============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 9 1.040 -10.292 13.286 2.810 -99.200 -91.000 TRP6 9 1.020 -8.195 13.574 3.853 -99.200 -91.000 TYR 14 0.840 -10.258 6.352 1.965 -99.200 -91.000 TYR 27 0.840 -0.094 -7.292 -2.966 -99.200 -91.000 HIS 31 0.900 5.398 0.644 3.261 -99.200 -91.000 PHE 35 1.000 6.450 13.949 0.382 -99.200 -91.000 TRP 41 1.040 3.772 3.271 -3.049 -99.200 -91.000 TRP6 41 1.020 3.741 2.675 -5.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p0aA8 ASP 1 HA 0.08 -0.14 0.28 -0.75 4.63 4.09 1p0aA8 ASP 1 HB2 -0.28 -0.03 -0.05 -0.04 2.71 2.31 1p0aA8 ASP 1 HB3 0.13 0.02 -0.15 -0.04 2.70 2.65 1p0aA8 LYS 2 H 0.13 0.24 0.19 -0.55 8.42 8.43 1p0aA8 LYS 2 HA 0.18 0.14 0.68 -0.75 4.32 4.56 1p0aA8 LYS 2 HB2 -0.05 -0.05 0.11 -0.04 1.87 1.85 1p0aA8 LYS 2 HB3 0.06 0.05 -0.10 -0.04 1.79 1.76 1p0aA8 LYS 2 HG2 0.22 -0.03 -0.04 -0.04 1.46 1.57 1p0aA8 LYS 2 HG3 0.41 0.03 -0.02 -0.04 1.46 1.84 1p0aA8 LYS 2 HD2 0.12 0.03 0.00 -0.04 1.69 1.80 1p0aA8 LYS 2 HD3 0.12 0.01 -0.03 -0.04 1.68 1.75 1p0aA8 LYS 2 HE2 0.09 0.02 -0.05 -0.04 2.99 3.01 1p0aA8 LYS 2 HE3 0.08 0.01 -0.01 -0.04 2.99 3.03 1p0aA8 LEU 3 H 0.11 0.21 0.16 -0.55 8.37 8.30 1p0aA8 LEU 3 HA -0.46 0.21 0.79 -0.75 4.35 4.15 1p0aA8 LEU 3 HB2 -0.41 0.02 0.04 -0.04 1.64 1.25 1p0aA8 LEU 3 HB3 -0.10 0.01 0.20 -0.04 1.64 1.70 1p0aA8 LEU 3 HG -0.29 0.02 -0.22 -0.04 1.64 1.11 1p0aA8 LEU 3 HD13 -0.97 0.05 -0.00 -0.04 0.93 -0.04 1p0aA8 LEU 3 HD23 -0.22 -0.01 -0.03 -0.04 0.89 0.60 1p0aA8 ILE 4 H -0.26 0.36 0.25 -0.55 8.25 8.04 1p0aA8 ILE 4 HA -0.10 0.22 0.87 -0.75 4.18 4.42 1p0aA8 ILE 4 HB -0.09 0.02 -0.01 -0.04 1.89 1.77 1p0aA8 ILE 4 HG12 -0.21 0.07 -0.00 -0.04 1.49 1.31 1p0aA8 ILE 4 HG13 -0.16 -0.01 -0.15 -0.04 1.21 0.85 1p0aA8 ILE 4 HG23 -0.17 -0.01 -0.21 -0.04 0.93 0.50 1p0aA8 ILE 4 HD13 -0.13 -0.01 -0.15 -0.04 0.88 0.55 1p0aA8 GLY 5 H -0.25 0.09 0.16 -0.55 8.43 7.88 1p0aA8 GLY 5 HA2 -0.13 0.09 0.42 -0.51 4.01 3.88 1p0aA8 GLY 5 HA3 -0.11 0.21 0.47 -0.51 4.01 4.07 1p0aA8 SER 6 H -0.07 0.83 0.33 -0.55 8.46 9.00 1p0aA8 SER 6 HA -0.14 0.07 0.93 -0.75 4.49 4.59 1p0aA8 SER 6 HB2 -0.12 0.05 -0.17 -0.04 3.95 3.67 1p0aA8 SER 6 HB3 -0.04 -0.01 -0.08 -0.04 3.93 3.76 1p0aA8 CYS 7 H -0.02 0.63 0.27 -0.55 8.50 8.83 1p0aA8 CYS 7 HA 0.13 0.16 0.73 -0.75 4.58 4.85 1p0aA8 CYS 7 HB2 0.07 0.09 0.09 -0.04 2.97 3.18 1p0aA8 CYS 7 HB3 0.15 0.04 0.16 -0.04 2.97 3.28 1p0aA8 VAL 8 H 0.05 0.03 -0.27 -0.55 8.24 7.49 1p0aA8 VAL 8 HA -0.13 0.08 0.62 -0.75 4.13 3.95 1p0aA8 VAL 8 HB -0.17 -0.07 0.05 -0.04 2.12 1.90 1p0aA8 VAL 8 HG13 -0.62 0.06 -0.09 -0.04 0.97 0.29 1p0aA8 VAL 8 HG23 -0.15 0.07 -0.02 -0.04 0.95 0.81 1p0aA8 TRP 9 H -0.08 0.14 0.19 -0.55 7.97 7.67 1p0aA8 TRP 9 HA -1.14 0.08 0.42 -0.75 4.62 3.23 1p0aA8 TRP 9 HB2 -0.38 0.01 0.05 -0.04 3.23 2.87 1p0aA8 TRP 9 HB3 -0.44 0.06 0.11 -0.04 3.23 2.91 1p0aA8 TRP 9 HD1 -0.12 0.01 -0.16 -0.04 7.22 6.92 1p0aA8 TRP 9 HE1 -0.05 0.01 -0.01 -0.04 10.20 10.10 1p0aA8 TRP 9 HE3 -0.06 0.09 0.16 -0.04 7.59 7.74 1p0aA8 TRP 9 HZ2 -0.02 0.00 0.01 -0.04 7.44 7.39 1p0aA8 TRP 9 HZ3 0.00 0.02 0.05 -0.04 7.13 7.16 1p0aA8 TRP 9 HH2 -0.01 0.00 0.02 -0.04 7.19 7.17 1p0aA8 GLY 10 H -0.17 0.19 0.09 -0.55 8.43 7.99 1p0aA8 GLY 10 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 1p0aA8 GLY 10 HA3 -0.11 0.18 0.74 -0.51 4.01 4.32 1p0aA8 ALA 11 H -0.14 0.28 -0.61 -0.55 8.40 7.39 1p0aA8 ALA 11 HA -0.05 0.04 0.39 -0.75 4.34 3.96 1p0aA8 ALA 11 HB3 -0.05 0.06 -0.07 -0.04 1.41 1.31 1p0aA8 VAL 12 H -0.01 0.13 0.16 -0.55 8.24 7.97 1p0aA8 VAL 12 HA 0.03 0.13 0.42 -0.75 4.13 3.95 1p0aA8 VAL 12 HB -0.00 0.03 0.15 -0.04 2.12 2.26 1p0aA8 VAL 12 HG13 -0.02 -0.01 0.05 -0.04 0.97 0.95 1p0aA8 VAL 12 HG23 0.00 0.01 -0.00 -0.04 0.95 0.92 1p0aA8 ASN 13 H -0.00 0.03 -0.21 -0.55 8.53 7.80 1p0aA8 ASN 13 HA -0.01 0.24 0.62 -0.75 4.76 4.86 1p0aA8 ASN 13 HB2 -0.06 0.08 0.30 -0.04 2.88 3.16 1p0aA8 ASN 13 HB3 -0.04 0.04 0.07 -0.04 2.79 2.82 1p0aA8 ASN 13 HD21 -0.10 0.02 -0.14 -0.04 7.03 6.78 1p0aA8 ASN 13 HD22 -0.09 0.12 -0.06 -0.04 7.74 7.68 1p0aA8 TYR 14 H 0.13 0.40 -0.85 -0.55 8.29 7.41 1p0aA8 TYR 14 HA -0.02 0.22 0.52 -0.75 4.56 4.52 1p0aA8 TYR 14 HB2 0.01 0.08 0.03 -0.04 3.06 3.14 1p0aA8 TYR 14 HB3 0.02 -0.00 0.03 -0.04 2.98 2.99 1p0aA8 TYR 14 HD2 0.05 0.01 -0.29 -0.04 7.15 6.88 1p0aA8 TYR 14 HE2 0.10 0.08 -0.14 -0.04 6.85 6.85 1p0aA8 THR 15 H -0.25 0.55 0.29 -0.55 8.28 8.32 1p0aA8 THR 15 HA -0.26 0.20 0.83 -0.75 4.39 4.40 1p0aA8 THR 15 HB -0.14 0.09 -0.11 -0.04 4.32 4.11 1p0aA8 THR 15 HG23 -0.13 0.00 -0.23 -0.04 1.22 0.82 1p0aA8 SER 16 H -0.24 0.20 0.08 -0.55 8.46 7.96 1p0aA8 SER 16 HA -0.29 0.12 0.37 -0.75 4.49 3.94 1p0aA8 SER 16 HB2 -0.08 -0.04 0.06 -0.04 3.95 3.85 1p0aA8 SER 16 HB3 -0.06 0.04 0.06 -0.04 3.93 3.93 1p0aA8 ASN 17 H -0.12 0.09 -0.31 -0.55 8.53 7.63 1p0aA8 ASN 17 HA -0.03 0.14 0.47 -0.75 4.76 4.59 1p0aA8 ASN 17 HB2 -0.02 0.26 -0.15 -0.04 2.88 2.93 1p0aA8 ASN 17 HB3 -0.02 -0.07 0.01 -0.04 2.79 2.67 1p0aA8 ASN 17 HD21 0.03 0.04 0.05 -0.04 7.03 7.10 1p0aA8 ASN 17 HD22 0.02 0.11 0.15 -0.04 7.74 7.97 1p0aA8 CYS 18 H -0.02 0.28 0.03 -0.55 8.50 8.23 1p0aA8 CYS 18 HA -0.07 0.10 0.26 -0.75 4.58 4.12 1p0aA8 CYS 18 HB2 -0.03 0.10 0.08 -0.04 2.97 3.08 1p0aA8 CYS 18 HB3 0.02 -0.00 0.03 -0.04 2.97 2.97 1p0aA8 ASN 19 H 0.02 0.12 -0.15 -0.55 8.53 7.98 1p0aA8 ASN 19 HA 0.04 0.02 0.27 -0.75 4.76 4.34 1p0aA8 ASN 19 HB2 0.06 0.14 0.17 -0.04 2.88 3.21 1p0aA8 ASN 19 HB3 0.03 -0.05 0.03 -0.04 2.79 2.76 1p0aA8 ASN 19 HD21 0.04 0.04 0.04 -0.04 7.03 7.10 1p0aA8 ASN 19 HD22 0.04 -0.01 0.04 -0.04 7.74 7.76 1p0aA8 ALA 20 H 0.01 0.01 -0.42 -0.55 8.40 7.45 1p0aA8 ALA 20 HA 0.02 0.12 0.34 -0.75 4.34 4.06 1p0aA8 ALA 20 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38 1p0aA8 GLU 21 H -0.02 0.55 -0.06 -0.55 8.60 8.52 1p0aA8 GLU 21 HA -0.00 0.06 0.37 -0.75 4.29 3.97 1p0aA8 GLU 21 HB2 -0.05 -0.06 0.07 -0.04 2.09 2.01 1p0aA8 GLU 21 HB3 -0.06 0.02 0.07 -0.04 1.99 1.99 1p0aA8 GLU 21 HG2 -0.04 0.02 -0.26 -0.04 2.34 2.01 1p0aA8 GLU 21 HG3 -0.02 0.01 -0.00 -0.04 2.34 2.29 1p0aA8 CYS 22 H -0.02 0.52 -0.24 -0.55 8.50 8.21 1p0aA8 CYS 22 HA -0.02 0.00 0.34 -0.75 4.58 4.15 1p0aA8 CYS 22 HB2 0.01 0.05 -0.09 -0.04 2.97 2.91 1p0aA8 CYS 22 HB3 -0.04 0.10 0.02 -0.04 2.97 3.01 1p0aA8 LYS 23 H 0.05 0.47 -0.30 -0.55 8.42 8.08 1p0aA8 LYS 23 HA 0.09 0.24 0.36 -0.75 4.32 4.26 1p0aA8 LYS 23 HB2 0.05 0.03 0.09 -0.04 1.87 2.00 1p0aA8 LYS 23 HB3 0.04 0.07 0.14 -0.04 1.79 1.99 1p0aA8 LYS 23 HG2 0.03 -0.09 -0.03 -0.04 1.46 1.32 1p0aA8 LYS 23 HG3 0.04 0.01 -0.11 -0.04 1.46 1.35 1p0aA8 LYS 23 HD2 0.05 -0.00 -0.00 -0.04 1.69 1.70 1p0aA8 LYS 23 HD3 0.03 -0.08 0.01 -0.04 1.68 1.60 1p0aA8 LYS 23 HE2 0.04 -0.09 0.00 -0.04 2.99 2.90 1p0aA8 LYS 23 HE3 0.07 0.17 0.06 -0.04 2.99 3.25 1p0aA8 ARG 24 H 0.05 0.49 -0.20 -0.55 8.46 8.25 1p0aA8 ARG 24 HA 0.03 0.00 0.36 -0.75 4.34 3.98 1p0aA8 ARG 24 HB2 0.03 0.13 0.21 -0.04 1.90 2.23 1p0aA8 ARG 24 HB3 0.02 -0.05 -0.01 -0.04 1.80 1.72 1p0aA8 ARG 24 HG2 0.02 0.27 0.03 -0.04 1.67 1.95 1p0aA8 ARG 24 HG3 0.01 -0.13 -0.08 -0.04 1.67 1.43 1p0aA8 ARG 24 HD2 0.02 0.03 -0.00 -0.04 3.22 3.23 1p0aA8 ARG 24 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 1p0aA8 ARG 25 H 0.10 0.53 -0.09 -0.55 8.46 8.45 1p0aA8 ARG 25 HA 0.06 0.00 0.40 -0.75 4.34 4.04 1p0aA8 ARG 25 HB2 0.42 0.03 0.08 -0.04 1.90 2.39 1p0aA8 ARG 25 HB3 0.20 -0.05 0.03 -0.04 1.80 1.94 1p0aA8 ARG 25 HG2 0.08 -0.04 0.01 -0.04 1.67 1.67 1p0aA8 ARG 25 HG3 0.09 0.31 0.05 -0.04 1.67 2.09 1p0aA8 ARG 25 HD2 0.15 -0.05 -0.07 -0.04 3.22 3.20 1p0aA8 ARG 25 HD3 0.14 -0.00 -0.03 -0.04 3.22 3.29 1p0aA8 GLY 26 H 0.13 0.27 -0.34 -0.55 8.43 7.94 1p0aA8 GLY 26 HA2 0.00 0.09 0.21 -0.51 4.01 3.81 1p0aA8 GLY 26 HA3 -0.07 0.12 0.93 -0.51 4.01 4.49 1p0aA8 TYR 27 H 0.26 0.51 0.18 -0.55 8.29 8.69 1p0aA8 TYR 27 HA 0.02 0.13 0.69 -0.75 4.56 4.65 1p0aA8 TYR 27 HB2 0.03 -0.01 -0.08 -0.04 3.06 2.96 1p0aA8 TYR 27 HB3 0.04 0.02 -0.18 -0.04 2.98 2.81 1p0aA8 TYR 27 HD2 0.03 0.10 -0.15 -0.04 7.15 7.08 1p0aA8 TYR 27 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 1p0aA8 LYS 28 H 0.13 0.27 0.24 -0.55 8.42 8.52 1p0aA8 LYS 28 HA 0.06 0.06 0.38 -0.75 4.32 4.06 1p0aA8 LYS 28 HB2 0.09 -0.03 0.13 -0.04 1.87 2.02 1p0aA8 LYS 28 HB3 0.05 -0.05 0.07 -0.04 1.79 1.82 1p0aA8 LYS 28 HG2 0.06 0.12 0.18 -0.04 1.46 1.78 1p0aA8 LYS 28 HG3 0.04 -0.07 0.04 -0.04 1.46 1.44 1p0aA8 LYS 28 HD2 0.03 -0.05 0.04 -0.04 1.69 1.66 1p0aA8 LYS 28 HD3 0.03 0.04 0.01 -0.04 1.68 1.72 1p0aA8 LYS 28 HE2 0.00 0.10 0.05 -0.04 2.99 3.10 1p0aA8 LYS 28 HE3 0.01 -0.05 0.03 -0.04 2.99 2.93 1p0aA8 GLY 29 H 0.15 0.25 -0.12 -0.55 8.43 8.16 1p0aA8 GLY 29 HA2 0.09 0.21 0.46 -0.51 4.01 4.26 1p0aA8 GLY 29 HA3 0.10 -0.02 0.32 -0.51 4.01 3.90 1p0aA8 GLY 30 H 0.14 0.27 0.16 -0.55 8.43 8.45 1p0aA8 GLY 30 HA2 0.08 0.05 0.61 -0.51 4.01 4.24 1p0aA8 GLY 30 HA3 0.04 0.08 0.25 -0.51 4.01 3.87 1p0aA8 HIS 31 H -0.04 0.92 0.16 -0.55 8.41 8.90 1p0aA8 HIS 31 HA 0.05 -0.08 0.52 -0.75 4.63 4.37 1p0aA8 HIS 31 HB2 0.07 0.06 0.02 -0.04 3.26 3.38 1p0aA8 HIS 31 HB3 0.05 0.14 -0.02 -0.04 3.20 3.32 1p0aA8 HIS 31 HD2 0.08 0.01 -0.10 -0.04 6.97 6.92 1p0aA8 HIS 31 HE1 0.03 0.01 -0.09 -0.04 7.75 7.65 1p0aA8 CYS 32 H 0.06 0.04 0.11 -0.55 8.50 8.16 1p0aA8 CYS 32 HA -0.04 -0.02 0.73 -0.75 4.58 4.50 1p0aA8 CYS 32 HB2 -0.04 0.18 -0.47 -0.04 2.97 2.59 1p0aA8 CYS 32 HB3 -0.08 -0.16 -0.08 -0.04 2.97 2.60 1p0aA8 GLY 33 H 0.27 0.41 0.21 -0.55 8.43 8.77 1p0aA8 GLY 33 HA2 0.18 0.21 0.80 -0.51 4.01 4.70 1p0aA8 GLY 33 HA3 0.26 0.02 0.36 -0.51 4.01 4.14 1p0aA8 SER 34 H 0.10 0.20 0.15 -0.55 8.46 8.36 1p0aA8 SER 34 HA -0.22 0.09 0.43 -0.75 4.49 4.04 1p0aA8 SER 34 HB2 0.06 -0.09 0.28 -0.04 3.95 4.16 1p0aA8 SER 34 HB3 -0.01 0.05 0.20 -0.04 3.93 4.13 1p0aA8 PHE 35 H -0.06 0.13 -0.02 -0.55 8.34 7.84 1p0aA8 PHE 35 HA 0.04 0.11 0.19 -0.75 4.62 4.21 1p0aA8 PHE 35 HB2 0.03 0.09 -0.00 -0.04 3.15 3.22 1p0aA8 PHE 35 HB3 0.05 0.02 0.08 -0.04 3.06 3.16 1p0aA8 PHE 35 HD2 0.03 0.05 -0.12 -0.04 7.28 7.21 1p0aA8 PHE 35 HE2 0.02 0.04 -0.00 -0.04 7.38 7.40 1p0aA8 PHE 35 HZ 0.02 0.04 0.00 -0.04 7.32 7.34 1p0aA8 LEU 36 H -0.43 -0.05 -0.56 -0.55 8.37 6.78 1p0aA8 LEU 36 HA 0.12 0.12 0.47 -0.75 4.35 4.31 1p0aA8 LEU 36 HB2 -0.13 -0.07 0.07 -0.04 1.64 1.47 1p0aA8 LEU 36 HB3 -0.01 0.06 0.00 -0.04 1.64 1.65 1p0aA8 LEU 36 HG -0.14 -0.09 -0.01 -0.04 1.64 1.36 1p0aA8 LEU 36 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 1p0aA8 LEU 36 HD23 0.25 0.02 -0.01 -0.04 0.89 1.11 1p0aA8 ASN 37 H -0.07 0.24 0.13 -0.55 8.53 8.28 1p0aA8 ASN 37 HA -0.06 0.22 0.87 -0.75 4.76 5.04 1p0aA8 ASN 37 HB2 -0.05 -0.03 0.02 -0.04 2.88 2.78 1p0aA8 ASN 37 HB3 -0.07 -0.07 0.07 -0.04 2.79 2.68 1p0aA8 ASN 37 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.92 1p0aA8 ASN 37 HD22 -0.07 -0.00 -0.01 -0.04 7.74 7.62 1p0aA8 VAL 38 H -0.03 0.72 0.20 -0.55 8.24 8.57 1p0aA8 VAL 38 HA 0.01 0.30 0.13 -0.75 4.13 3.82 1p0aA8 VAL 38 HB -0.04 0.06 0.18 -0.04 2.12 2.27 1p0aA8 VAL 38 HG13 0.05 -0.04 -0.07 -0.04 0.97 0.86 1p0aA8 VAL 38 HG23 0.02 -0.00 -0.35 -0.04 0.95 0.58 1p0aA8 ASN 39 H -0.11 0.13 0.02 -0.55 8.53 8.02 1p0aA8 ASN 39 HA -0.34 0.19 0.53 -0.75 4.76 4.38 1p0aA8 ASN 39 HB2 -0.62 -0.09 0.02 -0.04 2.88 2.15 1p0aA8 ASN 39 HB3 -1.11 0.08 -0.06 -0.04 2.79 1.67 1p0aA8 ASN 39 HD21 -0.13 0.00 -0.04 -0.04 7.03 6.81 1p0aA8 ASN 39 HD22 -0.29 0.09 -0.03 -0.04 7.74 7.47 1p0aA8 CYS 40 H -0.37 0.75 0.22 -0.55 8.50 8.55 1p0aA8 CYS 40 HA -0.21 -0.08 0.48 -0.75 4.58 4.03 1p0aA8 CYS 40 HB2 -0.15 0.01 -0.18 -0.04 2.97 2.61 1p0aA8 CYS 40 HB3 -0.23 -0.14 -0.06 -0.04 2.97 2.50 1p0aA8 TRP 41 H -0.09 0.13 -0.11 -0.55 7.97 7.35 1p0aA8 TRP 41 HA -0.16 0.31 0.80 -0.75 4.62 4.81 1p0aA8 TRP 41 HB2 -0.36 0.21 0.11 -0.04 3.23 3.14 1p0aA8 TRP 41 HB3 -0.23 0.04 -0.16 -0.04 3.23 2.84 1p0aA8 TRP 41 HD1 -0.13 -0.13 0.11 -0.04 7.22 7.03 1p0aA8 TRP 41 HE1 -0.08 -0.10 -0.11 -0.04 10.20 9.86 1p0aA8 TRP 41 HE3 -0.10 0.03 -0.54 -0.04 7.59 6.94 1p0aA8 TRP 41 HZ2 -0.06 -0.04 -0.05 -0.04 7.44 7.24 1p0aA8 TRP 41 HZ3 -0.05 0.12 -0.14 -0.04 7.13 7.02 1p0aA8 TRP 41 HH2 -0.05 0.01 -0.04 -0.04 7.19 7.07 1p0aA8 CYS 42 H 0.00 0.75 0.22 -0.55 8.50 8.92 1p0aA8 CYS 42 HA -0.11 0.04 0.77 -0.75 4.58 4.52 1p0aA8 CYS 42 HB2 -0.63 0.03 0.17 -0.04 2.97 2.50 1p0aA8 CYS 42 HB3 -1.13 0.08 -0.06 -0.04 2.97 1.81 1p0aA8 GLU 43 H 0.07 0.37 -0.17 -0.55 8.60 8.32 1p0aA8 GLU 43 HA 0.10 0.08 0.40 -0.75 4.29 4.11 1p0aA8 GLU 43 HB2 0.14 -0.15 -0.02 -0.04 2.09 2.01 1p0aA8 GLU 43 HB3 0.12 0.07 -0.01 -0.04 1.99 2.13 1p0aA8 GLU 43 HG2 0.25 0.07 -0.11 -0.04 2.34 2.51 1p0aA8 GLU 43 HG3 0.25 -0.06 -0.21 -0.04 2.34 2.28 1p0aA8 THR 44 H 0.14 0.34 0.29 -0.55 8.28 8.50 1p0aA8 THR 44 HA 0.36 0.10 0.30 -0.75 4.39 4.40 1p0aA8 THR 44 HB 0.13 0.07 0.10 -0.04 4.32 4.57 1p0aA8 THR 44 HG23 0.15 0.02 0.02 -0.04 1.22 1.37