============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 4 0.840 14.425 8.183 81.983 -99.200 -91.000 TYR 11 0.840 9.325 8.759 88.172 -99.200 -91.000 TYR 24 0.840 10.993 -8.881 80.449 -99.200 -91.000 HIS 27 0.900 5.195 -9.378 78.333 -99.200 -91.000 TYR 38 0.840 -1.729 0.099 83.799 -99.200 -91.000 HIS 40 0.900 -2.398 -1.549 78.840 -99.200 -91.000 TYR 42 0.840 2.619 3.513 74.508 -99.200 -91.000 TYR 45 0.840 -3.621 3.817 70.159 -99.200 -91.000 PHE 48 1.000 5.442 9.384 72.863 -99.200 -91.000 PHE 50 1.000 8.664 4.623 72.457 -99.200 -91.000 TYR 56 0.840 7.483 -0.112 71.139 -99.200 -91.000 TYR 57 0.840 4.205 -6.283 75.886 -99.200 -91.000 TRP 59 1.040 5.299 -1.678 85.951 -99.200 -91.000 TRP6 59 1.020 3.672 -3.116 86.879 -99.200 -91.000 TYR 68 0.840 -0.129 -0.259 89.503 -99.200 -91.000 PHE 80 1.000 7.755 -3.999 80.126 -99.200 -91.000 HIS 92 0.900 -2.215 9.304 80.715 -99.200 -91.000 PHE 100 1.000 0.295 7.367 78.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i0xB1 ALA 1 HA -0.00 0.02 0.10 -0.75 4.34 3.70 1i0xB1 ALA 1 HB3 -0.01 -0.02 -0.00 -0.04 1.41 1.33 1i0xB1 CYS 2 H -0.01 0.15 -0.03 -0.55 8.50 8.06 1i0xB1 CYS 2 HA 0.01 0.13 0.59 -0.75 4.58 4.56 1i0xB1 CYS 2 HB2 -0.02 -0.03 0.12 -0.04 2.97 3.01 1i0xB1 CYS 2 HB3 -0.02 0.03 0.10 -0.04 2.97 3.03 1i0xB1 ASP 3 H 0.03 0.44 0.04 -0.55 8.40 8.35 1i0xB1 ASP 3 HA -0.16 0.08 0.51 -0.75 4.63 4.31 1i0xB1 ASP 3 HB2 0.04 -0.02 -0.02 -0.04 2.71 2.67 1i0xB1 ASP 3 HB3 -0.26 0.01 0.02 -0.04 2.70 2.43 1i0xB1 TYR 4 H 0.13 0.42 0.02 -0.55 8.29 8.31 1i0xB1 TYR 4 HA 0.02 0.39 0.69 -0.75 4.56 4.91 1i0xB1 TYR 4 HB2 0.14 -0.12 -0.05 -0.04 3.06 2.99 1i0xB1 TYR 4 HB3 0.08 -0.01 -0.16 -0.04 2.98 2.84 1i0xB1 TYR 4 HD2 0.00 0.01 -0.23 -0.04 7.15 6.89 1i0xB1 TYR 4 HE2 -0.03 -0.03 -0.07 -0.04 6.85 6.67 1i0xB1 THR 5 H 0.10 0.75 -0.02 -0.55 8.28 8.56 1i0xB1 THR 5 HA 0.05 0.30 1.00 -0.75 4.39 4.98 1i0xB1 THR 5 HB 0.03 -0.12 0.17 -0.04 4.32 4.36 1i0xB1 THR 5 HG23 0.01 -0.00 -0.18 -0.04 1.22 1.00 1i0xB1 CYS 6 H 0.07 0.65 0.03 -0.55 8.50 8.70 1i0xB1 CYS 6 HA 0.08 0.16 0.82 -0.75 4.58 4.88 1i0xB1 CYS 6 HB2 0.20 -0.05 0.11 -0.04 2.97 3.19 1i0xB1 CYS 6 HB3 0.11 -0.04 -0.04 -0.04 2.97 2.96 1i0xB1 GLY 7 H 0.04 0.27 -0.01 -0.55 8.43 8.18 1i0xB1 GLY 7 HA2 0.03 0.09 0.26 -0.51 4.01 3.88 1i0xB1 GLY 7 HA3 0.03 -0.04 0.51 -0.51 4.01 4.01 1i0xB1 SER 8 H 0.00 0.10 0.21 -0.55 8.46 8.22 1i0xB1 SER 8 HA -0.01 0.23 0.76 -0.75 4.49 4.71 1i0xB1 SER 8 HB2 -0.02 0.03 0.14 -0.04 3.95 4.06 1i0xB1 SER 8 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 1i0xB1 ASN 9 H -0.03 0.49 -0.14 -0.55 8.53 8.31 1i0xB1 ASN 9 HA -0.16 0.14 0.76 -0.75 4.76 4.75 1i0xB1 ASN 9 HB2 -0.08 0.10 0.15 -0.04 2.88 3.01 1i0xB1 ASN 9 HB3 -0.52 0.02 -0.05 -0.04 2.79 2.20 1i0xB1 ASN 9 HD21 0.02 -0.06 0.07 -0.04 7.03 7.02 1i0xB1 ASN 9 HD22 0.06 0.01 0.07 -0.04 7.74 7.84 1i0xB1 CYS 10 H -0.26 0.21 0.18 -0.55 8.50 8.08 1i0xB1 CYS 10 HA -0.08 0.26 0.92 -0.75 4.58 4.91 1i0xB1 CYS 10 HB2 -0.07 0.03 -0.06 -0.04 2.97 2.82 1i0xB1 CYS 10 HB3 -0.10 -0.02 0.15 -0.04 2.97 2.96 1i0xB1 TYR 11 H 0.11 0.75 0.34 -0.55 8.29 8.93 1i0xB1 TYR 11 HA 0.04 0.18 1.00 -0.75 4.56 5.02 1i0xB1 TYR 11 HB2 0.12 0.01 0.01 -0.04 3.06 3.16 1i0xB1 TYR 11 HB3 0.06 -0.00 -0.03 -0.04 2.98 2.96 1i0xB1 TYR 11 HD2 0.02 0.01 -0.15 -0.04 7.15 6.98 1i0xB1 TYR 11 HE2 -0.01 0.05 -0.34 -0.04 6.85 6.50 1i0xB1 SER 12 H 0.18 0.08 0.23 -0.55 8.46 8.41 1i0xB1 SER 12 HA 0.10 0.27 0.87 -0.75 4.49 4.97 1i0xB1 SER 12 HB2 0.05 0.04 0.22 -0.04 3.95 4.23 1i0xB1 SER 12 HB3 0.06 0.23 0.16 -0.04 3.93 4.33 1i0xB1 SER 13 H 0.08 0.28 0.18 -0.55 8.46 8.45 1i0xB1 SER 13 HA 0.21 0.10 0.39 -0.75 4.49 4.44 1i0xB1 SER 13 HB2 0.05 0.02 0.12 -0.04 3.95 4.10 1i0xB1 SER 13 HB3 0.06 0.04 0.04 -0.04 3.93 4.04 1i0xB1 SER 14 H 0.06 0.10 -0.22 -0.55 8.46 7.85 1i0xB1 SER 14 HA 0.02 0.11 0.44 -0.75 4.49 4.31 1i0xB1 SER 14 HB2 0.04 -0.02 0.07 -0.04 3.95 4.00 1i0xB1 SER 14 HB3 0.03 0.07 -0.03 -0.04 3.93 3.96 1i0xB1 ASP 15 H 0.08 0.08 -0.18 -0.55 8.40 7.83 1i0xB1 ASP 15 HA 0.06 0.11 0.40 -0.75 4.63 4.44 1i0xB1 ASP 15 HB2 0.18 0.06 0.15 -0.04 2.71 3.06 1i0xB1 ASP 15 HB3 0.16 0.05 0.02 -0.04 2.70 2.90 1i0xB1 VAL 16 H 0.03 0.39 -0.29 -0.55 8.24 7.81 1i0xB1 VAL 16 HA -0.15 0.02 0.37 -0.75 4.13 3.62 1i0xB1 VAL 16 HB -0.02 0.12 0.11 -0.04 2.12 2.30 1i0xB1 VAL 16 HG13 -0.23 -0.00 -0.17 -0.04 0.97 0.52 1i0xB1 VAL 16 HG23 -0.35 0.01 -0.10 -0.04 0.95 0.48 1i0xB1 SER 17 H -0.01 0.60 0.00 -0.55 8.46 8.51 1i0xB1 SER 17 HA -0.06 0.03 0.41 -0.75 4.49 4.12 1i0xB1 SER 17 HB2 -0.04 -0.00 0.04 -0.04 3.95 3.91 1i0xB1 SER 17 HB3 -0.02 0.01 0.11 -0.04 3.93 3.98 1i0xB1 THR 18 H 0.00 0.54 -0.26 -0.55 8.28 8.00 1i0xB1 THR 18 HA -0.01 0.04 0.47 -0.75 4.39 4.14 1i0xB1 THR 18 HB 0.03 0.09 0.15 -0.04 4.32 4.55 1i0xB1 THR 18 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 1i0xB1 ALA 19 H 0.02 0.54 -0.06 -0.55 8.40 8.36 1i0xB1 ALA 19 HA 0.25 0.00 0.49 -0.75 4.34 4.33 1i0xB1 ALA 19 HB3 0.11 0.03 0.14 -0.04 1.41 1.65 1i0xB1 GLN 20 H -0.01 0.70 -0.11 -0.55 8.47 8.50 1i0xB1 GLN 20 HA -0.05 -0.02 0.29 -0.75 4.36 3.82 1i0xB1 GLN 20 HB2 -0.06 0.08 0.06 -0.04 2.15 2.18 1i0xB1 GLN 20 HB3 -0.12 0.09 0.09 -0.04 2.02 2.04 1i0xB1 GLN 20 HG2 -0.35 0.00 -0.19 -0.04 2.40 1.82 1i0xB1 GLN 20 HG3 -0.03 -0.07 -0.12 -0.04 2.39 2.13 1i0xB1 GLN 20 HE21 -0.12 -0.04 -0.13 -0.04 6.97 6.64 1i0xB1 GLN 20 HE22 -0.25 -0.01 -0.24 -0.04 7.69 7.16 1i0xB1 ALA 21 H -0.11 0.52 -0.29 -0.55 8.40 7.98 1i0xB1 ALA 21 HA -0.17 0.01 0.40 -0.75 4.34 3.83 1i0xB1 ALA 21 HB3 -0.08 0.03 0.11 -0.04 1.41 1.44 1i0xB1 ALA 22 H -0.12 0.43 -0.21 -0.55 8.40 7.95 1i0xB1 ALA 22 HA -0.18 0.02 0.47 -0.75 4.34 3.89 1i0xB1 ALA 22 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 1i0xB1 GLY 23 H -0.89 0.52 -0.08 -0.55 8.43 7.44 1i0xB1 GLY 23 HA2 -1.94 0.05 0.43 -0.51 4.01 2.04 1i0xB1 GLY 23 HA3 -1.22 0.02 0.27 -0.51 4.01 2.56 1i0xB1 TYR 24 H -0.59 0.62 -0.15 -0.55 8.29 7.63 1i0xB1 TYR 24 HA -0.56 0.01 0.34 -0.75 4.56 3.59 1i0xB1 TYR 24 HB2 -0.91 0.04 0.07 -0.04 3.06 2.22 1i0xB1 TYR 24 HB3 -0.42 0.08 0.08 -0.04 2.98 2.68 1i0xB1 TYR 24 HD2 -0.28 0.00 -0.07 -0.04 7.15 6.76 1i0xB1 TYR 24 HE2 0.01 0.04 -0.06 -0.04 6.85 6.80 1i0xB1 LYS 25 H -0.26 0.50 -0.25 -0.55 8.42 7.85 1i0xB1 LYS 25 HA -0.23 -0.01 0.41 -0.75 4.32 3.74 1i0xB1 LYS 25 HB2 -0.13 0.03 0.14 -0.04 1.87 1.86 1i0xB1 LYS 25 HB3 -0.20 0.17 0.20 -0.04 1.79 1.93 1i0xB1 LYS 25 HG2 -0.09 -0.04 -0.02 -0.04 1.46 1.28 1i0xB1 LYS 25 HG3 -0.12 0.01 -0.24 -0.04 1.46 1.06 1i0xB1 LYS 25 HD2 -0.13 -0.02 0.05 -0.04 1.69 1.56 1i0xB1 LYS 25 HD3 -0.08 -0.01 0.01 -0.04 1.68 1.55 1i0xB1 LYS 25 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1i0xB1 LYS 25 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.84 1i0xB1 LEU 26 H -0.30 0.48 -0.12 -0.55 8.37 7.87 1i0xB1 LEU 26 HA -0.11 -0.04 0.39 -0.75 4.35 3.84 1i0xB1 LEU 26 HB2 -0.27 0.09 0.21 -0.04 1.64 1.63 1i0xB1 LEU 26 HB3 -0.01 0.25 0.03 -0.04 1.64 1.86 1i0xB1 LEU 26 HG -0.16 0.02 0.04 -0.04 1.64 1.49 1i0xB1 LEU 26 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 1i0xB1 LEU 26 HD23 0.02 -0.03 -0.13 -0.04 0.89 0.71 1i0xB1 HIS 27 H -0.11 0.49 -0.19 -0.55 8.41 8.06 1i0xB1 HIS 27 HA -0.13 0.06 0.39 -0.75 4.63 4.20 1i0xB1 HIS 27 HB2 -0.04 -0.03 0.03 -0.04 3.26 3.19 1i0xB1 HIS 27 HB3 -0.25 0.10 0.16 -0.04 3.20 3.16 1i0xB1 HIS 27 HD2 -0.28 0.04 -0.11 -0.04 6.97 6.57 1i0xB1 HIS 27 HE1 -0.38 -0.05 -0.07 -0.04 7.75 7.21 1i0xB1 GLU 28 H -0.39 0.64 -0.09 -0.55 8.60 8.22 1i0xB1 GLU 28 HA -0.45 -0.00 0.46 -0.75 4.29 3.54 1i0xB1 GLU 28 HB2 -0.34 0.11 0.18 -0.04 2.09 2.00 1i0xB1 GLU 28 HB3 -0.27 -0.08 0.03 -0.04 1.99 1.63 1i0xB1 GLU 28 HG2 -1.13 0.17 0.07 -0.04 2.34 1.42 1i0xB1 GLU 28 HG3 -0.60 -0.09 -0.01 -0.04 2.34 1.59 1i0xB1 ASP 29 H -0.20 0.47 -0.21 -0.55 8.40 7.91 1i0xB1 ASP 29 HA -0.12 0.05 0.58 -0.75 4.63 4.38 1i0xB1 ASP 29 HB2 -0.09 0.04 0.09 -0.04 2.71 2.70 1i0xB1 ASP 29 HB3 -0.07 -0.08 0.10 -0.04 2.70 2.61 1i0xB1 GLY 30 H -0.19 0.33 -0.49 -0.55 8.43 7.53 1i0xB1 GLY 30 HA2 -0.11 0.04 0.30 -0.51 4.01 3.74 1i0xB1 GLY 30 HA3 -0.08 -0.04 0.42 -0.51 4.01 3.80 1i0xB1 GLU 31 H -0.04 0.51 -0.00 -0.55 8.60 8.52 1i0xB1 GLU 31 HA 0.02 0.15 0.90 -0.75 4.29 4.61 1i0xB1 GLU 31 HB2 -0.00 -0.04 -0.03 -0.04 2.09 1.98 1i0xB1 GLU 31 HB3 0.03 -0.03 0.05 -0.04 1.99 2.00 1i0xB1 THR 32 H 0.08 0.19 0.17 -0.55 8.28 8.16 1i0xB1 THR 32 HA 0.22 0.37 0.73 -0.75 4.39 4.95 1i0xB1 THR 32 HB 0.19 -0.11 -0.32 -0.04 4.32 4.04 1i0xB1 THR 32 HG23 0.15 0.03 -0.45 -0.04 1.22 0.91 1i0xB1 VAL 33 H 0.36 0.70 0.30 -0.55 8.24 9.05 1i0xB1 VAL 33 HA 0.12 0.16 0.82 -0.75 4.13 4.48 1i0xB1 VAL 33 HB 0.05 -0.02 -0.13 -0.04 2.12 1.98 1i0xB1 VAL 33 HG13 0.13 0.01 -0.22 -0.04 0.97 0.85 1i0xB1 VAL 33 HG23 0.38 0.01 -0.24 -0.04 0.95 1.06 1i0xB1 GLY 34 H 0.09 0.17 0.19 -0.55 8.43 8.33 1i0xB1 GLY 34 HA2 0.14 0.34 0.51 -0.51 4.01 4.50 1i0xB1 GLY 34 HA3 0.37 0.06 0.57 -0.51 4.01 4.51 1i0xB1 SER 35 H 0.15 0.21 0.17 -0.55 8.46 8.45 1i0xB1 SER 35 HA 0.05 0.11 0.41 -0.75 4.49 4.31 1i0xB1 SER 35 HB2 0.07 0.01 0.15 -0.04 3.95 4.14 1i0xB1 SER 35 HB3 0.09 -0.03 0.12 -0.04 3.93 4.07 1i0xB1 ASN 36 H 0.06 0.04 -0.19 -0.55 8.53 7.90 1i0xB1 ASN 36 HA -0.08 0.22 0.73 -0.75 4.76 4.88 1i0xB1 ASN 36 HB2 -0.03 -0.08 0.03 -0.04 2.88 2.76 1i0xB1 ASN 36 HB3 -0.62 0.05 0.04 -0.04 2.79 2.22 1i0xB1 ASN 36 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 1i0xB1 ASN 36 HD22 -0.00 -0.02 -0.29 -0.04 7.74 7.38 1i0xB1 SER 37 H 0.00 0.35 -0.70 -0.55 8.46 7.57 1i0xB1 SER 37 HA 0.09 0.06 0.12 -0.75 4.49 4.00 1i0xB1 SER 37 HB2 0.01 -0.01 -0.18 -0.04 3.95 3.72 1i0xB1 SER 37 HB3 -0.01 0.06 -0.08 -0.04 3.93 3.86 1i0xB1 TYR 38 H 0.31 0.47 0.10 -0.55 8.29 8.61 1i0xB1 TYR 38 HA 0.30 0.11 0.62 -0.75 4.56 4.84 1i0xB1 TYR 38 HB2 0.27 -0.01 0.10 -0.04 3.06 3.38 1i0xB1 TYR 38 HB3 0.34 0.00 0.08 -0.04 2.98 3.36 1i0xB1 TYR 38 HD2 -0.04 0.04 -0.03 -0.04 7.15 7.08 1i0xB1 TYR 38 HE2 -0.04 -0.06 -0.09 -0.04 6.85 6.62 1i0xB1 PRO 39 HA 0.58 0.13 0.54 -0.51 4.44 5.18 1i0xB1 PRO 39 HB2 0.26 -0.02 -0.06 -0.04 2.28 2.42 1i0xB1 PRO 39 HB3 0.51 -0.09 0.06 -0.04 2.02 2.47 1i0xB1 PRO 39 HG2 0.21 0.03 -0.00 -0.04 2.03 2.24 1i0xB1 PRO 39 HG3 0.14 0.15 0.10 -0.04 2.03 2.37 1i0xB1 PRO 39 HD2 0.22 0.35 0.41 -0.04 3.68 4.62 1i0xB1 PRO 39 HD3 0.18 -0.01 0.23 -0.04 3.65 4.01 1i0xB1 HIS 40 H 0.06 0.32 0.34 -0.55 8.41 8.58 1i0xB1 HIS 40 HA 0.25 0.15 0.69 -0.75 4.63 4.97 1i0xB1 HIS 40 HB2 0.11 -0.13 0.19 -0.04 3.26 3.40 1i0xB1 HIS 40 HB3 0.10 0.45 0.01 -0.04 3.20 3.73 1i0xB1 HIS 40 HD2 -0.36 0.31 -0.15 -0.04 6.97 6.72 1i0xB1 HIS 40 HE1 0.19 -0.12 -0.02 -0.04 7.75 7.75 1i0xB1 LYS 41 H 0.32 0.14 0.17 -0.55 8.42 8.49 1i0xB1 LYS 41 HA -0.18 0.24 0.60 -0.75 4.32 4.22 1i0xB1 LYS 41 HB2 0.10 0.02 0.17 -0.04 1.87 2.12 1i0xB1 LYS 41 HB3 0.05 -0.05 0.05 -0.04 1.79 1.80 1i0xB1 TYR 42 H -0.07 0.76 0.14 -0.55 8.29 8.57 1i0xB1 TYR 42 HA -0.01 0.12 0.79 -0.75 4.56 4.70 1i0xB1 TYR 42 HB2 -0.14 0.05 -0.14 -0.04 3.06 2.80 1i0xB1 TYR 42 HB3 -0.09 -0.03 -0.18 -0.04 2.98 2.64 1i0xB1 TYR 42 HD2 -0.04 0.09 -0.10 -0.04 7.15 7.07 1i0xB1 TYR 42 HE2 0.06 0.06 -0.08 -0.04 6.85 6.85 1i0xB1 ASN 43 H -0.55 0.19 0.06 -0.55 8.53 7.69 1i0xB1 ASN 43 HA -0.23 0.18 0.54 -0.75 4.76 4.51 1i0xB1 ASN 43 HB2 -1.35 -0.07 0.03 -0.04 2.88 1.45 1i0xB1 ASN 43 HB3 -0.36 0.06 0.04 -0.04 2.79 2.49 1i0xB1 ASN 43 HD21 -0.05 0.05 -0.08 -0.04 7.03 6.90 1i0xB1 ASN 43 HD22 -0.12 0.02 -0.07 -0.04 7.74 7.53 1i0xB1 ASN 44 H -1.51 0.03 -0.25 -0.55 8.53 6.25 1i0xB1 ASN 44 HA -0.46 -0.05 0.26 -0.75 4.76 3.76 1i0xB1 ASN 44 HB2 0.20 0.04 -0.19 -0.04 2.88 2.88 1i0xB1 ASN 44 HB3 0.02 0.28 0.12 -0.04 2.79 3.17 1i0xB1 ASN 44 HD21 -0.21 0.33 0.05 -0.04 7.03 7.16 1i0xB1 ASN 44 HD22 0.10 0.07 0.03 -0.04 7.74 7.89 1i0xB1 TYR 45 H -0.50 0.06 -0.07 -0.55 8.29 7.22 1i0xB1 TYR 45 HA -0.10 0.18 0.35 -0.75 4.56 4.24 1i0xB1 TYR 45 HB2 -0.05 -0.04 0.02 -0.04 3.06 2.94 1i0xB1 TYR 45 HB3 -0.06 0.07 0.01 -0.04 2.98 2.96 1i0xB1 TYR 45 HD2 -0.03 0.05 -0.03 -0.04 7.15 7.10 1i0xB1 TYR 45 HE2 -0.01 0.05 -0.01 -0.04 6.85 6.83 1i0xB1 GLU 46 H -0.13 -0.07 -0.27 -0.55 8.60 7.59 1i0xB1 GLU 46 HA -0.17 0.12 0.35 -0.75 4.29 3.84 1i0xB1 GLU 46 HB2 -0.82 -0.12 -0.05 -0.04 2.09 1.06 1i0xB1 GLU 46 HB3 -1.21 0.07 -0.05 -0.04 1.99 0.76 1i0xB1 GLU 46 HG2 0.05 0.22 0.05 -0.04 2.34 2.62 1i0xB1 GLU 46 HG3 -0.04 0.07 0.07 -0.04 2.34 2.39 1i0xB1 GLY 47 H -0.23 0.30 -0.59 -0.55 8.43 7.35 1i0xB1 GLY 47 HA2 -0.14 0.10 0.26 -0.51 4.01 3.73 1i0xB1 GLY 47 HA3 -0.14 0.08 0.35 -0.51 4.01 3.79 1i0xB1 PHE 48 H -0.44 -0.08 -0.15 -0.55 8.34 7.12 1i0xB1 PHE 48 HA -0.23 0.11 0.40 -0.75 4.62 4.14 1i0xB1 PHE 48 HB2 -1.37 -0.05 -0.06 -0.04 3.15 1.63 1i0xB1 PHE 48 HB3 -0.73 0.05 -0.10 -0.04 3.06 2.24 1i0xB1 PHE 48 HD2 -0.05 0.02 -0.10 -0.04 7.28 7.11 1i0xB1 PHE 48 HE2 0.08 -0.02 -0.12 -0.04 7.38 7.28 1i0xB1 PHE 48 HZ 0.12 0.07 -0.57 -0.04 7.32 6.90 1i0xB1 ASP 49 H -0.04 0.12 0.08 -0.55 8.40 8.01 1i0xB1 ASP 49 HA -0.05 0.18 0.62 -0.75 4.63 4.61 1i0xB1 ASP 49 HB2 0.01 -0.05 0.21 -0.04 2.71 2.84 1i0xB1 ASP 49 HB3 0.02 0.03 0.10 -0.04 2.70 2.81 1i0xB1 PHE 50 H -0.11 0.31 -0.04 -0.55 8.34 7.94 1i0xB1 PHE 50 HA -0.02 0.12 0.55 -0.75 4.62 4.52 1i0xB1 PHE 50 HB2 -0.01 0.06 0.05 -0.04 3.15 3.21 1i0xB1 PHE 50 HB3 -0.05 -0.05 0.07 -0.04 3.06 2.98 1i0xB1 PHE 50 HD2 -0.52 0.11 -0.12 -0.04 7.28 6.70 1i0xB1 PHE 50 HE2 -0.21 -0.04 -0.18 -0.04 7.38 6.91 1i0xB1 PHE 50 HZ -0.17 -0.05 -0.20 -0.04 7.32 6.85 1i0xB1 SER 51 H 0.17 0.17 0.21 -0.55 8.46 8.46 1i0xB1 SER 51 HA 0.10 0.17 0.68 -0.75 4.49 4.69 1i0xB1 SER 51 HB2 0.06 0.01 0.06 -0.04 3.95 4.05 1i0xB1 SER 51 HB3 0.06 -0.02 0.14 -0.04 3.93 4.06 1i0xB1 VAL 52 H 0.16 0.10 -0.09 -0.55 8.24 7.86 1i0xB1 VAL 52 HA 0.08 0.17 0.80 -0.75 4.13 4.43 1i0xB1 VAL 52 HB 0.07 -0.02 -0.01 -0.04 2.12 2.12 1i0xB1 VAL 52 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.76 1i0xB1 VAL 52 HG23 0.09 0.00 -0.27 -0.04 0.95 0.73 1i0xB1 SER 53 H 0.07 0.09 0.07 -0.55 8.46 8.14 1i0xB1 SER 53 HA 0.11 0.13 0.48 -0.75 4.49 4.46 1i0xB1 SER 53 HB2 -0.02 0.03 0.10 -0.04 3.95 4.02 1i0xB1 SER 53 HB3 0.03 -0.01 0.05 -0.04 3.93 3.96 1i0xB1 SER 54 H -0.20 0.07 0.11 -0.55 8.46 7.90 1i0xB1 SER 54 HA -1.20 0.15 0.24 -0.75 4.49 2.92 1i0xB1 SER 54 HB2 -0.50 -0.08 0.13 -0.04 3.95 3.47 1i0xB1 SER 54 HB3 -0.84 0.03 0.04 -0.04 3.93 3.12 1i0xB1 PRO 55 HA -0.42 0.03 0.40 -0.51 4.44 3.94 1i0xB1 PRO 55 HB2 -0.41 0.10 0.01 -0.04 2.28 1.94 1i0xB1 PRO 55 HB3 -0.17 0.03 0.12 -0.04 2.02 1.96 1i0xB1 PRO 55 HG2 0.03 -0.03 0.06 -0.04 2.03 2.05 1i0xB1 PRO 55 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 1i0xB1 PRO 55 HD2 -0.03 0.11 0.43 -0.04 3.68 4.15 1i0xB1 PRO 55 HD3 -0.07 0.08 0.17 -0.04 3.65 3.79 1i0xB1 TYR 56 H -0.33 0.22 0.23 -0.55 8.29 7.86 1i0xB1 TYR 56 HA -0.24 0.31 0.95 -0.75 4.56 4.82 1i0xB1 TYR 56 HB2 0.03 0.18 0.09 -0.04 3.06 3.32 1i0xB1 TYR 56 HB3 -0.11 -0.03 -0.00 -0.04 2.98 2.79 1i0xB1 TYR 56 HD2 -0.01 0.06 -0.19 -0.04 7.15 6.97 1i0xB1 TYR 56 HE2 0.09 0.08 -0.26 -0.04 6.85 6.72 1i0xB1 TYR 57 H -0.27 0.60 0.36 -0.55 8.29 8.43 1i0xB1 TYR 57 HA -0.13 0.16 0.86 -0.75 4.56 4.69 1i0xB1 TYR 57 HB2 -1.32 -0.02 -0.02 -0.04 3.06 1.66 1i0xB1 TYR 57 HB3 -0.38 0.06 -0.13 -0.04 2.98 2.49 1i0xB1 TYR 57 HD2 -0.16 0.02 -0.34 -0.04 7.15 6.63 1i0xB1 TYR 57 HE2 -0.00 -0.03 -0.16 -0.04 6.85 6.61 1i0xB1 GLU 58 H -0.09 0.63 0.27 -0.55 8.60 8.85 1i0xB1 GLU 58 HA -0.26 0.30 1.11 -0.75 4.29 4.69 1i0xB1 GLU 58 HB2 -0.26 -0.01 -0.03 -0.04 2.09 1.75 1i0xB1 GLU 58 HB3 -0.29 -0.11 -0.04 -0.04 1.99 1.51 1i0xB1 GLU 58 HG2 -0.13 0.09 -0.05 -0.04 2.34 2.22 1i0xB1 GLU 58 HG3 -0.23 -0.02 -0.02 -0.04 2.34 2.03 1i0xB1 TRP 59 H -0.05 0.49 0.33 -0.55 7.97 8.19 1i0xB1 TRP 59 HA -0.18 0.13 0.77 -0.75 4.62 4.59 1i0xB1 TRP 59 HB2 0.21 0.05 -0.14 -0.04 3.23 3.31 1i0xB1 TRP 59 HB3 0.12 -0.03 0.01 -0.04 3.23 3.29 1i0xB1 TRP 59 HD1 -0.01 -0.16 -0.29 -0.04 7.22 6.71 1i0xB1 TRP 59 HE1 0.03 -0.10 0.11 -0.04 10.20 10.20 1i0xB1 TRP 59 HE3 0.20 -0.03 -0.02 -0.04 7.59 7.70 1i0xB1 TRP 59 HZ2 0.13 0.06 -0.03 -0.04 7.44 7.56 1i0xB1 TRP 59 HZ3 0.30 0.18 -0.36 -0.04 7.13 7.20 1i0xB1 TRP 59 HH2 0.18 0.04 -0.17 -0.04 7.19 7.20 1i0xB1 PRO 60 HA -0.57 0.27 0.74 -0.51 4.44 4.37 1i0xB1 PRO 60 HB2 -1.26 -0.13 0.03 -0.04 2.28 0.88 1i0xB1 PRO 60 HB3 -0.80 0.29 0.14 -0.04 2.02 1.61 1i0xB1 PRO 60 HG2 -2.13 -0.04 0.03 -0.04 2.03 -0.15 1i0xB1 PRO 60 HG3 -1.58 0.08 0.00 -0.04 2.03 0.49 1i0xB1 PRO 60 HD2 -2.09 0.08 0.16 -0.04 3.68 1.80 1i0xB1 PRO 60 HD3 -1.22 0.14 0.17 -0.04 3.65 2.70 1i0xB1 ILE 61 H -0.32 0.56 0.18 -0.55 8.25 8.12 1i0xB1 ILE 61 HA -0.17 0.13 0.82 -0.75 4.18 4.20 1i0xB1 ILE 61 HB -0.26 0.02 -0.10 -0.04 1.89 1.50 1i0xB1 ILE 61 HG12 -0.56 -0.00 -0.31 -0.04 1.49 0.58 1i0xB1 ILE 61 HG13 -0.19 0.05 -0.00 -0.04 1.21 1.03 1i0xB1 ILE 61 HG23 -0.47 -0.01 -0.25 -0.04 0.93 0.16 1i0xB1 ILE 61 HD13 -0.64 -0.03 -0.23 -0.04 0.88 -0.06 1i0xB1 LEU 62 H -0.02 0.26 0.10 -0.55 8.37 8.17 1i0xB1 LEU 62 HA 0.05 0.16 0.93 -0.75 4.35 4.74 1i0xB1 LEU 62 HB2 0.06 0.19 0.11 -0.04 1.64 1.96 1i0xB1 LEU 62 HB3 0.05 -0.12 0.03 -0.04 1.64 1.56 1i0xB1 LEU 62 HG -0.02 -0.02 -0.20 -0.04 1.64 1.36 1i0xB1 LEU 62 HD13 0.11 0.01 -0.27 -0.04 0.93 0.73 1i0xB1 LEU 62 HD23 -0.02 0.04 -0.17 -0.04 0.89 0.70 1i0xB1 SER 63 H 0.12 0.18 0.17 -0.55 8.46 8.38 1i0xB1 SER 63 HA 0.09 0.13 0.33 -0.75 4.49 4.29 1i0xB1 SER 63 HB2 -0.08 0.07 0.10 -0.04 3.95 4.00 1i0xB1 SER 63 HB3 -0.02 -0.01 0.13 -0.04 3.93 3.98 1i0xB1 SER 64 H 0.06 -0.01 -0.35 -0.55 8.46 7.61 1i0xB1 SER 64 HA 0.02 0.14 0.47 -0.75 4.49 4.37 1i0xB1 SER 64 HB2 0.03 0.07 0.06 -0.04 3.95 4.07 1i0xB1 SER 64 HB3 0.03 0.00 0.07 -0.04 3.93 3.99 1i0xB1 GLY 65 H 0.09 0.35 -0.25 -0.55 8.43 8.07 1i0xB1 GLY 65 HA2 0.09 0.02 0.29 -0.51 4.01 3.89 1i0xB1 GLY 65 HA3 0.06 0.19 0.80 -0.51 4.01 4.54 1i0xB1 ASP 66 H 0.05 -0.08 -0.25 -0.55 8.40 7.57 1i0xB1 ASP 66 HA 0.05 0.11 0.45 -0.75 4.63 4.49 1i0xB1 ASP 66 HB2 0.05 -0.12 -0.03 -0.04 2.71 2.56 1i0xB1 ASP 66 HB3 0.04 0.12 -0.08 -0.04 2.70 2.74 1i0xB1 VAL 67 H 0.07 0.14 0.13 -0.55 8.24 8.04 1i0xB1 VAL 67 HA 0.16 0.07 0.61 -0.75 4.13 4.21 1i0xB1 VAL 67 HB 0.12 -0.03 0.10 -0.04 2.12 2.27 1i0xB1 VAL 67 HG13 0.31 0.06 -0.06 -0.04 0.97 1.24 1i0xB1 VAL 67 HG23 0.10 0.01 -0.03 -0.04 0.95 0.99 1i0xB1 TYR 68 H 0.20 0.18 0.12 -0.55 8.29 8.24 1i0xB1 TYR 68 HA -0.09 -0.07 0.30 -0.75 4.56 3.95 1i0xB1 TYR 68 HB2 -0.55 0.08 0.03 -0.04 3.06 2.58 1i0xB1 TYR 68 HB3 -1.03 0.09 0.06 -0.04 2.98 2.06 1i0xB1 TYR 68 HD2 -0.65 0.09 -0.16 -0.04 7.15 6.40 1i0xB1 TYR 68 HE2 0.01 0.11 -0.55 -0.04 6.85 6.38 1i0xB1 SER 69 H -0.57 -0.09 0.15 -0.55 8.46 7.41 1i0xB1 SER 69 HA -0.03 0.29 0.82 -0.75 4.49 4.81 1i0xB1 SER 69 HB2 -0.04 0.03 0.14 -0.04 3.95 4.03 1i0xB1 SER 69 HB3 -0.02 0.13 -0.11 -0.04 3.93 3.90 1i0xB1 GLY 70 H -1.79 -0.00 0.01 -0.55 8.43 6.10 1i0xB1 GLY 70 HA2 -0.25 0.03 0.11 -0.51 4.01 3.39 1i0xB1 GLY 70 HA3 -0.15 0.25 0.96 -0.51 4.01 4.55 1i0xB1 GLY 71 H -0.46 -0.11 -0.04 -0.55 8.43 7.27 1i0xB1 GLY 71 HA2 0.01 0.20 0.61 -0.51 4.01 4.32 1i0xB1 GLY 71 HA3 -0.01 -0.00 0.35 -0.51 4.01 3.83 1i0xB1 SER 72 H 0.09 0.13 0.12 -0.55 8.46 8.24 1i0xB1 SER 72 HA 0.13 0.17 0.59 -0.75 4.49 4.61 1i0xB1 SER 72 HB2 0.06 0.02 0.14 -0.04 3.95 4.13 1i0xB1 SER 72 HB3 0.06 -0.02 0.13 -0.04 3.93 4.06 1i0xB1 PRO 73 HA -0.37 0.03 0.41 -0.51 4.44 4.01 1i0xB1 PRO 73 HB2 -0.38 0.12 -0.02 -0.04 2.28 1.97 1i0xB1 PRO 73 HB3 -0.53 -0.01 0.06 -0.04 2.02 1.50 1i0xB1 PRO 73 HG2 0.03 0.09 0.07 -0.04 2.03 2.18 1i0xB1 PRO 73 HG3 0.16 0.03 0.06 -0.04 2.03 2.23 1i0xB1 PRO 73 HD2 0.09 0.04 0.27 -0.04 3.68 4.03 1i0xB1 PRO 73 HD3 0.19 0.25 0.28 -0.04 3.65 4.33 1i0xB1 GLY 74 H 0.00 0.02 -0.17 -0.55 8.43 7.74 1i0xB1 GLY 74 HA2 0.02 0.01 0.32 -0.51 4.01 3.84 1i0xB1 GLY 74 HA3 -0.01 0.05 0.50 -0.51 4.01 4.04 1i0xB1 ALA 75 H 0.04 0.07 0.21 -0.55 8.40 8.18 1i0xB1 ALA 75 HA 0.21 0.26 0.68 -0.75 4.34 4.74 1i0xB1 ALA 75 HB3 0.10 -0.06 0.13 -0.04 1.41 1.55 1i0xB1 ASP 76 H 0.01 0.11 0.08 -0.55 8.40 8.05 1i0xB1 ASP 76 HA -0.00 0.25 1.05 -0.75 4.63 5.18 1i0xB1 ASP 76 HB2 -0.00 0.18 0.14 -0.04 2.71 2.99 1i0xB1 ASP 76 HB3 -0.02 0.05 0.07 -0.04 2.70 2.76 1i0xB1 ARG 77 H -0.18 0.73 0.40 -0.55 8.46 8.86 1i0xB1 ARG 77 HA -0.29 0.20 1.01 -0.75 4.34 4.50 1i0xB1 ARG 77 HB2 -0.45 -0.11 -0.09 -0.04 1.90 1.21 1i0xB1 ARG 77 HB3 -0.34 0.01 -0.06 -0.04 1.80 1.37 1i0xB1 ARG 77 HG2 -0.08 -0.04 -0.73 -0.04 1.67 0.79 1i0xB1 ARG 77 HG3 -0.14 -0.03 -0.25 -0.04 1.67 1.21 1i0xB1 ARG 77 HD2 -0.35 -0.06 -0.33 -0.04 3.22 2.43 1i0xB1 ARG 77 HD3 -0.46 0.07 -0.30 -0.04 3.22 2.49 1i0xB1 VAL 78 H -0.15 0.76 0.36 -0.55 8.24 8.66 1i0xB1 VAL 78 HA -0.26 0.14 1.02 -0.75 4.13 4.27 1i0xB1 VAL 78 HB -0.05 0.02 0.03 -0.04 2.12 2.07 1i0xB1 VAL 78 HG13 -0.20 -0.01 -0.05 -0.04 0.97 0.67 1i0xB1 VAL 78 HG23 0.25 0.04 -0.09 -0.04 0.95 1.12 1i0xB1 VAL 79 H -0.29 0.60 0.36 -0.55 8.24 8.37 1i0xB1 VAL 79 HA -0.35 0.45 1.18 -0.75 4.13 4.65 1i0xB1 VAL 79 HB -0.64 -0.12 0.11 -0.04 2.12 1.43 1i0xB1 VAL 79 HG13 -0.46 0.01 -0.16 -0.04 0.97 0.31 1i0xB1 VAL 79 HG23 -0.72 -0.01 -0.28 -0.04 0.95 -0.10 1i0xB1 PHE 80 H -0.61 0.58 0.34 -0.55 8.34 8.09 1i0xB1 PHE 80 HA -0.11 0.21 1.04 -0.75 4.62 5.00 1i0xB1 PHE 80 HB2 -0.10 -0.03 -0.09 -0.04 3.15 2.89 1i0xB1 PHE 80 HB3 -0.11 -0.06 -0.23 -0.04 3.06 2.62 1i0xB1 PHE 80 HD2 0.02 0.08 -0.27 -0.04 7.28 7.07 1i0xB1 PHE 80 HE2 -0.14 0.00 -0.20 -0.04 7.38 7.00 1i0xB1 PHE 80 HZ -0.09 0.11 -0.37 -0.04 7.32 6.93 1i0xB1 ASN 81 H 0.19 0.23 0.20 -0.55 8.53 8.60 1i0xB1 ASN 81 HA 0.19 0.33 1.12 -0.75 4.76 5.65 1i0xB1 ASN 81 HB2 0.03 0.15 0.23 -0.04 2.88 3.24 1i0xB1 ASN 81 HB3 0.14 0.03 -0.02 -0.04 2.79 2.90 1i0xB1 ASN 81 HD21 0.04 -0.08 -0.02 -0.04 7.03 6.93 1i0xB1 ASN 81 HD22 0.06 0.45 -0.00 -0.04 7.74 8.20 1i0xB1 GLU 82 H 0.16 0.32 0.12 -0.55 8.60 8.66 1i0xB1 GLU 82 HA 0.33 0.12 0.32 -0.75 4.29 4.31 1i0xB1 GLU 82 HB2 0.18 0.06 0.12 -0.04 2.09 2.41 1i0xB1 GLU 82 HB3 0.13 -0.01 0.00 -0.04 1.99 2.07 1i0xB1 GLU 82 HG2 0.15 0.00 0.01 -0.04 2.34 2.45 1i0xB1 GLU 82 HG3 0.19 0.01 0.01 -0.04 2.34 2.51 1i0xB1 ASN 83 H 0.09 0.04 -0.30 -0.55 8.53 7.81 1i0xB1 ASN 83 HA 0.09 0.26 0.76 -0.75 4.76 5.11 1i0xB1 ASN 83 HB2 0.02 -0.06 0.03 -0.04 2.88 2.83 1i0xB1 ASN 83 HB3 -0.01 0.03 0.14 -0.04 2.79 2.91 1i0xB1 ASN 83 HD21 0.04 0.02 -0.03 -0.04 7.03 7.01 1i0xB1 ASN 83 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.70 1i0xB1 ASN 84 H -0.08 0.51 -0.47 -0.55 8.53 7.94 1i0xB1 ASN 84 HA -0.42 0.08 0.22 -0.75 4.76 3.89 1i0xB1 ASN 84 HB2 -2.22 0.04 -0.17 -0.04 2.88 0.49 1i0xB1 ASN 84 HB3 -0.59 0.10 0.05 -0.04 2.79 2.31 1i0xB1 ASN 84 HD21 -0.34 -0.04 -0.07 -0.04 7.03 6.54 1i0xB1 ASN 84 HD22 -0.41 0.02 -0.02 -0.04 7.74 7.29 1i0xB1 GLN 85 H -0.02 -0.04 -0.26 -0.55 8.47 7.60 1i0xB1 GLN 85 HA -0.07 0.17 0.68 -0.75 4.36 4.39 1i0xB1 GLN 85 HB2 0.02 -0.09 -0.00 -0.04 2.15 2.03 1i0xB1 GLN 85 HB3 -0.01 0.08 -0.06 -0.04 2.02 1.99 1i0xB1 GLN 85 HG2 -0.03 0.07 -0.06 -0.04 2.40 2.34 1i0xB1 GLN 85 HG3 -0.03 0.01 -0.21 -0.04 2.39 2.12 1i0xB1 GLN 85 HE21 0.01 0.00 0.00 -0.04 6.97 6.95 1i0xB1 GLN 85 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.66 1i0xB1 LEU 86 H -0.05 0.17 0.11 -0.55 8.37 8.05 1i0xB1 LEU 86 HA -0.05 0.11 0.62 -0.75 4.35 4.28 1i0xB1 LEU 86 HB2 -0.07 0.02 0.05 -0.04 1.64 1.60 1i0xB1 LEU 86 HB3 -0.05 -0.01 0.12 -0.04 1.64 1.66 1i0xB1 LEU 86 HG -0.15 -0.01 -0.36 -0.04 1.64 1.08 1i0xB1 LEU 86 HD13 -0.16 0.05 -0.04 -0.04 0.93 0.74 1i0xB1 LEU 86 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.63 1i0xB1 ALA 87 H -0.25 0.74 0.47 -0.55 8.40 8.81 1i0xB1 ALA 87 HA -0.29 0.01 0.59 -0.75 4.34 3.90 1i0xB1 ALA 87 HB3 -1.12 -0.01 -0.05 -0.04 1.41 0.19 1i0xB1 GLY 88 H -0.44 0.37 0.27 -0.55 8.43 8.09 1i0xB1 GLY 88 HA2 -0.15 0.11 0.29 -0.51 4.01 3.75 1i0xB1 GLY 88 HA3 -0.18 0.08 0.37 -0.51 4.01 3.76 1i0xB1 VAL 89 H -0.18 0.31 0.19 -0.55 8.24 8.01 1i0xB1 VAL 89 HA -0.33 0.24 1.07 -0.75 4.13 4.36 1i0xB1 VAL 89 HB -0.28 0.01 0.12 -0.04 2.12 1.92 1i0xB1 VAL 89 HG13 -0.30 0.01 -0.09 -0.04 0.97 0.54 1i0xB1 VAL 89 HG23 -0.95 -0.01 -0.14 -0.04 0.95 -0.19 1i0xB1 ILE 90 H -0.30 0.68 0.32 -0.55 8.25 8.40 1i0xB1 ILE 90 HA -0.16 0.15 1.12 -0.75 4.18 4.54 1i0xB1 ILE 90 HB -0.14 0.02 0.01 -0.04 1.89 1.73 1i0xB1 ILE 90 HG12 -0.55 0.05 -0.10 -0.04 1.49 0.84 1i0xB1 ILE 90 HG13 -0.67 0.02 -0.26 -0.04 1.21 0.26 1i0xB1 ILE 90 HG23 -0.42 -0.03 -0.35 -0.04 0.93 0.09 1i0xB1 ILE 90 HD13 -1.21 -0.01 -0.18 -0.04 0.88 -0.56 1i0xB1 THR 91 H 0.12 0.56 0.35 -0.55 8.28 8.76 1i0xB1 THR 91 HA 0.11 0.32 0.86 -0.75 4.39 4.93 1i0xB1 THR 91 HB 0.06 0.03 -0.24 -0.04 4.32 4.13 1i0xB1 THR 91 HG23 0.07 0.03 -0.15 -0.04 1.22 1.13 1i0xB1 HIS 92 H 0.12 0.42 0.27 -0.55 8.41 8.68 1i0xB1 HIS 92 HA -0.07 0.32 0.67 -0.75 4.63 4.79 1i0xB1 HIS 92 HB2 -0.02 -0.12 0.13 -0.04 3.26 3.20 1i0xB1 HIS 92 HB3 -0.08 0.04 0.03 -0.04 3.20 3.15 1i0xB1 HIS 92 HD2 -0.00 0.01 0.02 -0.04 6.97 6.96 1i0xB1 HIS 92 HE1 -0.74 0.16 -0.15 -0.04 7.75 6.97 1i0xB1 THR 93 H 0.11 -0.02 -0.12 -0.55 8.28 7.70 1i0xB1 THR 93 HA 0.06 0.08 0.47 -0.75 4.39 4.26 1i0xB1 THR 93 HB 0.06 -0.02 -0.02 -0.04 4.32 4.30 1i0xB1 THR 93 HG23 0.03 0.00 -0.04 -0.04 1.22 1.17 1i0xB1 GLY 94 H 0.04 0.20 0.20 -0.55 8.43 8.33 1i0xB1 GLY 94 HA2 0.04 -0.02 0.33 -0.51 4.01 3.84 1i0xB1 GLY 94 HA3 0.05 0.13 0.66 -0.51 4.01 4.34 1i0xB1 ALA 95 H 0.07 0.40 -0.38 -0.55 8.40 7.95 1i0xB1 ALA 95 HA 0.07 0.10 0.65 -0.75 4.34 4.40 1i0xB1 ALA 95 HB3 0.10 0.02 -0.27 -0.04 1.41 1.21 1i0xB1 SER 96 H 0.04 0.10 0.08 -0.55 8.46 8.13 1i0xB1 SER 96 HA 0.01 0.19 0.84 -0.75 4.49 4.78 1i0xB1 SER 96 HB2 0.01 -0.02 0.04 -0.04 3.95 3.95 1i0xB1 SER 96 HB3 0.00 -0.03 0.06 -0.04 3.93 3.92 1i0xB1 GLY 97 H -0.01 0.11 0.14 -0.55 8.43 8.13 1i0xB1 GLY 97 HA2 -0.03 0.04 0.34 -0.51 4.01 3.86 1i0xB1 GLY 97 HA3 -0.02 -0.01 0.42 -0.51 4.01 3.89 1i0xB1 ASN 98 H -0.02 0.10 0.16 -0.55 8.53 8.22 1i0xB1 ASN 98 HA -0.19 0.21 0.77 -0.75 4.76 4.80 1i0xB1 ASN 98 HB2 0.00 -0.02 0.09 -0.04 2.88 2.90 1i0xB1 ASN 98 HB3 -0.02 0.01 0.17 -0.04 2.79 2.92 1i0xB1 ASN 98 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.94 1i0xB1 ASN 98 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.69 1i0xB1 ASN 99 H 0.01 0.44 -0.23 -0.55 8.53 8.20 1i0xB1 ASN 99 HA 0.08 0.03 0.61 -0.75 4.76 4.73 1i0xB1 ASN 99 HB2 0.05 0.08 0.06 -0.04 2.88 3.04 1i0xB1 ASN 99 HB3 0.09 0.01 0.11 -0.04 2.79 2.96 1i0xB1 ASN 99 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 1i0xB1 ASN 99 HD22 0.02 0.09 -0.01 -0.04 7.74 7.80 1i0xB1 PHE 100 H 0.31 0.08 0.16 -0.55 8.34 8.34 1i0xB1 PHE 100 HA 0.07 0.36 0.84 -0.75 4.62 5.14 1i0xB1 PHE 100 HB2 0.34 -0.12 -0.04 -0.04 3.15 3.29 1i0xB1 PHE 100 HB3 0.15 -0.01 -0.05 -0.04 3.06 3.11 1i0xB1 PHE 100 HD2 -0.00 -0.10 -0.23 -0.04 7.28 6.91 1i0xB1 PHE 100 HE2 -0.12 0.03 -0.14 -0.04 7.38 7.10 1i0xB1 PHE 100 HZ 0.05 0.02 -0.14 -0.04 7.32 7.21 1i0xB1 VAL 101 H 0.27 0.61 0.32 -0.55 8.24 8.89 1i0xB1 VAL 101 HA 0.39 0.13 0.73 -0.75 4.13 4.62 1i0xB1 VAL 101 HB 0.12 0.03 0.03 -0.04 2.12 2.26 1i0xB1 VAL 101 HG13 0.13 0.01 -0.27 -0.04 0.97 0.80 1i0xB1 VAL 101 HG23 0.10 0.02 -0.20 -0.04 0.95 0.82 1i0xB1 GLU 102 H 0.02 0.13 0.11 -0.55 8.60 8.32 1i0xB1 GLU 102 HA -0.30 0.05 0.72 -0.75 4.29 4.00 1i0xB1 GLU 102 HB2 -0.13 -0.03 0.10 -0.04 2.09 1.99 1i0xB1 GLU 102 HB3 -0.17 0.19 0.06 -0.04 1.99 2.03 1i0xB1 GLU 102 HG2 -1.01 -0.02 -0.04 -0.04 2.34 1.24 1i0xB1 GLU 102 HG3 -1.35 -0.07 -0.01 -0.04 2.34 0.87 1i0xB1 CYS 103 H -0.07 0.56 0.39 -0.55 8.50 8.84 1i0xB1 CYS 103 HA 0.04 0.09 0.62 -0.75 4.58 4.57 1i0xB1 CYS 103 HB2 0.11 -0.03 -0.06 -0.04 2.97 2.96 1i0xB1 CYS 103 HB3 0.13 0.02 -0.49 -0.04 2.97 2.58 1i0xB1 THR 104 H 0.05 0.35 0.22 -0.55 8.28 8.35 1i0xB1 THR 104 HA 0.02 0.25 0.65 -0.75 4.39 4.55 1i0xB1 THR 104 HB 0.00 0.01 0.08 -0.04 4.32 4.38 1i0xB1 THR 104 HG23 0.02 0.03 -0.04 -0.04 1.22 1.18