============================================================================= 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 43.871 34.533 20.740 -99.200 -91.000 TYR 11 0.840 36.541 30.642 19.516 -99.200 -91.000 TYR 24 0.840 52.254 18.980 22.567 -99.200 -91.000 HIS 27 0.900 52.241 16.191 17.197 -99.200 -91.000 TYR 38 0.840 40.814 18.923 11.204 -99.200 -91.000 HIS 40 0.900 45.472 18.492 9.028 -99.200 -91.000 TYR 42 0.840 48.387 26.816 8.983 -99.200 -91.000 TYR 45 0.840 50.509 24.922 1.580 -99.200 -91.000 PHE 48 1.000 48.136 33.627 8.922 -99.200 -91.000 PHE 50 1.000 51.819 31.577 12.852 -99.200 -91.000 TYR 56 0.840 54.622 27.639 12.934 -99.200 -91.000 TYR 57 0.840 52.503 19.346 14.484 -99.200 -91.000 TRP 59 1.040 42.831 20.514 18.346 -99.200 -91.000 TRP6 59 1.020 42.097 18.283 18.170 -99.200 -91.000 TYR 68 0.840 37.590 17.213 15.163 -99.200 -91.000 PHE 80 1.000 48.833 21.535 18.588 -99.200 -91.000 HIS 92 0.900 38.825 27.580 6.167 -99.200 -91.000 PHE 100 1.000 42.740 27.834 8.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5rntA1 ALA 1 HA -0.01 -0.07 0.14 -0.75 4.34 3.65 5rntA1 ALA 1 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.32 5rntA1 CYS 2 H -0.01 0.20 0.02 -0.55 8.50 8.17 5rntA1 CYS 2 HA 0.02 0.01 0.50 -0.75 4.58 4.35 5rntA1 CYS 2 HB2 0.02 0.05 -0.13 -0.04 2.97 2.87 5rntA1 CYS 2 HB3 0.02 -0.12 -0.14 -0.04 2.97 2.68 5rntA1 ASP 3 H 0.03 -0.04 0.09 -0.55 8.40 7.94 5rntA1 ASP 3 HA -0.13 0.11 0.41 -0.75 4.63 4.26 5rntA1 ASP 3 HB2 0.05 -0.06 0.19 -0.04 2.71 2.85 5rntA1 ASP 3 HB3 -0.16 0.07 0.13 -0.04 2.70 2.70 5rntA1 TYR 4 H 0.16 0.31 -0.23 -0.55 8.29 7.97 5rntA1 TYR 4 HA 0.03 0.17 0.69 -0.75 4.56 4.70 5rntA1 TYR 4 HB2 0.14 -0.07 -0.06 -0.04 3.06 3.03 5rntA1 TYR 4 HB3 0.07 0.00 -0.09 -0.04 2.98 2.92 5rntA1 TYR 4 HD2 0.01 0.15 -0.05 -0.04 7.15 7.23 5rntA1 TYR 4 HE2 -0.02 -0.04 -0.02 -0.04 6.85 6.72 5rntA1 THR 5 H 0.14 0.08 -0.17 -0.55 8.28 7.78 5rntA1 THR 5 HA 0.04 0.43 0.88 -0.75 4.39 4.99 5rntA1 THR 5 HB 0.01 0.02 -0.22 -0.04 4.32 4.09 5rntA1 THR 5 HG23 0.02 0.00 -0.07 -0.04 1.22 1.13 5rntA1 CYS 6 H 0.03 0.71 0.02 -0.55 8.50 8.71 5rntA1 CYS 6 HA 0.07 0.17 0.74 -0.75 4.58 4.80 5rntA1 CYS 6 HB2 0.12 -0.09 0.20 -0.04 2.97 3.15 5rntA1 CYS 6 HB3 0.10 0.03 0.02 -0.04 2.97 3.08 5rntA1 GLY 7 H 0.04 0.27 -0.06 -0.55 8.43 8.13 5rntA1 GLY 7 HA2 0.02 0.10 0.28 -0.51 4.01 3.90 5rntA1 GLY 7 HA3 0.02 0.00 0.37 -0.51 4.01 3.89 5rntA1 SER 8 H -0.01 0.18 0.35 -0.55 8.46 8.43 5rntA1 SER 8 HA -0.03 0.21 0.77 -0.75 4.49 4.68 5rntA1 SER 8 HB2 -0.02 -0.00 0.03 -0.04 3.95 3.92 5rntA1 SER 8 HB3 -0.02 0.03 0.12 -0.04 3.93 4.01 5rntA1 ASN 9 H -0.06 0.69 0.09 -0.55 8.53 8.70 5rntA1 ASN 9 HA -0.27 0.10 0.73 -0.75 4.76 4.57 5rntA1 ASN 9 HB2 -0.04 0.09 0.23 -0.04 2.88 3.11 5rntA1 ASN 9 HB3 -0.40 -0.00 0.05 -0.04 2.79 2.40 5rntA1 ASN 9 HD21 0.03 -0.02 0.04 -0.04 7.03 7.05 5rntA1 ASN 9 HD22 0.08 -0.04 0.07 -0.04 7.74 7.81 5rntA1 CYS 10 H -0.27 0.30 0.17 -0.55 8.50 8.16 5rntA1 CYS 10 HA -0.11 0.16 0.67 -0.75 4.58 4.54 5rntA1 CYS 10 HB2 -0.07 0.02 -0.07 -0.04 2.97 2.81 5rntA1 CYS 10 HB3 -0.11 0.08 0.09 -0.04 2.97 2.99 5rntA1 TYR 11 H 0.06 0.54 0.20 -0.55 8.29 8.54 5rntA1 TYR 11 HA 0.04 0.16 0.77 -0.75 4.56 4.78 5rntA1 TYR 11 HB2 0.09 -0.03 -0.07 -0.04 3.06 3.01 5rntA1 TYR 11 HB3 0.05 -0.00 -0.02 -0.04 2.98 2.96 5rntA1 TYR 11 HD2 0.03 0.03 -0.16 -0.04 7.15 7.01 5rntA1 TYR 11 HE2 -0.00 -0.06 -0.26 -0.04 6.85 6.48 5rntA1 SER 12 H 0.14 0.21 0.16 -0.55 8.46 8.42 5rntA1 SER 12 HA 0.08 -0.15 0.64 -0.75 4.49 4.30 5rntA1 SER 12 HB2 0.05 0.02 0.21 -0.04 3.95 4.18 5rntA1 SER 12 HB3 0.05 0.18 0.18 -0.04 3.93 4.30 5rntA1 SER 13 H 0.06 0.21 0.23 -0.55 8.46 8.42 5rntA1 SER 13 HA 0.18 0.13 0.39 -0.75 4.49 4.44 5rntA1 SER 13 HB2 0.04 0.05 0.17 -0.04 3.95 4.17 5rntA1 SER 13 HB3 0.04 0.04 0.07 -0.04 3.93 4.04 5rntA1 SER 14 H 0.05 0.10 -0.12 -0.55 8.46 7.94 5rntA1 SER 14 HA 0.03 0.10 0.31 -0.75 4.49 4.17 5rntA1 SER 14 HB2 0.02 0.08 0.02 -0.04 3.95 4.04 5rntA1 SER 14 HB3 0.02 0.04 0.10 -0.04 3.93 4.06 5rntA1 ASP 15 H 0.07 0.05 -0.36 -0.55 8.40 7.61 5rntA1 ASP 15 HA 0.05 0.08 0.26 -0.75 4.63 4.26 5rntA1 ASP 15 HB2 0.12 0.19 0.07 -0.04 2.71 3.05 5rntA1 ASP 15 HB3 0.07 0.05 -0.11 -0.04 2.70 2.66 5rntA1 VAL 16 H 0.06 0.31 -0.28 -0.55 8.24 7.78 5rntA1 VAL 16 HA -0.08 -0.02 0.34 -0.75 4.13 3.62 5rntA1 VAL 16 HB 0.08 0.12 0.16 -0.04 2.12 2.44 5rntA1 VAL 16 HG13 -0.14 -0.01 -0.08 -0.04 0.97 0.70 5rntA1 VAL 16 HG23 0.02 0.05 -0.13 -0.04 0.95 0.86 5rntA1 SER 17 H 0.02 0.60 -0.14 -0.55 8.46 8.40 5rntA1 SER 17 HA -0.02 -0.01 0.37 -0.75 4.49 4.08 5rntA1 SER 17 HB2 0.01 0.09 0.20 -0.04 3.95 4.21 5rntA1 SER 17 HB3 -0.01 -0.02 -0.02 -0.04 3.93 3.84 5rntA1 THR 18 H 0.01 0.52 -0.05 -0.55 8.28 8.22 5rntA1 THR 18 HA -0.00 0.00 0.44 -0.75 4.39 4.08 5rntA1 THR 18 HB 0.04 0.08 0.01 -0.04 4.32 4.41 5rntA1 THR 18 HG23 0.02 -0.02 0.09 -0.04 1.22 1.27 5rntA1 ALA 19 H 0.03 0.34 -0.49 -0.55 8.40 7.73 5rntA1 ALA 19 HA 0.26 0.11 0.80 -0.75 4.34 4.76 5rntA1 ALA 19 HB3 0.10 0.05 0.04 -0.04 1.41 1.56 5rntA1 GLN 20 H 0.03 0.47 0.13 -0.55 8.47 8.55 5rntA1 GLN 20 HA -0.02 0.08 0.40 -0.75 4.36 4.06 5rntA1 GLN 20 HB2 0.13 -0.04 -0.01 -0.04 2.15 2.19 5rntA1 GLN 20 HB3 -0.02 0.15 0.15 -0.04 2.02 2.26 5rntA1 GLN 20 HG2 -0.30 0.01 -0.29 -0.04 2.40 1.78 5rntA1 GLN 20 HG3 0.15 -0.07 -0.14 -0.04 2.39 2.28 5rntA1 GLN 20 HE21 -0.06 -0.04 -0.04 -0.04 6.97 6.79 5rntA1 GLN 20 HE22 -0.06 0.09 0.03 -0.04 7.69 7.72 5rntA1 ALA 21 H -0.11 0.55 0.01 -0.55 8.40 8.30 5rntA1 ALA 21 HA -0.20 0.05 0.34 -0.75 4.34 3.79 5rntA1 ALA 21 HB3 -0.08 0.01 0.04 -0.04 1.41 1.34 5rntA1 ALA 22 H -0.12 0.19 -0.52 -0.55 8.40 7.40 5rntA1 ALA 22 HA -0.13 0.03 0.43 -0.75 4.34 3.91 5rntA1 ALA 22 HB3 0.04 0.11 0.16 -0.04 1.41 1.68 5rntA1 GLY 23 H -0.77 0.51 -0.05 -0.55 8.43 7.58 5rntA1 GLY 23 HA2 -1.90 0.02 0.38 -0.51 4.01 1.99 5rntA1 GLY 23 HA3 -1.97 0.09 0.32 -0.51 4.01 1.94 5rntA1 TYR 24 H -0.55 0.26 -0.68 -0.55 8.29 6.78 5rntA1 TYR 24 HA -0.53 0.09 0.63 -0.75 4.56 3.99 5rntA1 TYR 24 HB2 -1.23 0.01 0.03 -0.04 3.06 1.83 5rntA1 TYR 24 HB3 -0.49 0.07 0.10 -0.04 2.98 2.62 5rntA1 TYR 24 HD2 -0.18 0.04 -0.04 -0.04 7.15 6.93 5rntA1 TYR 24 HE2 0.01 0.08 0.03 -0.04 6.85 6.94 5rntA1 LYS 25 H -0.26 0.48 0.00 -0.55 8.42 8.09 5rntA1 LYS 25 HA -0.19 0.02 0.57 -0.75 4.32 3.97 5rntA1 LYS 25 HB2 -0.09 -0.03 0.16 -0.04 1.87 1.86 5rntA1 LYS 25 HB3 -0.14 0.16 0.30 -0.04 1.79 2.06 5rntA1 LYS 25 HG2 -0.07 -0.03 0.03 -0.04 1.46 1.35 5rntA1 LYS 25 HG3 -0.11 0.04 -0.12 -0.04 1.46 1.23 5rntA1 LYS 25 HD2 -0.10 -0.07 0.04 -0.04 1.69 1.51 5rntA1 LYS 25 HD3 -0.07 -0.01 0.03 -0.04 1.68 1.60 5rntA1 LYS 25 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.88 5rntA1 LYS 25 HE3 -0.07 0.01 -0.09 -0.04 2.99 2.80 5rntA1 LEU 26 H -0.31 0.45 -0.10 -0.55 8.37 7.87 5rntA1 LEU 26 HA -0.13 -0.02 0.36 -0.75 4.35 3.81 5rntA1 LEU 26 HB2 -0.28 0.08 0.04 -0.04 1.64 1.44 5rntA1 LEU 26 HB3 -0.06 0.15 -0.02 -0.04 1.64 1.68 5rntA1 LEU 26 HG -0.14 0.03 -0.02 -0.04 1.64 1.47 5rntA1 LEU 26 HD13 0.17 -0.01 -0.06 -0.04 0.93 0.99 5rntA1 LEU 26 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 5rntA1 HIS 27 H -0.25 0.06 -0.62 -0.55 8.41 7.06 5rntA1 HIS 27 HA -0.21 0.12 0.49 -0.75 4.63 4.28 5rntA1 HIS 27 HB2 -0.13 0.07 0.11 -0.04 3.26 3.28 5rntA1 HIS 27 HB3 -0.36 -0.01 0.18 -0.04 3.20 2.96 5rntA1 HIS 27 HD2 -0.53 0.00 -0.09 -0.04 6.97 6.30 5rntA1 HIS 27 HE1 -0.06 -0.04 -0.03 -0.04 7.75 7.57 5rntA1 GLU 28 H -0.39 0.53 -0.18 -0.55 8.60 8.01 5rntA1 GLU 28 HA -0.32 0.01 0.36 -0.75 4.29 3.59 5rntA1 GLU 28 HB2 -0.20 0.06 0.24 -0.04 2.09 2.14 5rntA1 GLU 28 HB3 -0.17 -0.07 0.05 -0.04 1.99 1.76 5rntA1 GLU 28 HG2 -0.27 -0.06 0.06 -0.04 2.34 2.03 5rntA1 GLU 28 HG3 -0.63 0.27 0.11 -0.04 2.34 2.04 5rntA1 ASP 29 H -0.18 0.50 0.03 -0.55 8.40 8.21 5rntA1 ASP 29 HA -0.11 -0.01 0.32 -0.75 4.63 4.08 5rntA1 ASP 29 HB2 -0.10 0.02 0.06 -0.04 2.71 2.65 5rntA1 ASP 29 HB3 -0.07 -0.04 0.07 -0.04 2.70 2.62 5rntA1 GLY 30 H -0.24 0.30 -0.86 -0.55 8.43 7.08 5rntA1 GLY 30 HA2 -0.25 0.10 0.28 -0.51 4.01 3.63 5rntA1 GLY 30 HA3 -0.14 -0.03 0.44 -0.51 4.01 3.77 5rntA1 GLU 31 H -0.10 0.07 -0.27 -0.55 8.60 7.76 5rntA1 GLU 31 HA -0.02 0.07 0.52 -0.75 4.29 4.11 5rntA1 GLU 31 HB2 -0.04 0.03 0.06 -0.04 2.09 2.10 5rntA1 GLU 31 HB3 0.01 -0.00 -0.19 -0.04 1.99 1.77 5rntA1 GLU 31 HG2 -0.01 -0.05 -0.06 -0.04 2.34 2.18 5rntA1 GLU 31 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.26 5rntA1 THR 32 H 0.04 0.19 0.17 -0.55 8.28 8.13 5rntA1 THR 32 HA 0.13 0.25 0.64 -0.75 4.39 4.66 5rntA1 THR 32 HB 0.06 0.04 -0.18 -0.04 4.32 4.20 5rntA1 THR 32 HG23 0.06 -0.04 -0.16 -0.04 1.22 1.04 5rntA1 VAL 33 H 0.24 0.50 -0.00 -0.55 8.24 8.43 5rntA1 VAL 33 HA 0.15 0.06 0.70 -0.75 4.13 4.29 5rntA1 VAL 33 HB 0.44 0.39 0.26 -0.04 2.12 3.17 5rntA1 VAL 33 HG13 0.31 -0.03 -0.14 -0.04 0.97 1.07 5rntA1 VAL 33 HG23 0.18 0.00 -0.21 -0.04 0.95 0.88 5rntA1 GLY 34 H 0.14 0.18 0.11 -0.55 8.43 8.32 5rntA1 GLY 34 HA2 0.25 -0.08 0.39 -0.51 4.01 4.06 5rntA1 GLY 34 HA3 0.34 0.21 0.94 -0.51 4.01 4.99 5rntA1 SER 35 H 0.16 0.20 0.19 -0.55 8.46 8.47 5rntA1 SER 35 HA 0.05 0.15 0.54 -0.75 4.49 4.47 5rntA1 SER 35 HB2 0.07 0.04 0.10 -0.04 3.95 4.11 5rntA1 SER 35 HB3 0.05 0.06 0.11 -0.04 3.93 4.11 5rntA1 ASN 36 H 0.05 0.04 -0.02 -0.55 8.53 8.04 5rntA1 ASN 36 HA -0.08 0.18 0.52 -0.75 4.76 4.63 5rntA1 ASN 36 HB2 -0.12 -0.04 0.03 -0.04 2.88 2.70 5rntA1 ASN 36 HB3 -0.25 0.06 0.10 -0.04 2.79 2.67 5rntA1 ASN 36 HD21 0.12 0.01 -0.01 -0.04 7.03 7.11 5rntA1 ASN 36 HD22 0.31 0.01 -0.01 -0.04 7.74 8.01 5rntA1 SER 37 H -0.02 0.06 -1.45 -0.55 8.46 6.51 5rntA1 SER 37 HA 0.10 0.04 -0.38 -0.75 4.49 3.50 5rntA1 SER 37 HB2 0.01 -0.03 -0.31 -0.04 3.95 3.58 5rntA1 SER 37 HB3 0.07 0.03 -0.14 -0.04 3.93 3.86 5rntA1 TYR 38 H 0.23 0.38 0.13 -0.55 8.29 8.48 5rntA1 TYR 38 HA 0.04 0.08 0.61 -0.75 4.56 4.54 5rntA1 TYR 38 HB2 -0.30 -0.05 0.08 -0.04 3.06 2.76 5rntA1 TYR 38 HB3 -0.01 0.03 0.06 -0.04 2.98 3.02 5rntA1 TYR 38 HD2 -0.46 -0.00 -0.13 -0.04 7.15 6.52 5rntA1 TYR 38 HE2 -0.04 -0.07 -0.09 -0.04 6.85 6.61 5rntA1 PRO 39 HA 0.32 0.12 0.51 -0.51 4.44 4.88 5rntA1 PRO 39 HB2 0.16 -0.03 -0.03 -0.04 2.28 2.33 5rntA1 PRO 39 HB3 0.36 0.01 0.14 -0.04 2.02 2.50 5rntA1 PRO 39 HG2 0.11 0.06 -0.04 -0.04 2.03 2.12 5rntA1 PRO 39 HG3 0.02 0.10 0.01 -0.04 2.03 2.13 5rntA1 PRO 39 HD2 0.18 0.19 0.28 -0.04 3.68 4.29 5rntA1 PRO 39 HD3 0.20 0.00 0.25 -0.04 3.65 4.06 5rntA1 HIS 40 H 0.08 0.40 0.28 -0.55 8.41 8.62 5rntA1 HIS 40 HA 0.18 0.14 0.64 -0.75 4.63 4.83 5rntA1 HIS 40 HB2 0.11 -0.08 0.10 -0.04 3.26 3.35 5rntA1 HIS 40 HB3 0.07 0.26 -0.00 -0.04 3.20 3.49 5rntA1 HIS 40 HD2 0.17 0.11 -0.35 -0.04 6.97 6.85 5rntA1 HIS 40 HE1 -0.34 0.01 -0.05 -0.04 7.75 7.33 5rntA1 LYS 41 H 0.35 0.16 0.13 -0.55 8.42 8.50 5rntA1 LYS 41 HA 0.15 0.15 0.67 -0.75 4.32 4.53 5rntA1 LYS 41 HB2 -0.02 0.13 0.08 -0.04 1.87 2.03 5rntA1 LYS 41 HB3 0.23 -0.01 0.17 -0.04 1.79 2.15 5rntA1 LYS 41 HG2 0.03 -0.03 -0.05 -0.04 1.46 1.37 5rntA1 LYS 41 HG3 -0.05 -0.04 -0.23 -0.04 1.46 1.10 5rntA1 LYS 41 HD2 -0.07 -0.03 -0.04 -0.04 1.69 1.51 5rntA1 LYS 41 HD3 0.04 0.05 -0.01 -0.04 1.68 1.72 5rntA1 LYS 41 HE2 0.04 0.02 -0.00 -0.04 2.99 3.01 5rntA1 LYS 41 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 5rntA1 TYR 42 H 0.08 0.54 0.10 -0.55 8.29 8.46 5rntA1 TYR 42 HA 0.08 0.12 0.72 -0.75 4.56 4.73 5rntA1 TYR 42 HB2 0.01 0.03 -0.02 -0.04 3.06 3.03 5rntA1 TYR 42 HB3 -0.03 -0.01 -0.09 -0.04 2.98 2.81 5rntA1 TYR 42 HD2 0.08 0.08 -0.12 -0.04 7.15 7.15 5rntA1 TYR 42 HE2 0.22 0.05 -0.08 -0.04 6.85 7.01 5rntA1 ASN 43 H -0.40 0.21 0.04 -0.55 8.53 7.84 5rntA1 ASN 43 HA -0.16 0.15 0.41 -0.75 4.76 4.40 5rntA1 ASN 43 HB2 -1.09 -0.08 -0.01 -0.04 2.88 1.66 5rntA1 ASN 43 HB3 -0.44 0.07 0.04 -0.04 2.79 2.41 5rntA1 ASN 43 HD21 -0.16 0.08 -0.01 -0.04 7.03 6.89 5rntA1 ASN 43 HD22 -0.91 -0.06 0.02 -0.04 7.74 6.74 5rntA1 ASN 44 H -0.96 0.04 -0.19 -0.55 8.53 6.87 5rntA1 ASN 44 HA 0.05 -0.05 0.27 -0.75 4.76 4.28 5rntA1 ASN 44 HB2 0.32 0.06 -0.23 -0.04 2.88 2.99 5rntA1 ASN 44 HB3 0.08 0.17 0.33 -0.04 2.79 3.33 5rntA1 ASN 44 HD21 -0.06 0.21 0.06 -0.04 7.03 7.20 5rntA1 ASN 44 HD22 0.14 0.09 0.07 -0.04 7.74 8.00 5rntA1 TYR 45 H -0.39 0.05 -0.05 -0.55 8.29 7.35 5rntA1 TYR 45 HA -0.08 0.16 0.20 -0.75 4.56 4.09 5rntA1 TYR 45 HB2 -0.07 -0.02 -0.01 -0.04 3.06 2.91 5rntA1 TYR 45 HB3 -0.06 0.07 0.06 -0.04 2.98 3.01 5rntA1 TYR 45 HD2 -0.05 0.03 -0.02 -0.04 7.15 7.07 5rntA1 TYR 45 HE2 -0.03 0.04 -0.02 -0.04 6.85 6.79 5rntA1 GLU 46 H -0.05 -0.15 -0.43 -0.55 8.60 7.43 5rntA1 GLU 46 HA -0.13 0.15 0.52 -0.75 4.29 4.08 5rntA1 GLU 46 HB2 -0.14 -0.16 0.00 -0.04 2.09 1.75 5rntA1 GLU 46 HB3 -1.17 0.04 -0.24 -0.04 1.99 0.58 5rntA1 GLU 46 HG2 -0.06 0.13 0.01 -0.04 2.34 2.37 5rntA1 GLU 46 HG3 -0.08 0.06 0.04 -0.04 2.34 2.32 5rntA1 GLY 47 H -0.22 -0.14 -0.22 -0.55 8.43 7.31 5rntA1 GLY 47 HA2 -0.14 0.04 0.31 -0.51 4.01 3.71 5rntA1 GLY 47 HA3 -0.17 0.12 0.37 -0.51 4.01 3.82 5rntA1 PHE 48 H -0.38 -0.01 0.05 -0.55 8.34 7.45 5rntA1 PHE 48 HA -0.24 0.14 0.59 -0.75 4.62 4.35 5rntA1 PHE 48 HB2 -1.41 -0.02 0.00 -0.04 3.15 1.68 5rntA1 PHE 48 HB3 -0.41 0.06 -0.03 -0.04 3.06 2.63 5rntA1 PHE 48 HD2 -0.16 0.02 -0.05 -0.04 7.28 7.04 5rntA1 PHE 48 HE2 0.12 -0.01 -0.09 -0.04 7.38 7.36 5rntA1 PHE 48 HZ 0.14 0.15 -0.28 -0.04 7.32 7.29 5rntA1 ASP 49 H -0.06 0.16 0.10 -0.55 8.40 8.05 5rntA1 ASP 49 HA -0.04 0.10 0.58 -0.75 4.63 4.51 5rntA1 ASP 49 HB2 -0.02 0.03 0.11 -0.04 2.71 2.78 5rntA1 ASP 49 HB3 0.00 -0.02 0.19 -0.04 2.70 2.84 5rntA1 PHE 50 H 0.04 0.33 0.25 -0.55 8.34 8.40 5rntA1 PHE 50 HA 0.01 0.05 0.66 -0.75 4.62 4.58 5rntA1 PHE 50 HB2 0.01 0.08 0.11 -0.04 3.15 3.31 5rntA1 PHE 50 HB3 -0.06 -0.11 0.07 -0.04 3.06 2.91 5rntA1 PHE 50 HD2 -0.33 0.05 -0.00 -0.04 7.28 6.96 5rntA1 PHE 50 HE2 -0.32 -0.06 -0.09 -0.04 7.38 6.86 5rntA1 PHE 50 HZ -0.19 -0.08 -0.13 -0.04 7.32 6.87 5rntA1 SER 51 H 0.17 0.13 0.21 -0.55 8.46 8.42 5rntA1 SER 51 HA 0.09 0.06 0.42 -0.75 4.49 4.30 5rntA1 SER 51 HB2 0.06 0.01 0.12 -0.04 3.95 4.10 5rntA1 SER 51 HB3 0.08 -0.02 0.22 -0.04 3.93 4.16 5rntA1 VAL 52 H 0.09 -0.03 -0.06 -0.55 8.24 7.69 5rntA1 VAL 52 HA 0.07 0.02 0.43 -0.75 4.13 3.90 5rntA1 VAL 52 HB -0.04 -0.05 -0.06 -0.04 2.12 1.93 5rntA1 VAL 52 HG13 0.11 -0.01 -0.40 -0.04 0.97 0.63 5rntA1 VAL 52 HG23 -0.00 -0.01 -0.30 -0.04 0.95 0.59 5rntA1 SER 53 H 0.06 0.11 0.06 -0.55 8.46 8.15 5rntA1 SER 53 HA 0.08 0.12 0.85 -0.75 4.49 4.78 5rntA1 SER 53 HB2 0.01 0.03 0.06 -0.04 3.95 4.00 5rntA1 SER 53 HB3 0.04 0.03 -0.03 -0.04 3.93 3.92 5rntA1 SER 54 H -0.36 0.15 0.09 -0.55 8.46 7.79 5rntA1 SER 54 HA -1.25 -0.07 0.27 -0.75 4.49 2.69 5rntA1 SER 54 HB2 -0.70 -0.09 0.17 -0.04 3.95 3.29 5rntA1 SER 54 HB3 -0.71 0.03 0.14 -0.04 3.93 3.35 5rntA1 PRO 55 HA -0.48 -0.10 0.48 -0.51 4.44 3.83 5rntA1 PRO 55 HB2 -0.39 0.08 -0.01 -0.04 2.28 1.92 5rntA1 PRO 55 HB3 -0.21 0.03 0.08 -0.04 2.02 1.88 5rntA1 PRO 55 HG2 -0.04 0.02 0.14 -0.04 2.03 2.12 5rntA1 PRO 55 HG3 -0.07 0.04 0.10 -0.04 2.03 2.07 5rntA1 PRO 55 HD2 -0.09 0.04 0.26 -0.04 3.68 3.85 5rntA1 PRO 55 HD3 -0.11 0.14 0.33 -0.04 3.65 3.97 5rntA1 TYR 56 H -0.49 0.09 0.18 -0.55 8.29 7.52 5rntA1 TYR 56 HA -0.34 0.27 0.67 -0.75 4.56 4.41 5rntA1 TYR 56 HB2 -0.02 0.21 0.12 -0.04 3.06 3.32 5rntA1 TYR 56 HB3 -0.19 -0.03 0.06 -0.04 2.98 2.78 5rntA1 TYR 56 HD2 -0.04 0.09 -0.15 -0.04 7.15 7.01 5rntA1 TYR 56 HE2 0.08 0.00 -0.34 -0.04 6.85 6.55 5rntA1 TYR 57 H -0.29 0.37 0.16 -0.55 8.29 7.97 5rntA1 TYR 57 HA -0.07 -0.04 0.93 -0.75 4.56 4.63 5rntA1 TYR 57 HB2 -1.28 -0.09 -0.07 -0.04 3.06 1.58 5rntA1 TYR 57 HB3 -0.37 0.13 -0.16 -0.04 2.98 2.55 5rntA1 TYR 57 HD2 -0.10 -0.07 -0.45 -0.04 7.15 6.50 5rntA1 TYR 57 HE2 -0.06 -0.06 -0.16 -0.04 6.85 6.54 5rntA1 GLU 58 H 0.12 0.37 0.20 -0.55 8.60 8.74 5rntA1 GLU 58 HA -0.13 -0.02 0.37 -0.75 4.29 3.76 5rntA1 GLU 58 HB2 -0.11 0.20 0.11 -0.04 2.09 2.25 5rntA1 GLU 58 HB3 0.01 0.00 -0.08 -0.04 1.99 1.88 5rntA1 GLU 58 HG2 0.24 -0.10 -0.03 -0.04 2.34 2.41 5rntA1 GLU 58 HG3 0.49 0.05 -0.07 -0.04 2.34 2.77 5rntA1 TRP 59 H -0.08 0.15 0.18 -0.55 7.97 7.68 5rntA1 TRP 59 HA -0.16 0.04 0.49 -0.75 4.62 4.23 5rntA1 TRP 59 HB2 0.13 0.16 0.20 -0.04 3.23 3.68 5rntA1 TRP 59 HB3 0.22 0.01 -0.06 -0.04 3.23 3.35 5rntA1 TRP 59 HD1 0.06 -0.17 -0.30 -0.04 7.22 6.77 5rntA1 TRP 59 HE1 0.02 -0.04 0.13 -0.04 10.20 10.26 5rntA1 TRP 59 HE3 0.11 -0.03 -0.12 -0.04 7.59 7.51 5rntA1 TRP 59 HZ2 0.11 -0.05 0.11 -0.04 7.44 7.57 5rntA1 TRP 59 HZ3 0.24 0.22 -0.22 -0.04 7.13 7.33 5rntA1 TRP 59 HH2 0.23 0.06 -0.08 -0.04 7.19 7.36 5rntA1 PRO 60 HA -0.50 0.12 0.55 -0.51 4.44 4.09 5rntA1 PRO 60 HB2 -0.73 -0.01 -0.12 -0.04 2.28 1.37 5rntA1 PRO 60 HB3 -0.77 0.13 0.12 -0.04 2.02 1.46 5rntA1 PRO 60 HG2 -2.15 -0.00 0.04 -0.04 2.03 -0.12 5rntA1 PRO 60 HG3 -2.17 0.03 0.02 -0.04 2.03 -0.14 5rntA1 PRO 60 HD2 -1.59 0.15 0.19 -0.04 3.68 2.39 5rntA1 PRO 60 HD3 -1.14 0.14 0.10 -0.04 3.65 2.71 5rntA1 ILE 61 H -0.29 0.36 0.11 -0.55 8.25 7.88 5rntA1 ILE 61 HA -0.15 0.11 0.73 -0.75 4.18 4.11 5rntA1 ILE 61 HB -0.19 0.04 -0.13 -0.04 1.89 1.56 5rntA1 ILE 61 HG12 -0.54 -0.01 -0.29 -0.04 1.49 0.61 5rntA1 ILE 61 HG13 -0.16 0.08 -0.07 -0.04 1.21 1.02 5rntA1 ILE 61 HG23 -0.36 -0.02 -0.17 -0.04 0.93 0.34 5rntA1 ILE 61 HD13 -0.34 -0.02 -0.20 -0.04 0.88 0.29 5rntA1 LEU 62 H -0.05 0.32 0.09 -0.55 8.37 8.18 5rntA1 LEU 62 HA 0.03 0.05 0.75 -0.75 4.35 4.43 5rntA1 LEU 62 HB2 0.03 0.03 0.03 -0.04 1.64 1.69 5rntA1 LEU 62 HB3 0.02 -0.06 0.03 -0.04 1.64 1.59 5rntA1 LEU 62 HG -0.02 0.01 -0.16 -0.04 1.64 1.42 5rntA1 LEU 62 HD13 0.01 -0.00 -0.25 -0.04 0.93 0.65 5rntA1 LEU 62 HD23 0.01 -0.00 -0.23 -0.04 0.89 0.62 5rntA1 SER 63 H 0.12 0.16 0.16 -0.55 8.46 8.36 5rntA1 SER 63 HA 0.38 0.15 0.41 -0.75 4.49 4.68 5rntA1 SER 63 HB2 -0.04 0.06 0.15 -0.04 3.95 4.07 5rntA1 SER 63 HB3 0.11 -0.03 0.15 -0.04 3.93 4.11 5rntA1 SER 64 H 0.07 0.03 -0.42 -0.55 8.46 7.59 5rntA1 SER 64 HA 0.03 0.15 0.59 -0.75 4.49 4.51 5rntA1 SER 64 HB2 0.03 -0.03 0.01 -0.04 3.95 3.91 5rntA1 SER 64 HB3 0.02 0.05 0.11 -0.04 3.93 4.07 5rntA1 GLY 65 H 0.08 0.30 -0.32 -0.55 8.43 7.95 5rntA1 GLY 65 HA2 0.07 -0.01 0.29 -0.51 4.01 3.85 5rntA1 GLY 65 HA3 0.05 0.18 0.72 -0.51 4.01 4.45 5rntA1 ASP 66 H 0.04 -0.01 -0.36 -0.55 8.40 7.52 5rntA1 ASP 66 HA 0.04 0.16 0.70 -0.75 4.63 4.78 5rntA1 ASP 66 HB2 0.02 0.07 -0.03 -0.04 2.71 2.72 5rntA1 ASP 66 HB3 0.03 -0.02 0.12 -0.04 2.70 2.78 5rntA1 VAL 67 H 0.06 0.10 0.13 -0.55 8.24 7.98 5rntA1 VAL 67 HA 0.15 0.06 0.53 -0.75 4.13 4.12 5rntA1 VAL 67 HB 0.11 -0.05 0.10 -0.04 2.12 2.24 5rntA1 VAL 67 HG13 0.33 0.09 0.08 -0.04 0.97 1.42 5rntA1 VAL 67 HG23 0.11 0.02 0.08 -0.04 0.95 1.11 5rntA1 TYR 68 H 0.24 0.19 0.18 -0.55 8.29 8.36 5rntA1 TYR 68 HA -0.16 0.08 0.41 -0.75 4.56 4.14 5rntA1 TYR 68 HB2 -0.73 0.06 0.03 -0.04 3.06 2.38 5rntA1 TYR 68 HB3 -1.23 0.02 0.10 -0.04 2.98 1.83 5rntA1 TYR 68 HD2 -0.23 0.10 -0.20 -0.04 7.15 6.78 5rntA1 TYR 68 HE2 0.05 0.08 -0.57 -0.04 6.85 6.37 5rntA1 SER 69 H -0.51 0.30 -0.05 -0.55 8.46 7.66 5rntA1 SER 69 HA -0.01 0.08 0.45 -0.75 4.49 4.25 5rntA1 SER 69 HB2 -0.03 -0.03 0.09 -0.04 3.95 3.94 5rntA1 SER 69 HB3 0.02 0.06 -0.24 -0.04 3.93 3.74 5rntA1 GLY 70 H -0.83 0.14 -0.12 -0.55 8.43 7.07 5rntA1 GLY 70 HA2 -0.24 0.01 0.15 -0.51 4.01 3.42 5rntA1 GLY 70 HA3 -0.17 0.09 0.35 -0.51 4.01 3.77 5rntA1 GLY 71 H -0.02 0.05 0.13 -0.55 8.43 8.04 5rntA1 GLY 71 HA2 0.02 0.02 0.35 -0.51 4.01 3.88 5rntA1 GLY 71 HA3 -0.06 0.08 0.47 -0.51 4.01 3.99 5rntA1 SER 72 H 0.01 0.17 0.19 -0.55 8.46 8.29 5rntA1 SER 72 HA 0.12 0.16 0.73 -0.75 4.49 4.74 5rntA1 SER 72 HB2 0.03 0.02 0.10 -0.04 3.95 4.07 5rntA1 SER 72 HB3 0.02 0.03 0.20 -0.04 3.93 4.15 5rntA1 PRO 73 HA -0.26 0.09 0.40 -0.51 4.44 4.17 5rntA1 PRO 73 HB2 -0.32 0.05 -0.07 -0.04 2.28 1.90 5rntA1 PRO 73 HB3 -0.45 0.01 0.01 -0.04 2.02 1.55 5rntA1 PRO 73 HG2 0.01 0.20 -0.01 -0.04 2.03 2.19 5rntA1 PRO 73 HG3 0.15 0.01 0.05 -0.04 2.03 2.20 5rntA1 PRO 73 HD2 0.08 0.04 0.26 -0.04 3.68 4.02 5rntA1 PRO 73 HD3 0.19 0.31 0.35 -0.04 3.65 4.46 5rntA1 GLY 74 H 0.01 0.04 -0.22 -0.55 8.43 7.71 5rntA1 GLY 74 HA2 0.00 0.01 0.28 -0.51 4.01 3.80 5rntA1 GLY 74 HA3 -0.00 0.01 0.48 -0.51 4.01 3.99 5rntA1 ALA 75 H 0.02 -0.07 0.33 -0.55 8.40 8.14 5rntA1 ALA 75 HA 0.05 0.17 0.56 -0.75 4.34 4.37 5rntA1 ALA 75 HB3 0.04 -0.00 -0.05 -0.04 1.41 1.37 5rntA1 ASP 76 H 0.05 -0.07 0.31 -0.55 8.40 8.14 5rntA1 ASP 76 HA 0.11 0.10 0.80 -0.75 4.63 4.89 5rntA1 ASP 76 HB2 0.09 0.14 0.16 -0.04 2.71 3.06 5rntA1 ASP 76 HB3 0.06 0.02 0.11 -0.04 2.70 2.85 5rntA1 ARG 77 H -0.12 0.33 0.26 -0.55 8.46 8.37 5rntA1 ARG 77 HA -0.22 -0.05 0.47 -0.75 4.34 3.79 5rntA1 ARG 77 HB2 -0.28 0.01 -0.07 -0.04 1.90 1.51 5rntA1 ARG 77 HB3 -0.26 -0.01 -0.02 -0.04 1.80 1.47 5rntA1 ARG 77 HG2 -0.05 -0.01 -0.53 -0.04 1.67 1.03 5rntA1 ARG 77 HG3 -0.51 -0.09 -0.20 -0.04 1.67 0.83 5rntA1 ARG 77 HD2 0.34 -0.04 -0.18 -0.04 3.22 3.30 5rntA1 ARG 77 HD3 -0.12 -0.07 -0.18 -0.04 3.22 2.81 5rntA1 VAL 78 H -0.15 0.71 0.34 -0.55 8.24 8.60 5rntA1 VAL 78 HA -0.22 0.24 1.05 -0.75 4.13 4.44 5rntA1 VAL 78 HB 0.20 0.04 -0.03 -0.04 2.12 2.28 5rntA1 VAL 78 HG13 -0.05 -0.02 0.01 -0.04 0.97 0.87 5rntA1 VAL 78 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.83 5rntA1 VAL 79 H -0.24 0.46 0.28 -0.55 8.24 8.20 5rntA1 VAL 79 HA -0.33 0.44 0.93 -0.75 4.13 4.42 5rntA1 VAL 79 HB -0.50 -0.00 -0.26 -0.04 2.12 1.32 5rntA1 VAL 79 HG13 -0.59 -0.04 -0.12 -0.04 0.97 0.19 5rntA1 VAL 79 HG23 -0.34 0.05 -0.11 -0.04 0.95 0.51 5rntA1 PHE 80 H -0.58 0.37 0.20 -0.55 8.34 7.78 5rntA1 PHE 80 HA -0.09 0.22 0.73 -0.75 4.62 4.73 5rntA1 PHE 80 HB2 -0.05 -0.11 0.11 -0.04 3.15 3.06 5rntA1 PHE 80 HB3 -0.07 -0.03 -0.07 -0.04 3.06 2.84 5rntA1 PHE 80 HD2 0.12 0.06 -0.07 -0.04 7.28 7.34 5rntA1 PHE 80 HE2 -0.11 0.00 -0.10 -0.04 7.38 7.13 5rntA1 PHE 80 HZ -0.14 0.17 -0.19 -0.04 7.32 7.12 5rntA1 ASN 81 H 0.28 0.17 0.11 -0.55 8.53 8.55 5rntA1 ASN 81 HA -0.01 0.31 0.60 -0.75 4.76 4.90 5rntA1 ASN 81 HB2 -0.04 0.15 -0.12 -0.04 2.88 2.83 5rntA1 ASN 81 HB3 0.13 -0.00 -0.47 -0.04 2.79 2.40 5rntA1 ASN 81 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 5rntA1 ASN 81 HD22 0.01 0.40 -0.04 -0.04 7.74 8.08 5rntA1 GLU 82 H 0.06 0.26 0.12 -0.55 8.60 8.49 5rntA1 GLU 82 HA 0.36 0.14 0.53 -0.75 4.29 4.57 5rntA1 GLU 82 HB2 0.08 0.02 0.12 -0.04 2.09 2.27 5rntA1 GLU 82 HB3 0.16 0.01 0.06 -0.04 1.99 2.17 5rntA1 GLU 82 HG2 0.22 0.12 0.08 -0.04 2.34 2.71 5rntA1 GLU 82 HG3 0.11 -0.00 0.09 -0.04 2.34 2.50 5rntA1 ASN 83 H 0.06 0.08 -0.22 -0.55 8.53 7.90 5rntA1 ASN 83 HA 0.05 0.33 0.90 -0.75 4.76 5.28 5rntA1 ASN 83 HB2 -0.01 -0.01 0.20 -0.04 2.88 3.02 5rntA1 ASN 83 HB3 0.02 0.08 0.07 -0.04 2.79 2.92 5rntA1 ASN 83 HD21 0.02 0.03 -0.03 -0.04 7.03 7.02 5rntA1 ASN 83 HD22 0.05 0.05 -0.10 -0.04 7.74 7.70 5rntA1 ASN 84 H -0.21 0.41 -0.54 -0.55 8.53 7.64 5rntA1 ASN 84 HA -0.36 0.02 0.22 -0.75 4.76 3.89 5rntA1 ASN 84 HB2 -1.75 0.06 -0.05 -0.04 2.88 1.10 5rntA1 ASN 84 HB3 -0.50 0.05 -0.13 -0.04 2.79 2.17 5rntA1 ASN 84 HD21 -0.29 -0.04 -0.01 -0.04 7.03 6.64 5rntA1 ASN 84 HD22 -0.36 0.01 -0.02 -0.04 7.74 7.33 5rntA1 GLN 85 H -0.05 -0.07 -0.59 -0.55 8.47 7.22 5rntA1 GLN 85 HA -0.05 0.09 0.51 -0.75 4.36 4.15 5rntA1 GLN 85 HB2 0.00 -0.12 -0.10 -0.04 2.15 1.89 5rntA1 GLN 85 HB3 -0.01 0.03 -0.03 -0.04 2.02 1.97 5rntA1 GLN 85 HG2 -0.03 0.08 0.01 -0.04 2.40 2.43 5rntA1 GLN 85 HG3 -0.01 -0.05 -0.03 -0.04 2.39 2.25 5rntA1 GLN 85 HE21 0.01 0.04 -0.03 -0.04 6.97 6.95 5rntA1 GLN 85 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 5rntA1 LEU 86 H -0.03 0.16 0.12 -0.55 8.37 8.07 5rntA1 LEU 86 HA -0.05 0.12 0.85 -0.75 4.35 4.52 5rntA1 LEU 86 HB2 -0.03 0.05 -0.00 -0.04 1.64 1.61 5rntA1 LEU 86 HB3 -0.02 -0.00 0.11 -0.04 1.64 1.69 5rntA1 LEU 86 HG -0.12 -0.08 0.01 -0.04 1.64 1.42 5rntA1 LEU 86 HD13 -0.06 0.00 -0.07 -0.04 0.93 0.75 5rntA1 LEU 86 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 5rntA1 ALA 87 H -0.21 0.70 0.43 -0.55 8.40 8.78 5rntA1 ALA 87 HA -0.34 0.00 0.67 -0.75 4.34 3.92 5rntA1 ALA 87 HB3 -1.05 0.00 -0.08 -0.04 1.41 0.25 5rntA1 GLY 88 H -0.29 0.28 0.25 -0.55 8.43 8.12 5rntA1 GLY 88 HA2 -0.17 0.09 0.26 -0.51 4.01 3.68 5rntA1 GLY 88 HA3 -0.20 0.10 0.53 -0.51 4.01 3.93 5rntA1 VAL 89 H -0.26 0.21 0.11 -0.55 8.24 7.75 5rntA1 VAL 89 HA -0.34 0.40 0.88 -0.75 4.13 4.32 5rntA1 VAL 89 HB -0.48 -0.00 0.24 -0.04 2.12 1.83 5rntA1 VAL 89 HG13 -0.25 -0.01 -0.10 -0.04 0.97 0.57 5rntA1 VAL 89 HG23 -1.13 -0.01 -0.20 -0.04 0.95 -0.43 5rntA1 ILE 90 H -0.33 0.49 0.18 -0.55 8.25 8.04 5rntA1 ILE 90 HA -0.17 0.33 1.13 -0.75 4.18 4.71 5rntA1 ILE 90 HB -0.12 -0.04 -0.16 -0.04 1.89 1.54 5rntA1 ILE 90 HG12 -0.53 -0.04 -0.20 -0.04 1.49 0.68 5rntA1 ILE 90 HG13 -0.55 -0.03 -0.19 -0.04 1.21 0.40 5rntA1 ILE 90 HG23 -0.74 -0.03 -0.42 -0.04 0.93 -0.30 5rntA1 ILE 90 HD13 -1.27 0.01 -0.19 -0.04 0.88 -0.61 5rntA1 THR 91 H 0.10 0.59 0.30 -0.55 8.28 8.73 5rntA1 THR 91 HA 0.31 0.22 0.88 -0.75 4.39 5.05 5rntA1 THR 91 HB 0.10 -0.02 -0.21 -0.04 4.32 4.14 5rntA1 THR 91 HG23 0.08 0.08 -0.02 -0.04 1.22 1.31 5rntA1 HIS 92 H 0.35 0.49 0.18 -0.55 8.41 8.88 5rntA1 HIS 92 HA -0.12 0.46 0.36 -0.75 4.63 4.58 5rntA1 HIS 92 HB2 0.01 -0.06 0.17 -0.04 3.26 3.34 5rntA1 HIS 92 HB3 -0.04 -0.03 -0.08 -0.04 3.20 3.00 5rntA1 HIS 92 HD2 -0.15 -0.01 -0.04 -0.04 6.97 6.73 5rntA1 HIS 92 HE1 -0.27 -0.04 -0.06 -0.04 7.75 7.33 5rntA1 THR 93 H 0.16 0.00 -0.25 -0.55 8.28 7.64 5rntA1 THR 93 HA 0.07 -0.02 0.33 -0.75 4.39 4.01 5rntA1 THR 93 HB 0.09 -0.05 -0.04 -0.04 4.32 4.27 5rntA1 THR 93 HG23 0.04 -0.00 -0.16 -0.04 1.22 1.06 5rntA1 GLY 94 H 0.05 0.12 0.18 -0.55 8.43 8.24 5rntA1 GLY 94 HA2 0.03 -0.04 0.35 -0.51 4.01 3.84 5rntA1 GLY 94 HA3 0.04 0.10 0.67 -0.51 4.01 4.31 5rntA1 ALA 95 H 0.04 0.75 -0.11 -0.55 8.40 8.54 5rntA1 ALA 95 HA 0.03 0.17 0.86 -0.75 4.34 4.65 5rntA1 ALA 95 HB3 0.03 -0.01 -0.17 -0.04 1.41 1.22 5rntA1 SER 96 H 0.01 0.13 0.12 -0.55 8.46 8.17 5rntA1 SER 96 HA 0.02 0.27 0.97 -0.75 4.49 4.99 5rntA1 SER 96 HB2 0.00 0.01 -0.05 -0.04 3.95 3.87 5rntA1 SER 96 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 5rntA1 GLY 97 H 0.01 0.18 0.14 -0.55 8.43 8.22 5rntA1 GLY 97 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 5rntA1 GLY 97 HA3 -0.00 0.07 0.61 -0.51 4.01 4.18 5rntA1 ASN 98 H -0.02 0.21 0.03 -0.55 8.53 8.20 5rntA1 ASN 98 HA 0.22 0.19 0.70 -0.75 4.76 5.11 5rntA1 ASN 98 HB2 0.04 -0.03 0.14 -0.04 2.88 2.99 5rntA1 ASN 98 HB3 0.22 0.03 0.12 -0.04 2.79 3.12 5rntA1 ASN 98 HD21 0.02 -0.03 -0.11 -0.04 7.03 6.86 5rntA1 ASN 98 HD22 0.05 0.09 0.01 -0.04 7.74 7.85 5rntA1 ASN 99 H -0.10 0.12 -0.56 -0.55 8.53 7.45 5rntA1 ASN 99 HA -0.10 0.09 0.56 -0.75 4.76 4.56 5rntA1 ASN 99 HB2 -0.03 0.20 0.02 -0.04 2.88 3.04 5rntA1 ASN 99 HB3 0.01 0.01 0.05 -0.04 2.79 2.82 5rntA1 ASN 99 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 5rntA1 ASN 99 HD22 -0.03 -0.19 -0.24 -0.04 7.74 7.24 5rntA1 PHE 100 H 0.16 0.34 0.15 -0.55 8.34 8.43 5rntA1 PHE 100 HA -0.06 0.23 0.10 -0.75 4.62 4.14 5rntA1 PHE 100 HB2 0.27 -0.07 -0.14 -0.04 3.15 3.17 5rntA1 PHE 100 HB3 0.04 -0.08 -0.20 -0.04 3.06 2.77 5rntA1 PHE 100 HD2 0.14 -0.14 -0.26 -0.04 7.28 6.98 5rntA1 PHE 100 HE2 0.26 0.04 -0.13 -0.04 7.38 7.52 5rntA1 PHE 100 HZ 0.26 0.01 -0.13 -0.04 7.32 7.42 5rntA1 VAL 101 H 0.18 0.34 0.23 -0.55 8.24 8.45 5rntA1 VAL 101 HA 0.24 0.08 0.68 -0.75 4.13 4.38 5rntA1 VAL 101 HB 0.09 0.09 0.07 -0.04 2.12 2.33 5rntA1 VAL 101 HG13 0.13 0.00 -0.12 -0.04 0.97 0.94 5rntA1 VAL 101 HG23 0.08 0.00 -0.15 -0.04 0.95 0.85 5rntA1 GLU 102 H -0.03 0.11 0.13 -0.55 8.60 8.26 5rntA1 GLU 102 HA -0.24 0.10 0.54 -0.75 4.29 3.94 5rntA1 GLU 102 HB2 -0.29 -0.03 0.06 -0.04 2.09 1.79 5rntA1 GLU 102 HB3 -0.18 -0.05 0.12 -0.04 1.99 1.85 5rntA1 GLU 102 HG2 0.01 0.13 -0.25 -0.04 2.34 2.19 5rntA1 GLU 102 HG3 -0.03 0.00 -0.04 -0.04 2.34 2.24 5rntA1 CYS 103 H -0.04 0.58 0.36 -0.55 8.50 8.85 5rntA1 CYS 103 HA 0.06 0.14 0.75 -0.75 4.58 4.78 5rntA1 CYS 103 HB2 0.09 -0.04 0.08 -0.04 2.97 3.05 5rntA1 CYS 103 HB3 0.15 -0.12 -0.61 -0.04 2.97 2.34 5rntA1 THR 104 H 0.06 0.27 0.17 -0.55 8.28 8.23 5rntA1 THR 104 HA 0.05 0.07 0.15 -0.75 4.39 3.90 5rntA1 THR 104 HB 0.03 -0.01 0.10 -0.04 4.32 4.40 5rntA1 THR 104 HG23 0.01 0.01 0.05 -0.04 1.22 1.25