============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 15 1.000 14.319 5.282 33.421 -99.200 -91.000 PHE 31 1.000 12.489 14.596 36.901 -99.200 -91.000 PHE 49 1.000 7.391 13.071 37.563 -99.200 -91.000 PHE 62 1.000 14.916 3.751 28.353 -99.200 -91.000 PHE 65 1.000 14.920 9.697 30.276 -99.200 -91.000 PHE 69 1.000 17.025 6.890 20.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pmyA1 ALA 3 HA 0.03 0.03 0.23 -0.75 4.34 3.88 2pmyA1 ALA 3 HB3 0.02 0.01 0.07 -0.04 1.41 1.46 2pmyA1 ASP 4 H 0.02 0.21 0.12 -0.55 8.40 8.20 2pmyA1 ASP 4 HA 0.03 0.06 0.41 -0.75 4.63 4.38 2pmyA1 ASP 4 HB2 0.02 0.01 0.13 -0.04 2.71 2.82 2pmyA1 ASP 4 HB3 0.02 0.03 -0.00 -0.04 2.70 2.70 2pmyA1 GLY 5 H 0.03 0.18 -0.16 -0.55 8.43 7.94 2pmyA1 GLY 5 HA2 0.03 0.08 0.48 -0.51 4.01 4.09 2pmyA1 GLY 5 HA3 0.04 0.09 0.27 -0.51 4.01 3.91 2pmyA1 ASP 6 H 0.08 0.20 -0.12 -0.55 8.40 8.01 2pmyA1 ASP 6 HA 0.28 0.05 0.52 -0.75 4.63 4.73 2pmyA1 ASP 6 HB2 0.10 0.11 0.10 -0.04 2.71 2.98 2pmyA1 ASP 6 HB3 0.23 0.01 -0.01 -0.04 2.70 2.89 2pmyA1 GLY 7 H 0.08 0.62 -0.09 -0.55 8.43 8.50 2pmyA1 GLY 7 HA2 0.09 0.01 0.49 -0.51 4.01 4.09 2pmyA1 GLY 7 HA3 0.05 0.08 0.29 -0.51 4.01 3.92 2pmyA1 GLU 8 H 0.04 0.56 -0.18 -0.55 8.60 8.46 2pmyA1 GLU 8 HA 0.01 0.01 0.47 -0.75 4.29 4.03 2pmyA1 GLU 8 HB2 0.02 0.10 0.17 -0.04 2.09 2.34 2pmyA1 GLU 8 HB3 0.01 0.10 0.16 -0.04 1.99 2.22 2pmyA1 GLU 9 H -0.01 0.49 -0.11 -0.55 8.60 8.43 2pmyA1 GLU 9 HA -0.12 0.02 0.50 -0.75 4.29 3.94 2pmyA1 GLU 9 HB2 -0.08 0.05 0.12 -0.04 2.09 2.15 2pmyA1 GLU 9 HB3 -0.24 0.08 0.16 -0.04 1.99 1.95 2pmyA1 GLU 9 HG2 -0.35 0.02 -0.01 -0.04 2.34 1.96 2pmyA1 GLU 9 HG3 -0.87 -0.04 -0.13 -0.04 2.34 1.26 2pmyA1 LEU 10 H -0.06 0.62 -0.09 -0.55 8.37 8.29 2pmyA1 LEU 10 HA -0.09 0.01 0.56 -0.75 4.35 4.07 2pmyA1 LEU 10 HB2 0.30 0.05 0.11 -0.04 1.64 2.05 2pmyA1 LEU 10 HB3 0.10 0.12 0.16 -0.04 1.64 1.98 2pmyA1 LEU 10 HG 0.12 -0.03 -0.20 -0.04 1.64 1.49 2pmyA1 LEU 10 HD13 0.40 -0.02 0.02 -0.04 0.93 1.29 2pmyA1 LEU 10 HD23 0.14 0.00 -0.02 -0.04 0.89 0.97 2pmyA1 ALA 11 H 0.01 0.57 -0.09 -0.55 8.40 8.34 2pmyA1 ALA 11 HA -0.00 -0.01 0.49 -0.75 4.34 4.06 2pmyA1 ALA 11 HB3 0.00 0.04 0.11 -0.04 1.41 1.53 2pmyA1 ARG 12 H -0.02 0.56 -0.18 -0.55 8.46 8.27 2pmyA1 ARG 12 HA 0.02 0.00 0.48 -0.75 4.34 4.10 2pmyA1 ARG 12 HB2 -0.01 0.07 0.14 -0.04 1.90 2.06 2pmyA1 ARG 12 HB3 -0.05 0.13 0.22 -0.04 1.80 2.07 2pmyA1 ARG 12 HG2 0.03 -0.05 -0.09 -0.04 1.67 1.51 2pmyA1 ARG 12 HG3 0.01 -0.02 0.03 -0.04 1.67 1.64 2pmyA1 ARG 12 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 2pmyA1 ARG 12 HD3 -0.04 0.03 0.00 -0.04 3.22 3.17 2pmyA1 LEU 13 H 0.02 0.61 -0.05 -0.55 8.37 8.40 2pmyA1 LEU 13 HA 0.27 0.01 0.45 -0.75 4.35 4.32 2pmyA1 LEU 13 HB2 0.22 0.11 0.20 -0.04 1.64 2.13 2pmyA1 LEU 13 HB3 0.39 -0.07 0.01 -0.04 1.64 1.93 2pmyA1 LEU 13 HG -0.16 0.19 0.11 -0.04 1.64 1.75 2pmyA1 LEU 13 HD13 -0.26 -0.03 0.01 -0.04 0.93 0.62 2pmyA1 LEU 13 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.80 2pmyA1 ARG 14 H 0.15 0.63 -0.11 -0.55 8.46 8.58 2pmyA1 ARG 14 HA 0.00 -0.02 0.52 -0.75 4.34 4.09 2pmyA1 ARG 14 HB2 -0.34 -0.00 0.10 -0.04 1.90 1.61 2pmyA1 ARG 14 HB3 -0.07 0.13 0.14 -0.04 1.80 1.96 2pmyA1 ARG 14 HG2 -0.17 0.01 -0.03 -0.04 1.67 1.43 2pmyA1 ARG 14 HG3 -0.09 -0.01 -0.24 -0.04 1.67 1.29 2pmyA1 ARG 14 HD2 -0.21 0.00 -0.00 -0.04 3.22 2.97 2pmyA1 ARG 14 HD3 -0.42 -0.06 0.08 -0.04 3.22 2.78 2pmyA1 SER 15 H 0.05 0.61 -0.14 -0.55 8.46 8.43 2pmyA1 SER 15 HA 0.03 -0.00 0.49 -0.75 4.49 4.25 2pmyA1 SER 15 HB2 0.04 0.14 0.17 -0.04 3.95 4.26 2pmyA1 SER 15 HB3 0.03 -0.06 0.02 -0.04 3.93 3.88 2pmyA1 VAL 16 H 0.14 0.50 -0.16 -0.55 8.24 8.17 2pmyA1 VAL 16 HA 0.06 0.04 0.42 -0.75 4.13 3.90 2pmyA1 VAL 16 HB 0.30 0.07 0.17 -0.04 2.12 2.62 2pmyA1 VAL 16 HG13 0.19 -0.02 -0.09 -0.04 0.97 1.01 2pmyA1 VAL 16 HG23 0.12 0.06 0.03 -0.04 0.95 1.12 2pmyA1 PHE 17 H 0.19 0.62 -0.05 -0.55 8.34 8.55 2pmyA1 PHE 17 HA -0.37 -0.03 0.30 -0.75 4.62 3.76 2pmyA1 PHE 17 HB2 -0.28 0.07 0.12 -0.04 3.15 3.03 2pmyA1 PHE 17 HB3 -0.03 0.10 0.17 -0.04 3.06 3.26 2pmyA1 PHE 17 HD2 -0.58 0.04 -0.16 -0.04 7.28 6.54 2pmyA1 PHE 17 HE2 -0.01 0.03 -0.31 -0.04 7.38 7.06 2pmyA1 PHE 17 HZ 0.06 0.06 -0.12 -0.04 7.32 7.28 2pmyA1 ALA 18 H 0.12 0.78 -0.11 -0.55 8.40 8.65 2pmyA1 ALA 18 HA 0.01 -0.05 0.40 -0.75 4.34 3.95 2pmyA1 ALA 18 HB3 0.02 0.00 0.06 -0.04 1.41 1.46 2pmyA1 ALA 19 H -0.01 0.54 -0.22 -0.55 8.40 8.17 2pmyA1 ALA 19 HA -0.03 0.03 0.41 -0.75 4.34 4.00 2pmyA1 ALA 19 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.46 2pmyA1 CYS 20 H -0.10 0.54 -0.19 -0.55 8.50 8.21 2pmyA1 CYS 20 HA -0.09 0.03 0.46 -0.75 4.58 4.22 2pmyA1 CYS 20 HB2 -0.25 0.14 0.08 -0.04 2.97 2.90 2pmyA1 CYS 20 HB3 -0.12 -0.15 0.00 -0.04 2.97 2.67 2pmyA1 ASP 21 H -0.18 0.41 -0.48 -0.55 8.40 7.60 2pmyA1 ASP 21 HA -0.14 -0.04 0.51 -0.75 4.63 4.21 2pmyA1 ASP 21 HB2 -0.45 0.07 -0.04 -0.04 2.71 2.25 2pmyA1 ASP 21 HB3 -0.15 0.17 0.21 -0.04 2.70 2.89 2pmyA1 ALA 22 H -0.06 0.39 0.14 -0.55 8.40 8.32 2pmyA1 ALA 22 HA -0.04 0.16 0.23 -0.75 4.34 3.94 2pmyA1 ALA 22 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 2pmyA1 ASN 23 H -0.03 -0.00 -0.13 -0.55 8.53 7.82 2pmyA1 ASN 23 HA -0.01 0.24 0.75 -0.75 4.76 4.98 2pmyA1 ASN 23 HB2 -0.00 0.06 0.15 -0.04 2.88 3.04 2pmyA1 ASN 23 HB3 -0.01 -0.00 0.07 -0.04 2.79 2.81 2pmyA1 ASN 23 HD21 0.01 -0.07 0.02 -0.04 7.03 6.95 2pmyA1 ASN 23 HD22 0.00 0.04 0.03 -0.04 7.74 7.77 2pmyA1 ARG 24 H -0.03 0.47 -0.33 -0.55 8.46 8.02 2pmyA1 ARG 24 HA -0.01 0.07 0.32 -0.75 4.34 3.96 2pmyA1 ARG 24 HB2 -0.00 0.17 -0.20 -0.04 1.90 1.83 2pmyA1 ARG 24 HB3 0.00 -0.05 0.17 -0.04 1.80 1.88 2pmyA1 ARG 24 HG2 -0.01 0.00 0.01 -0.04 1.67 1.63 2pmyA1 ARG 24 HG3 -0.01 0.13 -0.20 -0.04 1.67 1.55 2pmyA1 ARG 24 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 2pmyA1 ARG 24 HD3 -0.01 0.00 -0.08 -0.04 3.22 3.09 2pmyA1 SER 25 H -0.00 0.01 -0.27 -0.55 8.46 7.65 2pmyA1 SER 25 HA 0.02 0.22 0.50 -0.75 4.49 4.48 2pmyA1 SER 25 HB2 0.03 0.03 0.08 -0.04 3.95 4.05 2pmyA1 SER 25 HB3 0.02 0.05 -0.01 -0.04 3.93 3.94 2pmyA1 GLY 26 H 0.05 0.09 -0.30 -0.55 8.43 7.72 2pmyA1 GLY 26 HA2 0.19 0.03 0.26 -0.51 4.01 3.98 2pmyA1 GLY 26 HA3 0.11 0.13 0.55 -0.51 4.01 4.30 2pmyA1 ARG 27 H 0.08 0.05 -0.43 -0.55 8.46 7.61 2pmyA1 ARG 27 HA 0.38 0.27 0.63 -0.75 4.34 4.86 2pmyA1 ARG 27 HB2 0.09 -0.04 -0.22 -0.04 1.90 1.69 2pmyA1 ARG 27 HB3 0.13 -0.08 -0.32 -0.04 1.80 1.49 2pmyA1 ARG 27 HG2 0.15 -0.01 -0.19 -0.04 1.67 1.57 2pmyA1 ARG 27 HG3 0.11 0.08 -0.49 -0.04 1.67 1.33 2pmyA1 ARG 27 HD2 0.07 0.04 -0.16 -0.04 3.22 3.13 2pmyA1 ARG 27 HD3 0.08 -0.05 -0.25 -0.04 3.22 2.95 2pmyA1 LEU 28 H 0.11 0.62 0.16 -0.55 8.37 8.70 2pmyA1 LEU 28 HA -0.03 0.14 0.87 -0.75 4.35 4.58 2pmyA1 LEU 28 HB2 0.11 -0.10 0.20 -0.04 1.64 1.81 2pmyA1 LEU 28 HB3 0.21 0.06 0.02 -0.04 1.64 1.89 2pmyA1 LEU 28 HG -0.51 0.04 -0.10 -0.04 1.64 1.03 2pmyA1 LEU 28 HD13 -0.07 0.00 -0.05 -0.04 0.93 0.78 2pmyA1 LEU 28 HD23 -0.57 0.07 -0.26 -0.04 0.89 0.10 2pmyA1 GLU 29 H 0.06 0.18 0.03 -0.55 8.60 8.32 2pmyA1 GLU 29 HA 0.14 0.28 0.69 -0.75 4.29 4.65 2pmyA1 GLU 29 HB2 0.03 -0.09 0.12 -0.04 2.09 2.11 2pmyA1 GLU 29 HB3 0.03 -0.02 0.13 -0.04 1.99 2.09 2pmyA1 GLU 29 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 2pmyA1 GLU 29 HG3 0.06 0.09 -0.01 -0.04 2.34 2.43 2pmyA1 ARG 30 H -0.03 0.44 0.25 -0.55 8.46 8.56 2pmyA1 ARG 30 HA -1.03 0.08 0.28 -0.75 4.34 2.92 2pmyA1 ARG 30 HB2 -0.37 0.10 0.16 -0.04 1.90 1.76 2pmyA1 ARG 30 HB3 -0.21 -0.02 0.15 -0.04 1.80 1.68 2pmyA1 ARG 30 HG2 -0.38 -0.04 -0.10 -0.04 1.67 1.12 2pmyA1 ARG 30 HG3 -1.11 0.00 0.01 -0.04 1.67 0.53 2pmyA1 ARG 30 HD2 -0.14 0.01 -0.02 -0.04 3.22 3.02 2pmyA1 ARG 30 HD3 -0.18 0.02 -0.02 -0.04 3.22 3.00 2pmyA1 GLU 31 H -0.07 0.12 -0.06 -0.55 8.60 8.03 2pmyA1 GLU 31 HA -0.06 0.09 0.32 -0.75 4.29 3.89 2pmyA1 GLU 31 HB2 -0.04 0.05 0.09 -0.04 2.09 2.15 2pmyA1 GLU 31 HB3 -0.02 -0.03 0.09 -0.04 1.99 1.98 2pmyA1 GLU 32 H 0.00 0.06 -0.21 -0.55 8.60 7.90 2pmyA1 GLU 32 HA -0.01 0.11 0.50 -0.75 4.29 4.13 2pmyA1 GLU 32 HB2 -0.01 0.07 0.15 -0.04 2.09 2.26 2pmyA1 GLU 32 HB3 -0.00 -0.03 0.12 -0.04 1.99 2.03 2pmyA1 GLU 32 HG2 0.04 -0.06 0.12 -0.04 2.34 2.40 2pmyA1 GLU 32 HG3 0.04 0.15 -0.10 -0.04 2.34 2.39 2pmyA1 PHE 33 H 0.15 0.49 -0.18 -0.55 8.34 8.26 2pmyA1 PHE 33 HA 0.01 0.08 0.56 -0.75 4.62 4.52 2pmyA1 PHE 33 HB2 0.15 0.03 -0.02 -0.04 3.15 3.27 2pmyA1 PHE 33 HB3 -0.07 0.05 0.09 -0.04 3.06 3.09 2pmyA1 PHE 33 HD2 0.11 -0.01 -0.16 -0.04 7.28 7.17 2pmyA1 PHE 33 HE2 0.16 0.05 -0.03 -0.04 7.38 7.52 2pmyA1 PHE 33 HZ 0.14 0.02 -0.10 -0.04 7.32 7.33 2pmyA1 ARG 34 H 0.08 0.74 0.04 -0.55 8.46 8.77 2pmyA1 ARG 34 HA 0.06 -0.04 0.41 -0.75 4.34 4.02 2pmyA1 ARG 34 HB2 -0.02 0.10 0.16 -0.04 1.90 2.10 2pmyA1 ARG 34 HB3 -0.01 -0.03 -0.04 -0.04 1.80 1.68 2pmyA1 ARG 34 HG2 -0.06 0.04 0.02 -0.04 1.67 1.63 2pmyA1 ARG 34 HG3 -0.06 -0.03 -0.04 -0.04 1.67 1.50 2pmyA1 ARG 34 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 2pmyA1 ARG 34 HD3 0.07 -0.07 -0.06 -0.04 3.22 3.11 2pmyA1 ALA 35 H -0.02 0.47 -0.29 -0.55 8.40 8.02 2pmyA1 ALA 35 HA -0.03 -0.01 0.27 -0.75 4.34 3.82 2pmyA1 ALA 35 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 2pmyA1 LEU 36 H -0.09 0.44 -0.17 -0.55 8.37 8.01 2pmyA1 LEU 36 HA -0.07 0.04 0.56 -0.75 4.35 4.13 2pmyA1 LEU 36 HB2 -0.11 0.06 0.19 -0.04 1.64 1.74 2pmyA1 LEU 36 HB3 -0.23 0.08 0.21 -0.04 1.64 1.65 2pmyA1 LEU 36 HG -0.14 -0.03 -0.23 -0.04 1.64 1.20 2pmyA1 LEU 36 HD13 -0.07 -0.00 0.04 -0.04 0.93 0.86 2pmyA1 LEU 36 HD23 -0.15 0.00 0.00 -0.04 0.89 0.70 2pmyA1 CYS 37 H -0.20 0.55 -0.00 -0.55 8.50 8.30 2pmyA1 CYS 37 HA -0.11 -0.00 0.49 -0.75 4.58 4.21 2pmyA1 CYS 37 HB2 -0.06 0.14 0.18 -0.04 2.97 3.19 2pmyA1 CYS 37 HB3 -0.03 -0.05 -0.07 -0.04 2.97 2.79 2pmyA1 THR 38 H -0.04 0.62 -0.14 -0.55 8.28 8.17 2pmyA1 THR 38 HA -0.02 0.11 0.45 -0.75 4.39 4.18 2pmyA1 THR 38 HB -0.03 0.13 0.13 -0.04 4.32 4.51 2pmyA1 THR 38 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 2pmyA1 GLU 39 H -0.04 0.44 -0.13 -0.55 8.60 8.32 2pmyA1 GLU 39 HA -0.02 0.01 0.53 -0.75 4.29 4.05 2pmyA1 GLU 39 HB2 -0.03 0.09 0.23 -0.04 2.09 2.33 2pmyA1 GLU 39 HB3 -0.04 0.12 0.16 -0.04 1.99 2.19 2pmyA1 GLU 39 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.24 2pmyA1 GLU 39 HG3 -0.02 -0.04 0.11 -0.04 2.34 2.35 2pmyA1 LEU 40 H -0.04 0.43 -0.25 -0.55 8.37 7.96 2pmyA1 LEU 40 HA -0.02 0.09 0.71 -0.75 4.35 4.37 2pmyA1 LEU 40 HB2 -0.04 0.06 0.12 -0.04 1.64 1.74 2pmyA1 LEU 40 HB3 -0.03 -0.08 0.14 -0.04 1.64 1.64 2pmyA1 LEU 40 HG -0.06 0.26 0.01 -0.04 1.64 1.81 2pmyA1 LEU 40 HD13 -0.06 -0.04 -0.04 -0.04 0.93 0.76 2pmyA1 LEU 40 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 2pmyA1 ARG 41 H -0.02 0.32 -0.54 -0.55 8.46 7.67 2pmyA1 ARG 41 HA -0.01 0.08 0.26 -0.75 4.34 3.92 2pmyA1 ARG 41 HB2 -0.01 0.18 -0.12 -0.04 1.90 1.91 2pmyA1 ARG 41 HB3 -0.01 -0.11 0.15 -0.04 1.80 1.80 2pmyA1 ARG 41 HG2 -0.01 0.02 -0.00 -0.04 1.67 1.64 2pmyA1 ARG 41 HG3 -0.01 0.10 -0.28 -0.04 1.67 1.44 2pmyA1 ARG 41 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2pmyA1 ARG 41 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.11 2pmyA1 VAL 42 H -0.02 0.48 -0.20 -0.55 8.24 7.96 2pmyA1 VAL 42 HA 0.00 0.03 0.69 -0.75 4.13 4.10 2pmyA1 VAL 42 HB -0.01 0.01 0.02 -0.04 2.12 2.10 2pmyA1 VAL 42 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.80 2pmyA1 VAL 42 HG23 -0.00 0.03 -0.07 -0.04 0.95 0.86 2pmyA1 ARG 43 H 0.01 0.08 0.16 -0.55 8.46 8.16 2pmyA1 ARG 43 HA 0.01 0.22 0.38 -0.75 4.34 4.19 2pmyA1 ARG 43 HB2 0.01 -0.12 0.13 -0.04 1.90 1.88 2pmyA1 ARG 43 HB3 0.01 -0.00 0.11 -0.04 1.80 1.88 2pmyA1 ARG 43 HG2 0.01 0.11 0.08 -0.04 1.67 1.82 2pmyA1 ARG 43 HG3 0.01 -0.01 0.06 -0.04 1.67 1.69 2pmyA1 ARG 43 HD2 0.00 0.07 -0.06 -0.04 3.22 3.19 2pmyA1 ARG 43 HD3 0.00 0.04 0.01 -0.04 3.22 3.23 2pmyA1 PRO 44 HA 0.03 0.07 0.33 -0.51 4.44 4.35 2pmyA1 PRO 44 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 2pmyA1 PRO 44 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 2pmyA1 PRO 44 HG2 0.00 0.07 0.09 -0.04 2.03 2.15 2pmyA1 PRO 44 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 2pmyA1 PRO 44 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 2pmyA1 PRO 44 HD3 0.01 0.24 0.23 -0.04 3.65 4.08 2pmyA1 ALA 45 H 0.02 0.14 -0.21 -0.55 8.40 7.80 2pmyA1 ALA 45 HA 0.03 0.10 0.48 -0.75 4.34 4.20 2pmyA1 ALA 45 HB3 0.02 0.03 0.04 -0.04 1.41 1.45 2pmyA1 ASP 46 H 0.04 0.18 -0.15 -0.55 8.40 7.92 2pmyA1 ASP 46 HA 0.05 0.08 0.51 -0.75 4.63 4.51 2pmyA1 ASP 46 HB2 0.04 0.10 0.10 -0.04 2.71 2.91 2pmyA1 ASP 46 HB3 0.05 0.03 -0.06 -0.04 2.70 2.68 2pmyA1 ALA 47 H 0.07 0.47 -0.15 -0.55 8.40 8.25 2pmyA1 ALA 47 HA 0.23 0.05 0.37 -0.75 4.34 4.24 2pmyA1 ALA 47 HB3 0.12 0.03 -0.03 -0.04 1.41 1.49 2pmyA1 GLU 48 H 0.09 0.61 -0.14 -0.55 8.60 8.62 2pmyA1 GLU 48 HA 0.11 -0.03 0.42 -0.75 4.29 4.04 2pmyA1 GLU 48 HB2 0.04 0.07 0.14 -0.04 2.09 2.30 2pmyA1 GLU 48 HB3 0.05 0.09 0.12 -0.04 1.99 2.21 2pmyA1 GLU 48 HG2 0.03 0.01 -0.01 -0.04 2.34 2.33 2pmyA1 GLU 48 HG3 0.06 0.00 -0.08 -0.04 2.34 2.28 2pmyA1 ALA 49 H 0.08 0.45 -0.26 -0.55 8.40 8.12 2pmyA1 ALA 49 HA 0.05 0.01 0.39 -0.75 4.34 4.03 2pmyA1 ALA 49 HB3 0.05 0.04 0.13 -0.04 1.41 1.58 2pmyA1 VAL 50 H 0.13 0.53 -0.15 -0.55 8.24 8.20 2pmyA1 VAL 50 HA 0.06 0.04 0.47 -0.75 4.13 3.95 2pmyA1 VAL 50 HB 0.29 0.09 0.14 -0.04 2.12 2.61 2pmyA1 VAL 50 HG13 0.27 -0.02 -0.09 -0.04 0.97 1.09 2pmyA1 VAL 50 HG23 0.10 0.01 0.02 -0.04 0.95 1.04 2pmyA1 PHE 51 H 0.17 0.61 -0.07 -0.55 8.34 8.50 2pmyA1 PHE 51 HA -0.55 -0.00 0.39 -0.75 4.62 3.70 2pmyA1 PHE 51 HB2 -0.49 0.05 0.04 -0.04 3.15 2.71 2pmyA1 PHE 51 HB3 -0.14 0.04 0.11 -0.04 3.06 3.03 2pmyA1 PHE 51 HD2 -0.71 0.06 -0.19 -0.04 7.28 6.41 2pmyA1 PHE 51 HE2 -0.10 0.07 -0.21 -0.04 7.38 7.10 2pmyA1 PHE 51 HZ -0.05 -0.03 -0.48 -0.04 7.32 6.71 2pmyA1 GLN 52 H 0.11 0.78 -0.03 -0.55 8.47 8.78 2pmyA1 GLN 52 HA 0.00 -0.05 0.41 -0.75 4.36 3.97 2pmyA1 GLN 52 HB2 0.05 0.18 0.13 -0.04 2.15 2.46 2pmyA1 GLN 52 HB3 0.02 0.01 -0.05 -0.04 2.02 1.96 2pmyA1 GLN 52 HG2 0.08 -0.03 0.04 -0.04 2.40 2.45 2pmyA1 GLN 52 HG3 0.14 -0.06 0.04 -0.04 2.39 2.47 2pmyA1 ARG 53 H -0.04 0.33 -0.41 -0.55 8.46 7.78 2pmyA1 ARG 53 HA -0.05 0.04 0.41 -0.75 4.34 3.99 2pmyA1 ARG 53 HB2 -0.02 0.05 0.11 -0.04 1.90 2.00 2pmyA1 ARG 53 HB3 -0.03 0.15 0.16 -0.04 1.80 2.03 2pmyA1 ARG 53 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.55 2pmyA1 ARG 53 HG3 -0.05 -0.01 -0.19 -0.04 1.67 1.39 2pmyA1 ARG 53 HD2 -0.04 -0.01 -0.00 -0.04 3.22 3.12 2pmyA1 ARG 53 HD3 -0.03 0.01 0.04 -0.04 3.22 3.20 2pmyA1 LEU 54 H -0.18 0.42 -0.08 -0.55 8.37 7.98 2pmyA1 LEU 54 HA -0.11 0.09 0.49 -0.75 4.35 4.07 2pmyA1 LEU 54 HB2 -0.34 0.02 0.12 -0.04 1.64 1.39 2pmyA1 LEU 54 HB3 -0.06 -0.12 -0.02 -0.04 1.64 1.39 2pmyA1 LEU 54 HG -0.06 0.19 0.10 -0.04 1.64 1.83 2pmyA1 LEU 54 HD13 0.09 -0.04 -0.05 -0.04 0.93 0.89 2pmyA1 LEU 54 HD23 -0.08 -0.01 0.03 -0.04 0.89 0.80 2pmyA1 ASP 55 H -0.45 0.72 -0.13 -0.55 8.40 8.00 2pmyA1 ASP 55 HA -0.22 -0.08 0.48 -0.75 4.63 4.06 2pmyA1 ASP 55 HB2 -0.91 0.02 -0.01 -0.04 2.71 1.76 2pmyA1 ASP 55 HB3 -0.31 0.17 0.15 -0.04 2.70 2.67 2pmyA1 ALA 56 H -0.09 0.50 0.17 -0.55 8.40 8.43 2pmyA1 ALA 56 HA -0.06 0.18 0.28 -0.75 4.34 3.99 2pmyA1 ALA 56 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.45 2pmyA1 ASP 57 H -0.04 -0.02 -0.17 -0.55 8.40 7.63 2pmyA1 ASP 57 HA -0.02 0.26 0.60 -0.75 4.63 4.71 2pmyA1 ASP 57 HB2 -0.00 0.06 0.14 -0.04 2.71 2.87 2pmyA1 ASP 57 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.69 2pmyA1 ARG 58 H -0.03 0.45 -0.34 -0.55 8.46 7.98 2pmyA1 ARG 58 HA 0.01 0.00 0.30 -0.75 4.34 3.89 2pmyA1 ARG 58 HB2 0.01 0.11 -0.19 -0.04 1.90 1.79 2pmyA1 ARG 58 HB3 0.02 -0.06 0.18 -0.04 1.80 1.90 2pmyA1 ARG 58 HG2 -0.01 0.16 -0.10 -0.04 1.67 1.68 2pmyA1 ARG 58 HG3 0.00 -0.04 -0.02 -0.04 1.67 1.57 2pmyA1 ARG 58 HD2 0.02 -0.11 0.04 -0.04 3.22 3.13 2pmyA1 ARG 58 HD3 -0.01 -0.05 0.10 -0.04 3.22 3.22 2pmyA1 ASP 59 H 0.01 -0.02 -0.28 -0.55 8.40 7.56 2pmyA1 ASP 59 HA 0.03 0.27 0.79 -0.75 4.63 4.97 2pmyA1 ASP 59 HB2 0.03 0.03 0.11 -0.04 2.71 2.83 2pmyA1 ASP 59 HB3 0.02 0.09 -0.03 -0.04 2.70 2.74 2pmyA1 GLY 60 H 0.09 0.04 -0.15 -0.55 8.43 7.87 2pmyA1 GLY 60 HA2 0.26 0.02 0.23 -0.51 4.01 4.01 2pmyA1 GLY 60 HA3 0.10 0.18 0.53 -0.51 4.01 4.31 2pmyA1 ALA 61 H 0.10 0.15 -0.12 -0.55 8.40 7.99 2pmyA1 ALA 61 HA 0.23 0.26 0.47 -0.75 4.34 4.55 2pmyA1 ALA 61 HB3 0.09 0.01 -0.23 -0.04 1.41 1.24 2pmyA1 ILE 62 H 0.10 0.64 0.15 -0.55 8.25 8.59 2pmyA1 ILE 62 HA -0.03 0.06 0.74 -0.75 4.18 4.19 2pmyA1 ILE 62 HB 0.08 -0.06 0.18 -0.04 1.89 2.05 2pmyA1 ILE 62 HG12 -0.52 0.02 -0.21 -0.04 1.49 0.73 2pmyA1 ILE 62 HG13 -0.59 -0.05 -0.09 -0.04 1.21 0.44 2pmyA1 ILE 62 HG23 0.16 0.07 -0.13 -0.04 0.93 1.00 2pmyA1 ILE 62 HD13 -0.51 0.01 -0.02 -0.04 0.88 0.32 2pmyA1 THR 63 H 0.07 0.12 0.19 -0.55 8.28 8.11 2pmyA1 THR 63 HA 0.22 0.26 0.68 -0.75 4.39 4.79 2pmyA1 THR 63 HB 0.07 0.03 0.20 -0.04 4.32 4.58 2pmyA1 THR 63 HG23 0.06 0.05 0.03 -0.04 1.22 1.32 2pmyA1 PHE 64 H 0.03 0.30 0.20 -0.55 8.34 8.30 2pmyA1 PHE 64 HA -0.60 0.12 0.58 -0.75 4.62 3.97 2pmyA1 PHE 64 HB2 -1.00 0.11 0.12 -0.04 3.15 2.34 2pmyA1 PHE 64 HB3 -0.29 0.00 0.10 -0.04 3.06 2.83 2pmyA1 PHE 64 HD2 -0.72 0.01 -0.09 -0.04 7.28 6.44 2pmyA1 PHE 64 HE2 0.03 0.06 -0.24 -0.04 7.38 7.18 2pmyA1 PHE 64 HZ 0.03 0.05 -0.03 -0.04 7.32 7.33 2pmyA1 GLN 65 H 0.02 0.08 -0.10 -0.55 8.47 7.93 2pmyA1 GLN 65 HA -0.08 0.13 0.38 -0.75 4.36 4.03 2pmyA1 GLN 65 HB2 -0.00 -0.11 0.06 -0.04 2.15 2.06 2pmyA1 GLN 65 HB3 -0.02 0.09 -0.06 -0.04 2.02 1.99 2pmyA1 GLN 65 HG2 0.05 -0.07 0.06 -0.04 2.40 2.40 2pmyA1 GLN 65 HG3 0.02 0.05 0.02 -0.04 2.39 2.44 2pmyA1 GLN 65 HE21 0.05 0.05 -0.02 -0.04 6.97 7.01 2pmyA1 GLN 65 HE22 0.08 -0.03 -0.02 -0.04 7.69 7.68 2pmyA1 GLU 66 H -0.01 -0.02 -0.22 -0.55 8.60 7.80 2pmyA1 GLU 66 HA -0.05 0.09 0.54 -0.75 4.29 4.12 2pmyA1 GLU 66 HB2 0.02 -0.03 0.21 -0.04 2.09 2.25 2pmyA1 GLU 66 HB3 -0.04 0.38 0.19 -0.04 1.99 2.48 2pmyA1 GLU 66 HG2 -0.03 0.06 0.17 -0.04 2.34 2.49 2pmyA1 GLU 66 HG3 -0.01 -0.06 0.11 -0.04 2.34 2.34 2pmyA1 PHE 67 H 0.09 0.47 -0.12 -0.55 8.34 8.24 2pmyA1 PHE 67 HA -0.05 0.04 0.40 -0.75 4.62 4.25 2pmyA1 PHE 67 HB2 0.15 0.04 0.07 -0.04 3.15 3.37 2pmyA1 PHE 67 HB3 -0.39 0.05 0.15 -0.04 3.06 2.83 2pmyA1 PHE 67 HD2 -0.03 -0.01 -0.06 -0.04 7.28 7.14 2pmyA1 PHE 67 HE2 0.18 0.01 0.00 -0.04 7.38 7.53 2pmyA1 PHE 67 HZ 0.14 -0.00 -0.04 -0.04 7.32 7.38 2pmyA1 ALA 68 H -0.35 0.60 -0.20 -0.55 8.40 7.91 2pmyA1 ALA 68 HA -0.25 0.11 0.73 -0.75 4.34 4.17 2pmyA1 ALA 68 HB3 -0.42 0.00 0.08 -0.04 1.41 1.04 2pmyA1 ARG 69 H -0.13 0.38 -0.47 -0.55 8.46 7.69 2pmyA1 ARG 69 HA -0.07 0.02 0.50 -0.75 4.34 4.04 2pmyA1 ARG 69 HB2 -0.08 0.20 0.28 -0.04 1.90 2.27 2pmyA1 ARG 69 HB3 -0.08 -0.06 0.12 -0.04 1.80 1.75 2pmyA1 ARG 69 HG2 -0.05 -0.02 -0.10 -0.04 1.67 1.46 2pmyA1 ARG 69 HG3 -0.05 -0.05 0.06 -0.04 1.67 1.59 2pmyA1 ARG 69 HD2 -0.04 -0.04 0.04 -0.04 3.22 3.13 2pmyA1 ARG 69 HD3 -0.05 -0.06 0.12 -0.04 3.22 3.20 2pmyA1 GLY 70 H -0.08 0.21 -0.20 -0.55 8.43 7.81 2pmyA1 GLY 70 HA2 -0.04 0.09 0.32 -0.51 4.01 3.87 2pmyA1 GLY 70 HA3 -0.04 0.06 0.25 -0.51 4.01 3.77 2pmyA1 PHE 71 H 0.08 0.11 -0.17 -0.55 8.34 7.80 2pmyA1 PHE 71 HA -0.04 0.09 0.53 -0.75 4.62 4.45 2pmyA1 PHE 71 HB2 -0.06 -0.01 0.07 -0.04 3.15 3.11 2pmyA1 PHE 71 HB3 -0.08 0.04 0.15 -0.04 3.06 3.13 2pmyA1 PHE 71 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.20 2pmyA1 PHE 71 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.31 2pmyA1 PHE 71 HZ 0.02 0.03 0.04 -0.04 7.32 7.38 2pmyA1 LEU 72 H 0.01 0.69 -0.01 -0.55 8.37 8.51 2pmyA1 LEU 72 HA -0.27 -0.00 0.33 -0.75 4.35 3.66 2pmyA1 LEU 72 HB2 -0.05 0.07 0.11 -0.04 1.64 1.73 2pmyA1 LEU 72 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.56 2pmyA1 LEU 72 HG 0.10 0.09 0.06 -0.04 1.64 1.85 2pmyA1 LEU 72 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.78 2pmyA1 LEU 72 HD23 0.13 -0.02 -0.03 -0.04 0.89 0.94 2pmyA1 GLY 73 H -0.08 0.63 -0.07 -0.55 8.43 8.35 2pmyA1 GLY 73 HA2 -0.07 -0.00 0.45 -0.51 4.01 3.88 2pmyA1 GLY 73 HA3 -0.06 0.04 0.31 -0.51 4.01 3.78 2pmyA1 SER 74 H -0.16 0.28 -0.60 -0.55 8.46 7.44 2pmyA1 SER 74 HA -0.08 0.06 0.55 -0.75 4.49 4.27 2pmyA1 SER 74 HB2 -0.06 -0.11 0.13 -0.04 3.95 3.87 2pmyA1 SER 74 HB3 -0.06 0.15 0.14 -0.04 3.93 4.12 2pmyA1 LEU 75 H -0.20 0.35 -0.39 -0.55 8.37 7.58 2pmyA1 LEU 75 HA -0.16 0.08 0.29 -0.75 4.35 3.80 2pmyA1 LEU 75 HB2 -0.17 0.15 0.12 -0.04 1.64 1.71 2pmyA1 LEU 75 HB3 -0.13 -0.07 0.07 -0.04 1.64 1.47 2pmyA1 LEU 75 HG -0.62 0.23 0.03 -0.04 1.64 1.24 2pmyA1 LEU 75 HD13 -0.20 -0.02 0.01 -0.04 0.93 0.68 2pmyA1 LEU 75 HD23 -0.32 -0.03 -0.04 -0.04 0.89 0.46