============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 4 0.840 7.253 34.914 10.299 -99.200 -91.000 TYR 11 0.840 11.888 32.796 16.519 -99.200 -91.000 TYR 24 0.840 1.056 18.402 8.944 -99.200 -91.000 HIS 27 0.900 -2.369 17.301 13.620 -99.200 -91.000 TYR 38 0.840 2.990 23.159 23.918 -99.200 -91.000 HIS 40 0.900 -1.397 22.577 23.438 -99.200 -91.000 TYR 42 0.840 -4.046 30.137 19.039 -99.200 -91.000 TYR 45 0.840 -10.761 30.989 23.831 -99.200 -91.000 PHE 48 1.000 -3.466 36.513 17.669 -99.200 -91.000 PHE 50 1.000 -3.808 32.900 13.489 -99.200 -91.000 TYR 56 0.840 -6.529 28.642 12.863 -99.200 -91.000 TYR 57 0.840 -4.170 20.853 15.280 -99.200 -91.000 TRP 59 1.040 6.694 22.536 17.247 -99.200 -91.000 TRP6 59 1.020 6.870 20.583 18.499 -99.200 -91.000 TYR 68 0.840 8.784 21.788 23.686 -99.200 -91.000 PHE 80 1.000 1.180 22.577 13.329 -99.200 -91.000 PHE 100 1.000 0.073 32.277 23.059 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4rntA1 ALA 1 HA -0.01 -0.02 0.16 -0.75 4.34 3.71 4rntA1 ALA 1 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 4rntA1 CYS 2 H -0.02 0.20 0.03 -0.55 8.50 8.16 4rntA1 CYS 2 HA -0.00 0.14 0.78 -0.75 4.58 4.75 4rntA1 CYS 2 HB2 -0.01 -0.02 -0.20 -0.04 2.97 2.71 4rntA1 CYS 2 HB3 0.01 0.02 -0.10 -0.04 2.97 2.86 4rntA1 ASP 3 H 0.02 0.07 0.14 -0.55 8.40 8.09 4rntA1 ASP 3 HA -0.13 0.07 0.44 -0.75 4.63 4.25 4rntA1 ASP 3 HB2 0.08 0.00 0.32 -0.04 2.71 3.08 4rntA1 ASP 3 HB3 -0.22 0.02 0.05 -0.04 2.70 2.51 4rntA1 TYR 4 H 0.19 0.72 0.15 -0.55 8.29 8.79 4rntA1 TYR 4 HA 0.03 0.23 0.92 -0.75 4.56 4.99 4rntA1 TYR 4 HB2 0.17 -0.08 -0.06 -0.04 3.06 3.04 4rntA1 TYR 4 HB3 0.08 -0.02 -0.12 -0.04 2.98 2.88 4rntA1 TYR 4 HD2 0.02 -0.01 -0.18 -0.04 7.15 6.95 4rntA1 TYR 4 HE2 -0.02 -0.03 -0.09 -0.04 6.85 6.67 4rntA1 THR 5 H 0.12 0.04 0.08 -0.55 8.28 7.97 4rntA1 THR 5 HA 0.04 0.47 1.02 -0.75 4.39 5.16 4rntA1 THR 5 HB -0.01 0.16 0.03 -0.04 4.32 4.47 4rntA1 THR 5 HG23 0.00 -0.00 -0.13 -0.04 1.22 1.05 4rntA1 CYS 6 H 0.04 0.57 -0.05 -0.55 8.50 8.51 4rntA1 CYS 6 HA 0.08 0.13 0.68 -0.75 4.58 4.72 4rntA1 CYS 6 HB2 0.23 -0.06 0.06 -0.04 2.97 3.17 4rntA1 CYS 6 HB3 0.13 -0.01 -0.02 -0.04 2.97 3.02 4rntA1 GLY 7 H 0.04 0.28 -0.07 -0.55 8.43 8.13 4rntA1 GLY 7 HA2 0.02 0.10 0.31 -0.51 4.01 3.93 4rntA1 GLY 7 HA3 0.03 -0.04 0.48 -0.51 4.01 3.97 4rntA1 SER 8 H 0.00 0.10 0.28 -0.55 8.46 8.29 4rntA1 SER 8 HA -0.02 0.24 0.63 -0.75 4.49 4.58 4rntA1 SER 8 HB2 -0.02 -0.04 0.09 -0.04 3.95 3.94 4rntA1 SER 8 HB3 -0.02 0.03 0.01 -0.04 3.93 3.91 4rntA1 ASN 9 H -0.04 0.26 0.00 -0.55 8.53 8.21 4rntA1 ASN 9 HA -0.20 0.10 0.57 -0.75 4.76 4.47 4rntA1 ASN 9 HB2 -0.16 -0.02 0.06 -0.04 2.88 2.72 4rntA1 ASN 9 HB3 -0.49 0.04 0.04 -0.04 2.79 2.34 4rntA1 ASN 9 HD21 0.03 -0.03 0.09 -0.04 7.03 7.08 4rntA1 ASN 9 HD22 0.09 0.01 0.09 -0.04 7.74 7.88 4rntA1 CYS 10 H -0.32 0.22 0.17 -0.55 8.50 8.02 4rntA1 CYS 10 HA -0.11 0.18 0.79 -0.75 4.58 4.69 4rntA1 CYS 10 HB2 -0.10 0.07 0.01 -0.04 2.97 2.91 4rntA1 CYS 10 HB3 -0.13 -0.02 0.22 -0.04 2.97 3.00 4rntA1 TYR 11 H 0.06 0.86 0.29 -0.55 8.29 8.95 4rntA1 TYR 11 HA 0.04 0.26 1.17 -0.75 4.56 5.28 4rntA1 TYR 11 HB2 0.10 -0.03 -0.05 -0.04 3.06 3.04 4rntA1 TYR 11 HB3 0.04 -0.03 -0.01 -0.04 2.98 2.94 4rntA1 TYR 11 HD2 0.02 0.00 -0.18 -0.04 7.15 6.95 4rntA1 TYR 11 HE2 -0.01 0.06 -0.32 -0.04 6.85 6.54 4rntA1 SER 12 H 0.18 0.18 0.23 -0.55 8.46 8.51 4rntA1 SER 12 HA 0.11 0.13 0.89 -0.75 4.49 4.87 4rntA1 SER 12 HB2 0.06 0.06 0.17 -0.04 3.95 4.19 4rntA1 SER 12 HB3 0.06 0.18 0.12 -0.04 3.93 4.25 4rntA1 SER 13 H 0.10 0.28 0.18 -0.55 8.46 8.46 4rntA1 SER 13 HA 0.20 0.09 0.25 -0.75 4.49 4.27 4rntA1 SER 13 HB2 0.05 0.03 0.10 -0.04 3.95 4.09 4rntA1 SER 13 HB3 0.06 0.07 0.05 -0.04 3.93 4.07 4rntA1 SER 14 H 0.06 0.04 -0.47 -0.55 8.46 7.55 4rntA1 SER 14 HA 0.02 0.13 0.58 -0.75 4.49 4.47 4rntA1 SER 14 HB2 0.04 -0.00 0.05 -0.04 3.95 4.00 4rntA1 SER 14 HB3 0.03 0.09 0.06 -0.04 3.93 4.07 4rntA1 ASP 15 H 0.08 0.20 -0.08 -0.55 8.40 8.05 4rntA1 ASP 15 HA 0.06 0.12 0.47 -0.75 4.63 4.52 4rntA1 ASP 15 HB2 0.18 0.08 0.24 -0.04 2.71 3.17 4rntA1 ASP 15 HB3 0.17 0.06 0.04 -0.04 2.70 2.92 4rntA1 VAL 16 H 0.02 0.33 -0.18 -0.55 8.24 7.86 4rntA1 VAL 16 HA -0.15 0.04 0.39 -0.75 4.13 3.65 4rntA1 VAL 16 HB -0.02 0.02 -0.00 -0.04 2.12 2.07 4rntA1 VAL 16 HG13 -0.25 0.01 -0.14 -0.04 0.97 0.55 4rntA1 VAL 16 HG23 -0.36 0.00 -0.13 -0.04 0.95 0.42 4rntA1 SER 17 H -0.01 0.41 -0.28 -0.55 8.46 8.04 4rntA1 SER 17 HA -0.06 0.03 0.62 -0.75 4.49 4.33 4rntA1 SER 17 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.97 4rntA1 SER 17 HB3 -0.00 0.26 0.27 -0.04 3.93 4.42 4rntA1 THR 18 H 0.00 0.57 -0.16 -0.55 8.28 8.14 4rntA1 THR 18 HA -0.00 0.02 0.37 -0.75 4.39 4.02 4rntA1 THR 18 HB 0.04 0.04 0.13 -0.04 4.32 4.49 4rntA1 THR 18 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.16 4rntA1 ALA 19 H 0.02 0.55 -0.13 -0.55 8.40 8.30 4rntA1 ALA 19 HA 0.29 0.02 0.49 -0.75 4.34 4.38 4rntA1 ALA 19 HB3 0.10 0.02 0.10 -0.04 1.41 1.59 4rntA1 GLN 20 H -0.04 0.49 -0.21 -0.55 8.47 8.16 4rntA1 GLN 20 HA -0.14 -0.00 0.38 -0.75 4.36 3.85 4rntA1 GLN 20 HB2 -0.07 0.08 0.11 -0.04 2.15 2.23 4rntA1 GLN 20 HB3 -0.13 0.04 0.14 -0.04 2.02 2.03 4rntA1 GLN 20 HG2 -0.37 -0.00 -0.25 -0.04 2.40 1.73 4rntA1 GLN 20 HG3 -0.15 -0.05 -0.09 -0.04 2.39 2.07 4rntA1 GLN 20 HE21 -0.11 -0.02 -0.31 -0.04 6.97 6.49 4rntA1 GLN 20 HE22 -0.21 -0.06 -0.36 -0.04 7.69 7.02 4rntA1 ALA 21 H -0.13 0.64 -0.06 -0.55 8.40 8.31 4rntA1 ALA 21 HA -0.17 0.04 0.35 -0.75 4.34 3.80 4rntA1 ALA 21 HB3 -0.08 0.03 0.08 -0.04 1.41 1.39 4rntA1 ALA 22 H -0.16 0.43 -0.16 -0.55 8.40 7.96 4rntA1 ALA 22 HA -0.20 0.04 0.41 -0.75 4.34 3.84 4rntA1 ALA 22 HB3 -0.05 0.05 0.06 -0.04 1.41 1.42 4rntA1 GLY 23 H -0.74 0.31 -0.27 -0.55 8.43 7.18 4rntA1 GLY 23 HA2 -2.08 0.01 0.40 -0.51 4.01 1.83 4rntA1 GLY 23 HA3 -1.00 0.11 0.26 -0.51 4.01 2.87 4rntA1 TYR 24 H -0.65 0.73 0.01 -0.55 8.29 7.83 4rntA1 TYR 24 HA -0.47 0.02 0.52 -0.75 4.56 3.87 4rntA1 TYR 24 HB2 -1.07 -0.01 0.06 -0.04 3.06 2.00 4rntA1 TYR 24 HB3 -0.46 0.05 0.10 -0.04 2.98 2.62 4rntA1 TYR 24 HD2 -0.18 0.02 -0.10 -0.04 7.15 6.85 4rntA1 TYR 24 HE2 0.01 0.04 -0.07 -0.04 6.85 6.79 4rntA1 LYS 25 H -0.25 0.60 -0.19 -0.55 8.42 8.02 4rntA1 LYS 25 HA -0.20 -0.00 0.36 -0.75 4.32 3.72 4rntA1 LYS 25 HB2 -0.10 -0.04 0.08 -0.04 1.87 1.77 4rntA1 LYS 25 HB3 -0.17 0.07 0.15 -0.04 1.79 1.80 4rntA1 LYS 25 HG2 -0.11 0.02 -0.23 -0.04 1.46 1.10 4rntA1 LYS 25 HG3 -0.08 -0.05 -0.03 -0.04 1.46 1.27 4rntA1 LYS 25 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.51 4rntA1 LYS 25 HD3 -0.06 -0.05 -0.04 -0.04 1.68 1.49 4rntA1 LYS 25 HE2 -0.05 -0.05 -0.02 -0.04 2.99 2.84 4rntA1 LYS 25 HE3 -0.10 -0.06 0.00 -0.04 2.99 2.79 4rntA1 LEU 26 H -0.30 0.48 -0.27 -0.55 8.37 7.73 4rntA1 LEU 26 HA -0.12 -0.03 0.39 -0.75 4.35 3.83 4rntA1 LEU 26 HB2 -0.25 0.15 0.18 -0.04 1.64 1.68 4rntA1 LEU 26 HB3 -0.04 0.18 -0.17 -0.04 1.64 1.56 4rntA1 LEU 26 HG -0.17 0.01 0.03 -0.04 1.64 1.47 4rntA1 LEU 26 HD13 -0.12 0.00 -0.04 -0.04 0.93 0.74 4rntA1 LEU 26 HD23 0.01 -0.04 -0.16 -0.04 0.89 0.66 4rntA1 HIS 27 H -0.14 0.34 -0.11 -0.55 8.41 7.96 4rntA1 HIS 27 HA -0.14 0.10 0.49 -0.75 4.63 4.33 4rntA1 HIS 27 HB2 -0.11 -0.00 0.06 -0.04 3.26 3.17 4rntA1 HIS 27 HB3 -0.25 0.05 0.14 -0.04 3.20 3.10 4rntA1 HIS 27 HD2 -0.40 0.02 -0.05 -0.04 6.97 6.50 4rntA1 HIS 27 HE1 -0.11 -0.03 -0.07 -0.04 7.75 7.50 4rntA1 GLU 28 H -0.47 0.64 -0.10 -0.55 8.60 8.12 4rntA1 GLU 28 HA -0.47 0.02 0.33 -0.75 4.29 3.42 4rntA1 GLU 28 HB2 -0.22 0.03 -0.08 -0.04 2.09 1.77 4rntA1 GLU 28 HB3 -0.26 -0.07 0.13 -0.04 1.99 1.74 4rntA1 GLU 28 HG2 -0.53 -0.07 0.00 -0.04 2.34 1.70 4rntA1 GLU 28 HG3 -0.77 0.33 0.05 -0.04 2.34 1.91 4rntA1 ASP 29 H -0.21 0.34 -0.48 -0.55 8.40 7.51 4rntA1 ASP 29 HA -0.11 0.03 0.59 -0.75 4.63 4.39 4rntA1 ASP 29 HB2 -0.10 0.06 0.15 -0.04 2.71 2.78 4rntA1 ASP 29 HB3 -0.07 -0.10 0.15 -0.04 2.70 2.64 4rntA1 GLY 30 H -0.18 0.45 -0.19 -0.55 8.43 7.95 4rntA1 GLY 30 HA2 -0.10 0.03 0.30 -0.51 4.01 3.72 4rntA1 GLY 30 HA3 -0.07 -0.07 0.33 -0.51 4.01 3.69 4rntA1 GLU 31 H -0.06 0.47 -0.19 -0.55 8.60 8.27 4rntA1 GLU 31 HA 0.01 0.10 0.84 -0.75 4.29 4.48 4rntA1 GLU 31 HB2 -0.04 0.04 -0.12 -0.04 2.09 1.94 4rntA1 GLU 31 HB3 0.01 -0.03 -0.15 -0.04 1.99 1.77 4rntA1 GLU 31 HG2 0.01 -0.05 0.02 -0.04 2.34 2.29 4rntA1 GLU 31 HG3 0.00 0.04 -0.03 -0.04 2.34 2.31 4rntA1 THR 32 H 0.06 0.17 0.19 -0.55 8.28 8.16 4rntA1 THR 32 HA 0.20 0.36 0.66 -0.75 4.39 4.86 4rntA1 THR 32 HB 0.09 -0.03 -0.30 -0.04 4.32 4.04 4rntA1 THR 32 HG23 0.10 -0.04 -0.25 -0.04 1.22 0.99 4rntA1 VAL 33 H 0.35 0.52 0.30 -0.55 8.24 8.85 4rntA1 VAL 33 HA 0.14 0.08 0.83 -0.75 4.13 4.43 4rntA1 VAL 33 HB 0.28 0.08 -0.30 -0.04 2.12 2.13 4rntA1 VAL 33 HG13 0.48 0.03 -0.15 -0.04 0.97 1.29 4rntA1 VAL 33 HG23 0.04 -0.01 -0.16 -0.04 0.95 0.78 4rntA1 GLY 34 H 0.09 0.18 0.13 -0.55 8.43 8.28 4rntA1 GLY 34 HA2 0.08 0.02 0.44 -0.51 4.01 4.04 4rntA1 GLY 34 HA3 0.22 0.05 0.41 -0.51 4.01 4.18 4rntA1 SER 35 H 0.11 0.09 0.18 -0.55 8.46 8.30 4rntA1 SER 35 HA 0.07 0.09 0.28 -0.75 4.49 4.18 4rntA1 SER 35 HB2 0.09 0.07 -0.25 -0.04 3.95 3.82 4rntA1 SER 35 HB3 0.06 0.05 0.08 -0.04 3.93 4.07 4rntA1 ASN 36 H 0.17 0.02 -0.27 -0.55 8.53 7.90 4rntA1 ASN 36 HA 0.02 0.19 0.73 -0.75 4.76 4.95 4rntA1 ASN 36 HB2 0.11 -0.08 -0.02 -0.04 2.88 2.85 4rntA1 ASN 36 HB3 0.08 0.00 -0.01 -0.04 2.79 2.82 4rntA1 ASN 36 HD21 0.13 -0.00 -0.00 -0.04 7.03 7.12 4rntA1 ASN 36 HD22 0.20 -0.04 -0.02 -0.04 7.74 7.85 4rntA1 SER 37 H 0.11 0.42 -0.32 -0.55 8.46 8.13 4rntA1 SER 37 HA 0.17 0.06 0.21 -0.75 4.49 4.17 4rntA1 SER 37 HB2 0.08 0.05 -0.09 -0.04 3.95 3.95 4rntA1 SER 37 HB3 0.11 0.02 -0.07 -0.04 3.93 3.95 4rntA1 TYR 38 H 0.38 0.38 0.19 -0.55 8.29 8.69 4rntA1 TYR 38 HA 0.10 0.04 0.61 -0.75 4.56 4.56 4rntA1 TYR 38 HB2 0.18 -0.02 0.13 -0.04 3.06 3.31 4rntA1 TYR 38 HB3 0.22 0.01 0.16 -0.04 2.98 3.32 4rntA1 TYR 38 HD2 -0.18 0.05 -0.01 -0.04 7.15 6.97 4rntA1 TYR 38 HE2 -0.14 -0.06 -0.10 -0.04 6.85 6.51 4rntA1 PRO 39 HA 0.55 0.13 0.58 -0.51 4.44 5.19 4rntA1 PRO 39 HB2 0.28 -0.03 -0.08 -0.04 2.28 2.41 4rntA1 PRO 39 HB3 0.54 -0.06 0.04 -0.04 2.02 2.49 4rntA1 PRO 39 HG2 0.20 0.01 0.03 -0.04 2.03 2.22 4rntA1 PRO 39 HG3 0.14 0.22 0.15 -0.04 2.03 2.50 4rntA1 PRO 39 HD2 0.18 0.26 0.33 -0.04 3.68 4.41 4rntA1 PRO 39 HD3 0.10 0.03 0.33 -0.04 3.65 4.07 4rntA1 HIS 40 H 0.12 0.35 0.39 -0.55 8.41 8.73 4rntA1 HIS 40 HA 0.23 0.17 0.83 -0.75 4.63 5.11 4rntA1 HIS 40 HB2 0.07 -0.14 0.22 -0.04 3.26 3.37 4rntA1 HIS 40 HB3 0.05 0.37 0.04 -0.04 3.20 3.61 4rntA1 HIS 40 HD2 -0.41 0.46 -0.04 -0.04 6.97 6.95 4rntA1 HIS 40 HE1 0.15 -0.09 -0.07 -0.04 7.75 7.69 4rntA1 LYS 41 H 0.25 0.14 0.17 -0.55 8.42 8.42 4rntA1 LYS 41 HA -0.11 0.17 0.72 -0.75 4.32 4.35 4rntA1 LYS 41 HB2 0.04 -0.03 0.19 -0.04 1.87 2.03 4rntA1 LYS 41 HB3 -0.04 -0.02 -0.17 -0.04 1.79 1.53 4rntA1 LYS 41 HG2 -0.03 0.00 0.07 -0.04 1.46 1.46 4rntA1 LYS 41 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 4rntA1 LYS 41 HD2 -0.15 -0.01 -0.01 -0.04 1.69 1.48 4rntA1 LYS 41 HD3 -0.39 0.17 0.11 -0.04 1.68 1.53 4rntA1 LYS 41 HE2 -0.16 -0.06 0.03 -0.04 2.99 2.76 4rntA1 LYS 41 HE3 -0.14 0.02 -0.01 -0.04 2.99 2.82 4rntA1 TYR 42 H -0.03 0.86 0.32 -0.55 8.29 8.89 4rntA1 TYR 42 HA 0.10 0.07 0.83 -0.75 4.56 4.80 4rntA1 TYR 42 HB2 0.01 0.05 -0.20 -0.04 3.06 2.88 4rntA1 TYR 42 HB3 0.02 -0.03 -0.28 -0.04 2.98 2.65 4rntA1 TYR 42 HD2 0.13 0.08 -0.17 -0.04 7.15 7.15 4rntA1 TYR 42 HE2 0.20 0.05 -0.09 -0.04 6.85 6.97 4rntA1 ASN 43 H -0.65 0.11 0.11 -0.55 8.53 7.55 4rntA1 ASN 43 HA -0.36 0.26 0.89 -0.75 4.76 4.80 4rntA1 ASN 43 HB2 -0.17 0.01 0.05 -0.04 2.88 2.73 4rntA1 ASN 43 HB3 -0.85 0.01 -0.03 -0.04 2.79 1.88 4rntA1 ASN 43 HD21 -0.12 0.01 -0.08 -0.04 7.03 6.80 4rntA1 ASN 43 HD22 -0.22 0.02 0.03 -0.04 7.74 7.53 4rntA1 ASN 44 H -0.94 0.03 0.08 -0.55 8.53 7.15 4rntA1 ASN 44 HA -0.06 -0.10 0.38 -0.75 4.76 4.22 4rntA1 ASN 44 HB2 0.18 0.03 -0.16 -0.04 2.88 2.88 4rntA1 ASN 44 HB3 -0.06 0.19 0.37 -0.04 2.79 3.26 4rntA1 ASN 44 HD21 -0.18 0.25 0.05 -0.04 7.03 7.10 4rntA1 ASN 44 HD22 0.03 0.11 0.07 -0.04 7.74 7.90 4rntA1 TYR 45 H -0.12 0.00 0.10 -0.55 8.29 7.73 4rntA1 TYR 45 HA -0.10 0.25 0.57 -0.75 4.56 4.54 4rntA1 TYR 45 HB2 -0.07 -0.06 0.01 -0.04 3.06 2.91 4rntA1 TYR 45 HB3 -0.07 0.07 0.01 -0.04 2.98 2.95 4rntA1 TYR 45 HD2 -0.07 -0.01 -0.01 -0.04 7.15 7.02 4rntA1 TYR 45 HE2 -0.06 0.02 -0.03 -0.04 6.85 6.75 4rntA1 GLU 46 H -0.17 -0.14 -0.07 -0.55 8.60 7.68 4rntA1 GLU 46 HA -0.21 0.15 0.49 -0.75 4.29 3.97 4rntA1 GLU 46 HB2 -1.29 -0.13 0.02 -0.04 2.09 0.65 4rntA1 GLU 46 HB3 -1.02 0.14 0.01 -0.04 1.99 1.07 4rntA1 GLU 46 HG2 0.05 0.02 -0.00 -0.04 2.34 2.36 4rntA1 GLU 46 HG3 -0.04 0.11 0.09 -0.04 2.34 2.45 4rntA1 GLY 47 H -0.30 -0.08 -0.40 -0.55 8.43 7.10 4rntA1 GLY 47 HA2 -0.15 0.12 0.21 -0.51 4.01 3.68 4rntA1 GLY 47 HA3 -0.14 0.11 0.39 -0.51 4.01 3.86 4rntA1 PHE 48 H -0.45 -0.14 -0.06 -0.55 8.34 7.14 4rntA1 PHE 48 HA -0.19 0.09 0.37 -0.75 4.62 4.13 4rntA1 PHE 48 HB2 -1.27 -0.04 0.01 -0.04 3.15 1.81 4rntA1 PHE 48 HB3 -0.82 0.05 -0.09 -0.04 3.06 2.16 4rntA1 PHE 48 HD2 -0.17 0.03 -0.09 -0.04 7.28 7.01 4rntA1 PHE 48 HE2 0.09 0.00 -0.13 -0.04 7.38 7.30 4rntA1 PHE 48 HZ 0.16 0.02 -0.75 -0.04 7.32 6.71 4rntA1 ASP 49 H 0.05 0.12 0.06 -0.55 8.40 8.07 4rntA1 ASP 49 HA 0.01 0.26 0.73 -0.75 4.63 4.88 4rntA1 ASP 49 HB2 0.03 -0.03 0.13 -0.04 2.71 2.80 4rntA1 ASP 49 HB3 0.04 -0.01 0.16 -0.04 2.70 2.85 4rntA1 PHE 50 H -0.08 0.28 -0.34 -0.55 8.34 7.65 4rntA1 PHE 50 HA -0.02 0.05 0.44 -0.75 4.62 4.33 4rntA1 PHE 50 HB2 -0.09 0.06 0.09 -0.04 3.15 3.17 4rntA1 PHE 50 HB3 -0.12 -0.04 -0.01 -0.04 3.06 2.85 4rntA1 PHE 50 HD2 -0.62 0.09 -0.15 -0.04 7.28 6.56 4rntA1 PHE 50 HE2 -0.33 -0.02 -0.19 -0.04 7.38 6.79 4rntA1 PHE 50 HZ -0.39 -0.03 -0.20 -0.04 7.32 6.67 4rntA1 SER 51 H 0.14 0.13 0.22 -0.55 8.46 8.41 4rntA1 SER 51 HA 0.12 0.22 0.67 -0.75 4.49 4.74 4rntA1 SER 51 HB2 0.06 -0.03 0.09 -0.04 3.95 4.04 4rntA1 SER 51 HB3 0.07 0.04 0.08 -0.04 3.93 4.09 4rntA1 VAL 52 H 0.14 0.01 -0.21 -0.55 8.24 7.64 4rntA1 VAL 52 HA 0.08 0.03 0.50 -0.75 4.13 3.99 4rntA1 VAL 52 HB 0.05 -0.01 0.01 -0.04 2.12 2.13 4rntA1 VAL 52 HG13 0.12 0.02 -0.29 -0.04 0.97 0.78 4rntA1 VAL 52 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 4rntA1 SER 53 H 0.08 0.05 0.09 -0.55 8.46 8.13 4rntA1 SER 53 HA 0.08 0.14 0.39 -0.75 4.49 4.34 4rntA1 SER 53 HB2 -0.03 0.26 -0.03 -0.04 3.95 4.11 4rntA1 SER 53 HB3 0.02 0.00 0.09 -0.04 3.93 4.01 4rntA1 SER 54 H -0.14 0.10 0.14 -0.55 8.46 8.01 4rntA1 SER 54 HA -1.20 0.05 0.24 -0.75 4.49 2.83 4rntA1 SER 54 HB2 -0.66 -0.05 0.14 -0.04 3.95 3.33 4rntA1 SER 54 HB3 -0.40 0.04 0.08 -0.04 3.93 3.61 4rntA1 PRO 55 HA -0.48 0.01 0.49 -0.51 4.44 3.95 4rntA1 PRO 55 HB2 -0.42 0.11 -0.05 -0.04 2.28 1.89 4rntA1 PRO 55 HB3 -0.19 0.04 0.12 -0.04 2.02 1.95 4rntA1 PRO 55 HG2 0.04 -0.00 0.05 -0.04 2.03 2.08 4rntA1 PRO 55 HG3 0.00 0.06 0.08 -0.04 2.03 2.14 4rntA1 PRO 55 HD2 -0.01 0.05 0.33 -0.04 3.68 4.02 4rntA1 PRO 55 HD3 -0.06 0.11 0.23 -0.04 3.65 3.88 4rntA1 TYR 56 H -0.38 0.22 0.22 -0.55 8.29 7.80 4rntA1 TYR 56 HA -0.18 0.23 0.83 -0.75 4.56 4.68 4rntA1 TYR 56 HB2 0.15 0.12 0.02 -0.04 3.06 3.31 4rntA1 TYR 56 HB3 0.01 -0.02 -0.05 -0.04 2.98 2.89 4rntA1 TYR 56 HD2 0.07 0.05 -0.19 -0.04 7.15 7.04 4rntA1 TYR 56 HE2 0.11 0.08 -0.26 -0.04 6.85 6.74 4rntA1 TYR 57 H -0.19 0.61 0.45 -0.55 8.29 8.61 4rntA1 TYR 57 HA -0.06 0.15 1.06 -0.75 4.56 4.95 4rntA1 TYR 57 HB2 -1.41 -0.00 -0.02 -0.04 3.06 1.58 4rntA1 TYR 57 HB3 -0.37 0.06 -0.07 -0.04 2.98 2.55 4rntA1 TYR 57 HD2 -0.13 0.02 -0.30 -0.04 7.15 6.70 4rntA1 TYR 57 HE2 -0.02 -0.01 -0.15 -0.04 6.85 6.63 4rntA1 GLU 58 H 0.09 0.63 0.37 -0.55 8.60 9.16 4rntA1 GLU 58 HA -0.11 0.35 1.11 -0.75 4.29 4.88 4rntA1 GLU 58 HB2 -0.10 -0.02 -0.04 -0.04 2.09 1.89 4rntA1 GLU 58 HB3 -0.03 -0.10 -0.11 -0.04 1.99 1.71 4rntA1 GLU 58 HG2 0.19 0.17 0.01 -0.04 2.34 2.67 4rntA1 GLU 58 HG3 0.19 -0.01 -0.18 -0.04 2.34 2.30 4rntA1 TRP 59 H 0.06 0.44 0.34 -0.55 7.97 8.27 4rntA1 TRP 59 HA -0.13 0.13 0.74 -0.75 4.62 4.60 4rntA1 TRP 59 HB2 0.27 0.04 -0.15 -0.04 3.23 3.35 4rntA1 TRP 59 HB3 0.19 -0.04 0.00 -0.04 3.23 3.34 4rntA1 TRP 59 HD1 -0.00 -0.16 -0.15 -0.04 7.22 6.87 4rntA1 TRP 59 HE1 0.02 -0.16 0.11 -0.04 10.20 10.13 4rntA1 TRP 59 HE3 0.18 -0.06 0.03 -0.04 7.59 7.70 4rntA1 TRP 59 HZ2 0.09 -0.02 -0.04 -0.04 7.44 7.43 4rntA1 TRP 59 HZ3 0.25 0.08 -0.27 -0.04 7.13 7.15 4rntA1 TRP 59 HH2 0.15 0.04 -0.08 -0.04 7.19 7.26 4rntA1 PRO 60 HA -0.53 0.27 0.60 -0.51 4.44 4.27 4rntA1 PRO 60 HB2 -1.26 -0.10 0.08 -0.04 2.28 0.96 4rntA1 PRO 60 HB3 -0.82 0.39 0.20 -0.04 2.02 1.75 4rntA1 PRO 60 HG2 -2.08 -0.01 0.06 -0.04 2.03 -0.04 4rntA1 PRO 60 HG3 -1.44 0.06 0.04 -0.04 2.03 0.65 4rntA1 PRO 60 HD2 -1.99 0.10 0.19 -0.04 3.68 1.93 4rntA1 PRO 60 HD3 -1.04 0.13 0.24 -0.04 3.65 2.94 4rntA1 ILE 61 H -0.30 0.54 0.24 -0.55 8.25 8.19 4rntA1 ILE 61 HA -0.18 0.13 0.74 -0.75 4.18 4.11 4rntA1 ILE 61 HB -0.26 0.04 -0.13 -0.04 1.89 1.50 4rntA1 ILE 61 HG12 -0.75 -0.03 -0.32 -0.04 1.49 0.35 4rntA1 ILE 61 HG13 -0.21 0.02 0.01 -0.04 1.21 0.98 4rntA1 ILE 61 HG23 -0.46 -0.03 -0.28 -0.04 0.93 0.11 4rntA1 ILE 61 HD13 -0.50 -0.03 -0.25 -0.04 0.88 0.05 4rntA1 LEU 62 H -0.05 0.26 0.11 -0.55 8.37 8.14 4rntA1 LEU 62 HA 0.04 0.19 1.09 -0.75 4.35 4.91 4rntA1 LEU 62 HB2 0.03 0.28 0.15 -0.04 1.64 2.06 4rntA1 LEU 62 HB3 0.03 -0.12 0.02 -0.04 1.64 1.53 4rntA1 LEU 62 HG -0.07 -0.00 -0.21 -0.04 1.64 1.32 4rntA1 LEU 62 HD13 0.06 0.00 -0.30 -0.04 0.93 0.65 4rntA1 LEU 62 HD23 -0.04 0.04 -0.18 -0.04 0.89 0.67 4rntA1 SER 63 H 0.10 0.19 0.19 -0.55 8.46 8.40 4rntA1 SER 63 HA 0.15 0.15 0.48 -0.75 4.49 4.52 4rntA1 SER 63 HB2 -0.04 0.05 0.13 -0.04 3.95 4.05 4rntA1 SER 63 HB3 0.06 -0.03 0.14 -0.04 3.93 4.07 4rntA1 SER 64 H 0.06 -0.01 -0.35 -0.55 8.46 7.61 4rntA1 SER 64 HA 0.02 0.16 0.60 -0.75 4.49 4.52 4rntA1 SER 64 HB2 0.02 0.07 0.03 -0.04 3.95 4.04 4rntA1 SER 64 HB3 0.02 0.01 0.05 -0.04 3.93 3.97 4rntA1 GLY 65 H 0.09 0.40 -0.21 -0.55 8.43 8.17 4rntA1 GLY 65 HA2 0.09 -0.00 0.26 -0.51 4.01 3.84 4rntA1 GLY 65 HA3 0.06 0.17 0.55 -0.51 4.01 4.28 4rntA1 ASP 66 H 0.05 -0.11 -0.23 -0.55 8.40 7.55 4rntA1 ASP 66 HA 0.04 0.15 0.64 -0.75 4.63 4.71 4rntA1 ASP 66 HB2 0.03 -0.14 -0.05 -0.04 2.71 2.51 4rntA1 ASP 66 HB3 0.03 0.12 -0.13 -0.04 2.70 2.68 4rntA1 VAL 67 H 0.07 0.16 0.09 -0.55 8.24 8.01 4rntA1 VAL 67 HA 0.16 0.06 0.57 -0.75 4.13 4.17 4rntA1 VAL 67 HB 0.12 -0.01 0.11 -0.04 2.12 2.29 4rntA1 VAL 67 HG13 0.28 0.04 -0.09 -0.04 0.97 1.16 4rntA1 VAL 67 HG23 0.10 0.00 -0.08 -0.04 0.95 0.93 4rntA1 TYR 68 H 0.10 0.15 0.09 -0.55 8.29 8.07 4rntA1 TYR 68 HA -0.13 -0.02 0.25 -0.75 4.56 3.90 4rntA1 TYR 68 HB2 -0.56 0.02 0.00 -0.04 3.06 2.48 4rntA1 TYR 68 HB3 -1.25 0.07 0.08 -0.04 2.98 1.84 4rntA1 TYR 68 HD2 -0.57 0.07 -0.15 -0.04 7.15 6.45 4rntA1 TYR 68 HE2 -0.05 0.12 -0.50 -0.04 6.85 6.38 4rntA1 SER 69 H -0.48 0.14 0.13 -0.55 8.46 7.71 4rntA1 SER 69 HA -0.07 0.18 0.67 -0.75 4.49 4.52 4rntA1 SER 69 HB2 -0.05 -0.02 0.18 -0.04 3.95 4.01 4rntA1 SER 69 HB3 -0.02 0.10 -0.06 -0.04 3.93 3.91 4rntA1 GLY 70 H -1.69 0.09 -0.05 -0.55 8.43 6.24 4rntA1 GLY 70 HA2 -0.25 -0.04 0.22 -0.51 4.01 3.43 4rntA1 GLY 70 HA3 -0.17 0.16 0.75 -0.51 4.01 4.24 4rntA1 GLY 71 H 0.04 -0.01 0.17 -0.55 8.43 8.08 4rntA1 GLY 71 HA2 0.04 0.00 0.29 -0.51 4.01 3.84 4rntA1 GLY 71 HA3 -0.00 0.17 0.64 -0.51 4.01 4.31 4rntA1 SER 72 H 0.05 0.11 0.12 -0.55 8.46 8.20 4rntA1 SER 72 HA 0.07 0.11 0.54 -0.75 4.49 4.47 4rntA1 SER 72 HB2 0.04 0.03 0.15 -0.04 3.95 4.13 4rntA1 SER 72 HB3 0.04 0.02 0.17 -0.04 3.93 4.12 4rntA1 PRO 73 HA -0.43 0.08 0.47 -0.51 4.44 4.05 4rntA1 PRO 73 HB2 -0.25 0.17 -0.04 -0.04 2.28 2.12 4rntA1 PRO 73 HB3 -0.55 -0.00 0.09 -0.04 2.02 1.52 4rntA1 PRO 73 HG2 0.02 0.05 0.09 -0.04 2.03 2.16 4rntA1 PRO 73 HG3 0.10 0.01 0.08 -0.04 2.03 2.19 4rntA1 PRO 73 HD2 0.04 0.01 0.24 -0.04 3.68 3.94 4rntA1 PRO 73 HD3 0.11 0.23 0.29 -0.04 3.65 4.24 4rntA1 GLY 74 H -0.03 -0.00 -0.13 -0.55 8.43 7.72 4rntA1 GLY 74 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.78 4rntA1 GLY 74 HA3 -0.06 0.18 0.67 -0.51 4.01 4.30 4rntA1 ALA 75 H 0.01 0.07 0.19 -0.55 8.40 8.12 4rntA1 ALA 75 HA 0.05 0.31 0.90 -0.75 4.34 4.85 4rntA1 ALA 75 HB3 0.05 -0.04 0.11 -0.04 1.41 1.48 4rntA1 ASP 76 H 0.00 0.10 0.11 -0.55 8.40 8.06 4rntA1 ASP 76 HA 0.03 0.22 1.01 -0.75 4.63 5.14 4rntA1 ASP 76 HB2 0.01 0.12 0.23 -0.04 2.71 3.03 4rntA1 ASP 76 HB3 -0.01 0.06 0.02 -0.04 2.70 2.73 4rntA1 ARG 77 H -0.15 0.88 0.46 -0.55 8.46 9.10 4rntA1 ARG 77 HA -0.24 0.22 0.95 -0.75 4.34 4.51 4rntA1 ARG 77 HB2 -0.38 -0.09 -0.12 -0.04 1.90 1.27 4rntA1 ARG 77 HB3 -0.25 0.05 -0.06 -0.04 1.80 1.50 4rntA1 ARG 77 HG2 -0.09 -0.01 -0.43 -0.04 1.67 1.10 4rntA1 ARG 77 HG3 -0.31 -0.03 -0.22 -0.04 1.67 1.07 4rntA1 ARG 77 HD2 -0.21 -0.04 -0.32 -0.04 3.22 2.60 4rntA1 ARG 77 HD3 -0.33 0.09 -0.31 -0.04 3.22 2.62 4rntA1 VAL 78 H -0.09 0.69 0.37 -0.55 8.24 8.66 4rntA1 VAL 78 HA -0.19 0.08 0.76 -0.75 4.13 4.01 4rntA1 VAL 78 HB 0.05 0.13 0.03 -0.04 2.12 2.30 4rntA1 VAL 78 HG13 0.20 -0.00 -0.20 -0.04 0.97 0.92 4rntA1 VAL 78 HG23 -0.20 -0.01 -0.04 -0.04 0.95 0.66 4rntA1 VAL 79 H -0.21 0.32 0.30 -0.55 8.24 8.10 4rntA1 VAL 79 HA -0.26 0.46 1.14 -0.75 4.13 4.72 4rntA1 VAL 79 HB -0.62 -0.12 0.13 -0.04 2.12 1.47 4rntA1 VAL 79 HG13 -0.30 0.03 -0.06 -0.04 0.97 0.60 4rntA1 VAL 79 HG23 -0.59 -0.01 -0.20 -0.04 0.95 0.11 4rntA1 PHE 80 H -0.45 0.59 0.40 -0.55 8.34 8.32 4rntA1 PHE 80 HA -0.05 0.17 0.85 -0.75 4.62 4.84 4rntA1 PHE 80 HB2 -0.04 0.02 -0.03 -0.04 3.15 3.06 4rntA1 PHE 80 HB3 -0.05 -0.06 -0.18 -0.04 3.06 2.73 4rntA1 PHE 80 HD2 0.08 0.10 -0.27 -0.04 7.28 7.15 4rntA1 PHE 80 HE2 -0.10 0.01 -0.19 -0.04 7.38 7.06 4rntA1 PHE 80 HZ -0.06 0.12 -0.32 -0.04 7.32 7.01 4rntA1 ASN 81 H 0.21 0.32 0.18 -0.55 8.53 8.69 4rntA1 ASN 81 HA 0.18 0.32 1.00 -0.75 4.76 5.51 4rntA1 ASN 81 HB2 0.06 -0.01 0.18 -0.04 2.88 3.06 4rntA1 ASN 81 HB3 0.14 0.14 0.03 -0.04 2.79 3.06 4rntA1 ASN 81 HD21 0.06 -0.07 -0.03 -0.04 7.03 6.95 4rntA1 ASN 81 HD22 0.09 0.39 -0.02 -0.04 7.74 8.16 4rntA1 GLU 82 H 0.16 0.30 0.13 -0.55 8.60 8.64 4rntA1 GLU 82 HA 0.35 0.15 0.43 -0.75 4.29 4.45 4rntA1 GLU 82 HB2 0.17 0.08 0.13 -0.04 2.09 2.42 4rntA1 GLU 82 HB3 0.16 0.02 0.01 -0.04 1.99 2.14 4rntA1 GLU 82 HG2 0.31 0.02 0.05 -0.04 2.34 2.67 4rntA1 GLU 82 HG3 0.25 0.01 -0.09 -0.04 2.34 2.47 4rntA1 ASN 83 H 0.10 0.05 -0.20 -0.55 8.53 7.92 4rntA1 ASN 83 HA 0.04 0.18 0.54 -0.75 4.76 4.77 4rntA1 ASN 83 HB2 0.00 -0.05 -0.12 -0.04 2.88 2.67 4rntA1 ASN 83 HB3 -0.00 0.05 0.08 -0.04 2.79 2.88 4rntA1 ASN 83 HD21 0.03 0.04 -0.02 -0.04 7.03 7.05 4rntA1 ASN 83 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.67 4rntA1 ASN 84 H -0.00 0.27 -0.50 -0.55 8.53 7.76 4rntA1 ASN 84 HA -0.32 0.08 0.16 -0.75 4.76 3.93 4rntA1 ASN 84 HB2 -1.54 0.03 -0.32 -0.04 2.88 1.01 4rntA1 ASN 84 HB3 -0.49 0.15 0.17 -0.04 2.79 2.58 4rntA1 ASN 84 HD21 -0.40 -0.04 -0.03 -0.04 7.03 6.51 4rntA1 ASN 84 HD22 -0.61 0.05 -0.05 -0.04 7.74 7.08 4rntA1 GLN 85 H 0.02 -0.09 -0.17 -0.55 8.47 7.68 4rntA1 GLN 85 HA -0.05 0.24 0.76 -0.75 4.36 4.55 4rntA1 GLN 85 HB2 0.03 -0.10 -0.01 -0.04 2.15 2.02 4rntA1 GLN 85 HB3 0.00 0.08 -0.02 -0.04 2.02 2.03 4rntA1 GLN 85 HG2 -0.03 0.08 -0.11 -0.04 2.40 2.31 4rntA1 GLN 85 HG3 -0.02 0.00 -0.37 -0.04 2.39 1.96 4rntA1 GLN 85 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 4rntA1 GLN 85 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.64 4rntA1 LEU 86 H -0.04 0.15 0.10 -0.55 8.37 8.03 4rntA1 LEU 86 HA -0.03 0.14 0.61 -0.75 4.35 4.32 4rntA1 LEU 86 HB2 -0.05 0.03 0.08 -0.04 1.64 1.64 4rntA1 LEU 86 HB3 -0.04 0.00 0.12 -0.04 1.64 1.68 4rntA1 LEU 86 HG -0.11 -0.00 -0.32 -0.04 1.64 1.17 4rntA1 LEU 86 HD13 -0.16 0.04 -0.02 -0.04 0.93 0.74 4rntA1 LEU 86 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 4rntA1 ALA 87 H -0.21 0.66 0.28 -0.55 8.40 8.58 4rntA1 ALA 87 HA -0.27 0.09 0.66 -0.75 4.34 4.06 4rntA1 ALA 87 HB3 -0.92 -0.01 -0.08 -0.04 1.41 0.36 4rntA1 GLY 88 H -0.45 0.25 0.21 -0.55 8.43 7.90 4rntA1 GLY 88 HA2 -0.17 0.06 0.23 -0.51 4.01 3.63 4rntA1 GLY 88 HA3 -0.23 0.12 0.47 -0.51 4.01 3.87 4rntA1 VAL 89 H -0.13 0.24 0.14 -0.55 8.24 7.94 4rntA1 VAL 89 HA -0.28 0.26 0.98 -0.75 4.13 4.34 4rntA1 VAL 89 HB -0.33 -0.01 0.08 -0.04 2.12 1.81 4rntA1 VAL 89 HG13 -0.27 0.04 -0.04 -0.04 0.97 0.66 4rntA1 VAL 89 HG23 -0.85 -0.00 -0.13 -0.04 0.95 -0.07 4rntA1 ILE 90 H -0.26 0.45 0.24 -0.55 8.25 8.13 4rntA1 ILE 90 HA -0.12 0.14 0.99 -0.75 4.18 4.45 4rntA1 ILE 90 HB -0.19 0.03 -0.04 -0.04 1.89 1.65 4rntA1 ILE 90 HG12 -0.46 0.03 -0.15 -0.04 1.49 0.87 4rntA1 ILE 90 HG13 -0.56 -0.02 -0.17 -0.04 1.21 0.42 4rntA1 ILE 90 HG23 -0.47 -0.03 -0.35 -0.04 0.93 0.03 4rntA1 ILE 90 HD13 -0.95 -0.00 -0.17 -0.04 0.88 -0.28 4rntA1 THR 91 H 0.14 0.68 0.33 -0.55 8.28 8.88 4rntA1 THR 91 HA 0.21 0.27 0.85 -0.75 4.39 4.97 4rntA1 THR 91 HB 0.09 -0.02 -0.23 -0.04 4.32 4.11 4rntA1 THR 91 HG23 0.09 0.04 -0.17 -0.04 1.22 1.13 4rntA1 ALA 92 H 0.22 0.71 0.30 -0.55 8.40 9.07 4rntA1 ALA 92 HA -0.11 0.31 0.68 -0.75 4.34 4.46 4rntA1 ALA 92 HB3 -0.11 -0.01 0.15 -0.04 1.41 1.41 4rntA1 THR 93 H 0.09 -0.02 -0.21 -0.55 8.28 7.59 4rntA1 THR 93 HA 0.03 0.03 0.36 -0.75 4.39 4.05 4rntA1 THR 93 HB 0.06 -0.01 -0.04 -0.04 4.32 4.28 4rntA1 THR 93 HG23 0.03 0.00 -0.09 -0.04 1.22 1.12 4rntA1 GLY 94 H 0.02 0.14 0.23 -0.55 8.43 8.28 4rntA1 GLY 94 HA2 0.02 -0.03 0.31 -0.51 4.01 3.81 4rntA1 GLY 94 HA3 0.04 0.09 0.66 -0.51 4.01 4.29 4rntA1 ALA 95 H 0.02 0.39 -0.08 -0.55 8.40 8.18 4rntA1 ALA 95 HA 0.04 0.19 0.73 -0.75 4.34 4.55 4rntA1 ALA 95 HB3 0.03 0.02 -0.44 -0.04 1.41 0.98 4rntA1 SER 96 H 0.01 0.14 0.03 -0.55 8.46 8.10 4rntA1 SER 96 HA -0.01 0.16 0.74 -0.75 4.49 4.63 4rntA1 SER 96 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 4rntA1 SER 96 HB3 -0.00 0.04 0.07 -0.04 3.93 4.00 4rntA1 GLY 97 H -0.03 0.33 0.17 -0.55 8.43 8.36 4rntA1 GLY 97 HA2 -0.04 0.03 0.34 -0.51 4.01 3.84 4rntA1 GLY 97 HA3 -0.04 0.10 0.84 -0.51 4.01 4.40 4rntA1 ASN 98 H -0.06 0.17 0.13 -0.55 8.53 8.22 4rntA1 ASN 98 HA -0.14 0.14 0.53 -0.75 4.76 4.53 4rntA1 ASN 98 HB2 -0.07 0.03 0.09 -0.04 2.88 2.89 4rntA1 ASN 98 HB3 -0.06 -0.02 0.09 -0.04 2.79 2.76 4rntA1 ASN 98 HD21 0.10 -0.06 -0.05 -0.04 7.03 6.98 4rntA1 ASN 98 HD22 0.03 -0.00 -0.31 -0.04 7.74 7.42 4rntA1 ASN 99 H -0.05 0.07 -0.57 -0.55 8.53 7.43 4rntA1 ASN 99 HA 0.06 -0.06 0.41 -0.75 4.76 4.42 4rntA1 ASN 99 HB2 -0.02 0.04 -0.03 -0.04 2.88 2.83 4rntA1 ASN 99 HB3 0.01 -0.11 -0.06 -0.04 2.79 2.60 4rntA1 ASN 99 HD21 -0.03 0.09 0.01 -0.04 7.03 7.06 4rntA1 ASN 99 HD22 -0.00 -0.07 -0.10 -0.04 7.74 7.52 4rntA1 PHE 100 H 0.29 0.20 0.25 -0.55 8.34 8.53 4rntA1 PHE 100 HA 0.15 0.25 0.70 -0.75 4.62 4.96 4rntA1 PHE 100 HB2 0.43 -0.16 -0.06 -0.04 3.15 3.32 4rntA1 PHE 100 HB3 0.17 0.00 0.03 -0.04 3.06 3.23 4rntA1 PHE 100 HD2 0.23 -0.16 -0.40 -0.04 7.28 6.91 4rntA1 PHE 100 HE2 0.17 0.01 -0.12 -0.04 7.38 7.40 4rntA1 PHE 100 HZ 0.16 0.01 -0.12 -0.04 7.32 7.32 4rntA1 VAL 101 H 0.34 0.70 0.26 -0.55 8.24 9.00 4rntA1 VAL 101 HA 0.33 0.13 0.75 -0.75 4.13 4.59 4rntA1 VAL 101 HB 0.14 -0.04 0.13 -0.04 2.12 2.30 4rntA1 VAL 101 HG13 0.11 0.01 -0.28 -0.04 0.97 0.77 4rntA1 VAL 101 HG23 0.09 0.06 -0.20 -0.04 0.95 0.85 4rntA1 GLU 102 H 0.07 0.14 0.12 -0.55 8.60 8.38 4rntA1 GLU 102 HA -0.28 0.03 0.70 -0.75 4.29 3.98 4rntA1 GLU 102 HB2 -0.29 -0.10 0.12 -0.04 2.09 1.78 4rntA1 GLU 102 HB3 -0.05 0.05 0.05 -0.04 1.99 2.00 4rntA1 GLU 102 HG2 -0.05 0.04 0.02 -0.04 2.34 2.31 4rntA1 GLU 102 HG3 -0.11 0.06 0.08 -0.04 2.34 2.32 4rntA1 CYS 103 H -0.05 0.79 0.46 -0.55 8.50 9.15 4rntA1 CYS 103 HA 0.05 0.09 0.53 -0.75 4.58 4.50 4rntA1 CYS 103 HB2 0.14 -0.05 -0.06 -0.04 2.97 2.96 4rntA1 CYS 103 HB3 0.14 -0.05 -0.36 -0.04 2.97 2.66 4rntA1 THR 104 H 0.06 0.43 0.23 -0.55 8.28 8.46 4rntA1 THR 104 HA 0.03 0.19 0.55 -0.75 4.39 4.40 4rntA1 THR 104 HB 0.03 -0.04 0.20 -0.04 4.32 4.46 4rntA1 THR 104 HG23 0.00 0.01 0.06 -0.04 1.22 1.25