============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 3 1.000 -3.088 13.621 10.216 -99.200 -91.000 HIS 15 0.900 -9.774 12.352 17.017 -99.200 -91.000 TYR 20 0.840 -11.385 21.656 24.757 -99.200 -91.000 TYR 23 0.840 -7.689 29.601 22.216 -99.200 -91.000 TRP 28 1.040 -7.624 24.061 18.336 -99.200 -91.000 TRP6 28 1.020 -6.284 23.674 20.246 -99.200 -91.000 PHE 34 1.000 2.953 28.904 10.274 -99.200 -91.000 PHE 38 1.000 -0.493 21.112 8.379 -99.200 -91.000 TYR 53 0.840 9.046 13.650 22.888 -99.200 -91.000 TRP 62 1.040 5.927 22.204 32.843 -99.200 -91.000 TRP6 62 1.020 5.253 22.808 35.023 -99.200 -91.000 TRP 63 1.040 2.342 20.074 28.979 -99.200 -91.000 TRP6 63 1.020 0.485 20.572 30.340 -99.200 -91.000 TRP 108 1.040 0.882 24.167 21.320 -99.200 -91.000 TRP6 108 1.020 -1.136 23.984 22.543 -99.200 -91.000 TRP 111 1.040 -2.549 30.220 18.214 -99.200 -91.000 TRP6 111 1.020 -3.085 31.700 19.963 -99.200 -91.000 TRP 123 1.040 -3.541 28.673 8.771 -99.200 -91.000 TRP6 123 1.020 -1.803 27.671 7.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lpiA1 LYS 1 HA -0.02 -0.06 0.22 -0.75 4.32 3.71 1lpiA1 LYS 1 HB2 -0.08 -0.03 0.06 -0.04 1.87 1.78 1lpiA1 LYS 1 HB3 -0.02 -0.01 0.08 -0.04 1.79 1.79 1lpiA1 LYS 1 HG2 -0.34 -0.03 -0.56 -0.04 1.46 0.49 1lpiA1 LYS 1 HG3 -0.24 0.03 -0.11 -0.04 1.46 1.10 1lpiA1 LYS 1 HD2 -0.26 -0.04 0.00 -0.04 1.69 1.36 1lpiA1 LYS 1 HD3 -0.59 0.08 0.00 -0.04 1.68 1.13 1lpiA1 LYS 1 HE2 -1.17 -0.04 -0.10 -0.04 2.99 1.64 1lpiA1 LYS 1 HE3 -0.40 0.01 -0.03 -0.04 2.99 2.53 1lpiA1 VAL 2 H -0.02 0.10 0.11 -0.55 8.24 7.88 1lpiA1 VAL 2 HA 0.14 0.30 1.12 -0.75 4.13 4.93 1lpiA1 VAL 2 HB 0.04 -0.09 0.14 -0.04 2.12 2.17 1lpiA1 VAL 2 HG13 0.14 0.04 -0.10 -0.04 0.97 1.00 1lpiA1 VAL 2 HG23 0.05 -0.02 -0.04 -0.04 0.95 0.90 1lpiA1 PHE 3 H 0.35 0.80 0.33 -0.55 8.34 9.26 1lpiA1 PHE 3 HA -0.04 0.02 0.58 -0.75 4.62 4.42 1lpiA1 PHE 3 HB2 -0.09 0.07 0.15 -0.04 3.15 3.24 1lpiA1 PHE 3 HB3 -0.23 0.07 -0.02 -0.04 3.06 2.83 1lpiA1 PHE 3 HD2 -0.05 0.02 -0.12 -0.04 7.28 7.09 1lpiA1 PHE 3 HE2 -0.04 0.05 -0.03 -0.04 7.38 7.32 1lpiA1 PHE 3 HZ -0.04 0.01 0.06 -0.04 7.32 7.31 1lpiA1 GLY 4 H -0.01 0.06 0.18 -0.55 8.43 8.11 1lpiA1 GLY 4 HA2 -0.01 0.23 0.75 -0.51 4.01 4.46 1lpiA1 GLY 4 HA3 -0.02 -0.02 0.36 -0.51 4.01 3.83 1lpiA1 ARG 5 H -0.05 0.21 0.13 -0.55 8.46 8.20 1lpiA1 ARG 5 HA -0.58 0.13 0.34 -0.75 4.34 3.47 1lpiA1 ARG 5 HB2 0.16 0.07 0.14 -0.04 1.90 2.23 1lpiA1 ARG 5 HB3 0.05 -0.10 0.19 -0.04 1.80 1.90 1lpiA1 ARG 5 HG2 0.14 0.06 -0.11 -0.04 1.67 1.72 1lpiA1 ARG 5 HG3 0.32 -0.03 0.04 -0.04 1.67 1.96 1lpiA1 ARG 5 HD2 0.36 0.09 0.05 -0.04 3.22 3.68 1lpiA1 ARG 5 HD3 0.39 -0.03 0.02 -0.04 3.22 3.56 1lpiA1 CYS 6 H -0.01 0.15 0.02 -0.55 8.50 8.11 1lpiA1 CYS 6 HA 0.01 0.10 0.43 -0.75 4.58 4.37 1lpiA1 CYS 6 HB2 0.01 -0.01 0.06 -0.04 2.97 2.99 1lpiA1 CYS 6 HB3 0.01 0.00 0.01 -0.04 2.97 2.96 1lpiA1 GLU 7 H -0.01 0.04 -0.39 -0.55 8.60 7.70 1lpiA1 GLU 7 HA 0.04 0.08 0.43 -0.75 4.29 4.09 1lpiA1 GLU 7 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 1lpiA1 GLU 7 HB3 0.10 0.08 0.11 -0.04 1.99 2.23 1lpiA1 GLU 7 HG2 0.31 0.01 -0.16 -0.04 2.34 2.46 1lpiA1 GLU 7 HG3 0.05 0.02 0.06 -0.04 2.34 2.42 1lpiA1 LEU 8 H -0.06 0.54 -0.20 -0.55 8.37 8.11 1lpiA1 LEU 8 HA -0.30 0.03 0.52 -0.75 4.35 3.84 1lpiA1 LEU 8 HB2 -0.37 0.08 0.06 -0.04 1.64 1.36 1lpiA1 LEU 8 HB3 -0.35 0.15 0.13 -0.04 1.64 1.53 1lpiA1 LEU 8 HG -0.25 -0.08 -0.24 -0.04 1.64 1.03 1lpiA1 LEU 8 HD13 -0.79 -0.01 0.01 -0.04 0.93 0.09 1lpiA1 LEU 8 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.65 1lpiA1 ALA 9 H -0.08 0.63 -0.01 -0.55 8.40 8.39 1lpiA1 ALA 9 HA -0.02 -0.04 0.41 -0.75 4.34 3.94 1lpiA1 ALA 9 HB3 0.02 0.04 0.07 -0.04 1.41 1.51 1lpiA1 ALA 10 H -0.00 0.61 -0.24 -0.55 8.40 8.23 1lpiA1 ALA 10 HA 0.00 -0.02 0.41 -0.75 4.34 3.98 1lpiA1 ALA 10 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 1lpiA1 ALA 11 H 0.01 0.54 -0.08 -0.55 8.40 8.32 1lpiA1 ALA 11 HA 0.08 0.03 0.44 -0.75 4.34 4.13 1lpiA1 ALA 11 HB3 0.00 0.00 0.12 -0.04 1.41 1.50 1lpiA1 MET 12 H -0.10 0.75 -0.13 -0.55 8.47 8.45 1lpiA1 MET 12 HA -0.14 0.05 0.38 -0.75 4.52 4.06 1lpiA1 MET 12 HB2 -0.10 0.07 0.08 -0.04 2.15 2.16 1lpiA1 MET 12 HB3 -0.23 -0.09 -0.05 -0.04 2.03 1.62 1lpiA1 MET 12 HG2 -0.26 -0.03 -0.06 -0.04 2.63 2.23 1lpiA1 MET 12 HG3 -0.23 0.18 0.01 -0.04 2.56 2.48 1lpiA1 MET 12 HE3 -0.16 0.03 -0.13 -0.04 2.10 1.79 1lpiA1 LYS 13 H -0.04 0.65 -0.11 -0.55 8.42 8.38 1lpiA1 LYS 13 HA -0.03 -0.20 0.47 -0.75 4.32 3.80 1lpiA1 LYS 13 HB2 0.00 -0.09 0.13 -0.04 1.87 1.87 1lpiA1 LYS 13 HB3 -0.01 0.19 0.23 -0.04 1.79 2.17 1lpiA1 LYS 13 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.38 1lpiA1 LYS 13 HG3 -0.02 0.03 -0.29 -0.04 1.46 1.14 1lpiA1 LYS 13 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1lpiA1 LYS 13 HD3 0.02 -0.05 0.02 -0.04 1.68 1.62 1lpiA1 LYS 13 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 1lpiA1 LYS 13 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 1lpiA1 ARG 14 H -0.02 0.61 -0.16 -0.55 8.46 8.34 1lpiA1 ARG 14 HA -0.08 0.01 0.43 -0.75 4.34 3.95 1lpiA1 ARG 14 HB2 -0.04 -0.00 0.13 -0.04 1.90 1.95 1lpiA1 ARG 14 HB3 -0.02 0.15 0.17 -0.04 1.80 2.06 1lpiA1 ARG 14 HG2 -0.41 -0.00 -0.19 -0.04 1.67 1.03 1lpiA1 ARG 14 HG3 -0.15 -0.02 0.08 -0.04 1.67 1.53 1lpiA1 ARG 14 HD2 -0.09 -0.02 0.00 -0.04 3.22 3.07 1lpiA1 ARG 14 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 1lpiA1 HIS 15 H 0.03 0.32 -0.37 -0.55 8.41 7.85 1lpiA1 HIS 15 HA -0.09 0.11 0.61 -0.75 4.63 4.50 1lpiA1 HIS 15 HB2 -0.18 0.03 0.11 -0.04 3.26 3.19 1lpiA1 HIS 15 HB3 -0.18 -0.05 0.12 -0.04 3.20 3.04 1lpiA1 HIS 15 HD2 -0.08 0.02 0.02 -0.04 6.97 6.88 1lpiA1 HIS 15 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.63 1lpiA1 GLY 16 H -0.07 0.40 -0.51 -0.55 8.43 7.70 1lpiA1 GLY 16 HA2 -0.04 0.04 0.27 -0.51 4.01 3.77 1lpiA1 GLY 16 HA3 -0.06 0.08 0.40 -0.51 4.01 3.92 1lpiA1 LEU 17 H -0.17 0.54 -0.02 -0.55 8.37 8.17 1lpiA1 LEU 17 HA -0.41 0.17 0.49 -0.75 4.35 3.84 1lpiA1 LEU 17 HB2 -0.40 -0.01 -0.11 -0.04 1.64 1.08 1lpiA1 LEU 17 HB3 -1.07 -0.09 -0.09 -0.04 1.64 0.35 1lpiA1 LEU 17 HG -0.53 0.07 -0.13 -0.04 1.64 1.01 1lpiA1 LEU 17 HD13 -0.92 -0.03 -0.07 -0.04 0.93 -0.13 1lpiA1 LEU 17 HD23 -1.23 0.03 -0.11 -0.04 0.89 -0.46 1lpiA1 ASP 18 H -0.03 0.11 -0.13 -0.55 8.40 7.81 1lpiA1 ASP 18 HA 0.15 -0.12 0.39 -0.75 4.63 4.29 1lpiA1 ASP 18 HB2 0.04 -0.04 0.12 -0.04 2.71 2.79 1lpiA1 ASP 18 HB3 0.04 0.11 0.11 -0.04 2.70 2.92 1lpiA1 ASN 19 H 0.25 0.14 0.27 -0.55 8.53 8.64 1lpiA1 ASN 19 HA 0.17 -0.02 -0.23 -0.75 4.76 3.93 1lpiA1 ASN 19 HB2 0.08 0.27 -0.03 -0.04 2.88 3.15 1lpiA1 ASN 19 HB3 0.06 -0.04 0.11 -0.04 2.79 2.88 1lpiA1 ASN 19 HD21 0.05 -0.03 -0.07 -0.04 7.03 6.94 1lpiA1 ASN 19 HD22 0.04 0.08 -0.09 -0.04 7.74 7.73 1lpiA1 TYR 20 H 0.37 0.62 -0.24 -0.55 8.29 8.49 1lpiA1 TYR 20 HA 0.08 0.05 0.37 -0.75 4.56 4.30 1lpiA1 TYR 20 HB2 -0.06 0.26 0.11 -0.04 3.06 3.33 1lpiA1 TYR 20 HB3 0.07 -0.06 0.12 -0.04 2.98 3.06 1lpiA1 TYR 20 HD2 0.08 0.02 -0.10 -0.04 7.15 7.11 1lpiA1 TYR 20 HE2 0.02 0.06 -0.02 -0.04 6.85 6.87 1lpiA1 ARG 21 H -0.39 0.17 0.21 -0.55 8.46 7.90 1lpiA1 ARG 21 HA -0.12 0.04 0.33 -0.75 4.34 3.83 1lpiA1 ARG 21 HB2 0.36 0.15 0.06 -0.04 1.90 2.43 1lpiA1 ARG 21 HB3 0.15 -0.00 0.21 -0.04 1.80 2.11 1lpiA1 ARG 21 HG2 -0.33 -0.03 -0.23 -0.04 1.67 1.05 1lpiA1 ARG 21 HG3 0.12 0.07 -0.16 -0.04 1.67 1.66 1lpiA1 ARG 21 HD2 -0.07 0.03 0.04 -0.04 3.22 3.19 1lpiA1 ARG 21 HD3 -0.22 -0.03 0.11 -0.04 3.22 3.03 1lpiA1 GLY 22 H 0.03 0.63 -0.34 -0.55 8.43 8.21 1lpiA1 GLY 22 HA2 -0.01 0.00 0.22 -0.51 4.01 3.71 1lpiA1 GLY 22 HA3 -0.10 0.07 0.34 -0.51 4.01 3.81 1lpiA1 TYR 23 H 0.32 0.53 -0.74 -0.55 8.29 7.85 1lpiA1 TYR 23 HA -0.02 0.10 0.85 -0.75 4.56 4.73 1lpiA1 TYR 23 HB2 0.03 0.17 0.07 -0.04 3.06 3.29 1lpiA1 TYR 23 HB3 -0.52 -0.08 -0.02 -0.04 2.98 2.31 1lpiA1 TYR 23 HD2 -0.17 0.07 -0.03 -0.04 7.15 6.98 1lpiA1 TYR 23 HE2 -0.23 0.04 0.04 -0.04 6.85 6.66 1lpiA1 SER 24 H 0.10 0.17 0.11 -0.55 8.46 8.29 1lpiA1 SER 24 HA 0.17 0.03 0.50 -0.75 4.49 4.45 1lpiA1 SER 24 HB2 0.11 -0.04 0.12 -0.04 3.95 4.10 1lpiA1 SER 24 HB3 0.09 0.16 0.09 -0.04 3.93 4.22 1lpiA1 LEU 25 H 0.17 0.18 0.17 -0.55 8.37 8.34 1lpiA1 LEU 25 HA 0.37 0.13 0.26 -0.75 4.35 4.35 1lpiA1 LEU 25 HB2 0.12 0.01 0.14 -0.04 1.64 1.88 1lpiA1 LEU 25 HB3 0.12 0.02 0.03 -0.04 1.64 1.77 1lpiA1 LEU 25 HG 0.10 -0.02 -0.08 -0.04 1.64 1.60 1lpiA1 LEU 25 HD13 0.05 -0.00 -0.09 -0.04 0.93 0.85 1lpiA1 LEU 25 HD23 0.05 0.08 0.00 -0.04 0.89 0.97 1lpiA1 GLY 26 H 0.16 0.08 -0.24 -0.55 8.43 7.88 1lpiA1 GLY 26 HA2 0.24 0.07 0.28 -0.51 4.01 4.09 1lpiA1 GLY 26 HA3 0.21 0.07 0.02 -0.51 4.01 3.80 1lpiA1 ASN 27 H 0.11 0.32 -0.43 -0.55 8.53 7.99 1lpiA1 ASN 27 HA 0.18 0.04 0.36 -0.75 4.76 4.59 1lpiA1 ASN 27 HB2 -0.24 0.25 0.01 -0.04 2.88 2.86 1lpiA1 ASN 27 HB3 -0.39 0.00 -0.08 -0.04 2.79 2.28 1lpiA1 ASN 27 HD21 0.19 0.03 0.05 -0.04 7.03 7.27 1lpiA1 ASN 27 HD22 0.13 -0.02 0.08 -0.04 7.74 7.89 1lpiA1 TRP 28 H 0.05 0.32 -0.16 -0.55 7.97 7.63 1lpiA1 TRP 28 HA -0.35 0.06 0.34 -0.75 4.62 3.92 1lpiA1 TRP 28 HB2 -0.13 0.05 0.04 -0.04 3.23 3.15 1lpiA1 TRP 28 HB3 -0.24 -0.01 -0.05 -0.04 3.23 2.89 1lpiA1 TRP 28 HD1 -0.03 -0.10 -0.30 -0.04 7.22 6.75 1lpiA1 TRP 28 HE1 0.04 0.18 0.03 -0.04 10.20 10.41 1lpiA1 TRP 28 HE3 -0.63 -0.04 -0.04 -0.04 7.59 6.85 1lpiA1 TRP 28 HZ2 -0.03 0.13 -0.06 -0.04 7.44 7.45 1lpiA1 TRP 28 HZ3 -0.96 -0.01 -0.08 -0.04 7.13 6.05 1lpiA1 TRP 28 HH2 -0.18 0.05 -0.13 -0.04 7.19 6.89 1lpiA1 VAL 29 H 0.10 0.47 -0.17 -0.55 8.24 8.09 1lpiA1 VAL 29 HA 0.01 0.05 0.43 -0.75 4.13 3.87 1lpiA1 VAL 29 HB 0.11 0.05 0.03 -0.04 2.12 2.27 1lpiA1 VAL 29 HG13 0.13 0.04 -0.10 -0.04 0.97 1.00 1lpiA1 VAL 29 HG23 0.05 0.01 -0.10 -0.04 0.95 0.87 1lpiA1 CYS 30 H -0.26 0.58 -0.10 -0.55 8.50 8.17 1lpiA1 CYS 30 HA -1.75 0.03 0.45 -0.75 4.58 2.55 1lpiA1 CYS 30 HB2 -0.55 0.05 0.15 -0.04 2.97 2.58 1lpiA1 CYS 30 HB3 -0.10 0.07 0.14 -0.04 2.97 3.04 1lpiA1 ALA 31 H -0.17 0.50 -0.26 -0.55 8.40 7.92 1lpiA1 ALA 31 HA -0.00 -0.02 0.28 -0.75 4.34 3.84 1lpiA1 ALA 31 HB3 -0.34 0.03 0.07 -0.04 1.41 1.13 1lpiA1 ALA 32 H -0.18 0.49 -0.19 -0.55 8.40 7.98 1lpiA1 ALA 32 HA -0.11 0.22 0.50 -0.75 4.34 4.19 1lpiA1 ALA 32 HB3 0.02 -0.00 0.08 -0.04 1.41 1.46 1lpiA1 LYS 33 H -0.47 0.63 -0.18 -0.55 8.42 7.84 1lpiA1 LYS 33 HA -1.44 -0.07 0.41 -0.75 4.32 2.46 1lpiA1 LYS 33 HB2 -1.24 -0.03 0.09 -0.04 1.87 0.64 1lpiA1 LYS 33 HB3 -1.39 0.16 0.21 -0.04 1.79 0.74 1lpiA1 LYS 33 HG2 -1.30 -0.03 -0.04 -0.04 1.46 0.05 1lpiA1 LYS 33 HG3 -1.54 0.05 -0.37 -0.04 1.46 -0.44 1lpiA1 LYS 33 HD2 -0.69 -0.04 -0.01 -0.04 1.69 0.91 1lpiA1 LYS 33 HD3 -0.99 -0.02 -0.02 -0.04 1.68 0.61 1lpiA1 LYS 33 HE2 0.16 -0.02 -0.03 -0.04 2.99 3.06 1lpiA1 LYS 33 HE3 -0.13 0.02 -0.06 -0.04 2.99 2.78 1lpiA1 PHE 34 H -0.49 0.57 -0.11 -0.55 8.34 7.76 1lpiA1 PHE 34 HA -0.14 0.08 0.48 -0.75 4.62 4.29 1lpiA1 PHE 34 HB2 -0.12 0.04 -0.01 -0.04 3.15 3.02 1lpiA1 PHE 34 HB3 -0.06 -0.05 -0.00 -0.04 3.06 2.91 1lpiA1 PHE 34 HD2 -0.11 0.01 -0.09 -0.04 7.28 7.05 1lpiA1 PHE 34 HE2 0.15 -0.01 -0.05 -0.04 7.38 7.43 1lpiA1 PHE 34 HZ 0.31 -0.02 -0.03 -0.04 7.32 7.54 1lpiA1 GLU 35 H -0.06 0.58 -0.19 -0.55 8.60 8.39 1lpiA1 GLU 35 HA 0.08 0.03 0.59 -0.75 4.29 4.23 1lpiA1 GLU 35 HB2 0.01 0.12 0.08 -0.04 2.09 2.26 1lpiA1 GLU 35 HB3 0.11 -0.05 -0.21 -0.04 1.99 1.80 1lpiA1 GLU 35 HG2 0.09 0.03 -0.01 -0.04 2.34 2.41 1lpiA1 GLU 35 HG3 0.10 -0.03 -0.11 -0.04 2.34 2.26 1lpiA1 SER 36 H -0.09 0.38 -0.04 -0.55 8.46 8.16 1lpiA1 SER 36 HA 0.01 0.21 0.92 -0.75 4.49 4.87 1lpiA1 SER 36 HB2 0.04 0.06 0.02 -0.04 3.95 4.03 1lpiA1 SER 36 HB3 0.03 0.06 -0.25 -0.04 3.93 3.73 1lpiA1 ASN 37 H -0.18 0.46 0.10 -0.55 8.53 8.36 1lpiA1 ASN 37 HA -0.41 0.11 0.44 -0.75 4.76 4.15 1lpiA1 ASN 37 HB2 -0.05 0.01 -0.14 -0.04 2.88 2.65 1lpiA1 ASN 37 HB3 -0.02 0.08 0.14 -0.04 2.79 2.96 1lpiA1 ASN 37 HD21 0.02 -0.04 0.03 -0.04 7.03 6.99 1lpiA1 ASN 37 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 1lpiA1 PHE 38 H -0.11 0.25 -0.30 -0.55 8.34 7.62 1lpiA1 PHE 38 HA -0.03 -0.03 0.17 -0.75 4.62 3.98 1lpiA1 PHE 38 HB2 0.04 0.37 0.07 -0.04 3.15 3.59 1lpiA1 PHE 38 HB3 0.11 -0.13 0.22 -0.04 3.06 3.23 1lpiA1 PHE 38 HD2 -0.03 0.05 -0.14 -0.04 7.28 7.12 1lpiA1 PHE 38 HE2 -0.07 0.02 -0.02 -0.04 7.38 7.27 1lpiA1 PHE 38 HZ -0.09 -0.00 -0.04 -0.04 7.32 7.15 1lpiA1 ASN 39 H 0.09 0.39 -0.39 -0.55 8.53 8.08 1lpiA1 ASN 39 HA 0.14 0.27 0.90 -0.75 4.76 5.32 1lpiA1 ASN 39 HB2 0.08 0.06 -0.03 -0.04 2.88 2.95 1lpiA1 ASN 39 HB3 0.06 0.15 0.14 -0.04 2.79 3.10 1lpiA1 ASN 39 HD21 0.04 -0.00 -0.12 -0.04 7.03 6.91 1lpiA1 ASN 39 HD22 0.04 0.07 -0.06 -0.04 7.74 7.75 1lpiA1 THR 40 H 0.15 0.79 0.27 -0.55 8.28 8.94 1lpiA1 THR 40 HA 0.09 -0.14 0.46 -0.75 4.39 4.05 1lpiA1 THR 40 HB 0.09 0.05 -0.10 -0.04 4.32 4.32 1lpiA1 THR 40 HG23 0.25 -0.02 0.04 -0.04 1.22 1.45 1lpiA1 GLN 41 H 0.07 0.04 -0.44 -0.55 8.47 7.59 1lpiA1 GLN 41 HA 0.07 0.18 0.73 -0.75 4.36 4.59 1lpiA1 GLN 41 HB2 0.05 -0.03 -0.02 -0.04 2.15 2.10 1lpiA1 GLN 41 HB3 0.05 -0.05 0.10 -0.04 2.02 2.08 1lpiA1 GLN 41 HG2 0.05 0.12 -0.06 -0.04 2.40 2.47 1lpiA1 GLN 41 HG3 0.05 0.12 -0.06 -0.04 2.39 2.46 1lpiA1 GLN 41 HE21 0.02 -0.06 -0.01 -0.04 6.97 6.87 1lpiA1 GLN 41 HE22 0.03 0.07 -0.02 -0.04 7.69 7.72 1lpiA1 ALA 42 H 0.06 0.31 -0.34 -0.55 8.40 7.88 1lpiA1 ALA 42 HA 0.02 0.01 0.43 -0.75 4.34 4.06 1lpiA1 ALA 42 HB3 0.03 0.05 0.03 -0.04 1.41 1.48 1lpiA1 THR 43 H -0.01 0.21 0.25 -0.55 8.28 8.18 1lpiA1 THR 43 HA -0.15 0.36 0.90 -0.75 4.39 4.74 1lpiA1 THR 43 HB -0.24 -0.06 -0.01 -0.04 4.32 3.98 1lpiA1 THR 43 HG23 -0.04 0.02 -0.14 -0.04 1.22 1.03 1lpiA1 ASN 44 H -0.16 0.46 0.22 -0.55 8.53 8.51 1lpiA1 ASN 44 HA -0.05 0.16 0.75 -0.75 4.76 4.87 1lpiA1 ASN 44 HB2 -0.02 -0.06 0.04 -0.04 2.88 2.80 1lpiA1 ASN 44 HB3 -0.01 0.05 -0.01 -0.04 2.79 2.78 1lpiA1 ASN 44 HD21 0.01 0.04 -0.14 -0.04 7.03 6.90 1lpiA1 ASN 44 HD22 0.00 -0.05 -0.30 -0.04 7.74 7.35 1lpiA1 ARG 45 H -0.04 0.17 0.12 -0.55 8.46 8.16 1lpiA1 ARG 45 HA -0.04 0.09 0.76 -0.75 4.34 4.39 1lpiA1 ARG 45 HB2 -0.03 -0.02 0.06 -0.04 1.90 1.87 1lpiA1 ARG 45 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.81 1lpiA1 ARG 45 HG2 -0.00 -0.04 -0.06 -0.04 1.67 1.53 1lpiA1 ARG 45 HG3 -0.00 0.18 -0.07 -0.04 1.67 1.74 1lpiA1 ARG 45 HD2 0.01 0.14 -0.12 -0.04 3.22 3.20 1lpiA1 ARG 45 HD3 -0.01 -0.10 -0.06 -0.04 3.22 3.00 1lpiA1 ASN 46 H 0.00 0.75 0.27 -0.55 8.53 9.01 1lpiA1 ASN 46 HA 0.01 0.21 0.84 -0.75 4.76 5.08 1lpiA1 ASN 46 HB2 0.03 -0.05 0.01 -0.04 2.88 2.82 1lpiA1 ASN 46 HB3 0.03 -0.10 0.09 -0.04 2.79 2.77 1lpiA1 ASN 46 HD21 0.05 0.06 -0.15 -0.04 7.03 6.94 1lpiA1 ASN 46 HD22 0.06 -0.12 -0.19 -0.04 7.74 7.44 1lpiA1 THR 47 H 0.01 0.18 0.16 -0.55 8.28 8.08 1lpiA1 THR 47 HA 0.01 0.15 0.40 -0.75 4.39 4.19 1lpiA1 THR 47 HB 0.01 0.05 0.11 -0.04 4.32 4.45 1lpiA1 THR 47 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 1lpiA1 ASP 48 H 0.02 -0.00 -0.22 -0.55 8.40 7.65 1lpiA1 ASP 48 HA 0.01 0.18 0.51 -0.75 4.63 4.58 1lpiA1 ASP 48 HB2 0.01 0.09 0.15 -0.04 2.71 2.91 1lpiA1 ASP 48 HB3 0.02 -0.00 0.08 -0.04 2.70 2.76 1lpiA1 GLY 49 H 0.01 0.46 -0.64 -0.55 8.43 7.72 1lpiA1 GLY 49 HA2 0.01 0.04 0.33 -0.51 4.01 3.87 1lpiA1 GLY 49 HA3 0.00 0.17 0.68 -0.51 4.01 4.35 1lpiA1 SER 50 H 0.02 -0.06 -0.46 -0.55 8.46 7.42 1lpiA1 SER 50 HA 0.04 0.18 0.55 -0.75 4.49 4.51 1lpiA1 SER 50 HB2 0.07 -0.23 0.12 -0.04 3.95 3.87 1lpiA1 SER 50 HB3 0.03 0.12 -0.00 -0.04 3.93 4.04 1lpiA1 THR 51 H 0.13 0.07 0.24 -0.55 8.28 8.17 1lpiA1 THR 51 HA -0.04 0.22 0.95 -0.75 4.39 4.76 1lpiA1 THR 51 HB 0.06 -0.10 -0.01 -0.04 4.32 4.23 1lpiA1 THR 51 HG23 -0.49 0.03 -0.26 -0.04 1.22 0.46 1lpiA1 ASP 52 H -0.11 0.87 0.30 -0.55 8.40 8.90 1lpiA1 ASP 52 HA 0.11 0.21 0.65 -0.75 4.63 4.84 1lpiA1 ASP 52 HB2 -0.00 -0.00 0.03 -0.04 2.71 2.69 1lpiA1 ASP 52 HB3 0.08 0.11 -0.22 -0.04 2.70 2.63 1lpiA1 TYR 53 H 0.24 0.37 0.02 -0.55 8.29 8.36 1lpiA1 TYR 53 HA 0.06 0.31 1.12 -0.75 4.56 5.30 1lpiA1 TYR 53 HB2 0.07 -0.04 0.06 -0.04 3.06 3.10 1lpiA1 TYR 53 HB3 0.05 0.09 -0.16 -0.04 2.98 2.92 1lpiA1 TYR 53 HD2 0.06 0.15 -0.15 -0.04 7.15 7.17 1lpiA1 TYR 53 HE2 0.04 -0.03 -0.11 -0.04 6.85 6.71 1lpiA1 GLY 54 H 0.11 0.82 0.19 -0.55 8.43 9.01 1lpiA1 GLY 54 HA2 0.10 0.34 0.33 -0.51 4.01 4.27 1lpiA1 GLY 54 HA3 0.11 0.18 0.41 -0.51 4.01 4.20 1lpiA1 ILE 55 H 0.05 0.25 0.22 -0.55 8.25 8.22 1lpiA1 ILE 55 HA 0.05 0.16 0.14 -0.75 4.18 3.77 1lpiA1 ILE 55 HB 0.03 0.08 -0.09 -0.04 1.89 1.87 1lpiA1 ILE 55 HG12 -0.09 -0.04 -0.11 -0.04 1.49 1.21 1lpiA1 ILE 55 HG13 0.02 -0.03 0.02 -0.04 1.21 1.19 1lpiA1 ILE 55 HG23 -0.06 0.01 -0.05 -0.04 0.93 0.79 1lpiA1 ILE 55 HD13 0.06 -0.02 -0.28 -0.04 0.88 0.60 1lpiA1 LEU 56 H 0.08 0.08 -0.27 -0.55 8.37 7.71 1lpiA1 LEU 56 HA 0.04 0.24 0.85 -0.75 4.35 4.72 1lpiA1 LEU 56 HB2 0.14 -0.01 -0.04 -0.04 1.64 1.69 1lpiA1 LEU 56 HB3 0.36 -0.01 0.05 -0.04 1.64 2.00 1lpiA1 LEU 56 HG -0.08 -0.06 -0.35 -0.04 1.64 1.11 1lpiA1 LEU 56 HD13 -0.13 -0.00 -0.11 -0.04 0.93 0.64 1lpiA1 LEU 56 HD23 -0.38 0.04 -0.06 -0.04 0.89 0.45 1lpiA1 GLN 57 H 0.14 0.41 -0.56 -0.55 8.47 7.91 1lpiA1 GLN 57 HA 0.12 0.04 -0.12 -0.75 4.36 3.65 1lpiA1 GLN 57 HB2 0.22 0.02 -0.51 -0.04 2.15 1.84 1lpiA1 GLN 57 HB3 0.13 -0.10 0.04 -0.04 2.02 2.04 1lpiA1 GLN 57 HG2 0.09 0.07 -0.40 -0.04 2.40 2.12 1lpiA1 GLN 57 HG3 0.08 0.10 -0.14 -0.04 2.39 2.39 1lpiA1 GLN 57 HE21 0.01 0.04 -0.55 -0.04 6.97 6.43 1lpiA1 GLN 57 HE22 0.07 0.61 -0.20 -0.04 7.69 8.13 1lpiA1 ILE 58 H 0.19 0.49 0.01 -0.55 8.25 8.39 1lpiA1 ILE 58 HA 0.08 0.10 0.52 -0.75 4.18 4.11 1lpiA1 ILE 58 HB 0.16 0.07 0.10 -0.04 1.89 2.18 1lpiA1 ILE 58 HG12 0.03 0.03 -0.11 -0.04 1.49 1.39 1lpiA1 ILE 58 HG13 0.22 -0.04 -0.30 -0.04 1.21 1.05 1lpiA1 ILE 58 HG23 0.12 -0.02 -0.18 -0.04 0.93 0.81 1lpiA1 ILE 58 HD13 0.05 0.00 -0.05 -0.04 0.88 0.84 1lpiA1 ASN 59 H 0.30 0.14 0.23 -0.55 8.53 8.65 1lpiA1 ASN 59 HA 0.23 0.28 0.48 -0.75 4.76 5.00 1lpiA1 ASN 59 HB2 0.18 0.17 0.12 -0.04 2.88 3.31 1lpiA1 ASN 59 HB3 0.38 -0.06 0.18 -0.04 2.79 3.25 1lpiA1 ASN 59 HD21 0.10 -0.06 -0.14 -0.04 7.03 6.89 1lpiA1 ASN 59 HD22 0.11 0.13 -0.18 -0.04 7.74 7.76 1lpiA1 SER 60 H 0.22 0.51 0.35 -0.55 8.46 8.99 1lpiA1 SER 60 HA 0.15 0.04 0.43 -0.75 4.49 4.36 1lpiA1 SER 60 HB2 0.12 -0.07 0.15 -0.04 3.95 4.11 1lpiA1 SER 60 HB3 0.41 0.16 0.17 -0.04 3.93 4.63 1lpiA1 ARG 61 H 0.11 0.04 -0.20 -0.55 8.46 7.86 1lpiA1 ARG 61 HA -0.15 0.16 0.50 -0.75 4.34 4.09 1lpiA1 ARG 61 HB2 0.03 -0.08 0.08 -0.04 1.90 1.89 1lpiA1 ARG 61 HB3 0.15 -0.01 0.04 -0.04 1.80 1.93 1lpiA1 ARG 61 HG2 -0.49 0.03 -0.06 -0.04 1.67 1.10 1lpiA1 ARG 61 HG3 -0.33 0.11 0.01 -0.04 1.67 1.43 1lpiA1 ARG 61 HD2 0.05 -0.09 -0.01 -0.04 3.22 3.13 1lpiA1 ARG 61 HD3 -0.05 0.05 -0.01 -0.04 3.22 3.17 1lpiA1 TRP 62 H 0.09 0.11 -0.08 -0.55 7.97 7.54 1lpiA1 TRP 62 HA -0.39 0.22 1.23 -0.75 4.62 4.92 1lpiA1 TRP 62 HB2 -1.50 -0.00 0.07 -0.04 3.23 1.76 1lpiA1 TRP 62 HB3 -1.47 0.05 0.02 -0.04 3.23 1.79 1lpiA1 TRP 62 HD1 -0.16 -0.11 -0.05 -0.04 7.22 6.86 1lpiA1 TRP 62 HE1 -0.09 0.01 -0.04 -0.04 10.20 10.04 1lpiA1 TRP 62 HE3 -0.45 -0.02 0.03 -0.04 7.59 7.11 1lpiA1 TRP 62 HZ2 -0.08 -0.00 -0.01 -0.04 7.44 7.31 1lpiA1 TRP 62 HZ3 -0.15 0.02 0.01 -0.04 7.13 6.97 1lpiA1 TRP 62 HH2 -0.09 0.01 0.00 -0.04 7.19 7.08 1lpiA1 TRP 63 H 0.14 0.46 0.20 -0.55 7.97 8.21 1lpiA1 TRP 63 HA 0.09 0.07 0.65 -0.75 4.62 4.68 1lpiA1 TRP 63 HB2 0.07 0.08 -0.01 -0.04 3.23 3.32 1lpiA1 TRP 63 HB3 0.05 0.04 -0.02 -0.04 3.23 3.26 1lpiA1 TRP 63 HD1 0.05 -0.07 0.16 -0.04 7.22 7.32 1lpiA1 TRP 63 HE1 -0.18 0.05 0.03 -0.04 10.20 10.05 1lpiA1 TRP 63 HE3 0.05 -0.05 -0.15 -0.04 7.59 7.40 1lpiA1 TRP 63 HZ2 -0.29 0.02 -0.00 -0.04 7.44 7.13 1lpiA1 TRP 63 HZ3 0.02 0.09 -0.14 -0.04 7.13 7.06 1lpiA1 TRP 63 HH2 -0.09 0.09 -0.04 -0.04 7.19 7.11 1lpiA1 CYS 64 H 0.15 0.23 0.10 -0.55 8.50 8.43 1lpiA1 CYS 64 HA 0.06 0.21 0.81 -0.75 4.58 4.91 1lpiA1 CYS 64 HB2 -0.03 0.07 -0.36 -0.04 2.97 2.60 1lpiA1 CYS 64 HB3 0.09 0.05 -0.41 -0.04 2.97 2.66 1lpiA1 ASN 65 H -0.03 0.74 0.34 -0.55 8.53 9.04 1lpiA1 ASN 65 HA -0.03 0.22 1.08 -0.75 4.76 5.28 1lpiA1 ASN 65 HB2 -0.03 0.11 -0.01 -0.04 2.88 2.90 1lpiA1 ASN 65 HB3 -0.03 0.03 0.10 -0.04 2.79 2.85 1lpiA1 ASN 65 HD21 -0.03 0.02 0.03 -0.04 7.03 7.00 1lpiA1 ASN 65 HD22 -0.04 0.13 0.03 -0.04 7.74 7.81 1lpiA1 ASP 66 H -0.02 0.19 0.19 -0.55 8.40 8.21 1lpiA1 ASP 66 HA -0.08 0.15 0.97 -0.75 4.63 4.91 1lpiA1 ASP 66 HB2 0.05 0.10 0.16 -0.04 2.71 2.99 1lpiA1 ASP 66 HB3 -0.15 0.00 -0.03 -0.04 2.70 2.48 1lpiA1 GLY 67 H -0.02 0.07 0.00 -0.55 8.43 7.93 1lpiA1 GLY 67 HA2 -0.01 0.05 0.31 -0.51 4.01 3.84 1lpiA1 GLY 67 HA3 -0.01 0.15 0.36 -0.51 4.01 4.00 1lpiA1 ARG 68 H 0.02 -0.06 -0.57 -0.55 8.46 7.29 1lpiA1 ARG 68 HA 0.00 0.30 1.00 -0.75 4.34 4.89 1lpiA1 ARG 68 HB2 0.01 0.02 0.14 -0.04 1.90 2.04 1lpiA1 ARG 68 HB3 0.02 0.04 -0.22 -0.04 1.80 1.60 1lpiA1 ARG 68 HG2 0.06 -0.10 -0.11 -0.04 1.67 1.48 1lpiA1 ARG 68 HG3 0.04 0.08 -0.01 -0.04 1.67 1.73 1lpiA1 ARG 68 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 1lpiA1 ARG 68 HD3 0.05 0.01 -0.03 -0.04 3.22 3.22 1lpiA1 THR 69 H -0.01 -0.02 -0.14 -0.55 8.28 7.57 1lpiA1 THR 69 HA -0.01 0.38 0.88 -0.75 4.39 4.88 1lpiA1 THR 69 HB -0.03 -0.03 0.11 -0.04 4.32 4.33 1lpiA1 THR 69 HG23 -0.03 0.02 -0.25 -0.04 1.22 0.92 1lpiA1 PRO 70 HA -0.05 -0.04 0.39 -0.51 4.44 4.23 1lpiA1 PRO 70 HB2 -0.05 0.05 0.07 -0.04 2.28 2.32 1lpiA1 PRO 70 HB3 -0.04 0.02 0.05 -0.04 2.02 2.01 1lpiA1 PRO 70 HG2 -0.02 0.06 0.04 -0.04 2.03 2.07 1lpiA1 PRO 70 HG3 -0.02 0.02 -0.04 -0.04 2.03 1.95 1lpiA1 PRO 70 HD2 -0.03 0.14 0.11 -0.04 3.68 3.86 1lpiA1 PRO 70 HD3 -0.02 0.36 -0.15 -0.04 3.65 3.80 1lpiA1 GLY 71 H -0.08 0.08 0.23 -0.55 8.43 8.12 1lpiA1 GLY 71 HA2 -0.13 0.01 0.34 -0.51 4.01 3.72 1lpiA1 GLY 71 HA3 -0.14 0.10 0.62 -0.51 4.01 4.08 1lpiA1 SER 72 H -0.12 0.14 0.09 -0.55 8.46 8.02 1lpiA1 SER 72 HA -0.27 0.25 0.68 -0.75 4.49 4.40 1lpiA1 SER 72 HB2 -0.09 0.23 0.25 -0.04 3.95 4.29 1lpiA1 SER 72 HB3 -0.09 0.10 0.24 -0.04 3.93 4.14 1lpiA1 ARG 73 H -0.34 0.42 0.30 -0.55 8.46 8.28 1lpiA1 ARG 73 HA -0.19 0.21 0.84 -0.75 4.34 4.45 1lpiA1 ARG 73 HB2 -0.48 -0.01 0.30 -0.04 1.90 1.67 1lpiA1 ARG 73 HB3 -0.17 -0.01 0.05 -0.04 1.80 1.64 1lpiA1 ARG 73 HG2 -0.17 -0.01 0.06 -0.04 1.67 1.50 1lpiA1 ARG 73 HG3 -0.40 0.07 -0.05 -0.04 1.67 1.26 1lpiA1 ARG 73 HD2 -0.52 0.00 0.02 -0.04 3.22 2.68 1lpiA1 ARG 73 HD3 -0.15 -0.04 0.05 -0.04 3.22 3.04 1lpiA1 ASN 74 H -0.11 -0.00 -0.36 -0.55 8.53 7.51 1lpiA1 ASN 74 HA 0.02 -0.14 -0.34 -0.75 4.76 3.55 1lpiA1 ASN 74 HB2 -0.04 -0.03 -0.36 -0.04 2.88 2.41 1lpiA1 ASN 74 HB3 -0.02 0.21 -0.02 -0.04 2.79 2.91 1lpiA1 ASN 74 HD21 -0.00 -0.02 -0.13 -0.04 7.03 6.84 1lpiA1 ASN 74 HD22 -0.01 0.07 -0.08 -0.04 7.74 7.68 1lpiA1 LEU 75 H -0.04 0.87 0.24 -0.55 8.37 8.90 1lpiA1 LEU 75 HA 0.06 0.14 0.40 -0.75 4.35 4.20 1lpiA1 LEU 75 HB2 -0.00 -0.08 0.03 -0.04 1.64 1.55 1lpiA1 LEU 75 HB3 0.18 -0.01 0.08 -0.04 1.64 1.86 1lpiA1 LEU 75 HG -0.12 0.03 -0.03 -0.04 1.64 1.48 1lpiA1 LEU 75 HD13 -0.36 -0.03 -0.00 -0.04 0.93 0.49 1lpiA1 LEU 75 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 1lpiA1 CYS 76 H 0.24 0.46 -0.08 -0.55 8.50 8.58 1lpiA1 CYS 76 HA 0.16 0.26 1.06 -0.75 4.58 5.30 1lpiA1 CYS 76 HB2 0.16 0.09 0.04 -0.04 2.97 3.22 1lpiA1 CYS 76 HB3 0.09 -0.03 0.09 -0.04 2.97 3.08 1lpiA1 ASN 77 H 0.08 0.39 -0.30 -0.55 8.53 8.15 1lpiA1 ASN 77 HA 0.03 0.03 0.31 -0.75 4.76 4.37 1lpiA1 ASN 77 HB2 0.04 0.08 -0.50 -0.04 2.88 2.46 1lpiA1 ASN 77 HB3 0.02 -0.06 0.22 -0.04 2.79 2.93 1lpiA1 ASN 77 HD21 0.01 -0.01 0.01 -0.04 7.03 6.99 1lpiA1 ASN 77 HD22 0.01 -0.06 0.02 -0.04 7.74 7.67 1lpiA1 ILE 78 H 0.03 0.11 -0.02 -0.55 8.25 7.82 1lpiA1 ILE 78 HA 0.00 0.23 0.77 -0.75 4.18 4.43 1lpiA1 ILE 78 HB -0.01 0.07 0.00 -0.04 1.89 1.91 1lpiA1 ILE 78 HG12 0.05 0.01 -0.33 -0.04 1.49 1.18 1lpiA1 ILE 78 HG13 0.03 -0.14 -0.28 -0.04 1.21 0.77 1lpiA1 ILE 78 HG23 0.01 0.05 -0.11 -0.04 0.93 0.83 1lpiA1 ILE 78 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.67 1lpiA1 PRO 79 HA -0.06 0.36 0.82 -0.51 4.44 5.05 1lpiA1 PRO 79 HB2 -0.05 -0.11 0.08 -0.04 2.28 2.15 1lpiA1 PRO 79 HB3 -0.03 0.10 0.15 -0.04 2.02 2.19 1lpiA1 PRO 79 HG2 -0.03 -0.10 0.11 -0.04 2.03 1.96 1lpiA1 PRO 79 HG3 -0.02 0.12 0.09 -0.04 2.03 2.17 1lpiA1 PRO 79 HD2 -0.01 0.14 0.26 -0.04 3.68 4.03 1lpiA1 PRO 79 HD3 -0.01 0.21 0.14 -0.04 3.65 3.95 1lpiA1 CYS 80 H -0.20 0.54 0.10 -0.55 8.50 8.40 1lpiA1 CYS 80 HA -0.23 0.10 0.27 -0.75 4.58 3.96 1lpiA1 CYS 80 HB2 -0.94 0.01 -0.06 -0.04 2.97 1.95 1lpiA1 CYS 80 HB3 -1.87 0.07 -0.09 -0.04 2.97 1.03 1lpiA1 SER 81 H -0.15 0.08 -0.29 -0.55 8.46 7.56 1lpiA1 SER 81 HA -0.03 0.13 0.22 -0.75 4.49 4.06 1lpiA1 SER 81 HB2 0.00 0.05 0.02 -0.04 3.95 3.99 1lpiA1 SER 81 HB3 -0.03 0.02 0.05 -0.04 3.93 3.93 1lpiA1 ALA 82 H -0.05 0.28 -0.51 -0.55 8.40 7.58 1lpiA1 ALA 82 HA -0.00 0.03 0.38 -0.75 4.34 4.00 1lpiA1 ALA 82 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 1lpiA1 LEU 83 H -0.02 0.54 -0.52 -0.55 8.37 7.82 1lpiA1 LEU 83 HA 0.02 -0.03 0.39 -0.75 4.35 3.97 1lpiA1 LEU 83 HB2 0.08 0.19 -0.04 -0.04 1.64 1.82 1lpiA1 LEU 83 HB3 0.09 -0.05 0.02 -0.04 1.64 1.66 1lpiA1 LEU 83 HG -0.01 0.02 -0.08 -0.04 1.64 1.53 1lpiA1 LEU 83 HD13 0.09 -0.02 -0.09 -0.04 0.93 0.87 1lpiA1 LEU 83 HD23 0.02 -0.02 -0.22 -0.04 0.89 0.63 1lpiA1 LEU 84 H 0.04 0.39 -0.48 -0.55 8.37 7.77 1lpiA1 LEU 84 HA 0.08 0.52 0.92 -0.75 4.35 5.12 1lpiA1 LEU 84 HB2 0.07 0.04 0.04 -0.04 1.64 1.74 1lpiA1 LEU 84 HB3 0.08 -0.04 0.11 -0.04 1.64 1.74 1lpiA1 LEU 84 HG 0.15 -0.03 -0.13 -0.04 1.64 1.59 1lpiA1 LEU 84 HD13 0.17 -0.02 -0.06 -0.04 0.93 0.98 1lpiA1 LEU 84 HD23 0.19 -0.00 -0.18 -0.04 0.89 0.85 1lpiA1 SER 85 H 0.03 0.15 -0.17 -0.55 8.46 7.93 1lpiA1 SER 85 HA 0.03 0.01 0.32 -0.75 4.49 4.10 1lpiA1 SER 85 HB2 0.02 0.05 0.17 -0.04 3.95 4.15 1lpiA1 SER 85 HB3 0.02 0.19 0.11 -0.04 3.93 4.20 1lpiA1 SER 86 H 0.03 0.09 0.17 -0.55 8.46 8.20 1lpiA1 SER 86 HA 0.09 0.22 0.62 -0.75 4.49 4.67 1lpiA1 SER 86 HB2 -0.03 -0.02 0.09 -0.04 3.95 3.94 1lpiA1 SER 86 HB3 -0.00 0.09 0.13 -0.04 3.93 4.10 1lpiA1 ASP 87 H 0.03 0.02 -0.16 -0.55 8.40 7.75 1lpiA1 ASP 87 HA 0.07 0.14 0.80 -0.75 4.63 4.89 1lpiA1 ASP 87 HB2 0.03 0.06 0.05 -0.04 2.71 2.81 1lpiA1 ASP 87 HB3 0.01 0.00 0.16 -0.04 2.70 2.83 1lpiA1 ILE 88 H -0.06 0.22 0.09 -0.55 8.25 7.96 1lpiA1 ILE 88 HA -0.09 0.19 0.27 -0.75 4.18 3.79 1lpiA1 ILE 88 HB -0.26 -0.06 0.08 -0.04 1.89 1.60 1lpiA1 ILE 88 HG12 -0.25 0.03 0.00 -0.04 1.49 1.23 1lpiA1 ILE 88 HG13 -0.61 0.01 -0.28 -0.04 1.21 0.29 1lpiA1 ILE 88 HG23 -0.25 0.05 -0.05 -0.04 0.93 0.65 1lpiA1 ILE 88 HD13 -0.34 0.01 -0.20 -0.04 0.88 0.32 1lpiA1 THR 89 H -0.16 0.09 -0.58 -0.55 8.28 7.08 1lpiA1 THR 89 HA -0.35 0.09 0.27 -0.75 4.39 3.64 1lpiA1 THR 89 HB -0.03 0.00 0.05 -0.04 4.32 4.30 1lpiA1 THR 89 HG23 0.03 0.03 -0.10 -0.04 1.22 1.14 1lpiA1 ALA 90 H -0.06 0.21 -0.12 -0.55 8.40 7.88 1lpiA1 ALA 90 HA -0.04 0.10 0.39 -0.75 4.34 4.03 1lpiA1 ALA 90 HB3 -0.02 0.05 -0.01 -0.04 1.41 1.39 1lpiA1 SER 91 H -0.07 0.12 -0.30 -0.55 8.46 7.66 1lpiA1 SER 91 HA -0.02 0.03 0.43 -0.75 4.49 4.17 1lpiA1 SER 91 HB2 -0.09 0.06 0.13 -0.04 3.95 4.01 1lpiA1 SER 91 HB3 -0.08 -0.03 -0.05 -0.04 3.93 3.72 1lpiA1 VAL 92 H -0.19 0.72 -0.08 -0.55 8.24 8.13 1lpiA1 VAL 92 HA -0.30 -0.03 0.44 -0.75 4.13 3.49 1lpiA1 VAL 92 HB -0.25 0.11 0.12 -0.04 2.12 2.06 1lpiA1 VAL 92 HG13 -0.29 -0.00 -0.16 -0.04 0.97 0.48 1lpiA1 VAL 92 HG23 -0.34 0.03 -0.05 -0.04 0.95 0.55 1lpiA1 ASN 93 H -0.13 0.59 -0.01 -0.55 8.53 8.43 1lpiA1 ASN 93 HA -0.14 0.03 0.38 -0.75 4.76 4.28 1lpiA1 ASN 93 HB2 -0.05 0.04 0.14 -0.04 2.88 2.97 1lpiA1 ASN 93 HB3 -0.04 0.00 0.02 -0.04 2.79 2.73 1lpiA1 ASN 93 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 1lpiA1 ASN 93 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 1lpiA1 CYS 94 H -0.07 0.53 -0.29 -0.55 8.50 8.12 1lpiA1 CYS 94 HA -0.04 0.06 0.51 -0.75 4.58 4.36 1lpiA1 CYS 94 HB2 0.00 0.08 0.08 -0.04 2.97 3.09 1lpiA1 CYS 94 HB3 -0.03 0.07 0.10 -0.04 2.97 3.07 1lpiA1 ALA 95 H -0.10 0.62 -0.07 -0.55 8.40 8.29 1lpiA1 ALA 95 HA 0.13 -0.05 0.39 -0.75 4.34 4.05 1lpiA1 ALA 95 HB3 -0.06 0.02 0.07 -0.04 1.41 1.39 1lpiA1 LYS 96 H -0.26 0.59 -0.19 -0.55 8.42 8.00 1lpiA1 LYS 96 HA -0.20 -0.02 0.41 -0.75 4.32 3.76 1lpiA1 LYS 96 HB2 -0.23 0.19 0.09 -0.04 1.87 1.87 1lpiA1 LYS 96 HB3 -0.37 -0.05 -0.03 -0.04 1.79 1.30 1lpiA1 LYS 96 HG2 -1.25 -0.07 -0.03 -0.04 1.46 0.06 1lpiA1 LYS 96 HG3 -0.53 0.25 0.01 -0.04 1.46 1.14 1lpiA1 LYS 96 HD2 -0.30 -0.03 -0.05 -0.04 1.69 1.27 1lpiA1 LYS 96 HD3 -0.47 -0.04 -0.02 -0.04 1.68 1.10 1lpiA1 LYS 96 HE2 -0.63 -0.00 -0.05 -0.04 2.99 2.27 1lpiA1 LYS 96 HE3 -0.58 -0.07 -0.17 -0.04 2.99 2.14 1lpiA1 LYS 97 H -0.08 0.38 -0.27 -0.55 8.42 7.89 1lpiA1 LYS 97 HA 0.05 0.03 0.40 -0.75 4.32 4.05 1lpiA1 LYS 97 HB2 -0.06 0.16 0.18 -0.04 1.87 2.11 1lpiA1 LYS 97 HB3 0.11 -0.05 -0.06 -0.04 1.79 1.75 1lpiA1 LYS 97 HG2 0.12 0.03 0.02 -0.04 1.46 1.59 1lpiA1 LYS 97 HG3 0.06 -0.05 0.03 -0.04 1.46 1.45 1lpiA1 LYS 97 HD2 -0.02 0.36 0.15 -0.04 1.69 2.13 1lpiA1 LYS 97 HD3 0.02 -0.11 0.07 -0.04 1.68 1.62 1lpiA1 LYS 97 HE2 0.04 -0.06 -0.00 -0.04 2.99 2.93 1lpiA1 LYS 97 HE3 0.02 -0.06 -0.07 -0.04 2.99 2.84 1lpiA1 ILE 98 H -0.34 0.51 -0.08 -0.55 8.25 7.79 1lpiA1 ILE 98 HA -0.72 -0.00 0.38 -0.75 4.18 3.08 1lpiA1 ILE 98 HB -0.36 0.11 0.18 -0.04 1.89 1.78 1lpiA1 ILE 98 HG12 -3.28 -0.08 -0.01 -0.04 1.49 -1.92 1lpiA1 ILE 98 HG13 -1.07 0.26 0.04 -0.04 1.21 0.40 1lpiA1 ILE 98 HG23 -1.00 -0.02 -0.11 -0.04 0.93 -0.23 1lpiA1 ILE 98 HD13 -0.78 -0.04 -0.09 -0.04 0.88 -0.07 1lpiA1 VAL 99 H 0.11 0.71 -0.12 -0.55 8.24 8.39 1lpiA1 VAL 99 HA 0.04 0.04 0.14 -0.75 4.13 3.60 1lpiA1 VAL 99 HB 0.53 0.02 0.00 -0.04 2.12 2.64 1lpiA1 VAL 99 HG13 0.44 0.05 -0.13 -0.04 0.97 1.28 1lpiA1 VAL 99 HG23 -0.11 -0.04 -0.11 -0.04 0.95 0.65 1lpiA1 SER 100 H 0.09 0.40 -0.72 -0.55 8.46 7.68 1lpiA1 SER 100 HA 0.10 0.06 0.71 -0.75 4.49 4.60 1lpiA1 SER 100 HB2 0.11 0.17 0.09 -0.04 3.95 4.28 1lpiA1 SER 100 HB3 0.09 -0.08 0.13 -0.04 3.93 4.02 1lpiA1 ASP 101 H 0.03 0.57 -0.19 -0.55 8.40 8.26 1lpiA1 ASP 101 HA 0.08 0.08 0.35 -0.75 4.63 4.38 1lpiA1 ASP 101 HB2 0.10 0.17 0.27 -0.04 2.71 3.22 1lpiA1 ASP 101 HB3 0.02 -0.13 0.13 -0.04 2.70 2.68 1lpiA1 GLY 102 H 0.03 0.06 -0.37 -0.55 8.43 7.61 1lpiA1 GLY 102 HA2 0.03 0.05 0.32 -0.51 4.01 3.90 1lpiA1 GLY 102 HA3 0.01 0.24 0.92 -0.51 4.01 4.68 1lpiA1 ASN 103 H -0.01 0.18 -0.09 -0.55 8.53 8.06 1lpiA1 ASN 103 HA 0.03 0.25 0.80 -0.75 4.76 5.09 1lpiA1 ASN 103 HB2 -0.04 0.03 -0.00 -0.04 2.88 2.83 1lpiA1 ASN 103 HB3 -0.00 -0.12 -0.05 -0.04 2.79 2.58 1lpiA1 ASN 103 HD21 -0.01 0.02 -0.08 -0.04 7.03 6.92 1lpiA1 ASN 103 HD22 -0.02 -0.01 -0.16 -0.04 7.74 7.50 1lpiA1 GLY 104 H 0.03 0.01 -0.23 -0.55 8.43 7.69 1lpiA1 GLY 104 HA2 0.03 0.41 0.42 -0.51 4.01 4.36 1lpiA1 GLY 104 HA3 0.10 0.02 0.42 -0.51 4.01 4.04 1lpiA1 MET 105 H -0.54 0.18 0.20 -0.55 8.47 7.76 1lpiA1 MET 105 HA -0.17 0.11 0.37 -0.75 4.52 4.08 1lpiA1 MET 105 HB2 -2.45 0.03 0.10 -0.04 2.15 -0.22 1lpiA1 MET 105 HB3 -2.37 -0.03 0.08 -0.04 2.03 -0.33 1lpiA1 MET 105 HG2 -1.37 0.04 -0.05 -0.04 2.63 1.20 1lpiA1 MET 105 HG3 -2.83 0.05 0.01 -0.04 2.56 -0.25 1lpiA1 MET 105 HE3 -1.74 -0.00 -0.09 -0.04 2.10 0.22 1lpiA1 ASN 106 H 0.05 0.43 -0.25 -0.55 8.53 8.22 1lpiA1 ASN 106 HA 0.42 0.03 0.43 -0.75 4.76 4.89 1lpiA1 ASN 106 HB2 0.10 0.15 0.04 -0.04 2.88 3.13 1lpiA1 ASN 106 HB3 0.14 -0.02 0.04 -0.04 2.79 2.91 1lpiA1 ASN 106 HD21 0.26 -0.05 0.02 -0.04 7.03 7.22 1lpiA1 ASN 106 HD22 0.15 0.29 0.09 -0.04 7.74 8.23 1lpiA1 ALA 107 H -0.05 0.33 -0.53 -0.55 8.40 7.60 1lpiA1 ALA 107 HA -0.13 0.04 0.38 -0.75 4.34 3.88 1lpiA1 ALA 107 HB3 -0.49 -0.01 -0.03 -0.04 1.41 0.85 1lpiA1 TRP 108 H 0.29 0.57 -0.45 -0.55 7.97 7.83 1lpiA1 TRP 108 HA 0.02 0.20 0.93 -0.75 4.62 5.01 1lpiA1 TRP 108 HB2 -0.03 0.10 0.19 -0.04 3.23 3.44 1lpiA1 TRP 108 HB3 0.05 -0.17 0.04 -0.04 3.23 3.11 1lpiA1 TRP 108 HD1 0.00 0.01 -0.02 -0.04 7.22 7.17 1lpiA1 TRP 108 HE1 -0.03 0.38 0.02 -0.04 10.20 10.53 1lpiA1 TRP 108 HE3 -0.39 0.04 0.03 -0.04 7.59 7.23 1lpiA1 TRP 108 HZ2 -0.10 -0.02 -0.04 -0.04 7.44 7.24 1lpiA1 TRP 108 HZ3 -0.30 -0.00 -0.14 -0.04 7.13 6.65 1lpiA1 TRP 108 HH2 -0.02 0.10 0.03 -0.04 7.19 7.26 1lpiA1 VAL 109 H 0.12 0.26 0.09 -0.55 8.24 8.16 1lpiA1 VAL 109 HA 0.12 0.13 0.25 -0.75 4.13 3.87 1lpiA1 VAL 109 HB 0.06 0.06 0.10 -0.04 2.12 2.30 1lpiA1 VAL 109 HG13 0.08 0.02 0.01 -0.04 0.97 1.03 1lpiA1 VAL 109 HG23 0.04 0.01 -0.06 -0.04 0.95 0.89 1lpiA1 ALA 110 H 0.19 0.13 -0.23 -0.55 8.40 7.95 1lpiA1 ALA 110 HA 0.03 0.14 0.46 -0.75 4.34 4.21 1lpiA1 ALA 110 HB3 0.11 0.04 -0.08 -0.04 1.41 1.44 1lpiA1 TRP 111 H 0.35 0.20 -0.24 -0.55 7.97 7.73 1lpiA1 TRP 111 HA -0.03 0.04 0.49 -0.75 4.62 4.37 1lpiA1 TRP 111 HB2 -0.15 -0.03 0.10 -0.04 3.23 3.11 1lpiA1 TRP 111 HB3 0.04 0.28 0.16 -0.04 3.23 3.67 1lpiA1 TRP 111 HD1 -0.22 0.08 0.03 -0.04 7.22 7.07 1lpiA1 TRP 111 HE1 -0.12 -0.06 -0.06 -0.04 10.20 9.92 1lpiA1 TRP 111 HE3 0.02 0.21 -0.42 -0.04 7.59 7.36 1lpiA1 TRP 111 HZ2 0.12 -0.01 -0.01 -0.04 7.44 7.49 1lpiA1 TRP 111 HZ3 0.05 0.04 -0.16 -0.04 7.13 7.03 1lpiA1 TRP 111 HH2 0.17 0.05 -0.02 -0.04 7.19 7.35 1lpiA1 ARG 112 H 0.30 0.60 -0.08 -0.55 8.46 8.73 1lpiA1 ARG 112 HA -0.33 -0.03 0.38 -0.75 4.34 3.60 1lpiA1 ARG 112 HB2 0.26 -0.02 0.08 -0.04 1.90 2.18 1lpiA1 ARG 112 HB3 0.10 0.11 0.12 -0.04 1.80 2.09 1lpiA1 ARG 112 HG2 -0.01 0.03 -0.18 -0.04 1.67 1.47 1lpiA1 ARG 112 HG3 -0.03 -0.05 0.05 -0.04 1.67 1.60 1lpiA1 ARG 112 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 1lpiA1 ARG 112 HD3 0.09 -0.05 0.01 -0.04 3.22 3.23 1lpiA1 ASN 113 H -0.03 0.34 -0.26 -0.55 8.53 8.04 1lpiA1 ASN 113 HA -0.10 0.12 0.46 -0.75 4.76 4.49 1lpiA1 ASN 113 HB2 -0.05 0.03 0.10 -0.04 2.88 2.92 1lpiA1 ASN 113 HB3 -0.08 -0.03 0.03 -0.04 2.79 2.66 1lpiA1 ASN 113 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.92 1lpiA1 ASN 113 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.61 1lpiA1 ARG 114 H -0.18 0.14 -0.29 -0.55 8.46 7.58 1lpiA1 ARG 114 HA -0.21 0.19 0.88 -0.75 4.34 4.45 1lpiA1 ARG 114 HB2 -0.29 0.15 0.05 -0.04 1.90 1.77 1lpiA1 ARG 114 HB3 -0.79 -0.07 0.04 -0.04 1.80 0.93 1lpiA1 ARG 114 HG2 -0.28 0.08 -0.26 -0.04 1.67 1.17 1lpiA1 ARG 114 HG3 -0.19 -0.09 -0.18 -0.04 1.67 1.16 1lpiA1 ARG 114 HD2 -0.21 -0.02 -0.05 -0.04 3.22 2.90 1lpiA1 ARG 114 HD3 -0.37 -0.02 -0.02 -0.04 3.22 2.77 1lpiA1 CYS 115 H -0.35 0.36 0.13 -0.55 8.50 8.09 1lpiA1 CYS 115 HA -0.00 0.20 1.03 -0.75 4.58 5.05 1lpiA1 CYS 115 HB2 -0.74 0.05 0.14 -0.04 2.97 2.38 1lpiA1 CYS 115 HB3 -0.04 -0.11 -0.03 -0.04 2.97 2.74 1lpiA1 LYS 116 H -1.04 0.62 0.19 -0.55 8.42 7.64 1lpiA1 LYS 116 HA -0.73 -0.09 0.47 -0.75 4.32 3.21 1lpiA1 LYS 116 HB2 -1.64 0.00 0.11 -0.04 1.87 0.29 1lpiA1 LYS 116 HB3 -0.55 0.19 0.13 -0.04 1.79 1.52 1lpiA1 LYS 116 HG2 -0.28 0.01 -0.10 -0.04 1.46 1.04 1lpiA1 LYS 116 HG3 -0.64 -0.08 0.02 -0.04 1.46 0.72 1lpiA1 LYS 116 HD2 -0.25 -0.02 0.02 -0.04 1.69 1.40 1lpiA1 LYS 116 HD3 -0.18 0.06 -0.01 -0.04 1.68 1.52 1lpiA1 LYS 116 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1lpiA1 LYS 116 HE3 0.21 -0.05 -0.01 -0.04 2.99 3.10 1lpiA1 GLY 117 H -0.12 0.07 0.23 -0.55 8.43 8.07 1lpiA1 GLY 117 HA2 -0.05 -0.04 0.35 -0.51 4.01 3.76 1lpiA1 GLY 117 HA3 -0.09 0.14 0.46 -0.51 4.01 4.00 1lpiA1 THR 118 H -0.07 0.41 -0.27 -0.55 8.28 7.81 1lpiA1 THR 118 HA -0.01 0.17 0.79 -0.75 4.39 4.59 1lpiA1 THR 118 HB 0.05 -0.10 0.06 -0.04 4.32 4.28 1lpiA1 THR 118 HG23 -0.05 0.08 -0.35 -0.04 1.22 0.86 1lpiA1 ASP 119 H 0.03 0.21 0.07 -0.55 8.40 8.16 1lpiA1 ASP 119 HA 0.04 0.11 0.65 -0.75 4.63 4.67 1lpiA1 ASP 119 HB2 0.01 0.10 0.12 -0.04 2.71 2.89 1lpiA1 ASP 119 HB3 -0.00 0.06 0.22 -0.04 2.70 2.93 1lpiA1 VAL 120 H 0.12 0.52 0.06 -0.55 8.24 8.39 1lpiA1 VAL 120 HA 0.43 0.13 0.11 -0.75 4.13 4.05 1lpiA1 VAL 120 HB 0.30 0.05 -0.32 -0.04 2.12 2.11 1lpiA1 VAL 120 HG13 0.18 0.07 -0.02 -0.04 0.97 1.15 1lpiA1 VAL 120 HG23 0.17 -0.02 -0.17 -0.04 0.95 0.89 1lpiA1 GLN 121 H 0.10 0.11 -0.47 -0.55 8.47 7.67 1lpiA1 GLN 121 HA 0.12 -0.04 0.44 -0.75 4.36 4.12 1lpiA1 GLN 121 HB2 0.06 -0.00 0.05 -0.04 2.15 2.22 1lpiA1 GLN 121 HB3 0.04 0.08 -0.04 -0.04 2.02 2.06 1lpiA1 GLN 121 HG2 0.07 -0.07 0.05 -0.04 2.40 2.41 1lpiA1 GLN 121 HG3 0.05 0.05 0.01 -0.04 2.39 2.45 1lpiA1 GLN 121 HE21 0.01 0.03 -0.06 -0.04 6.97 6.91 1lpiA1 GLN 121 HE22 0.02 0.02 -0.04 -0.04 7.69 7.64 1lpiA1 ALA 122 H -0.00 0.57 -0.21 -0.55 8.40 8.21 1lpiA1 ALA 122 HA -0.07 -0.00 0.42 -0.75 4.34 3.93 1lpiA1 ALA 122 HB3 -0.25 0.03 0.09 -0.04 1.41 1.24 1lpiA1 TRP 123 H 0.18 0.53 -0.39 -0.55 7.97 7.75 1lpiA1 TRP 123 HA 0.05 0.10 0.42 -0.75 4.62 4.44 1lpiA1 TRP 123 HB2 0.07 0.09 0.15 -0.04 3.23 3.49 1lpiA1 TRP 123 HB3 0.07 -0.09 0.03 -0.04 3.23 3.21 1lpiA1 TRP 123 HD1 0.07 -0.00 0.10 -0.04 7.22 7.34 1lpiA1 TRP 123 HE1 0.12 0.05 -0.04 -0.04 10.20 10.29 1lpiA1 TRP 123 HE3 0.11 -0.04 -0.00 -0.04 7.59 7.61 1lpiA1 TRP 123 HZ2 0.09 0.05 -0.03 -0.04 7.44 7.51 1lpiA1 TRP 123 HZ3 0.02 -0.02 -0.02 -0.04 7.13 7.06 1lpiA1 TRP 123 HH2 -0.24 0.02 -0.03 -0.04 7.19 6.90 1lpiA1 ILE 124 H 0.13 0.50 -0.28 -0.55 8.25 8.05 1lpiA1 ILE 124 HA 0.12 0.24 1.01 -0.75 4.18 4.80 1lpiA1 ILE 124 HB 0.08 -0.03 0.08 -0.04 1.89 1.98 1lpiA1 ILE 124 HG12 0.12 0.11 0.07 -0.04 1.49 1.76 1lpiA1 ILE 124 HG13 0.07 0.05 -0.12 -0.04 1.21 1.16 1lpiA1 ILE 124 HG23 0.14 -0.03 -0.25 -0.04 0.93 0.74 1lpiA1 ILE 124 HD13 0.10 -0.05 -0.04 -0.04 0.88 0.85 1lpiA1 ARG 125 H 0.03 0.21 -0.12 -0.55 8.46 8.02 1lpiA1 ARG 125 HA 0.01 -0.03 0.44 -0.75 4.34 4.01 1lpiA1 ARG 125 HB2 -0.02 -0.03 0.09 -0.04 1.90 1.90 1lpiA1 ARG 125 HB3 -0.03 0.01 0.19 -0.04 1.80 1.93 1lpiA1 ARG 125 HG2 -0.03 -0.03 -0.08 -0.04 1.67 1.50 1lpiA1 ARG 125 HG3 -0.03 -0.03 -0.13 -0.04 1.67 1.44 1lpiA1 ARG 125 HD2 -0.09 -0.07 0.03 -0.04 3.22 3.05 1lpiA1 ARG 125 HD3 -0.12 0.04 0.22 -0.04 3.22 3.32 1lpiA1 GLY 126 H 0.01 0.11 0.17 -0.55 8.43 8.18 1lpiA1 GLY 126 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 1lpiA1 GLY 126 HA3 0.00 0.09 0.44 -0.51 4.01 4.03 1lpiA1 CYS 127 H 0.02 0.50 -0.38 -0.55 8.50 8.10 1lpiA1 CYS 127 HA 0.02 0.06 0.52 -0.75 4.58 4.42 1lpiA1 CYS 127 HB2 0.03 0.00 -0.05 -0.04 2.97 2.91 1lpiA1 CYS 127 HB3 0.02 -0.04 -0.02 -0.04 2.97 2.90 1lpiA1 ARG 128 H 0.01 0.11 0.10 -0.55 8.46 8.14 1lpiA1 ARG 128 HA 0.01 0.15 0.78 -0.75 4.34 4.53 1lpiA1 ARG 128 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 1lpiA1 ARG 128 HB3 0.01 -0.04 0.20 -0.04 1.80 1.93 1lpiA1 ARG 128 HG2 0.01 0.01 -0.07 -0.04 1.67 1.57 1lpiA1 ARG 128 HG3 0.01 0.03 0.03 -0.04 1.67 1.70 1lpiA1 ARG 128 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 1lpiA1 ARG 128 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1lpiA1 LEU 129 H 0.01 0.26 -0.05 -0.55 8.37 8.05 1lpiA1 LEU 129 HA 0.01 0.21 0.51 -0.75 4.35 4.33 1lpiA1 LEU 129 HB2 0.02 0.05 0.00 -0.04 1.64 1.68 1lpiA1 LEU 129 HB3 0.02 0.01 0.01 -0.04 1.64 1.63 1lpiA1 LEU 129 HG 0.03 -0.01 -0.30 -0.04 1.64 1.31 1lpiA1 LEU 129 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.87 1lpiA1 LEU 129 HD23 0.02 -0.00 -0.18 -0.04 0.89 0.68