============================================================================= 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 -8.378 9.540 5.951 -99.200 -91.000 TRP6 9 1.020 -10.233 8.937 7.277 -99.200 -91.000 TYR 14 0.840 -9.823 6.328 2.648 -99.200 -91.000 TYR 27 0.840 0.242 -7.652 -3.128 -99.200 -91.000 HIS 31 0.900 6.140 0.180 1.384 -99.200 -91.000 PHE 35 1.000 10.534 9.337 2.581 -99.200 -91.000 TRP 41 1.040 3.495 3.265 -3.430 -99.200 -91.000 TRP6 41 1.020 3.668 2.773 -5.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p0aA4 ASP 1 HA 0.11 0.23 0.30 -0.75 4.63 4.51 1p0aA4 ASP 1 HB2 -0.03 -0.00 -0.01 -0.04 2.71 2.63 1p0aA4 ASP 1 HB3 0.31 -0.09 -0.19 -0.04 2.70 2.69 1p0aA4 LYS 2 H 0.06 0.45 0.19 -0.55 8.42 8.56 1p0aA4 LYS 2 HA 0.17 0.20 1.02 -0.75 4.32 4.95 1p0aA4 LYS 2 HB2 -0.20 -0.04 0.06 -0.04 1.87 1.66 1p0aA4 LYS 2 HB3 -0.02 0.07 -0.05 -0.04 1.79 1.75 1p0aA4 LYS 2 HG2 0.20 -0.01 -0.23 -0.04 1.46 1.38 1p0aA4 LYS 2 HG3 0.26 0.02 -0.06 -0.04 1.46 1.64 1p0aA4 LYS 2 HD2 0.09 -0.02 0.03 -0.04 1.69 1.76 1p0aA4 LYS 2 HD3 0.13 0.15 0.04 -0.04 1.68 1.96 1p0aA4 LYS 2 HE2 0.08 -0.02 -0.00 -0.04 2.99 3.01 1p0aA4 LYS 2 HE3 0.11 0.01 -0.06 -0.04 2.99 3.01 1p0aA4 LEU 3 H 0.05 0.20 0.14 -0.55 8.37 8.21 1p0aA4 LEU 3 HA -0.61 0.08 0.60 -0.75 4.35 3.67 1p0aA4 LEU 3 HB2 -0.80 -0.00 0.04 -0.04 1.64 0.83 1p0aA4 LEU 3 HB3 -0.18 0.03 0.14 -0.04 1.64 1.60 1p0aA4 LEU 3 HG -0.29 0.05 -0.35 -0.04 1.64 1.01 1p0aA4 LEU 3 HD13 -0.78 -0.06 -0.00 -0.04 0.93 0.05 1p0aA4 LEU 3 HD23 -0.20 -0.00 -0.05 -0.04 0.89 0.60 1p0aA4 ILE 4 H -0.36 0.22 0.33 -0.55 8.25 7.88 1p0aA4 ILE 4 HA -0.16 0.24 0.96 -0.75 4.18 4.47 1p0aA4 ILE 4 HB -0.15 0.01 0.00 -0.04 1.89 1.71 1p0aA4 ILE 4 HG12 -0.25 0.16 0.10 -0.04 1.49 1.46 1p0aA4 ILE 4 HG13 -0.21 -0.07 0.00 -0.04 1.21 0.89 1p0aA4 ILE 4 HG23 -0.22 0.01 -0.26 -0.04 0.93 0.42 1p0aA4 ILE 4 HD13 -0.18 -0.02 -0.11 -0.04 0.88 0.53 1p0aA4 GLY 5 H -0.28 0.07 0.25 -0.55 8.43 7.92 1p0aA4 GLY 5 HA2 -0.15 0.09 0.46 -0.51 4.01 3.90 1p0aA4 GLY 5 HA3 -0.15 0.25 0.46 -0.51 4.01 4.06 1p0aA4 SER 6 H -0.10 0.94 0.20 -0.55 8.46 8.95 1p0aA4 SER 6 HA -0.12 0.02 1.08 -0.75 4.49 4.72 1p0aA4 SER 6 HB2 -0.05 -0.02 -0.14 -0.04 3.95 3.70 1p0aA4 SER 6 HB3 0.01 0.02 -0.17 -0.04 3.93 3.76 1p0aA4 CYS 7 H -0.02 0.71 0.34 -0.55 8.50 8.98 1p0aA4 CYS 7 HA -0.06 0.06 0.76 -0.75 4.58 4.58 1p0aA4 CYS 7 HB2 -0.01 -0.12 0.07 -0.04 2.97 2.88 1p0aA4 CYS 7 HB3 0.06 0.21 0.11 -0.04 2.97 3.31 1p0aA4 VAL 8 H 0.09 0.01 0.05 -0.55 8.24 7.85 1p0aA4 VAL 8 HA 0.27 0.08 0.51 -0.75 4.13 4.24 1p0aA4 VAL 8 HB 0.11 0.01 0.13 -0.04 2.12 2.32 1p0aA4 VAL 8 HG13 0.07 -0.04 -0.07 -0.04 0.97 0.89 1p0aA4 VAL 8 HG23 0.12 0.02 0.05 -0.04 0.95 1.10 1p0aA4 TRP 9 H 0.52 0.11 0.19 -0.55 7.97 8.24 1p0aA4 TRP 9 HA -0.85 0.11 0.45 -0.75 4.62 3.58 1p0aA4 TRP 9 HB2 -0.13 -0.01 0.11 -0.04 3.23 3.16 1p0aA4 TRP 9 HB3 -0.30 0.02 0.06 -0.04 3.23 2.96 1p0aA4 TRP 9 HD1 0.04 -0.07 0.16 -0.04 7.22 7.31 1p0aA4 TRP 9 HE1 0.10 0.01 0.05 -0.04 10.20 10.31 1p0aA4 TRP 9 HE3 -0.18 -0.02 0.02 -0.04 7.59 7.37 1p0aA4 TRP 9 HZ2 0.08 0.00 0.03 -0.04 7.44 7.51 1p0aA4 TRP 9 HZ3 -0.01 -0.00 0.01 -0.04 7.13 7.08 1p0aA4 TRP 9 HH2 0.05 -0.00 0.02 -0.04 7.19 7.21 1p0aA4 GLY 10 H -0.36 0.19 0.11 -0.55 8.43 7.82 1p0aA4 GLY 10 HA2 -0.05 0.03 0.35 -0.51 4.01 3.83 1p0aA4 GLY 10 HA3 0.00 0.13 0.58 -0.51 4.01 4.22 1p0aA4 ALA 11 H -0.02 0.23 -0.80 -0.55 8.40 7.26 1p0aA4 ALA 11 HA 0.02 0.03 0.30 -0.75 4.34 3.93 1p0aA4 ALA 11 HB3 0.05 0.08 -0.11 -0.04 1.41 1.38 1p0aA4 VAL 12 H 0.01 0.10 0.14 -0.55 8.24 7.93 1p0aA4 VAL 12 HA 0.01 0.18 0.48 -0.75 4.13 4.04 1p0aA4 VAL 12 HB -0.01 -0.07 0.12 -0.04 2.12 2.12 1p0aA4 VAL 12 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.91 1p0aA4 VAL 12 HG23 -0.00 0.02 0.07 -0.04 0.95 1.00 1p0aA4 ASN 13 H -0.01 0.01 -0.11 -0.55 8.53 7.88 1p0aA4 ASN 13 HA -0.04 0.28 0.65 -0.75 4.76 4.90 1p0aA4 ASN 13 HB2 -0.07 -0.12 0.12 -0.04 2.88 2.77 1p0aA4 ASN 13 HB3 -0.09 0.06 0.31 -0.04 2.79 3.04 1p0aA4 ASN 13 HD21 -0.06 -0.08 -0.02 -0.04 7.03 6.83 1p0aA4 ASN 13 HD22 -0.05 0.06 -0.02 -0.04 7.74 7.68 1p0aA4 TYR 14 H 0.08 0.37 -1.01 -0.55 8.29 7.18 1p0aA4 TYR 14 HA -0.12 0.18 0.38 -0.75 4.56 4.25 1p0aA4 TYR 14 HB2 -0.09 0.01 -0.04 -0.04 3.06 2.90 1p0aA4 TYR 14 HB3 -0.12 0.03 -0.01 -0.04 2.98 2.84 1p0aA4 TYR 14 HD2 -0.21 0.07 -0.30 -0.04 7.15 6.67 1p0aA4 TYR 14 HE2 -0.65 0.04 -0.14 -0.04 6.85 6.06 1p0aA4 THR 15 H -0.53 0.40 0.26 -0.55 8.28 7.85 1p0aA4 THR 15 HA -0.38 0.20 0.83 -0.75 4.39 4.28 1p0aA4 THR 15 HB -0.24 0.09 -0.07 -0.04 4.32 4.05 1p0aA4 THR 15 HG23 -0.27 0.02 -0.09 -0.04 1.22 0.84 1p0aA4 SER 16 H -0.34 0.19 0.09 -0.55 8.46 7.86 1p0aA4 SER 16 HA -0.48 0.12 0.37 -0.75 4.49 3.75 1p0aA4 SER 16 HB2 -0.17 -0.04 0.06 -0.04 3.95 3.77 1p0aA4 SER 16 HB3 -0.15 0.03 0.05 -0.04 3.93 3.82 1p0aA4 ASN 17 H -0.24 0.08 -0.35 -0.55 8.53 7.47 1p0aA4 ASN 17 HA -0.13 0.17 0.50 -0.75 4.76 4.54 1p0aA4 ASN 17 HB2 -0.08 0.23 -0.27 -0.04 2.88 2.72 1p0aA4 ASN 17 HB3 -0.08 -0.11 0.03 -0.04 2.79 2.60 1p0aA4 ASN 17 HD21 -0.01 0.12 0.03 -0.04 7.03 7.12 1p0aA4 ASN 17 HD22 0.00 0.03 0.03 -0.04 7.74 7.75 1p0aA4 CYS 18 H -0.10 0.32 0.04 -0.55 8.50 8.20 1p0aA4 CYS 18 HA -0.13 0.09 0.31 -0.75 4.58 4.10 1p0aA4 CYS 18 HB2 -0.07 0.12 0.07 -0.04 2.97 3.04 1p0aA4 CYS 18 HB3 -0.03 0.05 -0.01 -0.04 2.97 2.94 1p0aA4 ASN 19 H -0.03 0.16 -0.12 -0.55 8.53 7.98 1p0aA4 ASN 19 HA -0.03 0.00 0.32 -0.75 4.76 4.30 1p0aA4 ASN 19 HB2 0.00 0.10 0.12 -0.04 2.88 3.05 1p0aA4 ASN 19 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.78 1p0aA4 ASN 19 HD21 0.01 0.08 0.02 -0.04 7.03 7.10 1p0aA4 ASN 19 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1p0aA4 ALA 20 H -0.04 0.01 -0.32 -0.55 8.40 7.50 1p0aA4 ALA 20 HA -0.02 0.13 0.35 -0.75 4.34 4.05 1p0aA4 ALA 20 HB3 -0.04 0.01 -0.01 -0.04 1.41 1.33 1p0aA4 GLU 21 H -0.08 0.64 -0.16 -0.55 8.60 8.45 1p0aA4 GLU 21 HA -0.06 0.06 0.37 -0.75 4.29 3.90 1p0aA4 GLU 21 HB2 -0.13 -0.07 0.07 -0.04 2.09 1.92 1p0aA4 GLU 21 HB3 -0.12 0.01 0.09 -0.04 1.99 1.94 1p0aA4 GLU 21 HG2 -0.13 -0.02 -0.09 -0.04 2.34 2.05 1p0aA4 GLU 21 HG3 -0.09 0.03 -0.23 -0.04 2.34 2.01 1p0aA4 CYS 22 H -0.08 0.49 -0.18 -0.55 8.50 8.18 1p0aA4 CYS 22 HA -0.07 0.04 0.34 -0.75 4.58 4.13 1p0aA4 CYS 22 HB2 -0.06 0.00 -0.16 -0.04 2.97 2.71 1p0aA4 CYS 22 HB3 -0.08 0.00 -0.01 -0.04 2.97 2.84 1p0aA4 LYS 23 H -0.00 0.45 -0.29 -0.55 8.42 8.02 1p0aA4 LYS 23 HA 0.05 0.28 0.37 -0.75 4.32 4.27 1p0aA4 LYS 23 HB2 0.01 0.03 0.08 -0.04 1.87 1.95 1p0aA4 LYS 23 HB3 0.00 0.01 0.14 -0.04 1.79 1.90 1p0aA4 LYS 23 HG2 0.01 -0.00 -0.16 -0.04 1.46 1.26 1p0aA4 LYS 23 HG3 0.01 0.08 0.04 -0.04 1.46 1.56 1p0aA4 LYS 23 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.61 1p0aA4 LYS 23 HD3 0.00 -0.06 -0.04 -0.04 1.68 1.54 1p0aA4 LYS 23 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.88 1p0aA4 LYS 23 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1p0aA4 ARG 24 H 0.00 0.48 -0.28 -0.55 8.46 8.11 1p0aA4 ARG 24 HA 0.00 0.00 0.38 -0.75 4.34 3.97 1p0aA4 ARG 24 HB2 -0.02 0.05 0.13 -0.04 1.90 2.02 1p0aA4 ARG 24 HB3 -0.01 0.09 0.17 -0.04 1.80 2.01 1p0aA4 ARG 24 HG2 -0.01 0.03 -0.16 -0.04 1.67 1.49 1p0aA4 ARG 24 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.59 1p0aA4 ARG 24 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.12 1p0aA4 ARG 24 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1p0aA4 ARG 25 H 0.04 0.48 -0.08 -0.55 8.46 8.35 1p0aA4 ARG 25 HA 0.04 -0.01 0.40 -0.75 4.34 4.02 1p0aA4 ARG 25 HB2 0.24 0.04 0.06 -0.04 1.90 2.19 1p0aA4 ARG 25 HB3 0.15 -0.04 0.02 -0.04 1.80 1.89 1p0aA4 ARG 25 HG2 0.02 -0.05 0.02 -0.04 1.67 1.61 1p0aA4 ARG 25 HG3 0.01 0.35 0.08 -0.04 1.67 2.07 1p0aA4 ARG 25 HD2 -0.03 -0.04 -0.08 -0.04 3.22 3.03 1p0aA4 ARG 25 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 1p0aA4 GLY 26 H 0.12 0.30 -0.32 -0.55 8.43 7.98 1p0aA4 GLY 26 HA2 -0.03 0.07 0.23 -0.51 4.01 3.77 1p0aA4 GLY 26 HA3 -0.10 0.13 0.95 -0.51 4.01 4.48 1p0aA4 TYR 27 H 0.15 0.32 0.20 -0.55 8.29 8.41 1p0aA4 TYR 27 HA -0.01 0.23 0.90 -0.75 4.56 4.93 1p0aA4 TYR 27 HB2 -0.03 -0.07 -0.13 -0.04 3.06 2.79 1p0aA4 TYR 27 HB3 -0.03 0.07 0.06 -0.04 2.98 3.05 1p0aA4 TYR 27 HD2 -0.02 0.08 -0.29 -0.04 7.15 6.88 1p0aA4 TYR 27 HE2 -0.01 -0.02 -0.15 -0.04 6.85 6.64 1p0aA4 LYS 28 H 0.12 0.51 0.23 -0.55 8.42 8.73 1p0aA4 LYS 28 HA 0.03 0.08 0.43 -0.75 4.32 4.11 1p0aA4 LYS 28 HB2 0.05 -0.08 0.08 -0.04 1.87 1.88 1p0aA4 LYS 28 HB3 0.03 -0.04 -0.01 -0.04 1.79 1.73 1p0aA4 LYS 28 HG2 0.02 -0.00 0.02 -0.04 1.46 1.45 1p0aA4 LYS 28 HG3 0.03 0.16 0.04 -0.04 1.46 1.66 1p0aA4 LYS 28 HD2 0.04 -0.15 -0.14 -0.04 1.69 1.40 1p0aA4 LYS 28 HD3 0.03 -0.05 -0.05 -0.04 1.68 1.58 1p0aA4 LYS 28 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.87 1p0aA4 LYS 28 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1p0aA4 GLY 29 H 0.05 0.17 0.01 -0.55 8.43 8.11 1p0aA4 GLY 29 HA2 0.01 0.20 0.34 -0.51 4.01 4.05 1p0aA4 GLY 29 HA3 0.00 0.04 0.38 -0.51 4.01 3.92 1p0aA4 GLY 30 H -0.03 0.28 0.13 -0.55 8.43 8.27 1p0aA4 GLY 30 HA2 -0.18 0.29 0.83 -0.51 4.01 4.44 1p0aA4 GLY 30 HA3 -0.08 -0.01 -0.02 -0.51 4.01 3.39 1p0aA4 HIS 31 H -0.18 0.74 0.24 -0.55 8.41 8.67 1p0aA4 HIS 31 HA 0.03 0.17 0.56 -0.75 4.63 4.63 1p0aA4 HIS 31 HB2 0.17 -0.05 0.08 -0.04 3.26 3.42 1p0aA4 HIS 31 HB3 0.02 -0.04 0.04 -0.04 3.20 3.18 1p0aA4 HIS 31 HD2 0.02 -0.01 -0.05 -0.04 6.97 6.88 1p0aA4 HIS 31 HE1 -0.00 0.02 -0.07 -0.04 7.75 7.65 1p0aA4 CYS 32 H 0.13 -0.02 -0.02 -0.55 8.50 8.03 1p0aA4 CYS 32 HA 0.03 -0.08 0.26 -0.75 4.58 4.04 1p0aA4 CYS 32 HB2 0.03 -0.18 -0.14 -0.04 2.97 2.65 1p0aA4 CYS 32 HB3 0.07 0.38 0.13 -0.04 2.97 3.51 1p0aA4 GLY 33 H 0.14 0.35 -1.17 -0.55 8.43 7.19 1p0aA4 GLY 33 HA2 0.07 -0.14 0.22 -0.51 4.01 3.65 1p0aA4 GLY 33 HA3 0.11 0.46 0.69 -0.51 4.01 4.76 1p0aA4 SER 34 H -0.15 0.08 0.13 -0.55 8.46 7.97 1p0aA4 SER 34 HA 0.05 0.21 0.78 -0.75 4.49 4.78 1p0aA4 SER 34 HB2 -0.23 -0.00 0.10 -0.04 3.95 3.77 1p0aA4 SER 34 HB3 0.11 0.03 0.09 -0.04 3.93 4.11 1p0aA4 PHE 35 H -0.30 0.07 0.07 -0.55 8.34 7.63 1p0aA4 PHE 35 HA 0.03 0.08 0.44 -0.75 4.62 4.42 1p0aA4 PHE 35 HB2 0.01 -0.01 0.06 -0.04 3.15 3.17 1p0aA4 PHE 35 HB3 0.01 0.21 -0.05 -0.04 3.06 3.19 1p0aA4 PHE 35 HD2 -0.01 0.04 -0.28 -0.04 7.28 6.99 1p0aA4 PHE 35 HE2 -0.03 0.02 -0.04 -0.04 7.38 7.29 1p0aA4 PHE 35 HZ -0.04 0.02 -0.02 -0.04 7.32 7.23 1p0aA4 LEU 36 H 0.18 0.20 0.09 -0.55 8.37 8.29 1p0aA4 LEU 36 HA 0.11 0.03 0.30 -0.75 4.35 4.04 1p0aA4 LEU 36 HB2 0.14 0.18 0.02 -0.04 1.64 1.93 1p0aA4 LEU 36 HB3 0.10 0.01 0.20 -0.04 1.64 1.90 1p0aA4 LEU 36 HG 0.36 -0.06 -0.22 -0.04 1.64 1.68 1p0aA4 LEU 36 HD13 0.15 0.01 -0.02 -0.04 0.93 1.03 1p0aA4 LEU 36 HD23 0.10 0.01 0.04 -0.04 0.89 0.99 1p0aA4 ASN 37 H 0.07 0.11 -0.47 -0.55 8.53 7.69 1p0aA4 ASN 37 HA 0.20 0.04 0.61 -0.75 4.76 4.87 1p0aA4 ASN 37 HB2 -0.01 -0.19 -0.08 -0.04 2.88 2.56 1p0aA4 ASN 37 HB3 0.30 0.06 -0.12 -0.04 2.79 2.99 1p0aA4 ASN 37 HD21 -0.33 0.08 -0.09 -0.04 7.03 6.65 1p0aA4 ASN 37 HD22 -0.28 0.00 -0.04 -0.04 7.74 7.38 1p0aA4 VAL 38 H 0.16 0.01 0.16 -0.55 8.24 8.02 1p0aA4 VAL 38 HA 0.08 0.31 0.96 -0.75 4.13 4.73 1p0aA4 VAL 38 HB 0.05 -0.01 0.07 -0.04 2.12 2.20 1p0aA4 VAL 38 HG13 0.05 -0.02 0.03 -0.04 0.97 0.98 1p0aA4 VAL 38 HG23 0.07 0.01 -0.20 -0.04 0.95 0.79 1p0aA4 ASN 39 H 0.06 -0.12 0.18 -0.55 8.53 8.10 1p0aA4 ASN 39 HA -0.19 0.05 0.70 -0.75 4.76 4.56 1p0aA4 ASN 39 HB2 -0.54 -0.04 0.05 -0.04 2.88 2.31 1p0aA4 ASN 39 HB3 -0.80 0.12 0.03 -0.04 2.79 2.09 1p0aA4 ASN 39 HD21 0.09 -0.00 0.05 -0.04 7.03 7.13 1p0aA4 ASN 39 HD22 -0.00 0.04 0.01 -0.04 7.74 7.75 1p0aA4 CYS 40 H -0.30 0.58 0.10 -0.55 8.50 8.33 1p0aA4 CYS 40 HA -0.10 0.00 0.54 -0.75 4.58 4.27 1p0aA4 CYS 40 HB2 -0.15 0.06 -0.17 -0.04 2.97 2.67 1p0aA4 CYS 40 HB3 -0.22 -0.06 -0.02 -0.04 2.97 2.63 1p0aA4 TRP 41 H 0.12 0.04 0.13 -0.55 7.97 7.71 1p0aA4 TRP 41 HA -0.10 0.28 0.70 -0.75 4.62 4.74 1p0aA4 TRP 41 HB2 0.13 -0.15 0.09 -0.04 3.23 3.25 1p0aA4 TRP 41 HB3 0.02 0.11 -0.15 -0.04 3.23 3.16 1p0aA4 TRP 41 HD1 0.03 -0.02 -0.13 -0.04 7.22 7.06 1p0aA4 TRP 41 HE1 -0.01 -0.11 -0.02 -0.04 10.20 10.02 1p0aA4 TRP 41 HE3 -0.02 0.01 -0.49 -0.04 7.59 7.04 1p0aA4 TRP 41 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.36 1p0aA4 TRP 41 HZ3 -0.01 0.07 -0.10 -0.04 7.13 7.05 1p0aA4 TRP 41 HH2 -0.00 0.02 -0.03 -0.04 7.19 7.14 1p0aA4 CYS 42 H -0.11 0.78 0.28 -0.55 8.50 8.90 1p0aA4 CYS 42 HA -0.21 0.15 0.74 -0.75 4.58 4.51 1p0aA4 CYS 42 HB2 -0.68 0.01 0.18 -0.04 2.97 2.43 1p0aA4 CYS 42 HB3 -0.89 0.09 -0.02 -0.04 2.97 2.12 1p0aA4 GLU 43 H -0.13 0.62 0.13 -0.55 8.60 8.67 1p0aA4 GLU 43 HA -0.06 0.06 0.45 -0.75 4.29 3.99 1p0aA4 GLU 43 HB2 0.00 -0.23 0.11 -0.04 2.09 1.94 1p0aA4 GLU 43 HB3 0.02 0.07 -0.03 -0.04 1.99 2.01 1p0aA4 GLU 43 HG2 -0.31 0.05 -0.13 -0.04 2.34 1.91 1p0aA4 GLU 43 HG3 -0.26 -0.05 -0.42 -0.04 2.34 1.57 1p0aA4 THR 44 H 0.09 0.22 0.15 -0.55 8.28 8.20 1p0aA4 THR 44 HA 0.23 0.16 0.39 -0.75 4.39 4.42 1p0aA4 THR 44 HB 0.08 0.00 0.07 -0.04 4.32 4.43 1p0aA4 THR 44 HG23 0.23 0.02 -0.08 -0.04 1.22 1.35