============================================================================= 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 7.172 6.250 12.126 -99.200 -91.000 TYR 11 0.840 14.386 3.095 11.307 -99.200 -91.000 TYR 24 0.840 14.362 22.000 17.004 -99.200 -91.000 HIS 27 0.900 17.091 24.277 12.767 -99.200 -91.000 TYR 38 0.840 22.233 14.372 5.932 -99.200 -91.000 HIS 40 0.900 20.893 18.258 3.940 -99.200 -91.000 TYR 42 0.840 11.550 16.706 2.559 -99.200 -91.000 TYR 45 0.840 11.857 17.000 -4.813 -99.200 -91.000 PHE 48 1.000 7.102 12.097 0.413 -99.200 -91.000 PHE 50 1.000 6.270 15.498 5.221 -99.200 -91.000 TYR 56 0.840 7.825 20.405 5.962 -99.200 -91.000 TYR 57 0.840 15.233 23.121 9.183 -99.200 -91.000 TRP 59 1.040 19.200 13.536 12.758 -99.200 -91.000 TRP6 59 1.020 21.419 14.337 12.834 -99.200 -91.000 TYR 68 0.840 25.038 10.948 10.010 -99.200 -91.000 PHE 80 1.000 14.678 18.301 12.691 -99.200 -91.000 HIS 92 0.900 17.458 9.669 -0.494 -99.200 -91.000 PHE 100 1.000 14.256 12.074 0.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8rntA1 ALA 1 HA -0.02 -0.06 0.13 -0.75 4.34 3.64 8rntA1 ALA 1 HB3 -0.02 -0.00 0.00 -0.04 1.41 1.35 8rntA1 CYS 2 H -0.02 0.12 0.04 -0.55 8.50 8.10 8rntA1 CYS 2 HA 0.00 0.11 0.77 -0.75 4.58 4.71 8rntA1 CYS 2 HB2 -0.02 -0.01 -0.07 -0.04 2.97 2.83 8rntA1 CYS 2 HB3 0.00 0.07 -0.03 -0.04 2.97 2.97 8rntA1 ASP 3 H 0.03 0.32 0.31 -0.55 8.40 8.51 8rntA1 ASP 3 HA -0.16 0.15 0.64 -0.75 4.63 4.51 8rntA1 ASP 3 HB2 0.07 -0.02 0.07 -0.04 2.71 2.79 8rntA1 ASP 3 HB3 -0.31 0.03 0.03 -0.04 2.70 2.41 8rntA1 TYR 4 H 0.14 0.44 0.13 -0.55 8.29 8.45 8rntA1 TYR 4 HA 0.02 0.21 0.67 -0.75 4.56 4.71 8rntA1 TYR 4 HB2 0.18 -0.07 -0.10 -0.04 3.06 3.03 8rntA1 TYR 4 HB3 0.07 -0.01 -0.16 -0.04 2.98 2.83 8rntA1 TYR 4 HD2 0.02 -0.01 -0.22 -0.04 7.15 6.91 8rntA1 TYR 4 HE2 -0.01 -0.02 -0.10 -0.04 6.85 6.68 8rntA1 THR 5 H 0.11 0.04 0.02 -0.55 8.28 7.91 8rntA1 THR 5 HA 0.02 0.39 1.01 -0.75 4.39 5.06 8rntA1 THR 5 HB 0.02 -0.12 0.12 -0.04 4.32 4.30 8rntA1 THR 5 HG23 -0.01 0.04 -0.20 -0.04 1.22 1.00 8rntA1 CYS 6 H 0.02 0.69 0.03 -0.55 8.50 8.69 8rntA1 CYS 6 HA 0.06 0.15 0.71 -0.75 4.58 4.73 8rntA1 CYS 6 HB2 0.18 -0.02 0.11 -0.04 2.97 3.20 8rntA1 CYS 6 HB3 0.10 -0.01 -0.03 -0.04 2.97 2.99 8rntA1 GLY 7 H 0.02 0.25 -0.03 -0.55 8.43 8.13 8rntA1 GLY 7 HA2 0.01 0.10 0.27 -0.51 4.01 3.88 8rntA1 GLY 7 HA3 0.02 -0.01 0.45 -0.51 4.01 3.95 8rntA1 SER 8 H -0.01 0.11 0.20 -0.55 8.46 8.22 8rntA1 SER 8 HA -0.03 0.24 0.82 -0.75 4.49 4.76 8rntA1 SER 8 HB2 -0.03 0.02 0.15 -0.04 3.95 4.05 8rntA1 SER 8 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.89 8rntA1 ASN 9 H -0.04 0.57 -0.14 -0.55 8.53 8.37 8rntA1 ASN 9 HA -0.17 0.17 0.77 -0.75 4.76 4.78 8rntA1 ASN 9 HB2 -0.07 0.05 0.15 -0.04 2.88 2.96 8rntA1 ASN 9 HB3 -0.46 0.04 -0.04 -0.04 2.79 2.29 8rntA1 ASN 9 HD21 0.03 -0.05 0.06 -0.04 7.03 7.03 8rntA1 ASN 9 HD22 0.09 0.00 0.05 -0.04 7.74 7.85 8rntA1 CYS 10 H -0.32 0.23 0.19 -0.55 8.50 8.06 8rntA1 CYS 10 HA -0.17 0.22 0.93 -0.75 4.58 4.80 8rntA1 CYS 10 HB2 -0.11 0.04 -0.02 -0.04 2.97 2.84 8rntA1 CYS 10 HB3 -0.14 -0.00 0.15 -0.04 2.97 2.94 8rntA1 TYR 11 H 0.03 0.70 0.35 -0.55 8.29 8.83 8rntA1 TYR 11 HA 0.04 0.24 1.08 -0.75 4.56 5.17 8rntA1 TYR 11 HB2 0.14 -0.04 -0.05 -0.04 3.06 3.06 8rntA1 TYR 11 HB3 0.06 0.02 -0.07 -0.04 2.98 2.95 8rntA1 TYR 11 HD2 0.02 -0.00 -0.17 -0.04 7.15 6.95 8rntA1 TYR 11 HE2 -0.02 0.08 -0.33 -0.04 6.85 6.54 8rntA1 SER 12 H 0.19 0.16 0.22 -0.55 8.46 8.47 8rntA1 SER 12 HA 0.11 0.15 0.88 -0.75 4.49 4.87 8rntA1 SER 12 HB2 0.06 0.01 0.18 -0.04 3.95 4.16 8rntA1 SER 12 HB3 0.06 0.21 0.12 -0.04 3.93 4.29 8rntA1 SER 13 H 0.09 0.27 0.18 -0.55 8.46 8.45 8rntA1 SER 13 HA 0.20 0.10 0.37 -0.75 4.49 4.42 8rntA1 SER 13 HB2 0.05 0.02 0.14 -0.04 3.95 4.12 8rntA1 SER 13 HB3 0.06 0.06 0.04 -0.04 3.93 4.05 8rntA1 SER 14 H 0.06 0.10 -0.18 -0.55 8.46 7.90 8rntA1 SER 14 HA 0.03 0.11 0.36 -0.75 4.49 4.23 8rntA1 SER 14 HB2 0.03 0.08 0.03 -0.04 3.95 4.04 8rntA1 SER 14 HB3 0.03 0.04 0.07 -0.04 3.93 4.03 8rntA1 ASP 15 H 0.08 0.07 -0.18 -0.55 8.40 7.83 8rntA1 ASP 15 HA 0.06 0.11 0.42 -0.75 4.63 4.46 8rntA1 ASP 15 HB2 0.16 0.15 0.18 -0.04 2.71 3.15 8rntA1 ASP 15 HB3 0.10 0.04 0.02 -0.04 2.70 2.82 8rntA1 VAL 16 H 0.04 0.35 -0.24 -0.55 8.24 7.84 8rntA1 VAL 16 HA -0.12 0.03 0.37 -0.75 4.13 3.65 8rntA1 VAL 16 HB 0.01 0.10 0.12 -0.04 2.12 2.31 8rntA1 VAL 16 HG13 -0.18 0.00 -0.14 -0.04 0.97 0.61 8rntA1 VAL 16 HG23 -0.35 0.01 -0.13 -0.04 0.95 0.44 8rntA1 SER 17 H 0.01 0.60 -0.01 -0.55 8.46 8.52 8rntA1 SER 17 HA -0.03 0.03 0.41 -0.75 4.49 4.14 8rntA1 SER 17 HB2 0.01 0.05 0.12 -0.04 3.95 4.09 8rntA1 SER 17 HB3 -0.01 -0.00 -0.02 -0.04 3.93 3.86 8rntA1 THR 18 H 0.01 0.50 -0.17 -0.55 8.28 8.08 8rntA1 THR 18 HA 0.01 0.02 0.39 -0.75 4.39 4.05 8rntA1 THR 18 HB 0.04 0.06 0.09 -0.04 4.32 4.47 8rntA1 THR 18 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.13 8rntA1 ALA 19 H 0.04 0.48 -0.10 -0.55 8.40 8.27 8rntA1 ALA 19 HA 0.29 0.01 0.50 -0.75 4.34 4.38 8rntA1 ALA 19 HB3 0.15 0.02 0.10 -0.04 1.41 1.64 8rntA1 GLN 20 H 0.02 0.70 -0.09 -0.55 8.47 8.55 8rntA1 GLN 20 HA -0.06 -0.01 0.33 -0.75 4.36 3.87 8rntA1 GLN 20 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.12 8rntA1 GLN 20 HB3 -0.08 0.09 0.09 -0.04 2.02 2.09 8rntA1 GLN 20 HG2 -0.28 0.02 -0.26 -0.04 2.40 1.84 8rntA1 GLN 20 HG3 -0.17 -0.05 -0.11 -0.04 2.39 2.02 8rntA1 GLN 20 HE21 -0.09 -0.06 -0.22 -0.04 6.97 6.57 8rntA1 GLN 20 HE22 -0.19 0.01 -0.34 -0.04 7.69 7.13 8rntA1 ALA 21 H -0.08 0.54 -0.26 -0.55 8.40 8.05 8rntA1 ALA 21 HA -0.15 0.01 0.44 -0.75 4.34 3.88 8rntA1 ALA 21 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 8rntA1 ALA 22 H -0.10 0.45 -0.16 -0.55 8.40 8.05 8rntA1 ALA 22 HA -0.16 0.02 0.54 -0.75 4.34 3.99 8rntA1 ALA 22 HB3 0.05 0.03 0.11 -0.04 1.41 1.55 8rntA1 GLY 23 H -0.76 0.53 -0.08 -0.55 8.43 7.58 8rntA1 GLY 23 HA2 -1.76 0.07 0.44 -0.51 4.01 2.25 8rntA1 GLY 23 HA3 -1.22 0.02 0.24 -0.51 4.01 2.54 8rntA1 TYR 24 H -0.57 0.73 -0.10 -0.55 8.29 7.79 8rntA1 TYR 24 HA -0.56 0.01 0.38 -0.75 4.56 3.64 8rntA1 TYR 24 HB2 -0.84 0.03 0.07 -0.04 3.06 2.27 8rntA1 TYR 24 HB3 -0.38 0.04 0.05 -0.04 2.98 2.65 8rntA1 TYR 24 HD2 -0.36 -0.00 -0.12 -0.04 7.15 6.62 8rntA1 TYR 24 HE2 0.01 0.04 -0.04 -0.04 6.85 6.83 8rntA1 LYS 25 H -0.23 0.53 -0.23 -0.55 8.42 7.94 8rntA1 LYS 25 HA -0.13 -0.00 0.45 -0.75 4.32 3.88 8rntA1 LYS 25 HB2 -0.09 0.02 0.14 -0.04 1.87 1.89 8rntA1 LYS 25 HB3 -0.16 0.15 0.15 -0.04 1.79 1.89 8rntA1 LYS 25 HG2 -0.07 -0.04 -0.01 -0.04 1.46 1.30 8rntA1 LYS 25 HG3 -0.09 0.01 -0.17 -0.04 1.46 1.18 8rntA1 LYS 25 HD2 -0.09 -0.03 0.09 -0.04 1.69 1.62 8rntA1 LYS 25 HD3 -0.06 -0.00 0.05 -0.04 1.68 1.63 8rntA1 LYS 25 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 8rntA1 LYS 25 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.89 8rntA1 LEU 26 H -0.31 0.44 -0.17 -0.55 8.37 7.78 8rntA1 LEU 26 HA -0.12 -0.04 0.51 -0.75 4.35 3.95 8rntA1 LEU 26 HB2 -0.36 0.08 0.20 -0.04 1.64 1.52 8rntA1 LEU 26 HB3 -0.08 0.23 0.00 -0.04 1.64 1.75 8rntA1 LEU 26 HG -0.00 -0.05 -0.18 -0.04 1.64 1.37 8rntA1 LEU 26 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.76 8rntA1 LEU 26 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.75 8rntA1 HIS 27 H -0.21 0.43 -0.20 -0.55 8.41 7.88 8rntA1 HIS 27 HA -0.22 0.05 0.41 -0.75 4.63 4.12 8rntA1 HIS 27 HB2 -0.24 -0.01 0.05 -0.04 3.26 3.02 8rntA1 HIS 27 HB3 -0.73 0.15 0.17 -0.04 3.20 2.74 8rntA1 HIS 27 HD2 -0.68 0.03 -0.10 -0.04 6.97 6.18 8rntA1 HIS 27 HE1 -0.28 -0.05 -0.07 -0.04 7.75 7.31 8rntA1 GLU 28 H -0.44 0.60 -0.04 -0.55 8.60 8.17 8rntA1 GLU 28 HA -0.37 -0.00 0.45 -0.75 4.29 3.62 8rntA1 GLU 28 HB2 -0.17 0.13 0.15 -0.04 2.09 2.15 8rntA1 GLU 28 HB3 -0.12 -0.07 0.02 -0.04 1.99 1.78 8rntA1 GLU 28 HG2 -0.09 -0.04 0.05 -0.04 2.34 2.22 8rntA1 GLU 28 HG3 -0.48 0.16 0.07 -0.04 2.34 2.06 8rntA1 ASP 29 H -0.18 0.43 -0.32 -0.55 8.40 7.78 8rntA1 ASP 29 HA -0.10 0.05 0.54 -0.75 4.63 4.37 8rntA1 ASP 29 HB2 -0.09 0.09 0.11 -0.04 2.71 2.78 8rntA1 ASP 29 HB3 -0.06 -0.08 0.09 -0.04 2.70 2.61 8rntA1 GLY 30 H -0.19 0.34 -0.45 -0.55 8.43 7.58 8rntA1 GLY 30 HA2 -0.11 0.03 0.29 -0.51 4.01 3.70 8rntA1 GLY 30 HA3 -0.08 -0.04 0.35 -0.51 4.01 3.73 8rntA1 GLU 31 H -0.06 0.57 -0.01 -0.55 8.60 8.56 8rntA1 GLU 31 HA 0.02 0.11 0.91 -0.75 4.29 4.58 8rntA1 GLU 31 HB2 -0.02 0.07 -0.19 -0.04 2.09 1.91 8rntA1 GLU 31 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.91 8rntA1 GLU 31 HG2 0.01 -0.07 -0.05 -0.04 2.34 2.19 8rntA1 GLU 31 HG3 0.05 0.04 -0.15 -0.04 2.34 2.24 8rntA1 THR 32 H 0.07 0.17 0.18 -0.55 8.28 8.15 8rntA1 THR 32 HA 0.19 0.39 0.76 -0.75 4.39 4.97 8rntA1 THR 32 HB 0.19 -0.16 -0.25 -0.04 4.32 4.06 8rntA1 THR 32 HG23 0.14 0.05 -0.39 -0.04 1.22 0.97 8rntA1 VAL 33 H 0.38 0.66 0.35 -0.55 8.24 9.07 8rntA1 VAL 33 HA 0.15 0.18 0.87 -0.75 4.13 4.58 8rntA1 VAL 33 HB 0.07 -0.04 -0.12 -0.04 2.12 1.99 8rntA1 VAL 33 HG13 0.14 0.02 -0.15 -0.04 0.97 0.93 8rntA1 VAL 33 HG23 0.45 0.03 -0.19 -0.04 0.95 1.19 8rntA1 GLY 34 H 0.11 0.17 0.13 -0.55 8.43 8.29 8rntA1 GLY 34 HA2 0.17 -0.09 0.47 -0.51 4.01 4.06 8rntA1 GLY 34 HA3 0.40 0.19 0.66 -0.51 4.01 4.75 8rntA1 SER 35 H 0.17 0.15 0.18 -0.55 8.46 8.42 8rntA1 SER 35 HA 0.08 0.12 0.39 -0.75 4.49 4.33 8rntA1 SER 35 HB2 0.11 -0.02 0.12 -0.04 3.95 4.11 8rntA1 SER 35 HB3 0.07 0.07 -0.00 -0.04 3.93 4.02 8rntA1 ASN 36 H 0.17 -0.00 -0.21 -0.55 8.53 7.94 8rntA1 ASN 36 HA 0.01 0.20 0.68 -0.75 4.76 4.90 8rntA1 ASN 36 HB2 0.17 -0.05 0.02 -0.04 2.88 2.98 8rntA1 ASN 36 HB3 -0.03 0.06 0.10 -0.04 2.79 2.88 8rntA1 ASN 36 HD21 0.03 -0.03 -0.06 -0.04 7.03 6.93 8rntA1 ASN 36 HD22 0.00 0.06 0.00 -0.04 7.74 7.76 8rntA1 SER 37 H 0.10 0.31 -0.67 -0.55 8.46 7.65 8rntA1 SER 37 HA 0.15 0.03 0.16 -0.75 4.49 4.08 8rntA1 SER 37 HB2 0.06 0.07 -0.19 -0.04 3.95 3.85 8rntA1 SER 37 HB3 0.10 0.03 -0.02 -0.04 3.93 4.00 8rntA1 TYR 38 H 0.37 0.50 0.18 -0.55 8.29 8.79 8rntA1 TYR 38 HA 0.11 0.09 0.64 -0.75 4.56 4.65 8rntA1 TYR 38 HB2 0.20 -0.00 0.13 -0.04 3.06 3.34 8rntA1 TYR 38 HB3 0.26 0.00 0.09 -0.04 2.98 3.29 8rntA1 TYR 38 HD2 -0.12 0.07 -0.01 -0.04 7.15 7.05 8rntA1 TYR 38 HE2 -0.10 -0.07 -0.12 -0.04 6.85 6.52 8rntA1 PRO 39 HA 0.54 0.16 0.52 -0.51 4.44 5.14 8rntA1 PRO 39 HB2 0.21 -0.03 -0.09 -0.04 2.28 2.33 8rntA1 PRO 39 HB3 0.42 -0.06 -0.03 -0.04 2.02 2.31 8rntA1 PRO 39 HG2 0.14 0.03 0.01 -0.04 2.03 2.17 8rntA1 PRO 39 HG3 0.04 0.18 0.12 -0.04 2.03 2.33 8rntA1 PRO 39 HD2 0.18 0.31 0.34 -0.04 3.68 4.47 8rntA1 PRO 39 HD3 0.11 0.03 0.29 -0.04 3.65 4.03 8rntA1 HIS 40 H 0.07 0.36 0.36 -0.55 8.41 8.66 8rntA1 HIS 40 HA 0.21 0.14 0.69 -0.75 4.63 4.91 8rntA1 HIS 40 HB2 0.07 -0.15 0.20 -0.04 3.26 3.34 8rntA1 HIS 40 HB3 0.04 0.41 0.11 -0.04 3.20 3.72 8rntA1 HIS 40 HD2 0.14 0.20 -0.28 -0.04 6.97 6.98 8rntA1 HIS 40 HE1 -0.54 -0.06 -0.05 -0.04 7.75 7.05 8rntA1 LYS 41 H 0.26 0.13 0.17 -0.55 8.42 8.42 8rntA1 LYS 41 HA -0.14 0.20 0.56 -0.75 4.32 4.19 8rntA1 LYS 41 HB2 0.09 -0.01 0.20 -0.04 1.87 2.11 8rntA1 LYS 41 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.71 8rntA1 LYS 41 HG2 -0.04 0.03 0.07 -0.04 1.46 1.47 8rntA1 LYS 41 HG3 0.08 0.00 0.06 -0.04 1.46 1.56 8rntA1 LYS 41 HD2 -0.25 0.11 0.13 -0.04 1.69 1.64 8rntA1 LYS 41 HD3 -0.16 -0.03 0.04 -0.04 1.68 1.50 8rntA1 LYS 41 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 8rntA1 LYS 41 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.84 8rntA1 TYR 42 H -0.01 0.67 0.24 -0.55 8.29 8.64 8rntA1 TYR 42 HA 0.12 0.16 0.78 -0.75 4.56 4.87 8rntA1 TYR 42 HB2 -0.02 0.03 -0.20 -0.04 3.06 2.82 8rntA1 TYR 42 HB3 -0.03 -0.07 -0.32 -0.04 2.98 2.52 8rntA1 TYR 42 HD2 -0.01 0.01 -0.20 -0.04 7.15 6.91 8rntA1 TYR 42 HE2 -0.14 -0.01 -0.18 -0.04 6.85 6.48 8rntA1 ASN 43 H -0.33 0.25 0.10 -0.55 8.53 8.00 8rntA1 ASN 43 HA -0.11 0.11 0.77 -0.75 4.76 4.78 8rntA1 ASN 43 HB2 0.03 0.02 0.11 -0.04 2.88 3.00 8rntA1 ASN 43 HB3 0.01 0.01 -0.00 -0.04 2.79 2.77 8rntA1 ASN 43 HD21 -0.00 0.04 -0.10 -0.04 7.03 6.93 8rntA1 ASN 43 HD22 0.02 0.01 -0.05 -0.04 7.74 7.69 8rntA1 ASN 44 H -0.04 0.21 0.08 -0.55 8.53 8.24 8rntA1 ASN 44 HA -0.39 0.08 0.46 -0.75 4.76 4.15 8rntA1 ASN 44 HB2 0.24 0.04 0.03 -0.04 2.88 3.15 8rntA1 ASN 44 HB3 0.08 0.07 0.19 -0.04 2.79 3.09 8rntA1 ASN 44 HD21 -0.34 0.50 0.04 -0.04 7.03 7.19 8rntA1 ASN 44 HD22 0.03 0.02 0.05 -0.04 7.74 7.80 8rntA1 TYR 45 H -0.41 0.49 -0.11 -0.55 8.29 7.72 8rntA1 TYR 45 HA -0.10 0.12 0.26 -0.75 4.56 4.08 8rntA1 TYR 45 HB2 -0.07 0.04 0.08 -0.04 3.06 3.07 8rntA1 TYR 45 HB3 -0.07 -0.01 0.01 -0.04 2.98 2.87 8rntA1 TYR 45 HD2 -0.07 -0.01 -0.11 -0.04 7.15 6.92 8rntA1 TYR 45 HE2 0.02 0.00 -0.00 -0.04 6.85 6.83 8rntA1 GLU 46 H -0.69 0.05 -0.23 -0.55 8.60 7.18 8rntA1 GLU 46 HA -0.22 0.16 0.52 -0.75 4.29 4.00 8rntA1 GLU 46 HB2 -1.62 -0.10 -0.09 -0.04 2.09 0.24 8rntA1 GLU 46 HB3 -0.66 0.06 0.06 -0.04 1.99 1.42 8rntA1 GLU 46 HG2 -0.67 -0.09 0.04 -0.04 2.34 1.58 8rntA1 GLU 46 HG3 -0.34 0.02 0.01 -0.04 2.34 2.00 8rntA1 GLY 47 H -0.34 0.31 -0.36 -0.55 8.43 7.49 8rntA1 GLY 47 HA2 -0.18 0.08 0.26 -0.51 4.01 3.66 8rntA1 GLY 47 HA3 -0.16 0.09 0.37 -0.51 4.01 3.80 8rntA1 PHE 48 H -0.64 -0.07 -0.15 -0.55 8.34 6.93 8rntA1 PHE 48 HA -0.25 0.10 0.40 -0.75 4.62 4.11 8rntA1 PHE 48 HB2 -1.29 -0.04 -0.08 -0.04 3.15 1.70 8rntA1 PHE 48 HB3 -0.53 0.05 -0.09 -0.04 3.06 2.44 8rntA1 PHE 48 HD2 -0.17 0.03 -0.13 -0.04 7.28 6.97 8rntA1 PHE 48 HE2 -0.04 0.02 -0.12 -0.04 7.38 7.21 8rntA1 PHE 48 HZ 0.08 0.17 -0.48 -0.04 7.32 7.05 8rntA1 ASP 49 H -0.04 0.11 0.09 -0.55 8.40 8.01 8rntA1 ASP 49 HA -0.05 0.15 0.47 -0.75 4.63 4.44 8rntA1 ASP 49 HB2 -0.01 0.04 0.11 -0.04 2.71 2.81 8rntA1 ASP 49 HB3 0.01 -0.04 0.21 -0.04 2.70 2.84 8rntA1 PHE 50 H -0.08 0.38 0.16 -0.55 8.34 8.25 8rntA1 PHE 50 HA -0.00 0.15 0.72 -0.75 4.62 4.73 8rntA1 PHE 50 HB2 -0.00 0.06 0.08 -0.04 3.15 3.25 8rntA1 PHE 50 HB3 -0.03 -0.05 0.07 -0.04 3.06 3.01 8rntA1 PHE 50 HD2 -0.37 0.10 -0.14 -0.04 7.28 6.84 8rntA1 PHE 50 HE2 -0.26 -0.04 -0.20 -0.04 7.38 6.83 8rntA1 PHE 50 HZ -0.30 -0.03 -0.22 -0.04 7.32 6.73 8rntA1 SER 51 H 0.17 0.20 0.16 -0.55 8.46 8.44 8rntA1 SER 51 HA 0.11 0.14 0.55 -0.75 4.49 4.54 8rntA1 SER 51 HB2 0.06 -0.01 0.14 -0.04 3.95 4.09 8rntA1 SER 51 HB3 0.07 0.03 0.04 -0.04 3.93 4.03 8rntA1 VAL 52 H 0.20 0.11 -0.24 -0.55 8.24 7.76 8rntA1 VAL 52 HA 0.10 0.02 0.61 -0.75 4.13 4.10 8rntA1 VAL 52 HB 0.07 -0.01 -0.05 -0.04 2.12 2.09 8rntA1 VAL 52 HG13 0.13 0.01 -0.30 -0.04 0.97 0.77 8rntA1 VAL 52 HG23 0.05 0.01 -0.12 -0.04 0.95 0.84 8rntA1 SER 53 H 0.08 0.08 0.09 -0.55 8.46 8.16 8rntA1 SER 53 HA 0.11 0.15 0.60 -0.75 4.49 4.60 8rntA1 SER 53 HB2 -0.02 0.05 0.10 -0.04 3.95 4.04 8rntA1 SER 53 HB3 0.03 -0.01 0.07 -0.04 3.93 3.97 8rntA1 SER 54 H -0.22 0.06 0.12 -0.55 8.46 7.88 8rntA1 SER 54 HA -1.18 0.13 0.11 -0.75 4.49 2.79 8rntA1 SER 54 HB2 -0.54 -0.10 0.15 -0.04 3.95 3.42 8rntA1 SER 54 HB3 -0.73 0.02 0.07 -0.04 3.93 3.24 8rntA1 PRO 55 HA -0.32 0.03 0.41 -0.51 4.44 4.06 8rntA1 PRO 55 HB2 -0.12 0.03 -0.07 -0.04 2.28 2.09 8rntA1 PRO 55 HB3 -0.19 0.06 0.11 -0.04 2.02 1.96 8rntA1 PRO 55 HG2 0.08 0.06 0.11 -0.04 2.03 2.24 8rntA1 PRO 55 HG3 -0.03 0.04 0.11 -0.04 2.03 2.11 8rntA1 PRO 55 HD2 0.01 0.02 0.26 -0.04 3.68 3.93 8rntA1 PRO 55 HD3 -0.04 0.15 0.32 -0.04 3.65 4.04 8rntA1 TYR 56 H -0.28 0.23 0.27 -0.55 8.29 7.96 8rntA1 TYR 56 HA -0.14 0.30 0.94 -0.75 4.56 4.90 8rntA1 TYR 56 HB2 0.13 0.17 0.07 -0.04 3.06 3.38 8rntA1 TYR 56 HB3 -0.02 0.01 -0.06 -0.04 2.98 2.87 8rntA1 TYR 56 HD2 0.05 0.05 -0.15 -0.04 7.15 7.06 8rntA1 TYR 56 HE2 0.12 0.04 -0.24 -0.04 6.85 6.73 8rntA1 TYR 57 H -0.16 0.68 0.38 -0.55 8.29 8.64 8rntA1 TYR 57 HA -0.05 0.17 1.05 -0.75 4.56 4.98 8rntA1 TYR 57 HB2 -1.32 -0.04 -0.04 -0.04 3.06 1.62 8rntA1 TYR 57 HB3 -0.36 0.05 -0.09 -0.04 2.98 2.54 8rntA1 TYR 57 HD2 -0.09 0.02 -0.38 -0.04 7.15 6.66 8rntA1 TYR 57 HE2 0.01 -0.02 -0.18 -0.04 6.85 6.62 8rntA1 GLU 58 H 0.08 0.66 0.26 -0.55 8.60 9.06 8rntA1 GLU 58 HA -0.17 0.30 1.13 -0.75 4.29 4.79 8rntA1 GLU 58 HB2 -0.04 -0.02 -0.08 -0.04 2.09 1.91 8rntA1 GLU 58 HB3 -0.11 -0.07 -0.06 -0.04 1.99 1.71 8rntA1 GLU 58 HG2 0.27 0.08 -0.07 -0.04 2.34 2.57 8rntA1 GLU 58 HG3 0.06 -0.03 -0.02 -0.04 2.34 2.30 8rntA1 TRP 59 H 0.04 0.47 0.29 -0.55 7.97 8.22 8rntA1 TRP 59 HA -0.06 0.12 0.79 -0.75 4.62 4.72 8rntA1 TRP 59 HB2 0.24 0.02 -0.24 -0.04 3.23 3.20 8rntA1 TRP 59 HB3 0.13 -0.04 -0.00 -0.04 3.23 3.28 8rntA1 TRP 59 HD1 0.03 -0.17 -0.28 -0.04 7.22 6.76 8rntA1 TRP 59 HE1 0.03 -0.10 0.10 -0.04 10.20 10.19 8rntA1 TRP 59 HE3 0.19 -0.06 -0.06 -0.04 7.59 7.63 8rntA1 TRP 59 HZ2 0.11 -0.03 -0.03 -0.04 7.44 7.46 8rntA1 TRP 59 HZ3 0.27 0.17 -0.34 -0.04 7.13 7.19 8rntA1 TRP 59 HH2 0.18 0.08 -0.10 -0.04 7.19 7.30 8rntA1 PRO 60 HA -0.54 0.25 0.56 -0.51 4.44 4.21 8rntA1 PRO 60 HB2 -1.15 -0.11 0.03 -0.04 2.28 1.01 8rntA1 PRO 60 HB3 -0.81 0.31 0.12 -0.04 2.02 1.60 8rntA1 PRO 60 HG2 -2.20 -0.02 0.04 -0.04 2.03 -0.20 8rntA1 PRO 60 HG3 -1.60 0.08 0.01 -0.04 2.03 0.48 8rntA1 PRO 60 HD2 -2.08 0.10 0.17 -0.04 3.68 1.83 8rntA1 PRO 60 HD3 -1.07 0.15 0.22 -0.04 3.65 2.91 8rntA1 ILE 61 H -0.33 0.50 0.20 -0.55 8.25 8.07 8rntA1 ILE 61 HA -0.19 0.11 0.70 -0.75 4.18 4.05 8rntA1 ILE 61 HB -0.26 0.01 -0.08 -0.04 1.89 1.52 8rntA1 ILE 61 HG12 -0.65 0.02 -0.29 -0.04 1.49 0.53 8rntA1 ILE 61 HG13 -0.22 0.06 0.01 -0.04 1.21 1.02 8rntA1 ILE 61 HG23 -0.47 -0.02 -0.26 -0.04 0.93 0.13 8rntA1 ILE 61 HD13 -0.57 -0.03 -0.23 -0.04 0.88 0.00 8rntA1 LEU 62 H -0.05 0.26 0.09 -0.55 8.37 8.13 8rntA1 LEU 62 HA 0.01 0.15 0.78 -0.75 4.35 4.54 8rntA1 LEU 62 HB2 0.04 0.18 0.05 -0.04 1.64 1.87 8rntA1 LEU 62 HB3 0.04 -0.13 -0.01 -0.04 1.64 1.50 8rntA1 LEU 62 HG -0.05 -0.01 -0.22 -0.04 1.64 1.32 8rntA1 LEU 62 HD13 0.09 0.01 -0.23 -0.04 0.93 0.75 8rntA1 LEU 62 HD23 -0.01 0.04 -0.15 -0.04 0.89 0.73 8rntA1 SER 63 H 0.09 0.16 0.17 -0.55 8.46 8.35 8rntA1 SER 63 HA 0.12 0.10 0.36 -0.75 4.49 4.33 8rntA1 SER 63 HB2 -0.04 0.05 0.10 -0.04 3.95 4.02 8rntA1 SER 63 HB3 0.05 -0.02 0.15 -0.04 3.93 4.06 8rntA1 SER 64 H 0.06 -0.00 -0.28 -0.55 8.46 7.69 8rntA1 SER 64 HA 0.03 0.13 0.42 -0.75 4.49 4.32 8rntA1 SER 64 HB2 0.03 0.07 0.07 -0.04 3.95 4.08 8rntA1 SER 64 HB3 0.03 -0.00 0.07 -0.04 3.93 3.99 8rntA1 GLY 65 H 0.10 0.41 -0.35 -0.55 8.43 8.05 8rntA1 GLY 65 HA2 0.10 0.00 0.29 -0.51 4.01 3.89 8rntA1 GLY 65 HA3 0.06 0.15 0.62 -0.51 4.01 4.33 8rntA1 ASP 66 H 0.05 -0.07 -0.38 -0.55 8.40 7.44 8rntA1 ASP 66 HA 0.04 0.12 0.52 -0.75 4.63 4.56 8rntA1 ASP 66 HB2 0.04 -0.11 -0.08 -0.04 2.71 2.52 8rntA1 ASP 66 HB3 0.03 0.13 -0.01 -0.04 2.70 2.81 8rntA1 VAL 67 H 0.06 0.13 0.11 -0.55 8.24 8.00 8rntA1 VAL 67 HA 0.15 0.08 0.57 -0.75 4.13 4.18 8rntA1 VAL 67 HB 0.11 -0.03 0.06 -0.04 2.12 2.23 8rntA1 VAL 67 HG13 0.33 0.06 -0.09 -0.04 0.97 1.23 8rntA1 VAL 67 HG23 0.11 0.00 -0.05 -0.04 0.95 0.97 8rntA1 TYR 68 H 0.16 0.18 0.11 -0.55 8.29 8.20 8rntA1 TYR 68 HA -0.11 -0.03 0.27 -0.75 4.56 3.94 8rntA1 TYR 68 HB2 -0.54 0.05 0.02 -0.04 3.06 2.54 8rntA1 TYR 68 HB3 -0.96 0.06 0.08 -0.04 2.98 2.12 8rntA1 TYR 68 HD2 -0.52 0.06 -0.13 -0.04 7.15 6.52 8rntA1 TYR 68 HE2 -0.02 0.14 -0.55 -0.04 6.85 6.37 8rntA1 SER 69 H -0.52 0.13 0.19 -0.55 8.46 7.71 8rntA1 SER 69 HA -0.10 0.23 0.81 -0.75 4.49 4.68 8rntA1 SER 69 HB2 -0.06 -0.02 0.13 -0.04 3.95 3.97 8rntA1 SER 69 HB3 -0.03 0.09 -0.15 -0.04 3.93 3.80 8rntA1 GLY 70 H -1.85 0.09 -0.00 -0.55 8.43 6.13 8rntA1 GLY 70 HA2 -0.23 -0.05 0.27 -0.51 4.01 3.49 8rntA1 GLY 70 HA3 -0.17 0.23 0.85 -0.51 4.01 4.42 8rntA1 GLY 71 H 0.03 0.02 0.15 -0.55 8.43 8.09 8rntA1 GLY 71 HA2 0.04 -0.01 0.36 -0.51 4.01 3.89 8rntA1 GLY 71 HA3 -0.00 0.23 0.74 -0.51 4.01 4.46 8rntA1 SER 72 H 0.07 0.10 0.15 -0.55 8.46 8.23 8rntA1 SER 72 HA 0.09 0.11 0.53 -0.75 4.49 4.47 8rntA1 SER 72 HB2 0.04 0.02 0.14 -0.04 3.95 4.11 8rntA1 SER 72 HB3 0.04 -0.00 0.16 -0.04 3.93 4.09 8rntA1 PRO 73 HA -0.34 0.11 0.58 -0.51 4.44 4.28 8rntA1 PRO 73 HB2 -0.62 0.07 -0.00 -0.04 2.28 1.68 8rntA1 PRO 73 HB3 -0.85 -0.01 0.04 -0.04 2.02 1.16 8rntA1 PRO 73 HG2 -0.05 0.20 -0.01 -0.04 2.03 2.13 8rntA1 PRO 73 HG3 0.05 0.01 0.04 -0.04 2.03 2.09 8rntA1 PRO 73 HD2 0.03 0.03 0.22 -0.04 3.68 3.93 8rntA1 PRO 73 HD3 0.10 0.17 0.25 -0.04 3.65 4.13 8rntA1 GLY 74 H -0.02 -0.00 -0.21 -0.55 8.43 7.65 8rntA1 GLY 74 HA2 -0.00 0.00 0.26 -0.51 4.01 3.76 8rntA1 GLY 74 HA3 -0.03 0.05 0.44 -0.51 4.01 3.95 8rntA1 ALA 75 H 0.02 0.05 0.22 -0.55 8.40 8.14 8rntA1 ALA 75 HA 0.14 0.30 0.85 -0.75 4.34 4.88 8rntA1 ALA 75 HB3 0.07 -0.05 0.10 -0.04 1.41 1.49 8rntA1 ASP 76 H -0.03 0.09 0.12 -0.55 8.40 8.03 8rntA1 ASP 76 HA -0.02 0.21 1.02 -0.75 4.63 5.08 8rntA1 ASP 76 HB2 -0.03 0.22 0.14 -0.04 2.71 3.00 8rntA1 ASP 76 HB3 -0.05 0.04 0.02 -0.04 2.70 2.66 8rntA1 ARG 77 H -0.13 0.85 0.43 -0.55 8.46 9.06 8rntA1 ARG 77 HA -0.24 0.17 0.96 -0.75 4.34 4.48 8rntA1 ARG 77 HB2 -0.26 -0.09 -0.13 -0.04 1.90 1.38 8rntA1 ARG 77 HB3 -0.18 0.03 -0.09 -0.04 1.80 1.52 8rntA1 ARG 77 HG2 0.01 -0.03 -0.55 -0.04 1.67 1.05 8rntA1 ARG 77 HG3 0.12 0.01 -0.24 -0.04 1.67 1.51 8rntA1 ARG 77 HD2 -0.18 -0.05 -0.36 -0.04 3.22 2.59 8rntA1 ARG 77 HD3 -0.32 0.11 -0.30 -0.04 3.22 2.66 8rntA1 VAL 78 H -0.10 0.68 0.32 -0.55 8.24 8.59 8rntA1 VAL 78 HA -0.23 0.13 0.99 -0.75 4.13 4.27 8rntA1 VAL 78 HB -0.00 0.04 -0.03 -0.04 2.12 2.09 8rntA1 VAL 78 HG13 -0.16 -0.01 -0.03 -0.04 0.97 0.73 8rntA1 VAL 78 HG23 0.30 0.02 -0.13 -0.04 0.95 1.10 8rntA1 VAL 79 H -0.28 0.66 0.36 -0.55 8.24 8.44 8rntA1 VAL 79 HA -0.33 0.42 1.08 -0.75 4.13 4.55 8rntA1 VAL 79 HB -0.71 -0.12 0.07 -0.04 2.12 1.32 8rntA1 VAL 79 HG13 -0.56 0.01 -0.17 -0.04 0.97 0.20 8rntA1 VAL 79 HG23 -0.75 -0.01 -0.28 -0.04 0.95 -0.13 8rntA1 PHE 80 H -0.53 0.64 0.36 -0.55 8.34 8.25 8rntA1 PHE 80 HA -0.06 0.18 0.94 -0.75 4.62 4.93 8rntA1 PHE 80 HB2 0.01 0.00 -0.04 -0.04 3.15 3.08 8rntA1 PHE 80 HB3 -0.03 -0.06 -0.18 -0.04 3.06 2.75 8rntA1 PHE 80 HD2 0.11 0.06 -0.26 -0.04 7.28 7.16 8rntA1 PHE 80 HE2 -0.19 0.01 -0.19 -0.04 7.38 6.97 8rntA1 PHE 80 HZ -0.15 0.12 -0.33 -0.04 7.32 6.92 8rntA1 ASN 81 H 0.24 0.30 0.22 -0.55 8.53 8.74 8rntA1 ASN 81 HA 0.21 0.32 1.01 -0.75 4.76 5.55 8rntA1 ASN 81 HB2 0.04 0.31 0.23 -0.04 2.88 3.41 8rntA1 ASN 81 HB3 0.22 -0.05 -0.09 -0.04 2.79 2.83 8rntA1 ASN 81 HD21 0.06 -0.09 -0.02 -0.04 7.03 6.94 8rntA1 ASN 81 HD22 0.07 0.61 0.03 -0.04 7.74 8.41 8rntA1 GLU 82 H 0.15 0.40 0.14 -0.55 8.60 8.75 8rntA1 GLU 82 HA 0.34 0.11 0.34 -0.75 4.29 4.33 8rntA1 GLU 82 HB2 0.20 0.04 0.12 -0.04 2.09 2.42 8rntA1 GLU 82 HB3 0.13 0.01 0.03 -0.04 1.99 2.12 8rntA1 GLU 82 HG2 0.16 -0.00 0.01 -0.04 2.34 2.46 8rntA1 GLU 82 HG3 0.23 0.02 0.05 -0.04 2.34 2.60 8rntA1 ASN 83 H 0.10 0.05 -0.29 -0.55 8.53 7.84 8rntA1 ASN 83 HA 0.04 0.22 0.68 -0.75 4.76 4.94 8rntA1 ASN 83 HB2 0.03 -0.04 0.03 -0.04 2.88 2.87 8rntA1 ASN 83 HB3 -0.01 0.01 0.10 -0.04 2.79 2.85 8rntA1 ASN 83 HD21 0.03 0.00 -0.01 -0.04 7.03 7.01 8rntA1 ASN 83 HD22 -0.01 0.01 0.05 -0.04 7.74 7.75 8rntA1 ASN 84 H 0.01 0.52 -0.47 -0.55 8.53 8.05 8rntA1 ASN 84 HA -0.42 0.03 0.22 -0.75 4.76 3.85 8rntA1 ASN 84 HB2 -2.00 0.04 -0.15 -0.04 2.88 0.73 8rntA1 ASN 84 HB3 -0.56 0.13 0.02 -0.04 2.79 2.34 8rntA1 ASN 84 HD21 -0.32 -0.04 -0.02 -0.04 7.03 6.61 8rntA1 ASN 84 HD22 -0.47 0.03 -0.01 -0.04 7.74 7.25 8rntA1 GLN 85 H 0.02 -0.04 -0.17 -0.55 8.47 7.74 8rntA1 GLN 85 HA -0.05 0.21 0.81 -0.75 4.36 4.58 8rntA1 GLN 85 HB2 0.04 -0.11 -0.04 -0.04 2.15 2.00 8rntA1 GLN 85 HB3 0.01 0.09 -0.06 -0.04 2.02 2.01 8rntA1 GLN 85 HG2 -0.02 0.06 -0.09 -0.04 2.40 2.31 8rntA1 GLN 85 HG3 -0.03 0.06 -0.34 -0.04 2.39 2.04 8rntA1 GLN 85 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 8rntA1 GLN 85 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 8rntA1 LEU 86 H -0.02 0.15 0.11 -0.55 8.37 8.06 8rntA1 LEU 86 HA -0.01 0.11 0.57 -0.75 4.35 4.27 8rntA1 LEU 86 HB2 -0.04 0.01 0.05 -0.04 1.64 1.62 8rntA1 LEU 86 HB3 -0.02 0.00 0.09 -0.04 1.64 1.66 8rntA1 LEU 86 HG -0.10 0.01 -0.36 -0.04 1.64 1.13 8rntA1 LEU 86 HD13 -0.13 0.03 -0.03 -0.04 0.93 0.77 8rntA1 LEU 86 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 8rntA1 ALA 87 H -0.20 0.70 0.43 -0.55 8.40 8.79 8rntA1 ALA 87 HA -0.23 0.07 0.66 -0.75 4.34 4.09 8rntA1 ALA 87 HB3 -0.97 -0.01 -0.11 -0.04 1.41 0.27 8rntA1 GLY 88 H -0.42 0.36 0.33 -0.55 8.43 8.15 8rntA1 GLY 88 HA2 -0.13 0.10 0.32 -0.51 4.01 3.78 8rntA1 GLY 88 HA3 -0.17 0.10 0.36 -0.51 4.01 3.78 8rntA1 VAL 89 H -0.15 0.30 0.17 -0.55 8.24 8.00 8rntA1 VAL 89 HA -0.31 0.27 1.01 -0.75 4.13 4.35 8rntA1 VAL 89 HB -0.37 -0.02 0.07 -0.04 2.12 1.75 8rntA1 VAL 89 HG13 -0.28 0.01 -0.10 -0.04 0.97 0.56 8rntA1 VAL 89 HG23 -0.85 -0.00 -0.16 -0.04 0.95 -0.10 8rntA1 ILE 90 H -0.26 0.71 0.34 -0.55 8.25 8.49 8rntA1 ILE 90 HA -0.18 0.08 0.90 -0.75 4.18 4.23 8rntA1 ILE 90 HB -0.27 0.08 -0.03 -0.04 1.89 1.62 8rntA1 ILE 90 HG12 -0.48 0.02 -0.13 -0.04 1.49 0.86 8rntA1 ILE 90 HG13 -0.48 0.01 -0.31 -0.04 1.21 0.40 8rntA1 ILE 90 HG23 -0.42 -0.03 -0.33 -0.04 0.93 0.11 8rntA1 ILE 90 HD13 -1.34 -0.00 -0.21 -0.04 0.88 -0.71 8rntA1 THR 91 H 0.07 0.71 0.36 -0.55 8.28 8.87 8rntA1 THR 91 HA 0.05 0.28 0.91 -0.75 4.39 4.88 8rntA1 THR 91 HB 0.03 -0.02 -0.35 -0.04 4.32 3.94 8rntA1 THR 91 HG23 0.04 0.05 -0.19 -0.04 1.22 1.08 8rntA1 HIS 92 H 0.02 0.56 0.30 -0.55 8.41 8.74 8rntA1 HIS 92 HA -0.12 0.33 0.59 -0.75 4.63 4.67 8rntA1 HIS 92 HB2 -0.04 -0.12 0.14 -0.04 3.26 3.21 8rntA1 HIS 92 HB3 -0.08 0.05 0.08 -0.04 3.20 3.21 8rntA1 HIS 92 HD2 -0.02 -0.00 0.03 -0.04 6.97 6.93 8rntA1 HIS 92 HE1 -0.80 0.17 -0.07 -0.04 7.75 7.00 8rntA1 THR 93 H 0.08 -0.04 -0.13 -0.55 8.28 7.64 8rntA1 THR 93 HA 0.05 0.03 0.34 -0.75 4.39 4.07 8rntA1 THR 93 HB 0.05 -0.03 -0.08 -0.04 4.32 4.22 8rntA1 THR 93 HG23 0.03 -0.00 -0.10 -0.04 1.22 1.11 8rntA1 GLY 94 H 0.04 0.11 0.17 -0.55 8.43 8.20 8rntA1 GLY 94 HA2 0.03 -0.01 0.28 -0.51 4.01 3.79 8rntA1 GLY 94 HA3 0.04 0.07 0.45 -0.51 4.01 4.05 8rntA1 ALA 95 H 0.06 0.51 -0.14 -0.55 8.40 8.28 8rntA1 ALA 95 HA 0.06 0.09 0.70 -0.75 4.34 4.44 8rntA1 ALA 95 HB3 0.10 0.04 -0.36 -0.04 1.41 1.15 8rntA1 SER 96 H 0.05 0.10 0.06 -0.55 8.46 8.12 8rntA1 SER 96 HA 0.01 0.07 0.43 -0.75 4.49 4.26 8rntA1 SER 96 HB2 0.01 -0.03 0.04 -0.04 3.95 3.92 8rntA1 SER 96 HB3 0.02 0.01 0.07 -0.04 3.93 3.99 8rntA1 GLY 97 H -0.01 0.06 0.18 -0.55 8.43 8.12 8rntA1 GLY 97 HA2 -0.05 0.03 0.36 -0.51 4.01 3.85 8rntA1 GLY 97 HA3 -0.02 -0.03 0.38 -0.51 4.01 3.82 8rntA1 ASN 98 H -0.03 0.06 0.17 -0.55 8.53 8.18 8rntA1 ASN 99 H 0.02 0.49 -0.23 -0.55 8.53 8.27 8rntA1 ASN 99 HA 0.17 0.01 0.49 -0.75 4.76 4.67 8rntA1 ASN 99 HB2 0.09 0.06 -0.01 -0.04 2.88 2.98 8rntA1 ASN 99 HB3 0.15 -0.05 0.14 -0.04 2.79 2.99 8rntA1 ASN 99 HD21 0.07 -0.06 -0.02 -0.04 7.03 6.98 8rntA1 ASN 99 HD22 0.07 -0.03 0.02 -0.04 7.74 7.76 8rntA1 PHE 100 H 0.28 0.11 0.16 -0.55 8.34 8.34 8rntA1 PHE 100 HA 0.11 0.36 0.86 -0.75 4.62 5.19 8rntA1 PHE 100 HB2 0.32 -0.11 -0.09 -0.04 3.15 3.24 8rntA1 PHE 100 HB3 0.13 0.01 -0.09 -0.04 3.06 3.06 8rntA1 PHE 100 HD2 -0.05 -0.08 -0.26 -0.04 7.28 6.85 8rntA1 PHE 100 HE2 -0.07 -0.01 -0.15 -0.04 7.38 7.12 8rntA1 PHE 100 HZ 0.16 -0.00 -0.13 -0.04 7.32 7.31 8rntA1 VAL 101 H 0.22 0.69 0.35 -0.55 8.24 8.95 8rntA1 VAL 101 HA 0.27 0.16 0.87 -0.75 4.13 4.68 8rntA1 VAL 101 HB 0.06 -0.00 0.09 -0.04 2.12 2.22 8rntA1 VAL 101 HG13 0.12 -0.00 -0.20 -0.04 0.97 0.85 8rntA1 VAL 101 HG23 0.06 0.00 -0.19 -0.04 0.95 0.78 8rntA1 GLU 102 H -0.14 0.14 0.16 -0.55 8.60 8.21 8rntA1 GLU 102 HA -0.36 0.05 0.75 -0.75 4.29 3.97 8rntA1 GLU 102 HB2 -0.18 -0.03 0.10 -0.04 2.09 1.94 8rntA1 GLU 102 HB3 -0.18 0.23 0.10 -0.04 1.99 2.10 8rntA1 GLU 102 HG2 -0.86 -0.02 -0.03 -0.04 2.34 1.39 8rntA1 GLU 102 HG3 -1.07 -0.06 -0.00 -0.04 2.34 1.17 8rntA1 CYS 103 H -0.10 0.48 0.37 -0.55 8.50 8.70 8rntA1 CYS 103 HA 0.03 0.11 0.62 -0.75 4.58 4.58 8rntA1 CYS 103 HB2 0.07 0.06 -0.03 -0.04 2.97 3.03 8rntA1 CYS 103 HB3 0.14 -0.12 -0.33 -0.04 2.97 2.62 8rntA1 THR 104 H 0.04 0.49 0.23 -0.55 8.28 8.49 8rntA1 THR 104 HA 0.01 0.26 0.75 -0.75 4.39 4.65 8rntA1 THR 104 HB -0.00 0.01 0.07 -0.04 4.32 4.36 8rntA1 THR 104 HG23 0.00 0.03 -0.13 -0.04 1.22 1.08