============================================================================= 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 -7.212 9.636 6.462 -99.200 -91.000 TRP6 9 1.020 -8.514 8.756 8.219 -99.200 -91.000 TYR 14 0.840 -7.974 6.349 3.316 -99.200 -91.000 TYR 27 0.840 -0.215 -7.560 -2.842 -99.200 -91.000 HIS 31 0.900 5.489 0.919 2.757 -99.200 -91.000 PHE 35 1.000 10.543 10.848 0.550 -99.200 -91.000 TRP 41 1.040 3.327 3.260 -3.476 -99.200 -91.000 TRP6 41 1.020 3.821 2.675 -5.700 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p0aA2 ASP 1 HA 0.15 0.04 0.32 -0.75 4.63 4.39 1p0aA2 ASP 1 HB2 -0.09 -0.01 -0.04 -0.04 2.71 2.53 1p0aA2 ASP 1 HB3 0.27 -0.04 -0.29 -0.04 2.70 2.60 1p0aA2 LYS 2 H 0.17 0.53 0.18 -0.55 8.42 8.74 1p0aA2 LYS 2 HA 0.20 0.15 0.82 -0.75 4.32 4.74 1p0aA2 LYS 2 HB2 0.24 0.02 0.02 -0.04 1.87 2.11 1p0aA2 LYS 2 HB3 0.02 -0.06 0.07 -0.04 1.79 1.78 1p0aA2 LYS 2 HG2 0.09 -0.00 0.04 -0.04 1.46 1.55 1p0aA2 LYS 2 HG3 0.16 0.01 -0.03 -0.04 1.46 1.56 1p0aA2 LYS 2 HD2 -0.02 -0.08 -0.22 -0.04 1.69 1.33 1p0aA2 LYS 2 HD3 -0.05 0.15 -0.57 -0.04 1.68 1.17 1p0aA2 LYS 2 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1p0aA2 LYS 2 HE3 0.05 -0.04 -0.04 -0.04 2.99 2.93 1p0aA2 LEU 3 H 0.03 0.19 0.14 -0.55 8.37 8.19 1p0aA2 LEU 3 HA -0.72 0.09 0.56 -0.75 4.35 3.53 1p0aA2 LEU 3 HB2 -0.81 0.03 0.07 -0.04 1.64 0.89 1p0aA2 LEU 3 HB3 -0.35 0.02 0.09 -0.04 1.64 1.37 1p0aA2 LEU 3 HG -1.65 -0.05 -0.12 -0.04 1.64 -0.22 1p0aA2 LEU 3 HD13 -0.47 -0.00 -0.05 -0.04 0.93 0.36 1p0aA2 LEU 3 HD23 -0.40 0.03 -0.19 -0.04 0.89 0.28 1p0aA2 ILE 4 H -0.37 0.52 0.37 -0.55 8.25 8.22 1p0aA2 ILE 4 HA -0.16 0.24 0.99 -0.75 4.18 4.50 1p0aA2 ILE 4 HB -0.15 0.01 0.02 -0.04 1.89 1.73 1p0aA2 ILE 4 HG12 -0.24 0.13 0.00 -0.04 1.49 1.35 1p0aA2 ILE 4 HG13 -0.19 -0.05 -0.10 -0.04 1.21 0.82 1p0aA2 ILE 4 HG23 -0.22 -0.00 -0.27 -0.04 0.93 0.40 1p0aA2 ILE 4 HD13 -0.19 -0.02 -0.11 -0.04 0.88 0.52 1p0aA2 GLY 5 H -0.29 0.14 0.22 -0.55 8.43 7.96 1p0aA2 GLY 5 HA2 -0.15 0.14 0.50 -0.51 4.01 4.00 1p0aA2 GLY 5 HA3 -0.13 0.16 0.47 -0.51 4.01 4.00 1p0aA2 SER 6 H -0.07 0.95 0.33 -0.55 8.46 9.13 1p0aA2 SER 6 HA -0.09 0.07 1.04 -0.75 4.49 4.76 1p0aA2 SER 6 HB2 -0.05 0.04 -0.14 -0.04 3.95 3.77 1p0aA2 SER 6 HB3 -0.00 -0.07 -0.14 -0.04 3.93 3.67 1p0aA2 CYS 7 H 0.02 0.82 0.19 -0.55 8.50 8.98 1p0aA2 CYS 7 HA 0.29 0.09 0.86 -0.75 4.58 5.07 1p0aA2 CYS 7 HB2 0.06 -0.11 -0.11 -0.04 2.97 2.76 1p0aA2 CYS 7 HB3 0.09 0.10 0.10 -0.04 2.97 3.23 1p0aA2 VAL 8 H -0.01 0.17 -0.38 -0.55 8.24 7.47 1p0aA2 VAL 8 HA -0.01 0.22 0.97 -0.75 4.13 4.56 1p0aA2 VAL 8 HB -0.05 -0.09 -0.01 -0.04 2.12 1.94 1p0aA2 VAL 8 HG13 0.00 0.07 -0.08 -0.04 0.97 0.92 1p0aA2 VAL 8 HG23 0.01 0.01 -0.20 -0.04 0.95 0.73 1p0aA2 TRP 9 H 0.19 0.20 0.12 -0.55 7.97 7.93 1p0aA2 TRP 9 HA -0.81 0.04 0.49 -0.75 4.62 3.59 1p0aA2 TRP 9 HB2 -0.17 0.02 0.16 -0.04 3.23 3.20 1p0aA2 TRP 9 HB3 -0.15 0.06 0.04 -0.04 3.23 3.13 1p0aA2 TRP 9 HD1 -0.24 -0.04 0.06 -0.04 7.22 6.96 1p0aA2 TRP 9 HE1 0.05 0.02 -0.01 -0.04 10.20 10.22 1p0aA2 TRP 9 HE3 0.01 0.00 0.01 -0.04 7.59 7.57 1p0aA2 TRP 9 HZ2 0.09 0.01 0.02 -0.04 7.44 7.52 1p0aA2 TRP 9 HZ3 0.06 0.02 0.01 -0.04 7.13 7.17 1p0aA2 TRP 9 HH2 0.06 0.01 0.01 -0.04 7.19 7.24 1p0aA2 GLY 10 H -0.08 0.19 0.18 -0.55 8.43 8.18 1p0aA2 GLY 10 HA2 0.04 0.03 0.35 -0.51 4.01 3.92 1p0aA2 GLY 10 HA3 0.03 0.19 0.75 -0.51 4.01 4.47 1p0aA2 ALA 11 H -0.08 0.27 -0.57 -0.55 8.40 7.47 1p0aA2 ALA 11 HA -0.00 0.07 0.43 -0.75 4.34 4.07 1p0aA2 ALA 11 HB3 -0.03 0.05 -0.02 -0.04 1.41 1.38 1p0aA2 VAL 12 H 0.00 0.15 0.19 -0.55 8.24 8.02 1p0aA2 VAL 12 HA 0.01 0.17 0.46 -0.75 4.13 4.01 1p0aA2 VAL 12 HB -0.00 0.05 0.15 -0.04 2.12 2.28 1p0aA2 VAL 12 HG13 -0.01 0.00 0.05 -0.04 0.97 0.97 1p0aA2 VAL 12 HG23 -0.01 0.02 0.01 -0.04 0.95 0.92 1p0aA2 ASN 13 H -0.00 0.02 -0.16 -0.55 8.53 7.84 1p0aA2 ASN 13 HA -0.03 0.25 0.53 -0.75 4.76 4.76 1p0aA2 ASN 13 HB2 -0.03 -0.05 0.06 -0.04 2.88 2.81 1p0aA2 ASN 13 HB3 -0.06 -0.13 0.26 -0.04 2.79 2.82 1p0aA2 ASN 13 HD21 -0.04 0.06 -0.02 -0.04 7.03 6.99 1p0aA2 ASN 13 HD22 -0.05 -0.04 -0.03 -0.04 7.74 7.58 1p0aA2 TYR 14 H 0.07 0.36 -0.93 -0.55 8.29 7.24 1p0aA2 TYR 14 HA -0.13 0.34 0.70 -0.75 4.56 4.72 1p0aA2 TYR 14 HB2 -0.11 0.13 0.10 -0.04 3.06 3.14 1p0aA2 TYR 14 HB3 -0.14 0.09 0.11 -0.04 2.98 2.99 1p0aA2 TYR 14 HD2 -0.25 0.11 0.05 -0.04 7.15 7.02 1p0aA2 TYR 14 HE2 -0.77 0.03 -0.10 -0.04 6.85 5.97 1p0aA2 THR 15 H -0.28 0.23 0.18 -0.55 8.28 7.86 1p0aA2 THR 15 HA -0.25 0.28 0.61 -0.75 4.39 4.28 1p0aA2 THR 15 HB -0.21 0.02 0.04 -0.04 4.32 4.12 1p0aA2 THR 15 HG23 -0.15 0.04 -0.12 -0.04 1.22 0.95 1p0aA2 SER 16 H -1.74 0.07 -0.43 -0.55 8.46 5.82 1p0aA2 SER 16 HA -1.41 0.02 0.28 -0.75 4.49 2.63 1p0aA2 SER 16 HB2 -0.34 0.29 0.09 -0.04 3.95 3.94 1p0aA2 SER 16 HB3 -0.34 -0.01 0.01 -0.04 3.93 3.56 1p0aA2 ASN 17 H -0.35 0.82 -0.70 -0.55 8.53 7.75 1p0aA2 ASN 17 HA -0.14 0.04 0.48 -0.75 4.76 4.39 1p0aA2 ASN 17 HB2 -0.10 0.21 -0.08 -0.04 2.88 2.87 1p0aA2 ASN 17 HB3 -0.11 0.04 0.04 -0.04 2.79 2.72 1p0aA2 ASN 17 HD21 0.00 0.07 0.01 -0.04 7.03 7.07 1p0aA2 ASN 17 HD22 -0.02 0.02 0.07 -0.04 7.74 7.77 1p0aA2 CYS 18 H -0.09 0.21 -0.01 -0.55 8.50 8.07 1p0aA2 CYS 18 HA -0.13 0.13 0.35 -0.75 4.58 4.18 1p0aA2 CYS 18 HB2 -0.05 -0.08 0.04 -0.04 2.97 2.83 1p0aA2 CYS 18 HB3 -0.10 0.14 -0.07 -0.04 2.97 2.90 1p0aA2 ASN 19 H -0.03 0.11 -0.20 -0.55 8.53 7.86 1p0aA2 ASN 19 HA -0.00 0.01 0.22 -0.75 4.76 4.24 1p0aA2 ASN 19 HB2 0.02 0.16 0.14 -0.04 2.88 3.16 1p0aA2 ASN 19 HB3 0.00 -0.03 0.04 -0.04 2.79 2.77 1p0aA2 ASN 19 HD21 0.03 0.05 0.05 -0.04 7.03 7.12 1p0aA2 ASN 19 HD22 0.03 -0.00 0.05 -0.04 7.74 7.78 1p0aA2 ALA 20 H -0.04 0.05 -0.33 -0.55 8.40 7.53 1p0aA2 ALA 20 HA -0.01 0.12 0.42 -0.75 4.34 4.11 1p0aA2 ALA 20 HB3 -0.04 0.04 0.04 -0.04 1.41 1.40 1p0aA2 GLU 21 H -0.08 0.47 -0.04 -0.55 8.60 8.40 1p0aA2 GLU 21 HA -0.06 0.06 0.39 -0.75 4.29 3.93 1p0aA2 GLU 21 HB2 -0.13 0.08 0.13 -0.04 2.09 2.13 1p0aA2 GLU 21 HB3 -0.12 -0.07 0.16 -0.04 1.99 1.91 1p0aA2 GLU 21 HG2 -0.13 -0.06 -0.06 -0.04 2.34 2.05 1p0aA2 GLU 21 HG3 -0.11 0.03 -0.30 -0.04 2.34 1.91 1p0aA2 CYS 22 H -0.09 0.72 -0.11 -0.55 8.50 8.48 1p0aA2 CYS 22 HA -0.15 0.02 0.39 -0.75 4.58 4.09 1p0aA2 CYS 22 HB2 -0.05 0.06 -0.07 -0.04 2.97 2.86 1p0aA2 CYS 22 HB3 -0.16 -0.02 0.04 -0.04 2.97 2.79 1p0aA2 LYS 23 H 0.01 0.42 -0.26 -0.55 8.42 8.04 1p0aA2 LYS 23 HA 0.08 0.33 0.41 -0.75 4.32 4.38 1p0aA2 LYS 23 HB2 0.02 0.23 0.21 -0.04 1.87 2.29 1p0aA2 LYS 23 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 1p0aA2 LYS 23 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.38 1p0aA2 LYS 23 HG3 0.04 0.15 0.07 -0.04 1.46 1.67 1p0aA2 LYS 23 HD2 0.02 -0.05 0.01 -0.04 1.69 1.63 1p0aA2 LYS 23 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.57 1p0aA2 LYS 23 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1p0aA2 LYS 23 HE3 0.02 0.09 0.05 -0.04 2.99 3.11 1p0aA2 ARG 24 H 0.01 0.57 -0.24 -0.55 8.46 8.25 1p0aA2 ARG 24 HA 0.01 0.01 0.41 -0.75 4.34 4.03 1p0aA2 ARG 24 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.93 1p0aA2 ARG 24 HB3 -0.00 0.09 0.18 -0.04 1.80 2.02 1p0aA2 ARG 24 HG2 0.00 0.04 -0.21 -0.04 1.67 1.45 1p0aA2 ARG 24 HG3 -0.00 -0.04 0.02 -0.04 1.67 1.60 1p0aA2 ARG 24 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.10 1p0aA2 ARG 24 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 1p0aA2 ARG 25 H 0.06 0.53 -0.04 -0.55 8.46 8.45 1p0aA2 ARG 25 HA 0.06 -0.03 0.39 -0.75 4.34 4.01 1p0aA2 ARG 25 HB2 0.29 0.04 0.13 -0.04 1.90 2.31 1p0aA2 ARG 25 HB3 0.25 -0.05 -0.00 -0.04 1.80 1.95 1p0aA2 ARG 25 HG2 0.03 -0.05 0.04 -0.04 1.67 1.65 1p0aA2 ARG 25 HG3 0.01 0.33 0.08 -0.04 1.67 2.05 1p0aA2 ARG 25 HD2 -0.08 -0.05 -0.08 -0.04 3.22 2.97 1p0aA2 ARG 25 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.21 1p0aA2 GLY 26 H 0.18 0.38 -0.26 -0.55 8.43 8.19 1p0aA2 GLY 26 HA2 0.01 0.08 0.21 -0.51 4.01 3.80 1p0aA2 GLY 26 HA3 -0.06 0.11 0.91 -0.51 4.01 4.46 1p0aA2 TYR 27 H 0.22 0.43 0.21 -0.55 8.29 8.60 1p0aA2 TYR 27 HA 0.01 0.18 0.93 -0.75 4.56 4.92 1p0aA2 TYR 27 HB2 0.00 -0.09 -0.13 -0.04 3.06 2.80 1p0aA2 TYR 27 HB3 0.02 0.15 0.07 -0.04 2.98 3.18 1p0aA2 TYR 27 HD2 0.01 0.11 -0.21 -0.04 7.15 7.02 1p0aA2 TYR 27 HE2 0.01 -0.02 -0.12 -0.04 6.85 6.68 1p0aA2 LYS 28 H 0.12 0.26 0.17 -0.55 8.42 8.42 1p0aA2 LYS 28 HA 0.05 0.08 0.39 -0.75 4.32 4.08 1p0aA2 LYS 28 HB2 0.08 -0.03 0.05 -0.04 1.87 1.93 1p0aA2 LYS 28 HB3 0.05 -0.03 0.01 -0.04 1.79 1.79 1p0aA2 LYS 28 HG2 0.04 0.04 0.09 -0.04 1.46 1.59 1p0aA2 LYS 28 HG3 0.04 -0.02 0.00 -0.04 1.46 1.44 1p0aA2 LYS 28 HD2 0.02 -0.03 0.02 -0.04 1.69 1.67 1p0aA2 LYS 28 HD3 0.02 0.04 -0.02 -0.04 1.68 1.68 1p0aA2 LYS 28 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 1p0aA2 LYS 28 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1p0aA2 GLY 29 H 0.12 0.20 -0.10 -0.55 8.43 8.10 1p0aA2 GLY 29 HA2 0.05 0.20 0.38 -0.51 4.01 4.13 1p0aA2 GLY 29 HA3 0.07 0.02 0.40 -0.51 4.01 3.98 1p0aA2 GLY 30 H 0.07 0.32 0.21 -0.55 8.43 8.48 1p0aA2 GLY 30 HA2 -0.03 0.11 0.57 -0.51 4.01 4.15 1p0aA2 GLY 30 HA3 -0.04 -0.00 0.11 -0.51 4.01 3.57 1p0aA2 HIS 31 H -0.32 0.40 0.19 -0.55 8.41 8.13 1p0aA2 HIS 31 HA 0.04 0.10 0.69 -0.75 4.63 4.70 1p0aA2 HIS 31 HB2 0.02 0.04 0.19 -0.04 3.26 3.48 1p0aA2 HIS 31 HB3 0.02 0.04 -0.08 -0.04 3.20 3.13 1p0aA2 HIS 31 HD2 -0.00 0.12 -0.13 -0.04 6.97 6.90 1p0aA2 HIS 31 HE1 -0.01 -0.02 -0.11 -0.04 7.75 7.57 1p0aA2 CYS 32 H -0.06 -0.06 0.12 -0.55 8.50 7.95 1p0aA2 CYS 32 HA 0.00 -0.15 0.39 -0.75 4.58 4.07 1p0aA2 CYS 32 HB2 0.11 0.32 -0.09 -0.04 2.97 3.26 1p0aA2 CYS 32 HB3 0.10 -0.10 0.19 -0.04 2.97 3.11 1p0aA2 GLY 33 H 0.13 -0.01 0.12 -0.55 8.43 8.13 1p0aA2 GLY 33 HA2 0.41 0.15 0.94 -0.51 4.01 5.00 1p0aA2 GLY 33 HA3 0.29 0.06 0.53 -0.51 4.01 4.38 1p0aA2 SER 34 H 0.07 0.69 0.35 -0.55 8.46 9.03 1p0aA2 SER 34 HA -0.05 0.16 0.49 -0.75 4.49 4.32 1p0aA2 SER 34 HB2 -0.45 -0.06 0.01 -0.04 3.95 3.41 1p0aA2 SER 34 HB3 -0.75 -0.18 0.24 -0.04 3.93 3.21 1p0aA2 PHE 35 H -0.63 0.20 0.15 -0.55 8.34 7.50 1p0aA2 PHE 35 HA 0.04 0.10 0.37 -0.75 4.62 4.38 1p0aA2 PHE 35 HB2 0.02 0.06 0.03 -0.04 3.15 3.22 1p0aA2 PHE 35 HB3 0.02 0.03 0.11 -0.04 3.06 3.19 1p0aA2 PHE 35 HD2 0.01 0.05 -0.06 -0.04 7.28 7.24 1p0aA2 PHE 35 HE2 -0.01 0.03 0.01 -0.04 7.38 7.38 1p0aA2 PHE 35 HZ -0.01 0.04 0.01 -0.04 7.32 7.31 1p0aA2 LEU 36 H -0.21 0.01 -0.27 -0.55 8.37 7.36 1p0aA2 LEU 36 HA 0.21 0.11 0.44 -0.75 4.35 4.36 1p0aA2 LEU 36 HB2 0.06 0.04 -0.04 -0.04 1.64 1.67 1p0aA2 LEU 36 HB3 0.14 0.03 0.07 -0.04 1.64 1.83 1p0aA2 LEU 36 HG -0.34 -0.09 0.03 -0.04 1.64 1.21 1p0aA2 LEU 36 HD13 -0.09 -0.07 -0.02 -0.04 0.93 0.72 1p0aA2 LEU 36 HD23 -0.14 0.02 -0.02 -0.04 0.89 0.71 1p0aA2 ASN 37 H 0.07 0.17 -0.25 -0.55 8.53 7.97 1p0aA2 ASN 37 HA 0.11 0.10 0.37 -0.75 4.76 4.59 1p0aA2 ASN 37 HB2 0.15 -0.08 0.07 -0.04 2.88 2.98 1p0aA2 ASN 37 HB3 0.15 0.30 0.08 -0.04 2.79 3.28 1p0aA2 ASN 37 HD21 0.21 0.14 -0.22 -0.04 7.03 7.12 1p0aA2 ASN 37 HD22 0.38 0.03 -0.12 -0.04 7.74 7.99 1p0aA2 VAL 38 H 0.08 0.21 0.08 -0.55 8.24 8.06 1p0aA2 VAL 38 HA 0.10 0.16 0.75 -0.75 4.13 4.39 1p0aA2 VAL 38 HB 0.06 -0.03 0.13 -0.04 2.12 2.24 1p0aA2 VAL 38 HG13 0.07 0.03 -0.04 -0.04 0.97 1.00 1p0aA2 VAL 38 HG23 0.04 -0.01 0.01 -0.04 0.95 0.94 1p0aA2 ASN 39 H 0.15 0.13 -0.66 -0.55 8.53 7.61 1p0aA2 ASN 39 HA -0.15 0.07 0.67 -0.75 4.76 4.60 1p0aA2 ASN 39 HB2 -0.42 0.00 -0.09 -0.04 2.88 2.34 1p0aA2 ASN 39 HB3 -0.70 0.13 -0.01 -0.04 2.79 2.17 1p0aA2 ASN 39 HD21 -0.29 0.11 -0.02 -0.04 7.03 6.79 1p0aA2 ASN 39 HD22 -0.11 -0.00 -0.05 -0.04 7.74 7.54 1p0aA2 CYS 40 H -0.28 0.69 -0.18 -0.55 8.50 8.18 1p0aA2 CYS 40 HA -0.11 -0.01 0.45 -0.75 4.58 4.17 1p0aA2 CYS 40 HB2 -0.11 0.05 -0.37 -0.04 2.97 2.50 1p0aA2 CYS 40 HB3 -0.21 -0.16 -0.03 -0.04 2.97 2.53 1p0aA2 TRP 41 H 0.03 0.31 0.07 -0.55 7.97 7.83 1p0aA2 TRP 41 HA -0.14 0.20 0.71 -0.75 4.62 4.64 1p0aA2 TRP 41 HB2 -0.30 0.20 0.07 -0.04 3.23 3.16 1p0aA2 TRP 41 HB3 -0.14 0.01 -0.25 -0.04 3.23 2.81 1p0aA2 TRP 41 HD1 -0.09 0.23 -0.09 -0.04 7.22 7.23 1p0aA2 TRP 41 HE1 -0.03 -0.11 -0.09 -0.04 10.20 9.92 1p0aA2 TRP 41 HE3 -0.05 0.01 -0.62 -0.04 7.59 6.89 1p0aA2 TRP 41 HZ2 -0.01 -0.03 -0.09 -0.04 7.44 7.26 1p0aA2 TRP 41 HZ3 -0.01 0.10 -0.04 -0.04 7.13 7.14 1p0aA2 TRP 41 HH2 -0.01 0.01 -0.05 -0.04 7.19 7.11 1p0aA2 CYS 42 H -0.03 0.85 0.22 -0.55 8.50 8.99 1p0aA2 CYS 42 HA -0.16 0.06 0.77 -0.75 4.58 4.50 1p0aA2 CYS 42 HB2 -0.49 0.09 0.19 -0.04 2.97 2.72 1p0aA2 CYS 42 HB3 -1.04 0.08 -0.03 -0.04 2.97 1.94 1p0aA2 GLU 43 H 0.01 0.40 0.18 -0.55 8.60 8.64 1p0aA2 GLU 43 HA 0.12 0.03 0.38 -0.75 4.29 4.06 1p0aA2 GLU 43 HB2 0.11 -0.14 -0.04 -0.04 2.09 1.99 1p0aA2 GLU 43 HB3 0.12 0.06 -0.08 -0.04 1.99 2.05 1p0aA2 GLU 43 HG2 0.29 0.07 -0.12 -0.04 2.34 2.54 1p0aA2 GLU 43 HG3 0.09 -0.07 -0.22 -0.04 2.34 2.10 1p0aA2 THR 44 H 0.13 0.18 0.16 -0.55 8.28 8.20 1p0aA2 THR 44 HA 0.11 0.06 0.29 -0.75 4.39 4.09 1p0aA2 THR 44 HB 0.43 0.12 -0.24 -0.04 4.32 4.59 1p0aA2 THR 44 HG23 0.27 0.01 -0.05 -0.04 1.22 1.41