============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 2 0.840 45.935 21.624 17.962 -99.200 -91.000 TYR 7 0.840 59.283 18.899 26.977 -99.200 -91.000 PHE 30 1.000 49.028 15.308 9.381 -99.200 -91.000 TYR 34 0.840 49.572 17.580 14.045 -99.200 -91.000 TYR 88 0.840 45.776 27.113 19.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r5pA1 THR 7 HA -0.08 -0.02 0.25 -0.75 4.39 3.80 1r5pA1 THR 7 HB -0.06 -0.02 0.02 -0.04 4.32 4.22 1r5pA1 THR 7 HG23 -0.10 -0.05 -0.27 -0.04 1.22 0.76 1r5pA1 TYR 8 H 0.07 0.57 0.25 -0.55 8.29 8.63 1r5pA1 TYR 8 HA 0.05 0.07 0.68 -0.75 4.56 4.61 1r5pA1 TYR 8 HB2 -0.14 0.09 0.19 -0.04 3.06 3.16 1r5pA1 TYR 8 HB3 0.10 -0.07 -0.11 -0.04 2.98 2.86 1r5pA1 TYR 8 HD2 -0.03 0.04 -0.07 -0.04 7.15 7.06 1r5pA1 TYR 8 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.80 1r5pA1 VAL 9 H 0.07 0.91 0.31 -0.55 8.24 8.98 1r5pA1 VAL 9 HA 0.08 0.14 0.86 -0.75 4.13 4.45 1r5pA1 VAL 9 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 1r5pA1 VAL 9 HG13 -0.01 -0.03 -0.39 -0.04 0.97 0.50 1r5pA1 VAL 9 HG23 -0.05 0.03 -0.17 -0.04 0.95 0.72 1r5pA1 LEU 10 H 0.08 0.74 0.37 -0.55 8.37 9.01 1r5pA1 LEU 10 HA 0.05 0.16 0.82 -0.75 4.35 4.63 1r5pA1 LEU 10 HB2 -0.02 0.00 0.07 -0.04 1.64 1.65 1r5pA1 LEU 10 HB3 -0.00 0.01 0.21 -0.04 1.64 1.82 1r5pA1 LEU 10 HG -0.03 -0.06 -0.30 -0.04 1.64 1.21 1r5pA1 LEU 10 HD13 -0.02 0.05 -0.02 -0.04 0.93 0.90 1r5pA1 LEU 10 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.67 1r5pA1 LYS 11 H 0.03 0.67 0.33 -0.55 8.42 8.90 1r5pA1 LYS 11 HA -0.11 0.28 0.98 -0.75 4.32 4.71 1r5pA1 LYS 11 HB2 0.06 -0.06 0.13 -0.04 1.87 1.95 1r5pA1 LYS 11 HB3 -0.35 -0.01 -0.07 -0.04 1.79 1.32 1r5pA1 LYS 11 HG2 -0.08 -0.01 -0.15 -0.04 1.46 1.17 1r5pA1 LYS 11 HG3 -0.00 0.05 -0.37 -0.04 1.46 1.10 1r5pA1 LYS 11 HD2 0.03 0.02 -0.12 -0.04 1.69 1.58 1r5pA1 LYS 11 HD3 0.09 -0.02 -0.11 -0.04 1.68 1.60 1r5pA1 LYS 11 HE2 0.11 -0.00 -0.09 -0.04 2.99 2.97 1r5pA1 LYS 11 HE3 -0.01 -0.01 -0.11 -0.04 2.99 2.82 1r5pA1 LEU 12 H -0.16 0.64 0.39 -0.55 8.37 8.70 1r5pA1 LEU 12 HA 0.02 0.23 1.04 -0.75 4.35 4.88 1r5pA1 LEU 12 HB2 -0.06 -0.06 0.15 -0.04 1.64 1.63 1r5pA1 LEU 12 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.58 1r5pA1 LEU 12 HG -0.03 0.03 -0.13 -0.04 1.64 1.47 1r5pA1 LEU 12 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1r5pA1 LEU 12 HD23 -0.00 0.03 -0.25 -0.04 0.89 0.63 1r5pA1 TYR 13 H 0.23 0.54 0.29 -0.55 8.29 8.80 1r5pA1 TYR 13 HA 0.00 0.27 0.97 -0.75 4.56 5.05 1r5pA1 TYR 13 HB2 0.00 -0.10 0.12 -0.04 3.06 3.04 1r5pA1 TYR 13 HB3 0.00 0.04 0.03 -0.04 2.98 3.01 1r5pA1 TYR 13 HD2 0.00 0.05 -0.15 -0.04 7.15 7.01 1r5pA1 TYR 13 HE2 0.01 0.02 -0.14 -0.04 6.85 6.69 1r5pA1 VAL 14 H 0.05 0.67 0.39 -0.55 8.24 8.80 1r5pA1 VAL 14 HA 0.05 0.33 1.24 -0.75 4.13 5.00 1r5pA1 VAL 14 HB 0.01 0.22 -0.07 -0.04 2.12 2.25 1r5pA1 VAL 14 HG13 0.01 -0.03 -0.36 -0.04 0.97 0.55 1r5pA1 VAL 14 HG23 0.00 -0.07 -0.19 -0.04 0.95 0.65 1r5pA1 ALA 15 H 0.03 0.83 0.28 -0.55 8.40 8.99 1r5pA1 ALA 15 HA 0.02 -0.03 0.77 -0.75 4.34 4.35 1r5pA1 ALA 15 HB3 0.02 0.03 0.17 -0.04 1.41 1.59 1r5pA1 GLY 16 H 0.02 0.05 -0.18 -0.55 8.43 7.77 1r5pA1 GLY 16 HA2 0.01 -0.05 0.30 -0.51 4.01 3.75 1r5pA1 GLY 16 HA3 0.01 0.20 0.45 -0.51 4.01 4.15 1r5pA1 ASN 17 H 0.00 0.20 0.16 -0.55 8.53 8.35 1r5pA1 ASN 17 HA 0.00 0.19 0.88 -0.75 4.76 5.08 1r5pA1 ASN 17 HB2 -0.00 0.02 -0.07 -0.04 2.88 2.79 1r5pA1 ASN 17 HB3 -0.00 -0.03 0.01 -0.04 2.79 2.73 1r5pA1 ASN 17 HD21 -0.00 0.01 -0.11 -0.04 7.03 6.89 1r5pA1 ASN 17 HD22 -0.00 0.03 -0.05 -0.04 7.74 7.68 1r5pA1 THR 18 H 0.00 0.13 0.24 -0.55 8.28 8.10 1r5pA1 THR 18 HA 0.00 0.31 0.73 -0.75 4.39 4.67 1r5pA1 THR 18 HB 0.00 0.07 0.18 -0.04 4.32 4.54 1r5pA1 THR 18 HG23 0.00 0.07 -0.15 -0.04 1.22 1.10 1r5pA1 PRO 19 HA -0.00 0.10 0.48 -0.51 4.44 4.50 1r5pA1 PRO 19 HB2 0.00 0.02 0.10 -0.04 2.28 2.36 1r5pA1 PRO 19 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 1r5pA1 PRO 19 HG2 0.00 0.10 0.09 -0.04 2.03 2.18 1r5pA1 PRO 19 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 1r5pA1 PRO 19 HD2 0.00 0.15 0.24 -0.04 3.68 4.03 1r5pA1 PRO 19 HD3 0.00 0.21 0.14 -0.04 3.65 3.96 1r5pA1 ASN 20 H 0.00 0.16 -0.20 -0.55 8.53 7.94 1r5pA1 ASN 20 HA 0.00 0.14 0.47 -0.75 4.76 4.62 1r5pA1 ASN 20 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 1r5pA1 ASN 20 HB3 0.00 0.04 -0.05 -0.04 2.79 2.75 1r5pA1 ASN 20 HD21 0.00 0.06 0.00 -0.04 7.03 7.06 1r5pA1 ASN 20 HD22 0.00 0.00 0.03 -0.04 7.74 7.73 1r5pA1 SER 21 H 0.00 0.07 -0.14 -0.55 8.46 7.85 1r5pA1 SER 21 HA -0.00 0.08 0.48 -0.75 4.49 4.30 1r5pA1 SER 21 HB2 -0.00 0.07 0.07 -0.04 3.95 4.04 1r5pA1 SER 21 HB3 0.00 0.05 0.12 -0.04 3.93 4.06 1r5pA1 VAL 22 H -0.00 0.67 -0.07 -0.55 8.24 8.29 1r5pA1 VAL 22 HA -0.00 0.03 0.38 -0.75 4.13 3.79 1r5pA1 VAL 22 HB -0.00 0.08 0.12 -0.04 2.12 2.28 1r5pA1 VAL 22 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.84 1r5pA1 VAL 22 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.88 1r5pA1 ARG 23 H -0.00 0.43 -0.25 -0.55 8.46 8.09 1r5pA1 ARG 23 HA -0.00 0.04 0.40 -0.75 4.34 4.02 1r5pA1 ARG 23 HB2 -0.00 0.16 0.25 -0.04 1.90 2.26 1r5pA1 ARG 23 HB3 0.00 0.00 -0.01 -0.04 1.80 1.75 1r5pA1 ARG 23 HG2 0.00 -0.03 0.05 -0.04 1.67 1.65 1r5pA1 ARG 23 HG3 0.00 -0.00 0.05 -0.04 1.67 1.67 1r5pA1 ARG 23 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 1r5pA1 ARG 23 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.17 1r5pA1 ALA 24 H -0.00 0.56 -0.12 -0.55 8.40 8.29 1r5pA1 ALA 24 HA -0.00 0.01 0.46 -0.75 4.34 4.05 1r5pA1 ALA 24 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1r5pA1 LEU 25 H -0.00 0.64 -0.17 -0.55 8.37 8.29 1r5pA1 LEU 25 HA -0.01 0.01 0.44 -0.75 4.35 4.04 1r5pA1 LEU 25 HB2 -0.01 0.09 0.11 -0.04 1.64 1.79 1r5pA1 LEU 25 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.55 1r5pA1 LEU 25 HG -0.01 0.05 0.01 -0.04 1.64 1.65 1r5pA1 LEU 25 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 1r5pA1 LEU 25 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1r5pA1 LYS 26 H -0.00 0.45 -0.28 -0.55 8.42 8.03 1r5pA1 LYS 26 HA 0.00 0.03 0.43 -0.75 4.32 4.03 1r5pA1 LYS 26 HB2 0.00 0.18 0.20 -0.04 1.87 2.21 1r5pA1 LYS 26 HB3 0.00 -0.04 0.05 -0.04 1.79 1.76 1r5pA1 LYS 26 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 1r5pA1 LYS 26 HG3 -0.00 0.13 0.09 -0.04 1.46 1.64 1r5pA1 LYS 26 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 1r5pA1 LYS 26 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 1r5pA1 LYS 26 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1r5pA1 LYS 26 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1r5pA1 THR 27 H 0.00 0.43 -0.13 -0.55 8.28 8.03 1r5pA1 THR 27 HA 0.01 0.02 0.40 -0.75 4.39 4.06 1r5pA1 THR 27 HB 0.00 0.11 0.20 -0.04 4.32 4.59 1r5pA1 THR 27 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 1r5pA1 LEU 28 H -0.00 0.63 -0.10 -0.55 8.37 8.35 1r5pA1 LEU 28 HA 0.00 -0.03 0.35 -0.75 4.35 3.92 1r5pA1 LEU 28 HB2 -0.01 0.09 0.12 -0.04 1.64 1.80 1r5pA1 LEU 28 HB3 -0.01 0.13 0.09 -0.04 1.64 1.81 1r5pA1 LEU 28 HG -0.02 -0.05 0.03 -0.04 1.64 1.56 1r5pA1 LEU 28 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.80 1r5pA1 LEU 28 HD23 -0.03 -0.02 -0.15 -0.04 0.89 0.66 1r5pA1 LYS 29 H 0.00 0.54 -0.27 -0.55 8.42 8.14 1r5pA1 LYS 29 HA 0.02 -0.03 0.42 -0.75 4.32 3.97 1r5pA1 LYS 29 HB2 0.00 0.07 0.15 -0.04 1.87 2.05 1r5pA1 LYS 29 HB3 0.01 0.14 0.19 -0.04 1.79 2.09 1r5pA1 LYS 29 HG2 0.02 -0.01 -0.09 -0.04 1.46 1.33 1r5pA1 LYS 29 HG3 0.01 -0.08 0.10 -0.04 1.46 1.45 1r5pA1 LYS 29 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1r5pA1 LYS 29 HD3 0.00 -0.00 0.01 -0.04 1.68 1.66 1r5pA1 LYS 29 HE2 0.00 0.02 0.06 -0.04 2.99 3.04 1r5pA1 LYS 29 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1r5pA1 ASN 30 H 0.01 0.58 -0.08 -0.55 8.53 8.50 1r5pA1 ASN 30 HA 0.03 0.02 0.46 -0.75 4.76 4.51 1r5pA1 ASN 30 HB2 0.01 0.09 0.18 -0.04 2.88 3.12 1r5pA1 ASN 30 HB3 0.02 -0.05 0.01 -0.04 2.79 2.72 1r5pA1 ASN 30 HD21 0.01 -0.07 -0.03 -0.04 7.03 6.89 1r5pA1 ASN 30 HD22 0.01 -0.04 -0.10 -0.04 7.74 7.57 1r5pA1 ILE 31 H 0.03 0.74 -0.01 -0.55 8.25 8.45 1r5pA1 ILE 31 HA 0.04 0.02 0.50 -0.75 4.18 3.99 1r5pA1 ILE 31 HB 0.03 0.07 0.10 -0.04 1.89 2.06 1r5pA1 ILE 31 HG12 0.02 -0.03 0.03 -0.04 1.49 1.47 1r5pA1 ILE 31 HG13 0.02 0.14 0.05 -0.04 1.21 1.38 1r5pA1 ILE 31 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.80 1r5pA1 ILE 31 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.75 1r5pA1 LEU 32 H 0.05 0.62 -0.13 -0.55 8.37 8.36 1r5pA1 LEU 32 HA 0.21 -0.02 0.40 -0.75 4.35 4.18 1r5pA1 LEU 32 HB2 0.06 0.16 0.15 -0.04 1.64 1.97 1r5pA1 LEU 32 HB3 0.13 0.01 -0.12 -0.04 1.64 1.62 1r5pA1 LEU 32 HG -0.02 0.07 0.02 -0.04 1.64 1.67 1r5pA1 LEU 32 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.66 1r5pA1 LEU 32 HD23 -0.20 -0.02 -0.01 -0.04 0.89 0.61 1r5pA1 GLU 33 H 0.08 0.60 -0.05 -0.55 8.60 8.67 1r5pA1 GLU 33 HA 0.11 -0.08 0.47 -0.75 4.29 4.03 1r5pA1 GLU 33 HB2 0.05 0.08 0.18 -0.04 2.09 2.35 1r5pA1 GLU 33 HB3 0.05 -0.04 0.05 -0.04 1.99 2.01 1r5pA1 GLU 33 HG2 0.06 -0.03 0.08 -0.04 2.34 2.41 1r5pA1 GLU 33 HG3 0.06 0.07 0.13 -0.04 2.34 2.57 1r5pA1 GLN 34 H 0.06 0.50 -0.29 -0.55 8.47 8.19 1r5pA1 GLN 34 HA 0.02 0.01 0.45 -0.75 4.36 4.08 1r5pA1 GLN 34 HB2 0.02 0.13 0.18 -0.04 2.15 2.44 1r5pA1 GLN 34 HB3 0.03 0.04 0.27 -0.04 2.02 2.32 1r5pA1 GLN 34 HG2 -0.01 -0.00 -0.11 -0.04 2.40 2.24 1r5pA1 GLN 34 HG3 0.00 -0.03 0.04 -0.04 2.39 2.36 1r5pA1 GLN 34 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1r5pA1 GLN 34 HE22 0.00 0.00 -0.00 -0.04 7.69 7.66 1r5pA1 GLU 35 H 0.07 0.70 0.11 -0.55 8.60 8.94 1r5pA1 GLU 35 HA -0.16 0.10 0.64 -0.75 4.29 4.12 1r5pA1 GLU 35 HB2 0.05 0.00 0.10 -0.04 2.09 2.20 1r5pA1 GLU 35 HB3 -0.39 -0.04 0.11 -0.04 1.99 1.63 1r5pA1 GLU 35 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.24 1r5pA1 GLU 35 HG3 0.05 0.25 0.16 -0.04 2.34 2.76 1r5pA1 PHE 36 H 0.24 0.61 -0.04 -0.55 8.34 8.60 1r5pA1 PHE 36 HA 0.07 0.29 1.11 -0.75 4.62 5.34 1r5pA1 PHE 36 HB2 0.26 0.08 0.12 -0.04 3.15 3.57 1r5pA1 PHE 36 HB3 0.16 -0.10 0.19 -0.04 3.06 3.27 1r5pA1 PHE 36 HD2 0.12 0.02 0.02 -0.04 7.28 7.39 1r5pA1 PHE 36 HE2 0.06 -0.04 -0.01 -0.04 7.38 7.36 1r5pA1 PHE 36 HZ 0.05 -0.02 -0.01 -0.04 7.32 7.30 1r5pA1 GLN 37 H 0.08 0.35 -0.19 -0.55 8.47 8.16 1r5pA1 GLN 37 HA 0.06 0.20 0.44 -0.75 4.36 4.31 1r5pA1 GLN 37 HB2 0.04 0.03 -0.17 -0.04 2.15 2.01 1r5pA1 GLN 37 HB3 0.03 -0.04 0.22 -0.04 2.02 2.19 1r5pA1 GLN 37 HG2 -0.01 0.07 -0.13 -0.04 2.40 2.29 1r5pA1 GLN 37 HG3 -0.00 -0.05 -0.02 -0.04 2.39 2.27 1r5pA1 GLN 37 HE21 0.01 -0.04 0.04 -0.04 6.97 6.93 1r5pA1 GLN 37 HE22 0.00 -0.04 0.04 -0.04 7.69 7.65 1r5pA1 GLY 38 H 0.12 0.08 -0.15 -0.55 8.43 7.93 1r5pA1 GLY 38 HA2 0.06 -0.00 0.31 -0.51 4.01 3.87 1r5pA1 GLY 38 HA3 0.04 0.20 0.83 -0.51 4.01 4.58 1r5pA1 ILE 39 H 0.11 0.68 -0.08 -0.55 8.25 8.42 1r5pA1 ILE 39 HA -0.01 0.05 0.51 -0.75 4.18 3.98 1r5pA1 ILE 39 HB 0.09 0.02 0.17 -0.04 1.89 2.12 1r5pA1 ILE 39 HG12 0.03 -0.05 0.07 -0.04 1.49 1.50 1r5pA1 ILE 39 HG13 0.08 0.14 0.07 -0.04 1.21 1.45 1r5pA1 ILE 39 HG23 -0.57 -0.02 -0.08 -0.04 0.93 0.21 1r5pA1 ILE 39 HD13 0.14 -0.02 0.05 -0.04 0.88 1.01 1r5pA1 TYR 40 H 0.18 0.05 -0.20 -0.55 8.29 7.76 1r5pA1 TYR 40 HA 0.07 0.45 1.07 -0.75 4.56 5.40 1r5pA1 TYR 40 HB2 -0.01 -0.09 -0.01 -0.04 3.06 2.91 1r5pA1 TYR 40 HB3 -0.02 0.00 -0.05 -0.04 2.98 2.87 1r5pA1 TYR 40 HD2 -0.18 0.02 -0.03 -0.04 7.15 6.92 1r5pA1 TYR 40 HE2 -0.69 -0.01 -0.05 -0.04 6.85 6.07 1r5pA1 ALA 41 H 0.15 0.57 0.32 -0.55 8.40 8.90 1r5pA1 ALA 41 HA 0.07 0.13 0.81 -0.75 4.34 4.60 1r5pA1 ALA 41 HB3 0.02 0.02 -0.11 -0.04 1.41 1.30 1r5pA1 LEU 42 H 0.02 0.17 0.15 -0.55 8.37 8.16 1r5pA1 LEU 42 HA 0.00 0.30 0.98 -0.75 4.35 4.87 1r5pA1 LEU 42 HB2 0.00 -0.00 -0.00 -0.04 1.64 1.59 1r5pA1 LEU 42 HB3 0.00 -0.03 0.14 -0.04 1.64 1.70 1r5pA1 LEU 42 HG -0.03 -0.04 -0.35 -0.04 1.64 1.18 1r5pA1 LEU 42 HD13 -0.03 0.05 -0.02 -0.04 0.93 0.90 1r5pA1 LEU 42 HD23 -0.01 -0.04 -0.06 -0.04 0.89 0.74 1r5pA1 LYS 43 H -0.04 0.70 0.29 -0.55 8.42 8.81 1r5pA1 LYS 43 HA -0.05 0.14 0.81 -0.75 4.32 4.47 1r5pA1 LYS 43 HB2 -0.04 0.05 -0.14 -0.04 1.87 1.70 1r5pA1 LYS 43 HB3 -0.07 -0.01 -0.01 -0.04 1.79 1.65 1r5pA1 LYS 43 HG2 -0.13 -0.06 -0.34 -0.04 1.46 0.89 1r5pA1 LYS 43 HG3 -0.07 0.02 -0.07 -0.04 1.46 1.31 1r5pA1 LYS 43 HD2 -0.04 0.03 -0.09 -0.04 1.69 1.54 1r5pA1 LYS 43 HD3 -0.05 -0.01 -0.13 -0.04 1.68 1.45 1r5pA1 LYS 43 HE2 -0.03 -0.01 -0.09 -0.04 2.99 2.82 1r5pA1 LYS 43 HE3 -0.07 -0.03 -0.13 -0.04 2.99 2.72 1r5pA1 VAL 44 H -0.06 0.20 0.09 -0.55 8.24 7.91 1r5pA1 VAL 44 HA -0.12 0.24 1.06 -0.75 4.13 4.56 1r5pA1 VAL 44 HB -0.04 -0.02 0.11 -0.04 2.12 2.13 1r5pA1 VAL 44 HG13 -0.04 -0.02 -0.24 -0.04 0.97 0.63 1r5pA1 VAL 44 HG23 -0.04 -0.00 -0.12 -0.04 0.95 0.76 1r5pA1 ILE 45 H -0.23 0.84 0.32 -0.55 8.25 8.64 1r5pA1 ILE 45 HA -0.08 0.20 1.04 -0.75 4.18 4.58 1r5pA1 ILE 45 HB -0.44 -0.04 0.10 -0.04 1.89 1.47 1r5pA1 ILE 45 HG12 -0.15 0.02 -0.12 -0.04 1.49 1.21 1r5pA1 ILE 45 HG13 -0.16 0.04 -0.26 -0.04 1.21 0.79 1r5pA1 ILE 45 HG23 0.07 -0.01 -0.24 -0.04 0.93 0.71 1r5pA1 ILE 45 HD13 -0.68 0.01 -0.24 -0.04 0.88 -0.08 1r5pA1 ASP 46 H -0.02 0.24 0.08 -0.55 8.40 8.16 1r5pA1 ASP 46 HA 0.02 0.23 0.78 -0.75 4.63 4.91 1r5pA1 ASP 46 HB2 -0.00 0.07 0.01 -0.04 2.71 2.74 1r5pA1 ASP 46 HB3 -0.00 0.03 0.21 -0.04 2.70 2.89 1r5pA1 VAL 47 H 0.05 0.61 0.29 -0.55 8.24 8.65 1r5pA1 VAL 47 HA 0.05 0.20 -0.06 -0.75 4.13 3.57 1r5pA1 VAL 47 HB 0.04 0.03 0.09 -0.04 2.12 2.23 1r5pA1 VAL 47 HG13 0.12 0.04 -0.02 -0.04 0.97 1.07 1r5pA1 VAL 47 HG23 0.03 0.04 -0.09 -0.04 0.95 0.90 1r5pA1 LEU 48 H 0.02 -0.03 -0.42 -0.55 8.37 7.39 1r5pA1 LEU 48 HA 0.01 0.16 0.53 -0.75 4.35 4.30 1r5pA1 LEU 48 HB2 0.01 -0.15 0.04 -0.04 1.64 1.50 1r5pA1 LEU 48 HB3 0.01 0.05 -0.02 -0.04 1.64 1.63 1r5pA1 LEU 48 HG 0.01 0.05 0.01 -0.04 1.64 1.66 1r5pA1 LEU 48 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 1r5pA1 LEU 48 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.70 1r5pA1 LYS 49 H 0.01 0.32 -0.28 -0.55 8.42 7.93 1r5pA1 LYS 49 HA 0.01 0.16 0.80 -0.75 4.32 4.53 1r5pA1 LYS 49 HB2 0.01 0.04 0.17 -0.04 1.87 2.05 1r5pA1 LYS 49 HB3 0.00 0.00 0.00 -0.04 1.79 1.76 1r5pA1 LYS 49 HG2 0.00 0.05 -0.08 -0.04 1.46 1.39 1r5pA1 LYS 49 HG3 0.00 -0.13 -0.01 -0.04 1.46 1.28 1r5pA1 LYS 49 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 1r5pA1 LYS 49 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1r5pA1 LYS 49 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1r5pA1 LYS 49 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.88 1r5pA1 ASN 50 H 0.02 0.57 0.08 -0.55 8.53 8.65 1r5pA1 ASN 50 HA 0.02 0.19 0.80 -0.75 4.76 5.01 1r5pA1 ASN 50 HB2 0.02 -0.06 0.09 -0.04 2.88 2.89 1r5pA1 ASN 50 HB3 0.02 0.04 0.04 -0.04 2.79 2.84 1r5pA1 ASN 50 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.94 1r5pA1 ASN 50 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1r5pA1 PRO 51 HA 0.04 -0.02 0.54 -0.51 4.44 4.49 1r5pA1 PRO 51 HB2 0.01 -0.05 -0.04 -0.04 2.28 2.16 1r5pA1 PRO 51 HB3 0.02 0.19 0.12 -0.04 2.02 2.31 1r5pA1 PRO 51 HG2 0.01 -0.09 0.05 -0.04 2.03 1.97 1r5pA1 PRO 51 HG3 0.01 0.04 -0.01 -0.04 2.03 2.04 1r5pA1 PRO 51 HD2 0.01 0.18 -0.13 -0.04 3.68 3.71 1r5pA1 PRO 51 HD3 0.02 0.19 -0.52 -0.04 3.65 3.29 1r5pA1 GLN 52 H 0.02 0.09 -0.12 -0.55 8.47 7.91 1r5pA1 GLN 52 HA 0.01 0.03 0.41 -0.75 4.36 4.06 1r5pA1 GLN 52 HB2 0.02 -0.04 0.03 -0.04 2.15 2.12 1r5pA1 GLN 52 HB3 0.01 0.10 -0.09 -0.04 2.02 2.01 1r5pA1 GLN 52 HG2 0.01 0.01 -0.01 -0.04 2.40 2.37 1r5pA1 GLN 52 HG3 0.01 -0.00 -0.02 -0.04 2.39 2.33 1r5pA1 GLN 52 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 1r5pA1 GLN 52 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1r5pA1 LEU 53 H 0.01 0.10 0.18 -0.55 8.37 8.11 1r5pA1 LEU 53 HA 0.07 0.01 0.43 -0.75 4.35 4.10 1r5pA1 LEU 53 HB2 -0.01 -0.05 0.08 -0.04 1.64 1.62 1r5pA1 LEU 53 HB3 0.00 0.21 -0.09 -0.04 1.64 1.73 1r5pA1 LEU 53 HG -0.04 0.05 0.02 -0.04 1.64 1.63 1r5pA1 LEU 53 HD13 -0.11 0.01 -0.10 -0.04 0.93 0.69 1r5pA1 LEU 53 HD23 -0.06 -0.02 -0.18 -0.04 0.89 0.59 1r5pA1 ALA 54 H 0.06 0.04 0.14 -0.55 8.40 8.09 1r5pA1 ALA 54 HA 0.02 0.16 0.60 -0.75 4.34 4.36 1r5pA1 ALA 54 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 1r5pA1 GLU 55 H 0.02 0.11 0.12 -0.55 8.60 8.30 1r5pA1 GLU 55 HA 0.01 0.10 0.33 -0.75 4.29 3.98 1r5pA1 GLU 55 HB2 0.01 -0.09 0.10 -0.04 2.09 2.07 1r5pA1 GLU 55 HB3 0.01 0.05 0.01 -0.04 1.99 2.02 1r5pA1 GLU 55 HG2 0.01 -0.04 0.13 -0.04 2.34 2.39 1r5pA1 GLU 55 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1r5pA1 GLU 56 H 0.02 0.01 -0.10 -0.55 8.60 7.99 1r5pA1 GLU 56 HA 0.02 0.19 0.68 -0.75 4.29 4.43 1r5pA1 GLU 56 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 1r5pA1 GLU 56 HB3 0.02 -0.07 0.06 -0.04 1.99 1.96 1r5pA1 GLU 56 HG2 0.04 -0.02 -0.35 -0.04 2.34 1.97 1r5pA1 GLU 56 HG3 0.05 0.01 -0.20 -0.04 2.34 2.15 1r5pA1 ASP 57 H 0.04 0.11 -0.32 -0.55 8.40 7.69 1r5pA1 ASP 57 HA 0.12 -0.00 0.36 -0.75 4.63 4.36 1r5pA1 ASP 57 HB2 0.06 0.14 0.08 -0.04 2.71 2.95 1r5pA1 ASP 57 HB3 0.18 0.01 -0.05 -0.04 2.70 2.80 1r5pA1 LYS 58 H 0.05 0.29 0.22 -0.55 8.42 8.43 1r5pA1 LYS 58 HA -0.10 0.10 0.52 -0.75 4.32 4.08 1r5pA1 LYS 58 HB2 -0.04 -0.04 0.05 -0.04 1.87 1.80 1r5pA1 LYS 58 HB3 -0.01 0.16 -0.18 -0.04 1.79 1.71 1r5pA1 LYS 58 HG2 0.03 0.00 0.02 -0.04 1.46 1.46 1r5pA1 LYS 58 HG3 -0.01 -0.05 -0.22 -0.04 1.46 1.15 1r5pA1 LYS 58 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 1r5pA1 LYS 58 HD3 0.01 0.08 -0.06 -0.04 1.68 1.67 1r5pA1 LYS 58 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 1r5pA1 LYS 58 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1r5pA1 ILE 59 H -0.18 0.22 0.09 -0.55 8.25 7.83 1r5pA1 ILE 59 HA -0.29 0.25 0.99 -0.75 4.18 4.37 1r5pA1 ILE 59 HB -0.23 0.00 0.04 -0.04 1.89 1.67 1r5pA1 ILE 59 HG12 -1.90 0.06 -0.34 -0.04 1.49 -0.73 1r5pA1 ILE 59 HG13 -0.53 -0.04 -0.22 -0.04 1.21 0.37 1r5pA1 ILE 59 HG23 -0.16 0.01 -0.21 -0.04 0.93 0.53 1r5pA1 ILE 59 HD13 -0.32 0.00 -0.10 -0.04 0.88 0.43 1r5pA1 LEU 60 H -0.02 0.69 0.33 -0.55 8.37 8.83 1r5pA1 LEU 60 HA -0.03 0.14 0.90 -0.75 4.35 4.62 1r5pA1 LEU 60 HB2 0.01 0.07 0.11 -0.04 1.64 1.78 1r5pA1 LEU 60 HB3 -0.00 -0.06 0.13 -0.04 1.64 1.66 1r5pA1 LEU 60 HG 0.00 0.03 -0.07 -0.04 1.64 1.57 1r5pA1 LEU 60 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 1r5pA1 LEU 60 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 1r5pA1 ALA 61 H -0.01 0.12 0.19 -0.55 8.40 8.15 1r5pA1 ALA 61 HA -0.00 0.19 0.50 -0.75 4.34 4.26 1r5pA1 ALA 61 HB3 -0.01 0.01 0.13 -0.04 1.41 1.51 1r5pA1 THR 62 H 0.01 0.28 0.22 -0.55 8.28 8.23 1r5pA1 THR 62 HA 0.01 0.03 0.35 -0.75 4.39 4.03 1r5pA1 THR 62 HB 0.01 0.06 0.08 -0.04 4.32 4.42 1r5pA1 THR 62 HG23 0.00 0.00 -0.20 -0.04 1.22 0.99 1r5pA1 PRO 63 HA -0.00 0.08 0.34 -0.51 4.44 4.34 1r5pA1 PRO 63 HB2 -0.00 0.06 -0.05 -0.04 2.28 2.24 1r5pA1 PRO 63 HB3 -0.00 0.04 0.05 -0.04 2.02 2.07 1r5pA1 PRO 63 HG2 -0.00 -0.02 -0.03 -0.04 2.03 1.94 1r5pA1 PRO 63 HG3 -0.00 0.09 0.03 -0.04 2.03 2.10 1r5pA1 PRO 63 HD2 0.00 -0.09 0.08 -0.04 3.68 3.64 1r5pA1 PRO 63 HD3 0.00 0.18 0.06 -0.04 3.65 3.85 1r5pA1 THR 64 H -0.00 0.19 -0.52 -0.55 8.28 7.40 1r5pA1 THR 64 HA -0.00 0.10 0.48 -0.75 4.39 4.21 1r5pA1 THR 64 HB -0.00 -0.06 0.09 -0.04 4.32 4.31 1r5pA1 THR 64 HG23 0.00 0.20 0.11 -0.04 1.22 1.48 1r5pA1 LEU 65 H 0.00 0.22 -0.01 -0.55 8.37 8.04 1r5pA1 LEU 65 HA -0.01 0.09 0.31 -0.75 4.35 3.99 1r5pA1 LEU 65 HB2 0.01 0.04 -0.04 -0.04 1.64 1.61 1r5pA1 LEU 65 HB3 -0.00 0.00 -0.15 -0.04 1.64 1.46 1r5pA1 LEU 65 HG 0.01 -0.02 -0.02 -0.04 1.64 1.58 1r5pA1 LEU 65 HD13 0.04 0.01 -0.16 -0.04 0.93 0.77 1r5pA1 LEU 65 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 1r5pA1 SER 66 H -0.01 0.56 -0.24 -0.55 8.46 8.22 1r5pA1 SER 66 HA -0.03 0.00 0.28 -0.75 4.49 3.98 1r5pA1 SER 66 HB2 -0.02 -0.08 -0.02 -0.04 3.95 3.79 1r5pA1 SER 66 HB3 -0.01 0.08 0.03 -0.04 3.93 3.98 1r5pA1 LYS 67 H -0.01 0.31 -0.33 -0.55 8.42 7.83 1r5pA1 LYS 67 HA -0.02 0.03 0.33 -0.75 4.32 3.91 1r5pA1 LYS 67 HB2 -0.01 0.10 0.11 -0.04 1.87 2.03 1r5pA1 LYS 67 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.75 1r5pA1 LYS 67 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.45 1r5pA1 LYS 67 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.44 1r5pA1 LYS 67 HD2 -0.01 0.02 0.03 -0.04 1.69 1.70 1r5pA1 LYS 67 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1r5pA1 LYS 67 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1r5pA1 LYS 67 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 1r5pA1 ILE 68 H -0.03 0.40 -0.40 -0.55 8.25 7.67 1r5pA1 ILE 68 HA -0.03 0.14 0.64 -0.75 4.18 4.18 1r5pA1 ILE 68 HB -0.03 -0.05 0.12 -0.04 1.89 1.90 1r5pA1 ILE 68 HG12 -0.03 0.41 0.08 -0.04 1.49 1.91 1r5pA1 ILE 68 HG13 -0.06 -0.01 -0.36 -0.04 1.21 0.74 1r5pA1 ILE 68 HG23 -0.02 -0.02 -0.05 -0.04 0.93 0.81 1r5pA1 ILE 68 HD13 -0.02 -0.04 -0.03 -0.04 0.88 0.74 1r5pA1 LEU 69 H -0.06 0.42 -0.36 -0.55 8.37 7.82 1r5pA1 LEU 69 HA -0.19 0.17 0.78 -0.75 4.35 4.36 1r5pA1 LEU 69 HB2 -0.09 0.10 0.01 -0.04 1.64 1.62 1r5pA1 LEU 69 HB3 -0.18 -0.06 0.04 -0.04 1.64 1.40 1r5pA1 LEU 69 HG -0.08 0.10 -0.11 -0.04 1.64 1.51 1r5pA1 LEU 69 HD13 -0.08 -0.04 -0.12 -0.04 0.93 0.65 1r5pA1 LEU 69 HD23 -0.22 0.00 -0.12 -0.04 0.89 0.52 1r5pA1 PRO 70 HA 0.01 0.18 0.45 -0.51 4.44 4.57 1r5pA1 PRO 70 HB2 -0.05 -0.16 0.08 -0.04 2.28 2.11 1r5pA1 PRO 70 HB3 0.17 0.07 0.08 -0.04 2.02 2.30 1r5pA1 PRO 70 HG2 -0.64 0.03 0.06 -0.04 2.03 1.44 1r5pA1 PRO 70 HG3 -0.44 0.12 0.06 -0.04 2.03 1.72 1r5pA1 PRO 70 HD2 -0.38 0.03 0.17 -0.04 3.68 3.46 1r5pA1 PRO 70 HD3 -0.47 0.23 0.19 -0.04 3.65 3.56 1r5pA1 PRO 71 HA -0.00 0.07 0.40 -0.51 4.44 4.40 1r5pA1 PRO 71 HB2 0.02 0.02 0.12 -0.04 2.28 2.41 1r5pA1 PRO 71 HB3 0.01 0.01 0.07 -0.04 2.02 2.08 1r5pA1 PRO 71 HG2 0.03 0.04 0.10 -0.04 2.03 2.15 1r5pA1 PRO 71 HG3 0.02 0.09 0.11 -0.04 2.03 2.20 1r5pA1 PRO 71 HD2 0.07 0.08 0.22 -0.04 3.68 4.01 1r5pA1 PRO 71 HD3 0.03 0.25 0.22 -0.04 3.65 4.12 1r5pA1 PRO 72 HA 0.01 0.07 0.52 -0.51 4.44 4.53 1r5pA1 PRO 72 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 1r5pA1 PRO 72 HB3 0.02 0.05 0.08 -0.04 2.02 2.12 1r5pA1 PRO 72 HG2 0.04 0.02 -0.04 -0.04 2.03 2.01 1r5pA1 PRO 72 HG3 0.05 0.09 0.01 -0.04 2.03 2.14 1r5pA1 PRO 72 HD2 0.06 0.06 -0.11 -0.04 3.68 3.64 1r5pA1 PRO 72 HD3 0.04 0.14 0.08 -0.04 3.65 3.87 1r5pA1 VAL 73 H -0.01 0.27 -0.39 -0.55 8.24 7.56 1r5pA1 VAL 73 HA -0.03 -0.01 0.41 -0.75 4.13 3.75 1r5pA1 VAL 73 HB -0.09 0.29 0.09 -0.04 2.12 2.37 1r5pA1 VAL 73 HG13 -0.10 -0.01 -0.12 -0.04 0.97 0.70 1r5pA1 VAL 73 HG23 -0.07 -0.01 -0.01 -0.04 0.95 0.82 1r5pA1 ARG 74 H -0.03 0.57 -0.12 -0.55 8.46 8.32 1r5pA1 ARG 74 HA -0.03 0.01 0.30 -0.75 4.34 3.87 1r5pA1 ARG 74 HB2 -0.01 0.06 0.02 -0.04 1.90 1.92 1r5pA1 ARG 74 HB3 -0.02 -0.06 -0.07 -0.04 1.80 1.62 1r5pA1 ARG 74 HG2 -0.04 0.15 -0.09 -0.04 1.67 1.65 1r5pA1 ARG 74 HG3 -0.03 0.11 -0.39 -0.04 1.67 1.32 1r5pA1 ARG 74 HD2 -0.02 0.21 -0.07 -0.04 3.22 3.30 1r5pA1 ARG 74 HD3 -0.01 -0.10 -0.06 -0.04 3.22 3.01 1r5pA1 LYS 75 H -0.01 0.45 -0.32 -0.55 8.42 7.98 1r5pA1 LYS 75 HA -0.00 0.03 0.37 -0.75 4.32 3.96 1r5pA1 LYS 75 HB2 -0.00 0.06 0.10 -0.04 1.87 1.98 1r5pA1 LYS 75 HB3 -0.00 0.13 0.16 -0.04 1.79 2.04 1r5pA1 LYS 75 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 1r5pA1 LYS 75 HG3 -0.00 0.01 -0.01 -0.04 1.46 1.42 1r5pA1 LYS 75 HD2 -0.00 0.01 -0.56 -0.04 1.69 1.09 1r5pA1 LYS 75 HD3 -0.00 -0.04 -0.10 -0.04 1.68 1.50 1r5pA1 LYS 75 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1r5pA1 LYS 75 HE3 0.00 0.06 0.00 -0.04 2.99 3.02 1r5pA1 ILE 76 H -0.01 0.55 -0.05 -0.55 8.25 8.19 1r5pA1 ILE 76 HA -0.00 -0.01 0.40 -0.75 4.18 3.81 1r5pA1 ILE 76 HB -0.01 0.11 0.17 -0.04 1.89 2.12 1r5pA1 ILE 76 HG12 -0.00 -0.07 0.05 -0.04 1.49 1.44 1r5pA1 ILE 76 HG13 -0.00 0.10 0.09 -0.04 1.21 1.35 1r5pA1 ILE 76 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.76 1r5pA1 ILE 76 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.81 1r5pA1 ILE 77 H -0.01 0.71 -0.18 -0.55 8.25 8.21 1r5pA1 ILE 77 HA -0.01 -0.06 0.34 -0.75 4.18 3.70 1r5pA1 ILE 77 HB -0.02 0.16 0.10 -0.04 1.89 2.09 1r5pA1 ILE 77 HG12 -0.01 -0.09 -0.04 -0.04 1.49 1.31 1r5pA1 ILE 77 HG13 -0.03 0.10 0.01 -0.04 1.21 1.26 1r5pA1 ILE 77 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 1r5pA1 ILE 77 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 1r5pA1 GLY 78 H -0.01 0.57 -0.31 -0.55 8.43 8.13 1r5pA1 GLY 78 HA2 -0.00 0.00 0.45 -0.51 4.01 3.95 1r5pA1 GLY 78 HA3 -0.00 0.09 0.32 -0.51 4.01 3.91 1r5pA1 ASP 79 H -0.00 0.57 -0.12 -0.55 8.40 8.30 1r5pA1 ASP 79 HA -0.00 -0.00 0.49 -0.75 4.63 4.36 1r5pA1 ASP 79 HB2 -0.00 0.21 0.25 -0.04 2.71 3.13 1r5pA1 ASP 79 HB3 -0.00 -0.11 0.01 -0.04 2.70 2.56 1r5pA1 LEU 80 H -0.00 0.77 0.05 -0.55 8.37 8.64 1r5pA1 LEU 80 HA 0.00 -0.09 0.42 -0.75 4.35 3.93 1r5pA1 LEU 80 HB2 0.00 0.15 0.09 -0.04 1.64 1.84 1r5pA1 LEU 80 HB3 0.00 -0.08 0.01 -0.04 1.64 1.53 1r5pA1 LEU 80 HG -0.00 0.19 -0.03 -0.04 1.64 1.76 1r5pA1 LEU 80 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.76 1r5pA1 LEU 80 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1r5pA1 SER 81 H 0.00 0.41 -0.50 -0.55 8.46 7.82 1r5pA1 SER 81 HA 0.01 0.06 0.67 -0.75 4.49 4.48 1r5pA1 SER 81 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 1r5pA1 SER 81 HB3 0.00 0.05 0.20 -0.04 3.93 4.14 1r5pA1 ASP 82 H 0.00 0.63 0.16 -0.55 8.40 8.64 1r5pA1 ASP 82 HA 0.00 0.19 0.79 -0.75 4.63 4.86 1r5pA1 ASP 82 HB2 0.00 0.02 0.09 -0.04 2.71 2.79 1r5pA1 ASP 82 HB3 0.00 -0.03 0.06 -0.04 2.70 2.69 1r5pA1 ARG 83 H 0.00 0.40 0.17 -0.55 8.46 8.48 1r5pA1 ARG 83 HA 0.00 0.15 0.71 -0.75 4.34 4.44 1r5pA1 ARG 83 HB2 0.00 0.15 0.28 -0.04 1.90 2.29 1r5pA1 ARG 83 HB3 0.00 -0.06 -0.05 -0.04 1.80 1.66 1r5pA1 ARG 83 HG2 0.00 0.03 0.02 -0.04 1.67 1.68 1r5pA1 ARG 83 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 1r5pA1 ARG 83 HD2 0.00 -0.04 0.01 -0.04 3.22 3.14 1r5pA1 ARG 83 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1r5pA1 GLU 84 H 0.00 0.41 0.11 -0.55 8.60 8.57 1r5pA1 GLU 84 HA 0.00 0.10 0.52 -0.75 4.29 4.16 1r5pA1 GLU 84 HB2 0.00 0.03 0.15 -0.04 2.09 2.24 1r5pA1 GLU 84 HB3 0.00 -0.03 0.05 -0.04 1.99 1.96 1r5pA1 GLU 84 HG2 0.00 0.06 -0.10 -0.04 2.34 2.26 1r5pA1 GLU 84 HG3 0.00 -0.12 -0.09 -0.04 2.34 2.09 1r5pA1 ARG 85 H 0.00 0.07 -0.55 -0.55 8.46 7.43 1r5pA1 ARG 85 HA 0.01 0.32 0.25 -0.75 4.34 4.17 1r5pA1 ARG 85 HB2 0.00 0.20 -0.01 -0.04 1.90 2.05 1r5pA1 ARG 85 HB3 0.00 -0.06 0.17 -0.04 1.80 1.87 1r5pA1 ARG 85 HG2 0.00 0.10 -0.55 -0.04 1.67 1.18 1r5pA1 ARG 85 HG3 0.00 -0.08 -0.11 -0.04 1.67 1.45 1r5pA1 ARG 85 HD2 0.00 0.13 -0.02 -0.04 3.22 3.29 1r5pA1 ARG 85 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 1r5pA1 VAL 86 H 0.01 0.13 -0.20 -0.55 8.24 7.62 1r5pA1 VAL 86 HA 0.01 0.29 0.82 -0.75 4.13 4.49 1r5pA1 VAL 86 HB 0.01 0.07 -0.03 -0.04 2.12 2.12 1r5pA1 VAL 86 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.74 1r5pA1 VAL 86 HG23 0.01 -0.03 -0.08 -0.04 0.95 0.80 1r5pA1 LEU 87 H 0.01 0.34 -0.02 -0.55 8.37 8.16 1r5pA1 LEU 87 HA 0.03 0.11 0.65 -0.75 4.35 4.39 1r5pA1 LEU 87 HB2 0.01 -0.11 -0.14 -0.04 1.64 1.36 1r5pA1 LEU 87 HB3 0.01 0.01 -0.11 -0.04 1.64 1.51 1r5pA1 LEU 87 HG 0.03 0.01 -0.30 -0.04 1.64 1.34 1r5pA1 LEU 87 HD13 0.04 0.06 -0.02 -0.04 0.93 0.96 1r5pA1 LEU 87 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 1r5pA1 ILE 88 H 0.06 0.66 0.46 -0.55 8.25 8.88 1r5pA1 ILE 88 HA 0.02 0.10 0.53 -0.75 4.18 4.08 1r5pA1 ILE 88 HB 0.08 0.00 0.10 -0.04 1.89 2.02 1r5pA1 ILE 88 HG12 0.02 0.02 -0.06 -0.04 1.49 1.43 1r5pA1 ILE 88 HG13 0.04 0.07 -0.03 -0.04 1.21 1.26 1r5pA1 ILE 88 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.72 1r5pA1 ILE 88 HD13 0.05 -0.03 -0.21 -0.04 0.88 0.64 1r5pA1 GLY 89 H 0.10 0.31 0.29 -0.55 8.43 8.59 1r5pA1 GLY 89 HA2 0.03 -0.04 0.47 -0.51 4.01 3.95 1r5pA1 GLY 89 HA3 0.01 0.11 0.31 -0.51 4.01 3.93 1r5pA1 LEU 90 H 0.06 0.67 0.35 -0.55 8.37 8.91 1r5pA1 LEU 90 HA 0.28 0.21 0.92 -0.75 4.35 5.00 1r5pA1 LEU 90 HB2 0.06 0.04 0.15 -0.04 1.64 1.85 1r5pA1 LEU 90 HB3 0.06 0.01 -0.04 -0.04 1.64 1.63 1r5pA1 LEU 90 HG 0.04 -0.12 -0.26 -0.04 1.64 1.26 1r5pA1 LEU 90 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.72 1r5pA1 LEU 90 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 1r5pA1 ASP 91 H 0.12 0.57 0.46 -0.55 8.40 9.01 1r5pA1 ASP 91 HA 0.08 0.07 0.51 -0.75 4.63 4.54 1r5pA1 ASP 91 HB2 0.20 0.22 -0.01 -0.04 2.71 3.07 1r5pA1 ASP 91 HB3 0.19 -0.06 0.05 -0.04 2.70 2.84 1r5pA1 LEU 92 H 0.08 0.29 0.12 -0.55 8.37 8.31 1r5pA1 LEU 92 HA 0.11 0.30 0.82 -0.75 4.35 4.82 1r5pA1 LEU 92 HB2 0.05 0.00 -0.09 -0.04 1.64 1.57 1r5pA1 LEU 92 HB3 0.07 -0.03 0.12 -0.04 1.64 1.75 1r5pA1 LEU 92 HG 0.20 -0.01 -0.28 -0.04 1.64 1.51 1r5pA1 LEU 92 HD13 0.21 0.02 -0.23 -0.04 0.93 0.89 1r5pA1 LEU 92 HD23 0.01 0.00 -0.08 -0.04 0.89 0.79 1r5pA1 LEU 93 H 0.13 0.59 0.22 -0.55 8.37 8.77 1r5pA1 LEU 93 HA 0.17 0.16 0.99 -0.75 4.35 4.91 1r5pA1 LEU 93 HB2 0.06 -0.03 0.03 -0.04 1.64 1.66 1r5pA1 LEU 93 HB3 0.07 0.15 -0.03 -0.04 1.64 1.79 1r5pA1 LEU 93 HG 0.09 -0.10 -0.20 -0.04 1.64 1.39 1r5pA1 LEU 93 HD13 0.06 0.03 -0.08 -0.04 0.93 0.90 1r5pA1 LEU 93 HD23 0.08 0.05 0.05 -0.04 0.89 1.03 1r5pA1 TYR 94 H 0.21 0.12 0.18 -0.55 8.29 8.25 1r5pA1 TYR 94 HA -0.38 0.18 0.67 -0.75 4.56 4.27 1r5pA1 TYR 94 HB2 -0.76 -0.02 0.07 -0.04 3.06 2.31 1r5pA1 TYR 94 HB3 -0.13 -0.08 0.17 -0.04 2.98 2.90 1r5pA1 TYR 94 HD2 -0.49 -0.06 -0.14 -0.04 7.15 6.42 1r5pA1 TYR 94 HE2 -0.14 -0.04 -0.08 -0.04 6.85 6.56 1r5pA1 GLU 95 H -0.68 1.13 0.46 -0.55 8.60 8.96 1r5pA1 GLU 95 HA -0.39 0.01 0.51 -0.75 4.29 3.67 1r5pA1 GLU 95 HB2 -0.17 0.08 -0.07 -0.04 2.09 1.88 1r5pA1 GLU 95 HB3 -0.16 -0.20 0.11 -0.04 1.99 1.69 1r5pA1 GLU 95 HG2 -0.08 -0.01 0.04 -0.04 2.34 2.25 1r5pA1 GLU 95 HG3 -0.07 0.05 -0.75 -0.04 2.34 1.52 1r5pA1 GLU 96 H -0.21 0.02 0.04 -0.55 8.60 7.91 1r5pA1 GLU 96 HA -0.19 0.23 0.37 -0.75 4.29 3.93 1r5pA1 GLU 96 HB2 -0.39 0.23 -0.42 -0.04 2.09 1.47 1r5pA1 GLU 96 HB3 -0.15 -0.09 -0.07 -0.04 1.99 1.64 1r5pA1 GLU 96 HG2 -0.06 -0.04 0.00 -0.04 2.34 2.20 1r5pA1 GLU 96 HG3 -0.07 -0.08 0.04 -0.04 2.34 2.18