============================================================================= 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. PHE 2 1.000 21.348 -19.195 -27.457 -99.200 -91.000 HIS 6 0.900 13.659 -5.243 -21.831 -99.200 -91.000 TRP 26 1.040 16.608 -9.445 -12.722 -99.200 -91.000 TRP6 26 1.020 15.515 -7.542 -13.612 -99.200 -91.000 HIS 39 0.900 24.809 2.140 -24.213 -99.200 -91.000 TYR 44 0.840 18.926 -10.001 -8.968 -99.200 -91.000 HIS 49 0.900 19.226 -5.328 -11.071 -99.200 -91.000 TYR 53 0.840 32.224 3.250 -19.367 -99.200 -91.000 HIS 61 0.900 35.895 -11.240 -21.938 -99.200 -91.000 PHE 66 1.000 33.153 -8.272 -17.506 -99.200 -91.000 TYR 72 0.840 35.580 -14.246 1.080 -99.200 -91.000 HIS 75 0.900 40.490 -13.762 5.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a1pD1 VAL 9 HA -0.16 -0.06 0.19 -0.75 4.13 3.35 3a1pD1 VAL 9 HB -0.02 -0.07 -0.11 -0.04 2.12 1.88 3a1pD1 VAL 9 HG13 -0.05 0.02 0.01 -0.04 0.97 0.91 3a1pD1 VAL 9 HG23 -0.04 -0.02 0.02 -0.04 0.95 0.87 3a1pD1 PHE 10 H -0.01 0.16 0.02 -0.55 8.34 7.96 3a1pD1 PHE 10 HA 0.02 0.19 0.75 -0.75 4.62 4.83 3a1pD1 PHE 10 HB2 0.02 0.00 0.16 -0.04 3.15 3.29 3a1pD1 PHE 10 HB3 0.02 -0.06 0.03 -0.04 3.06 3.01 3a1pD1 PHE 10 HD2 0.02 0.01 -0.01 -0.04 7.28 7.25 3a1pD1 PHE 10 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 3a1pD1 PHE 10 HZ 0.01 0.00 -0.03 -0.04 7.32 7.27 3a1pD1 VAL 11 H 0.10 0.41 0.01 -0.55 8.24 8.21 3a1pD1 VAL 11 HA 0.09 -0.04 0.77 -0.75 4.13 4.20 3a1pD1 VAL 11 HB 0.05 0.02 0.13 -0.04 2.12 2.28 3a1pD1 VAL 11 HG13 0.04 0.05 -0.04 -0.04 0.97 0.97 3a1pD1 VAL 11 HG23 0.03 0.04 -0.09 -0.04 0.95 0.89 3a1pD1 ASP 12 H 0.10 0.12 0.19 -0.55 8.40 8.26 3a1pD1 ASP 12 HA 0.08 0.06 0.35 -0.75 4.63 4.37 3a1pD1 ASP 12 HB2 0.10 0.07 0.21 -0.04 2.71 3.05 3a1pD1 ASP 12 HB3 0.10 -0.02 0.13 -0.04 2.70 2.87 3a1pD1 ASP 13 H 0.07 0.14 0.23 -0.55 8.40 8.30 3a1pD1 ASP 13 HA 0.04 0.21 0.64 -0.75 4.63 4.77 3a1pD1 ASP 13 HB2 0.05 0.07 0.14 -0.04 2.71 2.94 3a1pD1 ASP 13 HB3 0.06 -0.01 0.08 -0.04 2.70 2.79 3a1pD1 HIS 14 H 0.16 0.06 0.04 -0.55 8.41 8.12 3a1pD1 HIS 14 HA 0.02 0.17 0.47 -0.75 4.63 4.53 3a1pD1 HIS 14 HB2 0.03 0.04 0.11 -0.04 3.26 3.39 3a1pD1 HIS 14 HB3 0.05 -0.07 0.08 -0.04 3.20 3.22 3a1pD1 HIS 14 HD2 0.02 0.02 0.03 -0.04 6.97 6.99 3a1pD1 HIS 14 HE1 0.07 0.05 -0.01 -0.04 7.75 7.81 3a1pD1 LEU 15 H 0.12 -0.01 -0.37 -0.55 8.37 7.56 3a1pD1 LEU 15 HA 0.02 0.16 0.46 -0.75 4.35 4.24 3a1pD1 LEU 15 HB2 0.11 -0.03 0.02 -0.04 1.64 1.70 3a1pD1 LEU 15 HB3 0.07 0.01 0.03 -0.04 1.64 1.71 3a1pD1 LEU 15 HG -0.00 0.04 -0.33 -0.04 1.64 1.31 3a1pD1 LEU 15 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 3a1pD1 LEU 15 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.82 3a1pD1 LEU 16 H 0.02 0.38 -0.14 -0.55 8.37 8.08 3a1pD1 LEU 16 HA -0.03 0.02 0.30 -0.75 4.35 3.88 3a1pD1 LEU 16 HB2 0.01 0.10 0.09 -0.04 1.64 1.80 3a1pD1 LEU 16 HB3 0.01 0.04 0.14 -0.04 1.64 1.78 3a1pD1 LEU 16 HG -0.01 -0.00 -0.18 -0.04 1.64 1.41 3a1pD1 LEU 16 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 3a1pD1 LEU 16 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3a1pD1 GLU 17 H -0.05 0.46 -0.38 -0.55 8.60 8.09 3a1pD1 GLU 17 HA -0.04 0.03 0.40 -0.75 4.29 3.93 3a1pD1 GLU 17 HB2 -0.05 0.18 0.16 -0.04 2.09 2.35 3a1pD1 GLU 17 HB3 -0.13 0.06 0.04 -0.04 1.99 1.92 3a1pD1 GLU 17 HG2 -0.04 -0.02 0.00 -0.04 2.34 2.24 3a1pD1 GLU 17 HG3 -0.05 -0.01 -0.03 -0.04 2.34 2.21 3a1pD1 LYS 18 H -0.14 0.31 -0.34 -0.55 8.42 7.70 3a1pD1 LYS 18 HA -0.10 0.03 0.43 -0.75 4.32 3.92 3a1pD1 LYS 18 HB2 -0.20 0.04 0.15 -0.04 1.87 1.82 3a1pD1 LYS 18 HB3 -0.12 0.12 0.17 -0.04 1.79 1.92 3a1pD1 LYS 18 HG2 -0.06 -0.02 -0.01 -0.04 1.46 1.32 3a1pD1 LYS 18 HG3 -0.10 0.01 -0.22 -0.04 1.46 1.11 3a1pD1 LYS 18 HD2 -0.06 -0.04 0.08 -0.04 1.69 1.62 3a1pD1 LYS 18 HD3 -0.08 -0.01 0.03 -0.04 1.68 1.58 3a1pD1 LYS 18 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 3a1pD1 LYS 18 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.88 3a1pD1 VAL 19 H -0.13 0.45 -0.11 -0.55 8.24 7.90 3a1pD1 VAL 19 HA -0.39 0.07 0.39 -0.75 4.13 3.45 3a1pD1 VAL 19 HB -0.12 0.02 0.02 -0.04 2.12 2.01 3a1pD1 VAL 19 HG13 -0.27 -0.03 -0.29 -0.04 0.97 0.34 3a1pD1 VAL 19 HG23 -0.26 0.02 -0.07 -0.04 0.95 0.60 3a1pD1 LEU 20 H -0.06 0.53 -0.19 -0.55 8.37 8.09 3a1pD1 LEU 20 HA -0.01 0.03 0.37 -0.75 4.35 3.99 3a1pD1 LEU 20 HB2 -0.03 0.11 0.14 -0.04 1.64 1.82 3a1pD1 LEU 20 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.55 3a1pD1 LEU 20 HG -0.03 0.25 0.10 -0.04 1.64 1.92 3a1pD1 LEU 20 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 3a1pD1 LEU 20 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 3a1pD1 GLU 21 H -0.04 0.52 -0.17 -0.55 8.60 8.36 3a1pD1 GLU 21 HA -0.01 -0.01 0.39 -0.75 4.29 3.91 3a1pD1 GLU 21 HB2 -0.03 0.03 0.14 -0.04 2.09 2.18 3a1pD1 GLU 21 HB3 -0.04 0.15 0.19 -0.04 1.99 2.25 3a1pD1 GLU 21 HG2 -0.01 -0.04 -0.04 -0.04 2.34 2.21 3a1pD1 GLU 21 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.25 3a1pD1 LEU 22 H -0.03 0.56 -0.18 -0.55 8.37 8.17 3a1pD1 LEU 22 HA 0.04 -0.06 0.35 -0.75 4.35 3.93 3a1pD1 LEU 22 HB2 0.07 0.11 0.19 -0.04 1.64 1.96 3a1pD1 LEU 22 HB3 0.21 0.28 0.03 -0.04 1.64 2.12 3a1pD1 LEU 22 HG -0.04 0.25 0.06 -0.04 1.64 1.87 3a1pD1 LEU 22 HD13 -0.05 -0.05 -0.05 -0.04 0.93 0.75 3a1pD1 LEU 22 HD23 0.03 -0.04 -0.19 -0.04 0.89 0.65 3a1pD1 ASN 23 H 0.06 0.73 -0.01 -0.55 8.53 8.76 3a1pD1 ASN 23 HA 0.07 0.03 0.42 -0.75 4.76 4.52 3a1pD1 ASN 23 HB2 0.04 0.02 0.13 -0.04 2.88 3.02 3a1pD1 ASN 23 HB3 0.04 -0.07 0.06 -0.04 2.79 2.78 3a1pD1 ASN 23 HD21 0.12 0.34 0.01 -0.04 7.03 7.45 3a1pD1 ASN 23 HD22 0.05 -0.15 -0.06 -0.04 7.74 7.54 3a1pD1 ALA 24 H 0.02 0.48 -0.44 -0.55 8.40 7.92 3a1pD1 ALA 24 HA 0.01 -0.01 0.46 -0.75 4.34 4.04 3a1pD1 ALA 24 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 3a1pD1 LYS 25 H 0.02 0.45 0.02 -0.55 8.42 8.35 3a1pD1 LYS 25 HA 0.01 0.04 0.49 -0.75 4.32 4.11 3a1pD1 LYS 25 HB2 0.02 0.01 0.05 -0.04 1.87 1.91 3a1pD1 LYS 25 HB3 0.01 -0.05 0.09 -0.04 1.79 1.79 3a1pD1 LYS 25 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 3a1pD1 LYS 25 HG3 0.01 0.14 0.07 -0.04 1.46 1.64 3a1pD1 LYS 25 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 3a1pD1 LYS 25 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.59 3a1pD1 LYS 25 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 3a1pD1 LYS 25 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 3a1pD1 GLY 26 H 0.02 0.23 -0.62 -0.55 8.43 7.51 3a1pD1 GLY 26 HA2 0.01 0.02 0.28 -0.51 4.01 3.82 3a1pD1 GLY 26 HA3 0.00 -0.02 0.42 -0.51 4.01 3.91 3a1pD1 GLU 27 H 0.03 0.48 -0.02 -0.55 8.60 8.55 3a1pD1 GLU 27 HA 0.01 0.18 0.91 -0.75 4.29 4.63 3a1pD1 GLU 27 HB2 0.03 -0.05 -0.06 -0.04 2.09 1.97 3a1pD1 GLU 27 HB3 0.02 -0.00 0.04 -0.04 1.99 2.01 3a1pD1 GLU 27 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 3a1pD1 GLU 27 HG3 0.01 0.23 -0.45 -0.04 2.34 2.08 3a1pD1 LYS 28 H 0.02 0.20 0.18 -0.55 8.42 8.27 3a1pD1 LYS 28 HA 0.10 0.18 0.85 -0.75 4.32 4.71 3a1pD1 LYS 28 HB2 0.02 -0.04 0.02 -0.04 1.87 1.84 3a1pD1 LYS 28 HB3 0.03 -0.04 0.03 -0.04 1.79 1.77 3a1pD1 LYS 28 HG2 -0.03 -0.04 -0.30 -0.04 1.46 1.05 3a1pD1 LYS 28 HG3 -0.02 0.01 -0.06 -0.04 1.46 1.35 3a1pD1 LYS 28 HD2 -0.26 -0.01 -0.05 -0.04 1.69 1.34 3a1pD1 LYS 28 HD3 -0.23 0.14 -0.20 -0.04 1.68 1.36 3a1pD1 LYS 28 HE2 -0.13 -0.03 -0.17 -0.04 2.99 2.61 3a1pD1 LYS 28 HE3 -0.12 0.02 -0.04 -0.04 2.99 2.80 3a1pD1 ARG 29 H 0.12 0.31 0.15 -0.55 8.46 8.48 3a1pD1 ARG 29 HA 0.03 0.04 0.57 -0.75 4.34 4.23 3a1pD1 ARG 29 HB2 0.03 0.09 -0.35 -0.04 1.90 1.64 3a1pD1 ARG 29 HB3 0.03 -0.01 -0.10 -0.04 1.80 1.67 3a1pD1 ARG 29 HG2 0.01 0.16 0.01 -0.04 1.67 1.81 3a1pD1 ARG 29 HG3 0.01 -0.03 0.10 -0.04 1.67 1.72 3a1pD1 ARG 29 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.12 3a1pD1 ARG 29 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 3a1pD1 LEU 30 H 0.02 0.09 0.15 -0.55 8.37 8.08 3a1pD1 LEU 30 HA 0.02 0.21 0.56 -0.75 4.35 4.39 3a1pD1 LEU 30 HB2 0.01 0.00 0.13 -0.04 1.64 1.74 3a1pD1 LEU 30 HB3 -0.01 -0.03 0.08 -0.04 1.64 1.64 3a1pD1 LEU 30 HG -0.03 -0.04 -0.13 -0.04 1.64 1.40 3a1pD1 LEU 30 HD13 0.01 0.03 -0.07 -0.04 0.93 0.87 3a1pD1 LEU 30 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.76 3a1pD1 ILE 31 H -0.01 0.44 0.40 -0.55 8.25 8.53 3a1pD1 ILE 31 HA -0.03 0.16 0.95 -0.75 4.18 4.51 3a1pD1 ILE 31 HB -0.03 -0.08 0.13 -0.04 1.89 1.86 3a1pD1 ILE 31 HG12 -0.04 0.03 -0.20 -0.04 1.49 1.24 3a1pD1 ILE 31 HG13 -0.01 0.24 -0.17 -0.04 1.21 1.23 3a1pD1 ILE 31 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.79 3a1pD1 ILE 31 HD13 -0.18 -0.02 -0.10 -0.04 0.88 0.53 3a1pD1 LYS 32 H -0.07 0.17 0.12 -0.55 8.42 8.08 3a1pD1 LYS 32 HA -0.24 0.28 0.80 -0.75 4.32 4.41 3a1pD1 LYS 32 HB2 -0.30 -0.02 0.05 -0.04 1.87 1.56 3a1pD1 LYS 32 HB3 -1.00 0.02 0.04 -0.04 1.79 0.81 3a1pD1 LYS 32 HG2 -0.29 0.02 -0.09 -0.04 1.46 1.06 3a1pD1 LYS 32 HG3 -0.15 -0.02 -0.03 -0.04 1.46 1.23 3a1pD1 LYS 32 HD2 -0.13 0.03 -0.03 -0.04 1.69 1.52 3a1pD1 LYS 32 HD3 -0.15 -0.01 -0.01 -0.04 1.68 1.47 3a1pD1 LYS 32 HE2 -0.85 -0.02 -0.04 -0.04 2.99 2.04 3a1pD1 LYS 32 HE3 -0.40 0.01 -0.03 -0.04 2.99 2.53 3a1pD1 THR 33 H -0.18 0.70 0.35 -0.55 8.28 8.60 3a1pD1 THR 33 HA 0.13 0.10 0.59 -0.75 4.39 4.46 3a1pD1 THR 33 HB 0.08 0.15 -0.27 -0.04 4.32 4.23 3a1pD1 THR 33 HG23 0.05 0.04 -0.30 -0.04 1.22 0.97 3a1pD1 TRP 34 H 0.55 0.12 0.19 -0.55 7.97 8.29 3a1pD1 TRP 34 HA 0.15 0.19 0.90 -0.75 4.62 5.11 3a1pD1 TRP 34 HB2 0.01 -0.00 0.06 -0.04 3.23 3.26 3a1pD1 TRP 34 HB3 0.03 0.04 0.15 -0.04 3.23 3.42 3a1pD1 TRP 34 HD1 -0.52 0.01 -0.01 -0.04 7.22 6.65 3a1pD1 TRP 34 HE1 -0.89 0.04 -0.08 -0.04 10.20 9.23 3a1pD1 TRP 34 HE3 0.01 -0.10 -0.01 -0.04 7.59 7.45 3a1pD1 TRP 34 HZ2 -0.02 0.04 -0.08 -0.04 7.44 7.34 3a1pD1 TRP 34 HZ3 -0.04 0.07 -0.11 -0.04 7.13 7.01 3a1pD1 TRP 34 HH2 -0.06 0.04 -0.08 -0.04 7.19 7.06 3a1pD1 SER 35 H 0.23 0.03 0.02 -0.55 8.46 8.20 3a1pD1 SER 35 HA 0.15 0.16 0.61 -0.75 4.49 4.66 3a1pD1 SER 35 HB2 0.15 -0.00 0.17 -0.04 3.95 4.23 3a1pD1 SER 35 HB3 0.13 0.06 0.23 -0.04 3.93 4.31 3a1pD1 ARG 36 H 0.14 0.62 0.05 -0.55 8.46 8.72 3a1pD1 ARG 36 HA 0.09 0.06 0.28 -0.75 4.34 4.01 3a1pD1 ARG 36 HB2 0.08 -0.01 0.09 -0.04 1.90 2.02 3a1pD1 ARG 36 HB3 0.06 -0.04 0.09 -0.04 1.80 1.88 3a1pD1 ARG 36 HG2 0.08 0.13 0.03 -0.04 1.67 1.86 3a1pD1 ARG 36 HG3 0.14 0.08 0.08 -0.04 1.67 1.93 3a1pD1 ARG 36 HD2 0.06 0.09 0.04 -0.04 3.22 3.38 3a1pD1 ARG 36 HD3 0.09 -0.07 0.04 -0.04 3.22 3.23 3a1pD1 ARG 37 H 0.09 0.03 -0.27 -0.55 8.46 7.76 3a1pD1 ARG 37 HA 0.08 0.10 0.49 -0.75 4.34 4.25 3a1pD1 ARG 37 HB2 0.09 -0.05 0.05 -0.04 1.90 1.94 3a1pD1 ARG 37 HB3 0.10 0.04 0.06 -0.04 1.80 1.96 3a1pD1 ARG 37 HG2 0.07 -0.06 0.04 -0.04 1.67 1.67 3a1pD1 ARG 37 HG3 0.06 0.03 0.03 -0.04 1.67 1.74 3a1pD1 ARG 37 HD2 0.06 0.03 0.03 -0.04 3.22 3.30 3a1pD1 ARG 37 HD3 0.06 0.01 -0.02 -0.04 3.22 3.23 3a1pD1 SER 38 H 0.10 0.22 -0.25 -0.55 8.46 7.98 3a1pD1 SER 38 HA 0.11 0.24 0.49 -0.75 4.49 4.58 3a1pD1 SER 38 HB2 0.10 -0.15 0.26 -0.04 3.95 4.12 3a1pD1 SER 38 HB3 0.09 0.09 0.11 -0.04 3.93 4.17 3a1pD1 THR 39 H 0.08 0.05 -0.01 -0.55 8.28 7.85 3a1pD1 THR 39 HA 0.08 0.22 0.53 -0.75 4.39 4.46 3a1pD1 THR 39 HB 0.03 -0.10 -0.10 -0.04 4.32 4.11 3a1pD1 THR 39 HG23 0.02 0.05 -0.22 -0.04 1.22 1.03 3a1pD1 ILE 40 H 0.09 0.48 0.05 -0.55 8.25 8.32 3a1pD1 ILE 40 HA 0.03 0.04 0.64 -0.75 4.18 4.14 3a1pD1 ILE 40 HB 0.09 0.11 0.14 -0.04 1.89 2.18 3a1pD1 ILE 40 HG12 0.04 -0.08 -0.17 -0.04 1.49 1.24 3a1pD1 ILE 40 HG13 0.13 0.15 -0.11 -0.04 1.21 1.34 3a1pD1 ILE 40 HG23 -0.02 -0.03 -0.34 -0.04 0.93 0.50 3a1pD1 ILE 40 HD13 0.02 0.00 -0.18 -0.04 0.88 0.68 3a1pD1 VAL 41 H 0.02 0.13 0.14 -0.55 8.24 7.98 3a1pD1 VAL 41 HA 0.01 0.23 0.70 -0.75 4.13 4.32 3a1pD1 VAL 41 HB 0.01 -0.01 0.10 -0.04 2.12 2.17 3a1pD1 VAL 41 HG13 0.01 0.04 -0.07 -0.04 0.97 0.90 3a1pD1 VAL 41 HG23 0.01 -0.03 0.01 -0.04 0.95 0.90 3a1pD1 PRO 42 HA -0.00 0.09 0.39 -0.51 4.44 4.41 3a1pD1 PRO 42 HB2 0.00 0.03 0.04 -0.04 2.28 2.31 3a1pD1 PRO 42 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 3a1pD1 PRO 42 HG2 0.00 0.07 0.08 -0.04 2.03 2.14 3a1pD1 PRO 42 HG3 0.01 0.08 0.07 -0.04 2.03 2.14 3a1pD1 PRO 42 HD2 0.00 0.10 0.19 -0.04 3.68 3.93 3a1pD1 PRO 42 HD3 0.01 0.18 0.22 -0.04 3.65 4.01 3a1pD1 GLU 43 H 0.01 0.08 -0.24 -0.55 8.60 7.89 3a1pD1 GLU 43 HA 0.02 0.15 0.36 -0.75 4.29 4.07 3a1pD1 GLU 43 HB2 0.01 -0.06 -0.05 -0.04 2.09 1.95 3a1pD1 GLU 43 HB3 0.02 0.06 -0.04 -0.04 1.99 1.99 3a1pD1 GLU 43 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 3a1pD1 GLU 43 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 3a1pD1 MET 44 H 0.01 0.22 -0.44 -0.55 8.47 7.71 3a1pD1 MET 44 HA 0.11 0.10 0.42 -0.75 4.52 4.39 3a1pD1 MET 44 HB2 -0.01 0.15 -0.04 -0.04 2.15 2.20 3a1pD1 MET 44 HB3 -0.01 -0.04 0.03 -0.04 2.03 1.96 3a1pD1 MET 44 HG2 -0.05 0.00 -0.08 -0.04 2.63 2.46 3a1pD1 MET 44 HG3 -0.01 -0.09 -0.05 -0.04 2.56 2.37 3a1pD1 MET 44 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.98 3a1pD1 VAL 45 H 0.00 0.42 -0.51 -0.55 8.24 7.60 3a1pD1 VAL 45 HA -0.12 -0.05 0.26 -0.75 4.13 3.47 3a1pD1 VAL 45 HB -0.04 0.14 0.08 -0.04 2.12 2.25 3a1pD1 VAL 45 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.67 3a1pD1 VAL 45 HG23 -0.04 -0.03 -0.14 -0.04 0.95 0.70 3a1pD1 GLY 46 H -0.36 0.47 0.25 -0.55 8.43 8.24 3a1pD1 GLY 46 HA2 -0.33 -0.02 0.35 -0.51 4.01 3.51 3a1pD1 GLY 46 HA3 -0.21 0.16 0.72 -0.51 4.01 4.16 3a1pD1 HIS 47 H -0.17 0.36 -0.08 -0.55 8.41 7.97 3a1pD1 HIS 47 HA -0.07 0.14 0.76 -0.75 4.63 4.71 3a1pD1 HIS 47 HB2 -0.10 0.17 0.07 -0.04 3.26 3.35 3a1pD1 HIS 47 HB3 -0.06 -0.06 -0.03 -0.04 3.20 3.00 3a1pD1 HIS 47 HD2 -0.06 0.04 -0.12 -0.04 6.97 6.79 3a1pD1 HIS 47 HE1 -0.02 0.10 0.01 -0.04 7.75 7.80 3a1pD1 THR 48 H 0.11 0.21 0.10 -0.55 8.28 8.14 3a1pD1 THR 48 HA 0.03 0.36 0.96 -0.75 4.39 4.98 3a1pD1 THR 48 HB 0.07 -0.08 0.12 -0.04 4.32 4.39 3a1pD1 THR 48 HG23 0.07 -0.01 -0.21 -0.04 1.22 1.02 3a1pD1 ILE 49 H -0.01 0.59 0.22 -0.55 8.25 8.50 3a1pD1 ILE 49 HA -0.01 0.16 1.03 -0.75 4.18 4.61 3a1pD1 ILE 49 HB -0.01 0.03 0.11 -0.04 1.89 1.98 3a1pD1 ILE 49 HG12 -0.03 0.02 -0.12 -0.04 1.49 1.32 3a1pD1 ILE 49 HG13 -0.01 -0.04 -0.27 -0.04 1.21 0.85 3a1pD1 ILE 49 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.62 3a1pD1 ILE 49 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 3a1pD1 ALA 50 H -0.03 0.54 0.16 -0.55 8.40 8.52 3a1pD1 ALA 50 HA 0.03 0.19 0.31 -0.75 4.34 4.11 3a1pD1 ALA 50 HB3 -0.03 -0.02 -0.12 -0.04 1.41 1.20 3a1pD1 VAL 51 H 0.04 0.72 0.11 -0.55 8.24 8.56 3a1pD1 VAL 51 HA 0.04 0.11 0.78 -0.75 4.13 4.31 3a1pD1 VAL 51 HB 0.05 0.11 0.01 -0.04 2.12 2.25 3a1pD1 VAL 51 HG13 0.06 0.00 -0.31 -0.04 0.97 0.67 3a1pD1 VAL 51 HG23 0.06 0.03 -0.20 -0.04 0.95 0.80 3a1pD1 TYR 52 H -0.08 0.53 0.35 -0.55 8.29 8.54 3a1pD1 TYR 52 HA -0.57 0.13 0.33 -0.75 4.56 3.70 3a1pD1 TYR 52 HB2 -1.17 0.08 0.10 -0.04 3.06 2.03 3a1pD1 TYR 52 HB3 -0.21 -0.04 0.19 -0.04 2.98 2.88 3a1pD1 TYR 52 HD2 -0.46 0.03 -0.19 -0.04 7.15 6.48 3a1pD1 TYR 52 HE2 0.05 0.12 -0.26 -0.04 6.85 6.73 3a1pD1 ASN 53 H -0.56 0.26 0.35 -0.55 8.53 8.03 3a1pD1 ASN 53 HA -0.13 0.23 0.88 -0.75 4.76 4.98 3a1pD1 ASN 53 HB2 -0.10 0.10 -0.11 -0.04 2.88 2.74 3a1pD1 ASN 53 HB3 -0.12 0.07 -0.05 -0.04 2.79 2.66 3a1pD1 ASN 53 HD21 -0.09 -0.12 -0.05 -0.04 7.03 6.73 3a1pD1 ASN 53 HD22 -0.07 0.55 0.10 -0.04 7.74 8.28 3a1pD1 GLY 54 H -1.30 0.02 -0.09 -0.55 8.43 6.51 3a1pD1 GLY 54 HA2 -0.17 0.01 0.31 -0.51 4.01 3.65 3a1pD1 GLY 54 HA3 -0.18 0.26 0.84 -0.51 4.01 4.42 3a1pD1 LYS 55 H -0.62 -0.11 -0.06 -0.55 8.42 7.08 3a1pD1 LYS 55 HA -0.05 0.21 0.87 -0.75 4.32 4.59 3a1pD1 LYS 55 HB2 -0.10 0.05 -0.19 -0.04 1.87 1.59 3a1pD1 LYS 55 HB3 -0.12 0.03 -0.04 -0.04 1.79 1.62 3a1pD1 LYS 55 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 3a1pD1 LYS 55 HG3 0.00 0.01 0.10 -0.04 1.46 1.53 3a1pD1 LYS 55 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.60 3a1pD1 LYS 55 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 3a1pD1 LYS 55 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 3a1pD1 LYS 55 HE3 -0.03 0.03 -0.06 -0.04 2.99 2.89 3a1pD1 GLN 56 H -0.46 -0.01 0.22 -0.55 8.47 7.68 3a1pD1 GLN 56 HA 0.08 0.12 0.46 -0.75 4.36 4.27 3a1pD1 GLN 56 HB2 0.03 -0.00 0.05 -0.04 2.15 2.19 3a1pD1 GLN 56 HB3 0.01 0.17 -0.18 -0.04 2.02 1.98 3a1pD1 GLN 56 HG2 -0.08 -0.09 -0.17 -0.04 2.40 2.02 3a1pD1 GLN 56 HG3 -0.05 0.04 -0.37 -0.04 2.39 1.96 3a1pD1 GLN 56 HE21 -0.00 0.01 -0.08 -0.04 6.97 6.86 3a1pD1 GLN 56 HE22 -0.02 0.03 -0.13 -0.04 7.69 7.52 3a1pD1 HIS 57 H 0.15 0.18 0.03 -0.55 8.41 8.22 3a1pD1 HIS 57 HA -0.05 0.22 0.33 -0.75 4.63 4.38 3a1pD1 HIS 57 HB2 -0.06 -0.00 0.06 -0.04 3.26 3.21 3a1pD1 HIS 57 HB3 -0.10 -0.02 -0.35 -0.04 3.20 2.68 3a1pD1 HIS 57 HD2 -0.43 0.28 0.05 -0.04 6.97 6.82 3a1pD1 HIS 57 HE1 -0.34 0.03 -0.10 -0.04 7.75 7.29 3a1pD1 VAL 58 H -0.03 0.62 0.18 -0.55 8.24 8.46 3a1pD1 VAL 58 HA 0.02 0.08 0.50 -0.75 4.13 3.97 3a1pD1 VAL 58 HB 0.02 0.00 0.21 -0.04 2.12 2.31 3a1pD1 VAL 58 HG13 0.03 0.04 -0.01 -0.04 0.97 0.99 3a1pD1 VAL 58 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.87 3a1pD1 PRO 59 HA 0.03 0.02 0.29 -0.51 4.44 4.27 3a1pD1 PRO 59 HB2 0.04 -0.00 -0.13 -0.04 2.28 2.14 3a1pD1 PRO 59 HB3 0.03 -0.02 -0.01 -0.04 2.02 1.97 3a1pD1 PRO 59 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 3a1pD1 PRO 59 HG3 0.02 0.01 0.05 -0.04 2.03 2.07 3a1pD1 PRO 59 HD2 0.03 0.06 0.25 -0.04 3.68 3.97 3a1pD1 PRO 59 HD3 0.03 0.24 0.27 -0.04 3.65 4.15 3a1pD1 VAL 60 H 0.02 0.24 0.08 -0.55 8.24 8.03 3a1pD1 VAL 60 HA 0.04 0.19 0.86 -0.75 4.13 4.45 3a1pD1 VAL 60 HB -0.04 -0.10 0.09 -0.04 2.12 2.03 3a1pD1 VAL 60 HG13 -0.16 0.01 -0.12 -0.04 0.97 0.66 3a1pD1 VAL 60 HG23 0.08 0.08 -0.19 -0.04 0.95 0.89 3a1pD1 TYR 61 H 0.10 0.20 0.07 -0.55 8.29 8.12 3a1pD1 TYR 61 HA -0.03 0.21 0.80 -0.75 4.56 4.78 3a1pD1 TYR 61 HB2 -0.03 -0.03 0.02 -0.04 3.06 2.98 3a1pD1 TYR 61 HB3 -0.04 -0.02 0.14 -0.04 2.98 3.02 3a1pD1 TYR 61 HD2 -0.04 -0.06 -0.17 -0.04 7.15 6.84 3a1pD1 TYR 61 HE2 -0.04 0.01 -0.08 -0.04 6.85 6.70 3a1pD1 ILE 62 H -0.36 0.68 0.27 -0.55 8.25 8.29 3a1pD1 ILE 62 HA -0.27 0.02 0.37 -0.75 4.18 3.55 3a1pD1 ILE 62 HB -0.22 -0.04 0.23 -0.04 1.89 1.82 3a1pD1 ILE 62 HG12 -0.13 0.13 0.06 -0.04 1.49 1.51 3a1pD1 ILE 62 HG13 -0.08 -0.00 -0.05 -0.04 1.21 1.04 3a1pD1 ILE 62 HG23 -0.13 -0.04 -0.38 -0.04 0.93 0.34 3a1pD1 ILE 62 HD13 -0.16 -0.02 -0.13 -0.04 0.88 0.53 3a1pD1 THR 63 H -0.20 0.19 0.22 -0.55 8.28 7.94 3a1pD1 THR 63 HA -0.09 0.22 0.88 -0.75 4.39 4.65 3a1pD1 THR 63 HB -0.01 -0.07 0.13 -0.04 4.32 4.33 3a1pD1 THR 63 HG23 0.09 0.09 -0.13 -0.04 1.22 1.23 3a1pD1 GLU 64 H -0.02 0.24 0.15 -0.55 8.60 8.42 3a1pD1 GLU 64 HA -0.01 0.08 0.40 -0.75 4.29 4.00 3a1pD1 GLU 64 HB2 0.00 0.00 0.12 -0.04 2.09 2.18 3a1pD1 GLU 64 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 3a1pD1 GLU 64 HG2 -0.00 0.02 0.06 -0.04 2.34 2.37 3a1pD1 GLU 64 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.32 3a1pD1 ASN 65 H -0.01 0.04 -0.36 -0.55 8.53 7.65 3a1pD1 ASN 65 HA 0.04 0.11 0.39 -0.75 4.76 4.54 3a1pD1 ASN 65 HB2 -0.02 0.02 -0.05 -0.04 2.88 2.79 3a1pD1 ASN 65 HB3 0.01 0.04 0.07 -0.04 2.79 2.87 3a1pD1 ASN 65 HD21 0.01 0.01 0.00 -0.04 7.03 7.02 3a1pD1 ASN 65 HD22 0.01 0.04 0.00 -0.04 7.74 7.75 3a1pD1 MET 66 H -0.06 0.39 -0.41 -0.55 8.47 7.85 3a1pD1 MET 66 HA -0.04 0.15 0.64 -0.75 4.52 4.52 3a1pD1 MET 66 HB2 -0.21 0.08 0.06 -0.04 2.15 2.04 3a1pD1 MET 66 HB3 -0.35 -0.00 -0.00 -0.04 2.03 1.63 3a1pD1 MET 66 HG2 -0.66 0.06 -0.08 -0.04 2.63 1.91 3a1pD1 MET 66 HG3 -0.25 -0.12 -0.07 -0.04 2.56 2.09 3a1pD1 MET 66 HE3 -0.22 0.01 -0.00 -0.04 2.10 1.84 3a1pD1 VAL 67 H 0.04 0.18 -0.22 -0.55 8.24 7.69 3a1pD1 VAL 67 HA 0.05 0.07 0.28 -0.75 4.13 3.78 3a1pD1 VAL 67 HB 0.05 0.09 0.12 -0.04 2.12 2.34 3a1pD1 VAL 67 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 3a1pD1 VAL 67 HG23 0.00 -0.04 -0.05 -0.04 0.95 0.83 3a1pD1 GLY 68 H 0.07 0.46 0.33 -0.55 8.43 8.75 3a1pD1 GLY 68 HA2 0.00 -0.08 0.38 -0.51 4.01 3.81 3a1pD1 GLY 68 HA3 -0.02 0.17 0.83 -0.51 4.01 4.48 3a1pD1 HIS 69 H 0.36 0.61 -0.21 -0.55 8.41 8.63 3a1pD1 HIS 69 HA 0.07 0.04 0.61 -0.75 4.63 4.59 3a1pD1 HIS 69 HB2 0.41 0.08 0.08 -0.04 3.26 3.79 3a1pD1 HIS 69 HB3 0.13 -0.05 0.10 -0.04 3.20 3.33 3a1pD1 HIS 69 HD2 0.01 -0.06 0.02 -0.04 6.97 6.90 3a1pD1 HIS 69 HE1 0.07 0.07 0.03 -0.04 7.75 7.87 3a1pD1 LYS 70 H 0.12 0.06 0.17 -0.55 8.42 8.22 3a1pD1 LYS 70 HA 0.12 0.23 0.55 -0.75 4.32 4.47 3a1pD1 LYS 70 HB2 0.05 -0.13 0.09 -0.04 1.87 1.84 3a1pD1 LYS 70 HB3 0.08 0.13 0.13 -0.04 1.79 2.09 3a1pD1 LYS 70 HG2 0.04 -0.03 0.09 -0.04 1.46 1.52 3a1pD1 LYS 70 HG3 0.04 -0.04 0.06 -0.04 1.46 1.48 3a1pD1 LYS 70 HD2 0.08 0.41 -0.06 -0.04 1.69 2.07 3a1pD1 LYS 70 HD3 0.06 -0.05 -0.15 -0.04 1.68 1.50 3a1pD1 LYS 70 HE2 0.05 -0.07 0.01 -0.04 2.99 2.94 3a1pD1 LYS 70 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 3a1pD1 LEU 71 H 0.13 0.52 0.15 -0.55 8.37 8.62 3a1pD1 LEU 71 HA 0.29 0.09 0.37 -0.75 4.35 4.34 3a1pD1 LEU 71 HB2 0.11 0.05 0.11 -0.04 1.64 1.87 3a1pD1 LEU 71 HB3 0.11 -0.04 -0.12 -0.04 1.64 1.56 3a1pD1 LEU 71 HG 0.10 0.10 -0.11 -0.04 1.64 1.69 3a1pD1 LEU 71 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 3a1pD1 LEU 71 HD23 0.06 -0.00 -0.10 -0.04 0.89 0.80 3a1pD1 GLY 72 H 0.09 0.52 0.07 -0.55 8.43 8.56 3a1pD1 GLY 72 HA2 0.04 0.10 0.32 -0.51 4.01 3.97 3a1pD1 GLY 72 HA3 0.03 0.02 0.26 -0.51 4.01 3.81 3a1pD1 GLU 73 H -0.03 0.19 -0.63 -0.55 8.60 7.58 3a1pD1 GLU 73 HA -0.19 -0.01 0.29 -0.75 4.29 3.62 3a1pD1 GLU 73 HB2 -0.69 0.22 -0.01 -0.04 2.09 1.57 3a1pD1 GLU 73 HB3 -0.52 -0.03 0.08 -0.04 1.99 1.48 3a1pD1 GLU 73 HG2 -0.09 -0.02 0.03 -0.04 2.34 2.21 3a1pD1 GLU 73 HG3 -0.04 -0.08 0.02 -0.04 2.34 2.20 3a1pD1 PHE 74 H 0.06 0.65 -0.51 -0.55 8.34 7.98 3a1pD1 PHE 74 HA -0.00 0.16 0.94 -0.75 4.62 4.96 3a1pD1 PHE 74 HB2 0.01 0.07 0.01 -0.04 3.15 3.19 3a1pD1 PHE 74 HB3 0.00 -0.05 0.12 -0.04 3.06 3.09 3a1pD1 PHE 74 HD2 -0.00 0.07 -0.01 -0.04 7.28 7.29 3a1pD1 PHE 74 HE2 -0.04 0.02 -0.12 -0.04 7.38 7.20 3a1pD1 PHE 74 HZ -0.33 0.01 -0.04 -0.04 7.32 6.91 3a1pD1 ALA 75 H 0.03 0.46 -0.19 -0.55 8.40 8.16 3a1pD1 ALA 75 HA 0.03 0.17 0.78 -0.75 4.34 4.56 3a1pD1 ALA 75 HB3 0.02 -0.02 0.00 -0.04 1.41 1.37 3a1pD1 PRO 76 HA -0.03 -0.02 0.30 -0.51 4.44 4.18 3a1pD1 PRO 76 HB2 -0.01 0.13 0.01 -0.04 2.28 2.37 3a1pD1 PRO 76 HB3 -0.02 -0.06 0.09 -0.04 2.02 1.99 3a1pD1 PRO 76 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 3a1pD1 PRO 76 HG3 -0.03 0.08 -0.03 -0.04 2.03 2.01 3a1pD1 PRO 76 HD2 0.01 0.08 0.03 -0.04 3.68 3.77 3a1pD1 PRO 76 HD3 0.02 0.22 -0.49 -0.04 3.65 3.36 3a1pD1 THR 77 H -0.03 0.07 0.21 -0.55 8.28 7.98 3a1pD1 THR 77 HA -0.05 0.22 0.67 -0.75 4.39 4.47 3a1pD1 THR 77 HB -0.03 -0.02 0.09 -0.04 4.32 4.32 3a1pD1 THR 77 HG23 -0.03 0.06 0.12 -0.04 1.22 1.32 3a1pD1 ARG 78 H -0.01 0.06 -0.04 -0.55 8.46 7.91 3a1pD1 ARG 78 HA 0.02 0.14 0.87 -0.75 4.34 4.61 3a1pD1 ARG 78 HB2 -0.00 0.04 0.13 -0.04 1.90 2.03 3a1pD1 ARG 78 HB3 0.08 -0.11 0.04 -0.04 1.80 1.77 3a1pD1 ARG 78 HG2 0.02 0.03 0.00 -0.04 1.67 1.68 3a1pD1 ARG 78 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.55 3a1pD1 ARG 78 HD2 -0.06 -0.00 0.00 -0.04 3.22 3.12 3a1pD1 ARG 78 HD3 -0.04 0.02 0.00 -0.04 3.22 3.15 3a1pD1 THR 79 H 0.04 0.19 0.10 -0.55 8.28 8.06 3a1pD1 THR 79 HA 0.03 0.21 0.60 -0.75 4.39 4.48 3a1pD1 THR 79 HB 0.00 -0.03 0.05 -0.04 4.32 4.31 3a1pD1 THR 79 HG23 -0.00 -0.01 0.07 -0.04 1.22 1.24 3a1pD1 TYR 80 H 0.17 -0.04 -0.54 -0.55 8.29 7.33 3a1pD1 TYR 80 HA -0.00 -0.01 0.31 -0.75 4.56 4.11 3a1pD1 TYR 80 HB2 0.00 -0.02 0.04 -0.04 3.06 3.04 3a1pD1 TYR 80 HB3 0.00 0.02 -0.02 -0.04 2.98 2.94 3a1pD1 TYR 80 HD2 0.02 -0.02 -0.23 -0.04 7.15 6.88 3a1pD1 TYR 80 HE2 0.09 -0.06 -0.13 -0.04 6.85 6.70 3a1pD1 ARG 81 H -0.39 0.09 0.16 -0.55 8.46 7.77 3a1pD1 ARG 81 HA -0.08 0.11 0.56 -0.75 4.34 4.17 3a1pD1 ARG 81 HB2 -0.24 -0.03 0.12 -0.04 1.90 1.70 3a1pD1 ARG 81 HB3 -0.12 0.00 0.07 -0.04 1.80 1.72 3a1pD1 ARG 81 HG2 -0.09 0.14 0.05 -0.04 1.67 1.73 3a1pD1 ARG 81 HG3 -0.17 -0.08 0.16 -0.04 1.67 1.53 3a1pD1 ARG 81 HD2 -0.08 0.00 0.03 -0.04 3.22 3.12 3a1pD1 ARG 81 HD3 -0.08 0.01 0.03 -0.04 3.22 3.13 3a1pD1 GLY 82 H 0.03 0.16 0.17 -0.55 8.43 8.24 3a1pD1 GLY 82 HA2 0.35 0.05 0.30 -0.51 4.01 4.20 3a1pD1 GLY 82 HA3 0.17 0.07 0.26 -0.51 4.01 4.01 3a1pD1 HIS 83 H 0.49 0.15 0.14 -0.55 8.41 8.64 3a1pD1 HIS 83 HA -0.02 0.08 0.61 -0.75 4.63 4.54 3a1pD1 HIS 83 HB2 0.03 0.02 0.12 -0.04 3.26 3.39 3a1pD1 HIS 83 HB3 0.01 0.01 0.06 -0.04 3.20 3.24 3a1pD1 HIS 83 HD2 0.12 -0.10 0.12 -0.04 6.97 7.07 3a1pD1 HIS 83 HE1 0.05 0.00 0.01 -0.04 7.75 7.76 3a1pD1 GLY 84 H 0.04 0.17 0.19 -0.55 8.43 8.28 3a1pD1 GLY 84 HA2 0.03 0.01 0.32 -0.51 4.01 3.86 3a1pD1 GLY 84 HA3 0.05 0.16 0.47 -0.51 4.01 4.18 3a1pD1 LYS 85 H 0.02 0.29 -0.27 -0.55 8.42 7.91 3a1pD1 LYS 85 HA 0.03 0.07 0.19 -0.75 4.32 3.86 3a1pD1 LYS 85 HB2 0.01 0.15 0.06 -0.04 1.87 2.05 3a1pD1 LYS 85 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.74 3a1pD1 LYS 85 HG2 0.01 0.03 -0.15 -0.04 1.46 1.30 3a1pD1 LYS 85 HG3 0.02 -0.01 0.03 -0.04 1.46 1.47 3a1pD1 LYS 85 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.62 3a1pD1 LYS 85 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.58 3a1pD1 LYS 85 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 3a1pD1 LYS 85 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 3a1pD1 GLU 86 H 0.01 0.01 -0.37 -0.55 8.60 7.70 3a1pD1 GLU 86 HA 0.00 0.14 0.43 -0.75 4.29 4.10 3a1pD1 GLU 86 HB2 0.00 0.04 0.10 -0.04 2.09 2.20 3a1pD1 GLU 86 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.96 3a1pD1 GLU 86 HG2 0.00 -0.10 -0.06 -0.04 2.34 2.14 3a1pD1 GLU 86 HG3 0.00 0.07 -0.21 -0.04 2.34 2.16 3a1pD1 ALA 87 H 0.01 0.59 -0.25 -0.55 8.40 8.21 3a1pD1 ALA 87 HA 0.01 0.13 0.69 -0.75 4.34 4.42 3a1pD1 ALA 87 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 3a1pD1 LYS 88 H 0.01 0.34 -0.32 -0.55 8.42 7.90 3a1pD1 LYS 88 HA 0.01 -0.01 0.43 -0.75 4.32 4.00 3a1pD1 LYS 88 HB2 0.02 0.33 0.15 -0.04 1.87 2.32 3a1pD1 LYS 88 HB3 0.02 -0.01 -0.15 -0.04 1.79 1.60 3a1pD1 LYS 88 HG2 0.02 -0.02 0.03 -0.04 1.46 1.44 3a1pD1 LYS 88 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.39 3a1pD1 LYS 88 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 3a1pD1 LYS 88 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 3a1pD1 LYS 88 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.98 3a1pD1 LYS 88 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 3a1pD1 ALA 89 H 0.01 0.12 0.16 -0.55 8.40 8.14 3a1pD1 ALA 89 HA 0.01 0.15 0.84 -0.75 4.34 4.58 3a1pD1 ALA 89 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 3a1pD1 THR 90 H 0.00 0.10 0.09 -0.55 8.28 7.93 3a1pD1 THR 90 HA 0.01 0.06 0.40 -0.75 4.39 4.10 3a1pD1 THR 90 HB 0.00 0.04 0.06 -0.04 4.32 4.38 3a1pD1 THR 90 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 3a1pD1 LYS 91 H 0.01 0.09 0.13 -0.55 8.42 8.10 3a1pD1 LYS 91 HA 0.01 0.05 0.46 -0.75 4.32 4.08 3a1pD1 LYS 91 HB2 0.02 0.03 0.01 -0.04 1.87 1.89 3a1pD1 LYS 91 HB3 0.02 0.00 0.07 -0.04 1.79 1.84 3a1pD1 LYS 91 HG2 0.02 -0.04 0.12 -0.04 1.46 1.51 3a1pD1 LYS 91 HG3 0.03 0.03 0.04 -0.04 1.46 1.52 3a1pD1 LYS 91 HD2 0.02 -0.01 0.03 -0.04 1.69 1.68 3a1pD1 LYS 91 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 3a1pD1 LYS 91 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 3a1pD1 LYS 91 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 3a1pD1 LYS 92 H 0.01 0.08 0.13 -0.55 8.42 8.08 3a1pD1 LYS 92 HA -0.00 -0.02 0.31 -0.75 4.32 3.86 3a1pD1 LYS 92 HB2 0.00 0.02 0.14 -0.04 1.87 1.99 3a1pD1 LYS 92 HB3 0.00 0.01 0.11 -0.04 1.79 1.87 3a1pD1 LYS 92 HG2 -0.00 -0.01 -0.23 -0.04 1.46 1.17 3a1pD1 LYS 92 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.40 3a1pD1 LYS 92 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 3a1pD1 LYS 92 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 3a1pD1 LYS 92 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3a1pD1 LYS 92 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 3a1pD1 LYS 93 H -0.01 0.08 0.07 -0.55 8.42 8.01 3a1pD1 LYS 93 HA -0.02 0.20 0.48 -0.75 4.32 4.23 3a1pD1 LYS 93 HB2 -0.02 0.07 0.04 -0.04 1.87 1.92 3a1pD1 LYS 93 HB3 -0.02 -0.03 0.10 -0.04 1.79 1.80 3a1pD1 LYS 93 HG2 -0.04 -0.02 0.04 -0.04 1.46 1.40 3a1pD1 LYS 93 HG3 -0.05 0.03 0.04 -0.04 1.46 1.44 3a1pD1 LYS 93 HD2 -0.03 0.02 0.00 -0.04 1.69 1.64 3a1pD1 LYS 93 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 3a1pD1 LYS 93 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 3a1pD1 LYS 93 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.90