfA12 GLU 74 HB3 0.09 -0.00 0.25 -0.04 1.99 2.29 1whfA12 GLU 74 HG2 0.07 -0.01 -0.03 -0.04 2.34 2.32 1whfA12 GLU 74 HG3 0.06 -0.01 -0.07 -0.04 2.34 2.29 1whfA12 GLY 75 H 0.16 0.28 0.32 -0.55 8.43 8.64 1whfA12 GLY 75 HA2 -0.05 -0.09 0.32 -0.51 4.01 3.67 1whfA12 GLY 75 HA3 -0.07 0.23 0.77 -0.51 4.01 4.43 1whfA12 PHE 76 H 0.33 0.35 0.13 -0.55 8.34 8.60 1whfA12 PHE 76 HA 0.04 0.05 0.97 -0.75 4.62 4.93 1whfA12 PHE 76 HB2 0.00 -0.04 -0.01 -0.04 3.15 3.06 1whfA12 PHE 76 HB3 -0.01 0.22 0.18 -0.04 3.06 3.40 1whfA12 PHE 76 HD2 0.02 0.08 -0.32 -0.04 7.28 7.02 1whfA12 PHE 76 HE2 0.02 -0.01 -0.15 -0.04 7.38 7.20 1whfA12 PHE 76 HZ 0.02 -0.04 -0.10 -0.04 7.32 7.16 1whfA12 GLU 77 H 0.12 0.39 -0.03 -0.55 8.60 8.54 1whfA12 GLU 77 HA 0.04 0.18 0.58 -0.75 4.29 4.34 1whfA12 GLU 77 HB2 0.13 -0.09 -0.32 -0.04 2.09 1.77 1whfA12 GLU 77 HB3 0.18 -0.01 -0.08 -0.04 1.99 2.04 1whfA12 GLU 77 HG2 0.05 0.01 0.20 -0.04 2.34 2.57 1whfA12 GLU 77 HG3 0.07 0.08 -0.00 -0.04 2.34 2.44 1whfA12 GLY 78 H -0.03 0.22 0.12 -0.55 8.43 8.19 1whfA12 GLY 78 HA2 -0.15 0.11 0.31 -0.51 4.01 3.77 1whfA12 GLY 78 HA3 -0.94 0.12 0.84 -0.51 4.01 3.52 1whfA12 LYS 79 H -0.16 0.19 0.13 -0.55 8.42 8.03 1whfA12 LYS 79 HA -0.05 0.11 0.40 -0.75 4.32 4.02 1whfA12 LYS 79 HB2 -0.04 -0.01 0.19 -0.04 1.87 1.97 1whfA12 LYS 79 HB3 -0.06 0.04 0.09 -0.04 1.79 1.82 1whfA12 LYS 79 HG2 -0.01 0.06 0.00 -0.04 1.46 1.47 1whfA12 LYS 79 HG3 -0.03 0.03 0.07 -0.04 1.46 1.49 1whfA12 LYS 79 HD2 -0.00 -0.06 0.06 -0.04 1.69 1.64 1whfA12 LYS 79 HD3 0.01 0.03 0.04 -0.04 1.68 1.71 1whfA12 LYS 79 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 1whfA12 LYS 79 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1whfA12 ASN 80 H -0.15 0.02 -0.14 -0.55 8.53 7.72 1whfA12 ASN 80 HA -0.07 0.22 0.73 -0.75 4.76 4.89 1whfA12 ASN 80 HB2 -0.10 -0.08 0.00 -0.04 2.88 2.66 1whfA12 ASN 80 HB3 -0.11 0.12 0.16 -0.04 2.79 2.92 1whfA12 ASN 80 HD21 -0.06 0.13 0.05 -0.04 7.03 7.11 1whfA12 ASN 80 HD22 -0.01 -0.10 -0.02 -0.04 7.74 7.57 1whfA12 CYS 81 H -0.18 0.25 -1.01 -0.55 8.50 7.01 1whfA12 CYS 81 HA -0.12 -0.10 -0.26 -0.75 4.58 3.34 1whfA12 CYS 81 HB2 -0.05 0.34 -0.05 -0.04 2.97 3.17 1whfA12 CYS 81 HB3 0.07 -0.08 0.02 -0.04 2.97 2.93 1whfA12 GLU 82 H -0.33 -0.22 -0.52 -0.55 8.60 6.99 1whfA12 GLU 82 HA -0.07 0.04 0.22 -0.75 4.29 3.73 1whfA12 GLU 82 HB2 -0.17 -0.04 0.05 -0.04 2.09 1.88 1whfA12 GLU 82 HB3 -0.72 -0.09 0.03 -0.04 1.99 1.17 1whfA12 GLU 82 HG2 0.21 0.06 -0.07 -0.04 2.34 2.50 1whfA12 GLU 82 HG3 0.05 0.03 0.06 -0.04 2.34 2.44 1whfA12 PHE 83 H -0.60 0.23 -0.67 -0.55 8.34 6.75 1whfA12 PHE 83 HA 0.03 0.19 0.80 -0.75 4.62 4.88 1whfA12 PHE 83 HB2 0.01 -0.07 -0.05 -0.04 3.15 3.00 1whfA12 PHE 83 HB3 -0.00 0.02 0.08 -0.04 3.06 3.11 1whfA12 PHE 83 HD2 0.02 0.07 -0.38 -0.04 7.28 6.94 1whfA12 PHE 83 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 1whfA12 PHE 83 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 1whfA12 SER 84 H 0.17 0.13 0.01 -0.55 8.46 8.23 1whfA12 SER 84 HA -0.35 0.10 0.84 -0.75 4.49 4.31 1whfA12 SER 84 HB2 -0.12 -0.05 0.10 -0.04 3.95 3.85 1whfA12 SER 84 HB3 -0.55 0.12 0.06 -0.04 3.93 3.52 1whfA12 THR 85 H -0.12 0.06 -0.18 -0.55 8.28 7.49 1whfA12 THR 85 HA -0.03 0.02 0.37 -0.75 4.39 3.99 1whfA12 THR 85 HB -0.02 0.02 -0.05 -0.04 4.32 4.23 1whfA12 THR 85 HG23 0.04 -0.00 -0.19 -0.04 1.22 1.02 1whfA12 ARG 86 H -0.20 0.11 -0.06 -0.55 8.46 7.76 1whfA12 ARG 86 HA -0.09 0.22 0.51 -0.75 4.34 4.22 1whfA12 ARG 86 HB2 -0.04 0.02 0.05 -0.04 1.90 1.88 1whfA12 ARG 86 HB3 -0.04 0.06 -0.18 -0.04 1.80 1.59 1whfA12 ARG 86 HG2 -0.07 -0.05 0.08 -0.04 1.67 1.58 1whfA12 ARG 86 HG3 -0.02 0.04 -0.02 -0.04 1.67 1.63 1whfA12 ARG 86 HD2 -0.03 -0.01 -0.24 -0.04 3.22 2.90 1whfA12 ARG 86 HD3 -0.01 -0.05 -0.07 -0.04 3.22 3.05